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|
$DATA
water
C1 0
O 8.0 0.0000000100 0.0666785426 0.0000000000
STO 3
H 1.0 -0.7906492179 -0.5291182334 0.0000000000
STO 3
H 1.0 0.7906490586 -0.5291183535 0.0000000000
STO 3
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:30:37 2017
water
E(RHF)= -74.9643287920, E(NUC)= 8.8870072224, 13 ITERS
$VEC
1 1 9.94202990E-01 2.59157151E-02 7.77903236E-11-3.99311399E-03-0.00000000E+00
1 2-5.62726477E-03-5.62726568E-03
2 1-2.34217935E-01 8.45881798E-01 6.52382742E-09-1.17047808E-01 0.00000000E+00
2 2 1.56449309E-01 1.56449336E-01
3 1 1.18849599E-08-6.42672087E-08 6.03305077E-01-9.88134397E-08-0.00000000E+00
3 2-4.46376801E-01 4.46376807E-01
4 1-1.00458159E-01 5.21395067E-01 1.04547597E-07 7.74266946E-01-0.00000000E+00
4 2-2.89063958E-01-2.89063907E-01
5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
5 2 0.00000000E+00 0.00000000E+00
6 1-1.28350522E-01 8.32525679E-01-3.20148469E-07-7.32626047E-01-0.00000000E+00
6 2-7.75800879E-01-7.75800505E-01
7 1-3.89359312E-08 2.79136871E-07 9.76484628E-01-3.04617448E-07 0.00000000E+00
7 2 8.08915390E-01-8.08915850E-01
$END
POPULATION ANALYSIS
O 8.33921 -0.33921 8.23786 -0.23786
H 0.83039 0.16961 0.88107 0.11893
H 0.83039 0.16961 0.88107 0.11893
MOMENTS AT POINT 1 X,Y,Z= 0.000000 -0.000000 0.000000
DIPOLE -0.000000 -1.673511 0.000000
$CISVEC
8 SAPS, 5 STATES
STATE 1 ENERGY= -74.5150077566
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 1.000000E+00 -1.889510E-07
STATE 2 ENERGY= -74.4407757938
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 1.889510E-07 1.000000E+00
STATE 3 ENERGY= -74.3813542385
6.128646E-02 1.954544E-08 -2.422998E-07 2.477650E-01 9.668798E-01
-6.623341E-08 0.000000E+00 0.000000E+00
STATE 4 ENERGY= -74.2969138467
3.105635E-08 -4.962859E-03 4.407234E-01 1.508606E-07 1.314082E-07
8.976292E-01 0.000000E+00 0.000000E+00
STATE 5 ENERGY= -74.1904032518
1.841666E-10 4.863392E-02 8.966844E-01 1.414360E-07 1.573304E-07
-4.399906E-01 0.000000E+00 0.000000E+00
$END
CIS NATURAL ORBITALS, E(CIS)= -74.5150077566 EXCITED STATE 1
$VEC
1 1-9.59156763E-01 4.43539361E-01 1.53503319E-01 1.48819755E-01-3.88578059E-16
1 2-1.18299730E-01 1.08850076E-01
2 1-2.79433223E-01-7.85478842E-01-6.17457465E-02-5.33269827E-01-7.77156117E-16
2 2 1.97696897E-01 1.06327377E-01
3 1-2.31059503E-01 1.55180270E-01-5.75909652E-01 1.61420974E-01-1.31838984E-16
3 2 3.73602453E-01-4.78612210E-01
4 1 4.40039927E-02 3.87627868E-01-7.02088450E-02-5.29740199E-01-2.22044605E-16
4 2 3.38615698E-01 2.34722728E-01
5 1 2.31611745E-04-1.50231352E-03 9.10664936E-10 1.32204212E-03-9.99998372E-01
5 2 1.39995247E-03 1.39995124E-03
6 1-1.28350313E-01 8.32524324E-01-5.04655410E-07-7.32624854E-01-1.80452515E-03
6 2-7.75799769E-01-7.75799089E-01
7 1-6.31878921E-08 4.36443444E-07 9.76484628E-01-4.43047883E-07-3.30872245E-24
7 2 8.08915243E-01-8.08915996E-01
$END
POPULATION ANALYSIS
O 7.69783 0.30217 7.66045 0.33955
H 1.15109 -0.15109 1.16978 -0.16978
H 1.15109 -0.15109 1.16978 -0.16978
MOMENTS AT POINT 1 X,Y,Z= 0.000000 -0.000000 0.000000
DIPOLE 0.000003 0.764898 0.000000
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
water
GAUSSIAN 7 MOL ORBITALS 21 PRIMITIVES 3 NUCLEI
O 1 (CENTRE 1) 0.00000002 0.12600417 0.00000000 CHARGE = 8.0
H 2 (CENTRE 2) -1.49411037 -0.99988848 0.00000000 CHARGE = 1.0
