File: C_bigbasis.dat

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cclib-data 1.6.2-2
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area: non-free
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size: 87,912 kB
sloc: python: 16,440; sh: 131; makefile: 79; cpp: 31
file content (3228 lines) | stat: -rw-r--r-- 258,622 bytes
 $DATA  
c atom                                                                          
C1       0
C           6.0      0.0000000000      0.0000000000      0.0000000000
   ACCQC   0
        
 $END      
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:07:40 2017
c atom                                                                          
E(RHF)=      -37.6045782752, E(NUC)=    0.0000000000,    8 ITERS
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 4 23 1.02902144E-02-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 4 24-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
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 4 28-3.48303319E-06-0.00000000E+00-0.00000000E+00-0.00000000E+00
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 5  6-2.52877895E-04-0.00000000E+00-0.00000000E+00-0.00000000E+00-2.54665849E-04
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 5  8-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
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 6 17 1.58772170E+00 7.73501455E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
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 8  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8  8-6.35426759E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8  9 4.26257228E-06 0.00000000E+00 4.26257228E-06 0.00000000E+00 0.00000000E+00
 8 10 9.67282006E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 11-6.48872496E-06 0.00000000E+00-6.48872496E-06 0.00000000E+00 0.00000000E+00
 8 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 13 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 14 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 15 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.50676577E-01 0.00000000E+00
 8 16 0.00000000E+00-1.57031735E+00-1.64425010E-11 0.00000000E+00 1.58962337E+00
 8 17 1.66463345E-11 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 18 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 19 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.79969819E-05
 8 20 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.21973543E-05
 8 21 0.00000000E+00 3.21973543E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 22-1.79670923E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 23 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.78130179E-06
 8 24 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87821514E-06
 8 25 0.00000000E+00 3.87821514E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 26 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 27 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 8 28 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 9  1 6.84111465E+01 4.31120508E+01-2.60954522E-01 2.05741905E-01-1.04183645E-01
 9  2-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9  3-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9  4-0.00000000E+00-0.00000000E+00 1.56033783E-05-7.80168915E-06-7.80168915E-06
 9  5-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.45985763E-05 7.29928814E-06
 9  6 7.29928814E-06-0.00000000E+00-0.00000000E+00-0.00000000E+00 8.67570906E-06
 9  7-4.33785453E-06-4.33785453E-06-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9  8-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9  9-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 10-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 11-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 12 3.78057611E-08 1.41771608E-08 1.41771607E-08-0.00000000E+00-0.00000000E+00
 9 13-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-3.32051806E-08
 9 14-3.32051805E-08 8.30129455E-09-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 15-1.38803561E+01-7.95673335E+00-7.23281094E+00-0.00000000E+00-0.00000000E+00
 9 16-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 17-0.00000000E+00-0.00000000E+00-1.78074143E-05 8.90370714E-06 8.90370713E-06
 9 18-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.61101250E-05-8.05506249E-06
 9 19-8.05506249E-06-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 20-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 21-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.09437659E-02
 9 22-0.00000000E+00-0.00000000E+00-0.00000000E+00-3.15232244E-06 1.57616122E-06
