File: dvb_sp.dat

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 $DATA  
divinylbenzene                                                                  
CNH      2

C           6.0     -1.4141666009      0.2368055361      0.0000000000
   STO     3
        
C           6.0     -0.4890106139      1.3167508623      0.0000000000
   STO     3
        
C           6.0      0.8944764246      1.0867984679      0.0000000000
   STO     3
        
H           1.0     -0.8686345061      2.3478022117      0.0000000000
   STO     3
        
H           1.0      1.5869386529      1.9376418845      0.0000000000
   STO     3
        
C           6.0      2.8821282368     -0.5345078875      0.0000000000
   STO     3
        
H           1.0      3.1328930789     -1.6065576856      0.0000000000
   STO     3
        
C           6.0      3.8817797089      0.3641926304      0.0000000000
   STO     3
        
H           1.0      3.7014424111      1.4452289971      0.0000000000
   STO     3
        
H           1.0      4.9319228560      0.0481535100      0.0000000000
   STO     3
        
 $END      
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:26:13 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
 1  6-1.92278969E-02-7.70966971E-03-1.32341799E-03 4.16851232E-03 0.00000000E+00
 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
 1  9-6.70975321E-03 3.97346530E-03-9.05284879E-04 0.00000000E+00-3.23187281E-04
 1 10 3.23187281E-04-1.79093727E-04-4.70880382E-04-2.81383902E-04 6.61766006E-06
 1 11 0.00000000E+00 1.79093727E-04 4.70880382E-04-2.81383902E-04 6.61766006E-06
 1 12 0.00000000E+00 1.49196834E-04-1.49196834E-04 2.83541865E-05-2.83541865E-05
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 3  3 1.17407225E-02 6.78937616E-04-1.91653044E-05 1.32524955E-04-0.00000000E+00
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 3  5-9.59964002E-03-5.48063186E-04-9.56185806E-05-1.29196763E-04-0.00000000E+00
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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
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
divinylbenzene                                                                  
GAUSSIAN             35 MOL ORBITALS    180 PRIMITIVES       20 NUCLEI
  C    1    (CENTRE  1)   2.67238738 -0.44749758  0.00000000  CHARGE =  6.0
  C    2    (CENTRE  2)  -2.67238738  0.44749758  0.00000000  CHARGE =  6.0
  C    3    (CENTRE  3)   0.92409607 -2.48829832  0.00000000  CHARGE =  6.0
  C    4    (CENTRE  4)  -0.92409607  2.48829832  0.00000000  CHARGE =  6.0
  C    5    (CENTRE  5)  -1.69031534 -2.05375131  0.00000000  CHARGE =  6.0
  C    6    (CENTRE  6)   1.69031534  2.05375131  0.00000000  CHARGE =  6.0
  H    7    (CENTRE  7)   1.64148120 -4.43670285  0.00000000  CHARGE =  1.0
  H    8    (CENTRE  8)  -1.64148120  4.43670285  0.00000000  CHARGE =  1.0
  H    9    (CENTRE  9)  -2.99887921 -3.66161222  0.00000000  CHARGE =  1.0
  H   10    (CENTRE 10)   2.99887921  3.66161222  0.00000000  CHARGE =  1.0
  C   11    (CENTRE 11)  -5.44643263  1.01007345  0.00000000  CHARGE =  6.0
  C   12    (CENTRE 12)   5.44643263 -1.01007345  0.00000000  CHARGE =  6.0
  H   13    (CENTRE 13)  -5.92030947  3.03595381  0.00000000  CHARGE =  1.0
  H   14    (CENTRE 14)   5.92030947 -3.03595381  0.00000000  CHARGE =  1.0
  C   15    (CENTRE 15)  -7.33549999 -0.68822428  0.00000000  CHARGE =  6.0
  C   16    (CENTRE 16)   7.33549999  0.68822428  0.00000000  CHARGE =  6.0
  H   17    (CENTRE 17)  -6.99471192 -2.73108679  0.00000000  CHARGE =  1.0
  H   18    (CENTRE 18)   6.99471192  2.73108679  0.00000000  CHARGE =  1.0
  H   19    (CENTRE 19)  -9.31998279 -0.09099694  0.00000000  CHARGE =  1.0
  H   20    (CENTRE 20)   9.31998279  0.09099694  0.00000000  CHARGE =  1.0
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  2  2  2  2  2
CENTRE ASSIGNMENTS    2  2  2  2  2  2  2  2  2  2  3  3  3  3  3  3  3  3  3  3
CENTRE ASSIGNMENTS    3  3  3  3  3  4  4  4  4  4  4  4  4  4  4  4  4  4  4  4
CENTRE ASSIGNMENTS    5  5  5  5  5  5  5  5  5  5  5  5  5  5  5  6  6  6  6  6
CENTRE ASSIGNMENTS    6  6  6  6  6  6  6  6  6  6  7  7  7  8  8  8  9  9  9 10
CENTRE ASSIGNMENTS   10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12
CENTRE ASSIGNMENTS   12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 15 15
CENTRE ASSIGNMENTS   15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16
CENTRE ASSIGNMENTS   16 16 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20
TYPE ASSIGNMENTS      1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1