H 3 (CENTRE 3) 1.49411007 -0.99988870 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 3 3
CENTRE ASSIGNMENTS 3
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
EXPONENTS 1.3070932E+02 2.3808866E+01 6.4436083E+00 5.0331513E+00 1.1695961E+00
EXPONENTS 3.8038896E-01 5.0331513E+00 1.1695961E+00 3.8038896E-01 5.0331513E+00
EXPONENTS 1.1695961E+00 3.8038896E-01 5.0331513E+00 1.1695961E+00 3.8038896E-01
EXPONENTS 3.4252509E+00 6.2391373E-01 1.6885540E-01 3.4252509E+00 6.2391373E-01
EXPONENTS 1.6885540E-01
MO 1 OCC NO = 2.00000000 ORB. ENERGY = 0.00000000
-4.07828015E+00 -3.94433501E+00 -1.22927694E+00 -1.06189091E-01 1.42036488E-01
1.07197056E-01 2.57187166E-01 1.61726191E-01 2.56201459E-02 2.49340088E-01
1.56791738E-01 2.48384456E-02 -6.51043184E-16 -4.09393425E-16 -6.48547967E-17
-3.27612593E-02 -3.16852637E-02 -9.87491273E-03 3.01443257E-02 2.91542794E-02
9.08611546E-03
MO 2 OCC NO = 2.00000000 ORB. ENERGY = 0.00000000
-1.18813421E+00 -1.14911169E+00 -3.58127920E-01 1.88053850E-01 -2.51537216E-01
-1.89838890E-01 -1.03451923E-01 -6.50533453E-02 -1.03055429E-02 -8.93467037E-01
-5.61836049E-01 -8.90042695E-02 -1.30208637E-15 -8.18786850E-16 -1.29709593E-16
5.47490626E-02 5.29509098E-02 1.65024857E-02 2.94457035E-02 2.84786025E-02
8.87553649E-03
MO 3 OCC NO = 2.00000000 ORB. ENERGY = 0.00000000
-9.82451902E-01 -9.50184707E-01 -2.96131070E-01 -3.71521747E-02 4.96940350E-02
3.75048296E-02 -9.64907940E-01 -6.06760006E-01 -9.61209791E-02 2.70452802E-01
1.70067980E-01 2.69416253E-02 -2.20889652E-16 -1.38901341E-16 -2.20043060E-17
1.03463354E-01 1.00065252E-01 3.11859683E-02 -1.32544164E-01 -1.28190945E-01
-3.99515182E-02
MO 4 OCC NO = 2.00000000 ORB. ENERGY = 0.00000000
1.87102481E-01 1.80957374E-01 5.63965094E-02 -9.28031528E-02 1.24131714E-01
9.36840563E-02 -1.17631423E-01 -7.39697955E-02 -1.17180584E-02 -8.87553320E-01
-5.58117345E-01 -8.84151644E-02 -3.72024677E-16 -2.33939100E-16 -3.70598838E-17
9.37743200E-02 9.06944398E-02 2.82654954E-02 6.50027872E-02 6.28678658E-02
1.95931678E-02
MO 5 OCC NO = 1.00000000 ORB. ENERGY = 0.00000000
9.84800002E-04 9.52455687E-04 2.96838835E-04 3.59673395E-04 -4.81092222E-04
-3.63087477E-04 1.52577375E-09 9.59447475E-10 1.51992600E-10 2.21501574E-03
1.39286133E-03 2.20652637E-04 -1.67544747E+00 -1.05356633E+00 -1.66902607E-01
3.87694935E-04 3.74961662E-04 1.16859172E-04 3.87694595E-04 3.74961334E-04
1.16859070E-04
MO 6 OCC NO = 1.00000000 ORB. ENERGY = 0.00000000
-5.45738252E-01 -5.27814278E-01 -1.64496656E-01 -1.99317150E-01 2.66602790E-01
2.01209103E-01 -8.45525005E-07 -5.31688813E-07 -8.42284408E-08 -1.22747646E+00
-7.71870134E-01 -1.22277197E-01 -3.02339201E-03 -1.90119003E-03 -3.01180442E-04
-2.14845609E-01 -2.07789319E-01 -6.47588548E-02 -2.14845420E-01 -2.07789137E-01
-6.47587980E-02
MO 7 OCC NO = 0.00000000 ORB. ENERGY = 0.00000000
-2.68671333E-07 -2.59847216E-07 -8.09830274E-08 -1.04490236E-07 1.39764132E-07
1.05482076E-07 1.63605136E+00 1.02879300E+00 1.62978096E-01 -7.42304663E-07
-4.66781092E-07 -7.39459673E-08 -5.54359968E-24 -3.48596424E-24 -5.52235303E-25
2.24016421E-01 2.16658930E-01 6.75231250E-02 -2.24016630E-01 -2.16659131E-01
-6.75231878E-02
END DATA
CIS ENERGY = -74.5150077566 VIRIAL(-V/T) = 1.99767958
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
|