 9 23 1.57616122E-06-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 24-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 25-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-3.48538867E-08
 9 26-1.30702081E-08-1.30702081E-08-0.00000000E+00-0.00000000E+00-0.00000000E+00
 9 27-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.06125195E-08 3.06125195E-08
 9 28-7.65312886E-09-0.00000000E+00-0.00000000E+00-0.00000000E+00
 $END   
 POPULATION ANALYSIS
C            6.00000   0.00000   6.00000  -0.00000
 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 -----
c atom                                                                          
GAUSSIAN              3 MOL ORBITALS    161 PRIMITIVES        1 NUCLEI
  C    1    (CENTRE  1)   0.00000000  0.00000000  0.00000000  CHARGE =  6.0
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1
TYPE ASSIGNMENTS      1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  2  2  2  3  3  3  4  4  4  2  3  4  2  3  4  2  3  4  5
TYPE ASSIGNMENTS      6  7  8  9 10  5  6  7  8  9 10  5  6  7  8  9 10 11 12 13
TYPE ASSIGNMENTS     14 15 16 17 18 19 20 11 12 13 14 15 16 17 18 19 20 21 22 23
TYPE ASSIGNMENTS     24 25 26 27 28 29 30 31 32 33 34 35  1  1  1  2  3  4  2  3
TYPE ASSIGNMENTS      4  2  3  4  5  6  7  8  9 10  5  6  7  8  9 10 11 12 13 14
TYPE ASSIGNMENTS     15 16 17 18 19 20  1  2  3  4  5  6  7  8  9 10 11 12 13 14
TYPE ASSIGNMENTS     15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34
TYPE ASSIGNMENTS     35
EXPONENTS  3.3980000E+04 5.0890000E+03 1.1570000E+03 3.2660000E+02 1.0610000E+02
EXPONENTS  3.8110000E+01 1.4750000E+01 6.0350000E+00 2.5300000E+00 3.3980000E+04
EXPONENTS  5.0890000E+03 1.1570000E+03 3.2660000E+02 1.0610000E+02 3.8110000E+01
EXPONENTS  1.4750000E+01 6.0350000E+00 2.5300000E+00 7.3550000E-01 2.9050000E-01
EXPONENTS  1.1110000E-01 3.4510000E+01 7.9150000E+00 2.3680000E+00 3.4510000E+01
EXPONENTS  7.9150000E+00 2.3680000E+00 3.4510000E+01 7.9150000E+00 2.3680000E+00
EXPONENTS  8.1320000E-01 8.1320000E-01 8.1320000E-01 2.8900000E-01 2.8900000E-01
EXPONENTS  2.8900000E-01 1.0070000E-01 1.0070000E-01 1.0070000E-01 1.8480000E+00
EXPONENTS  1.8480000E+00 1.8480000E+00 1.8480000E+00 1.8480000E+00 1.8480000E+00
EXPONENTS  6.4900000E-01 6.4900000E-01 6.4900000E-01 6.4900000E-01 6.4900000E-01
EXPONENTS  6.4900000E-01 2.2800000E-01 2.2800000E-01 2.2800000E-01 2.2800000E-01
EXPONENTS  2.2800000E-01 2.2800000E-01 1.4190000E+00 1.4190000E+00 1.4190000E+00
EXPONENTS  1.4190000E+00 1.4190000E+00 1.4190000E+00 1.4190000E+00 1.4190000E+00
EXPONENTS  1.4190000E+00 1.4190000E+00 4.8500000E-01 4.8500000E-01 4.8500000E-01
EXPONENTS  4.8500000E-01 4.8500000E-01 4.8500000E-01 4.8500000E-01 4.8500000E-01
EXPONENTS  4.8500000E-01 4.8500000E-01 1.0110000E+00 1.0110000E+00 1.0110000E+00
EXPONENTS  1.0110000E+00 1.0110000E+00 1.0110000E+00 1.0110000E+00 1.0110000E+00
EXPONENTS  1.0110000E+00 1.0110000E+00 1.0110000E+00 1.0110000E+00 1.0110000E+00
EXPONENTS  1.0110000E+00 1.0110000E+00 7.2160000E+00 1.9570000E+01 5.3073000E+01
EXPONENTS  8.1820000E+00 8.1820000E+00 8.1820000E+00 2.4186000E+01 2.4186000E+01
EXPONENTS  2.4186000E+01 7.1494000E+01 7.1494000E+01 7.1494000E+01 8.6560000E+00
EXPONENTS  8.6560000E+00 8.6560000E+00 8.6560000E+00 8.6560000E+00 8.6560000E+00
EXPONENTS  3.3213000E+01 3.3213000E+01 3.3213000E+01 3.3213000E+01 3.3213000E+01
EXPONENTS  3.3213000E+01 2.4694000E+01 2.4694000E+01 2.4694000E+01 2.4694000E+01
EXPONENTS  2.4694000E+01 2.4694000E+01 2.4694000E+01 2.4694000E+01 2.4694000E+01
EXPONENTS  2.4694000E+01 4.1450000E-02 3.2180000E-02 3.2180000E-02 3.2180000E-02
EXPONENTS  7.6600000E-02 7.6600000E-02 7.6600000E-02 7.6600000E-02 7.6600000E-02
EXPONENTS  7.6600000E-02 1.8700000E-01 1.8700000E-01 1.8700000E-01 1.8700000E-01
EXPONENTS  1.8700000E-01 1.8700000E-01 1.8700000E-01 1.8700000E-01 1.8700000E-01
EXPONENTS  1.8700000E-01 4.2400000E-01 4.2400000E-01 4.2400000E-01 4.2400000E-01
EXPONENTS  4.2400000E-01 4.2400000E-01 4.2400000E-01 4.2400000E-01 4.2400000E-01
EXPONENTS  4.2400000E-01 4.2400000E-01 4.2400000E-01 4.2400000E-01 4.2400000E-01
EXPONENTS  4.2400000E-01
MO  1                     OCC NO =   2.00000000 ORB. ENERGY = -11.36492822
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MO  2                     OCC NO =   2.00000000 ORB. ENERGY =  -0.72561668
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MO  3                     OCC NO =   2.00000000 ORB. ENERGY =  -0.35844937
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  0.00000000E+00
END DATA
RHF      ENERGY =      -37.6045782752   VIRIAL(-V/T)  =   2.00002390
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----