TYPE ASSIGNMENTS      1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  2  2  2  3
TYPE ASSIGNMENTS      3  3  4  4  4  1  1  1  1  1  1  2  2  2  3  3  3  4  4  4
TYPE ASSIGNMENTS      1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1
TYPE ASSIGNMENTS      1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1
TYPE ASSIGNMENTS      1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  2
TYPE ASSIGNMENTS      2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1  1  1  1  1
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
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 = -10.01621469
  1.89356556E+00  1.83137417E+00  5.70759336E-01 -5.05141791E-03  6.75667954E-03
  5.09936684E-03 -7.77261272E-04 -4.88762746E-04 -7.74282306E-05  1.68732487E-05
  1.06103516E-05  1.68085796E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -1.89356556E+00 -1.83137417E+00 -5.70759336E-01  5.05141791E-03 -6.75667954E-03
 -5.09936684E-03 -7.77261272E-04 -4.88762746E-04 -7.74282306E-05  1.68732487E-05
  1.06103516E-05  1.68085796E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -5.12260687E-02 -4.95436235E-02 -1.54405834E-02  1.23944603E-03 -1.65785919E-03
 -1.25121106E-03 -2.24944359E-03 -1.41451049E-03 -2.24082227E-04 -3.02501633E-03
 -1.90221144E-03 -3.01342252E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.12260687E-02  4.95436235E-02  1.54405834E-02 -1.23944603E-03  1.65785919E-03
  1.25121106E-03 -2.24944359E-03 -1.41451049E-03 -2.24082227E-04 -3.02501633E-03
 -1.90221144E-03 -3.01342252E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.20655764E-02  5.03555588E-02  1.56936282E-02 -1.23367966E-03  1.65014621E-03
  1.24538996E-03 -1.13290470E-03 -7.12400878E-04 -1.12856268E-04  3.56843207E-03
  2.24392584E-03  3.55475554E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -5.20655764E-02 -5.03555588E-02 -1.56936282E-02  1.23367966E-03 -1.65014621E-03
 -1.24538996E-03 -1.13290470E-03 -7.12400878E-04 -1.12856268E-04  3.56843207E-03
  2.24392584E-03  3.55475554E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  9.29431376E-05  8.98905563E-05  2.80149601E-05 -9.29431376E-05 -8.98905563E-05
 -2.80149601E-05 -9.25888147E-05 -8.95478706E-05 -2.79081599E-05  9.25888147E-05
  8.95478706E-05  2.79081599E-05  7.32532182E-02  7.08473235E-02  2.20800162E-02
 -1.07367583E-03  1.43612816E-03  1.08386735E-03  3.40146315E-03  2.13893130E-03
  3.38842655E-04 -7.74964147E-04 -4.87318252E-04 -7.71993985E-05  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -7.32532182E-02 -7.08473235E-02 -2.20800162E-02
  1.07367583E-03 -1.43612816E-03 -1.08386735E-03  3.40146315E-03  2.13893130E-03
  3.38842655E-04 -7.74964147E-04 -4.87318252E-04 -7.71993985E-05  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -8.95016614E-05 -8.65621103E-05 -2.69776288E-05
  8.95016614E-05  8.65621103E-05  2.69776288E-05 -4.84952576E-04 -4.69025019E-04
 -1.46174612E-04  7.53489541E-05 -1.00785313E-04 -7.60641794E-05 -2.40877143E-04
 -1.51470012E-04 -2.39953947E-05  5.66501154E-06  3.56231127E-06  5.64329956E-07
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.84952576E-04  4.69025019E-04
  1.46174612E-04 -7.53489541E-05  1.00785313E-04  7.60641794E-05 -2.40877143E-04
 -1.51470012E-04 -2.39953947E-05  5.66501154E-06  3.56231127E-06  5.64329956E-07
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.13177291E-05  3.99607088E-05
  1.24540075E-05 -4.13177291E-05 -3.99607088E-05 -1.24540075E-05  7.85224835E-06
  7.59435275E-06  2.36682804E-06 -7.85224835E-06 -7.59435275E-06 -2.36682804E-06
MO  2                     OCC NO =   2.00000000 ORB. ENERGY = -10.01616627
  1.89355593E+00  1.83136486E+00  5.70756435E-01 -5.01811985E-03  6.71214069E-03
  5.06575271E-03 -5.41266554E-04 -3.40362934E-04 -5.39192072E-05 -2.78103171E-05
 -1.74878737E-05 -2.77037301E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.89355593E+00  1.83136486E+00  5.70756435E-01 -5.01811985E-03  6.71214069E-03
  5.06575271E-03  5.41266554E-04  3.40362934E-04  5.39192072E-05  2.78103171E-05
  1.74878737E-05  2.77037301E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -5.25038965E-02 -5.07794829E-02 -1.58257468E-02  1.10894496E-03 -1.48330348E-03
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  1.78838346E-03  2.83309987E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
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  1.85981675E-05  6.18503461E-05  5.98189621E-05  1.86429576E-05  6.18503461E-05
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END DATA
B3LYP    ENERGY =     -382.0506353326   VIRIAL(-V/T)  =   2.01651577
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----