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|
$DATA
water
C1 0
O 8.0 0.0000000000 0.0000000000 0.0000000000
STO 3
H 1.0 0.9900000000 0.0000000000 0.0000000000
STO 3
H 1.0 -0.2728810000 0.9516490000 0.0000000000
STO 3
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:30:33 2017
water
E(RHF)= -74.9643287920, E(NUC)= 8.8870072224, 13 ITERS
$VEC
1 1 9.94202990E-01 2.59157151E-02 2.40311554E-03 3.18904296E-03 0.00000000E+00
1 2-5.62726478E-03-5.62726567E-03
2 1-2.34217935E-01 8.45881798E-01 7.04411127E-02 9.34785483E-02-0.00000000E+00
2 2 1.56449309E-01 1.56449336E-01
3 1-1.17687504E-08 6.36837863E-08 4.81820843E-01-3.63078078E-01 0.00000000E+00
3 2 4.46376801E-01-4.46376807E-01
4 1 1.00458159E-01-5.21395067E-01 4.65965488E-01 6.18357071E-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 4.40905546E-01 5.85101037E-01-0.00000000E+00
6 2-7.75800880E-01-7.75800504E-01
7 1 3.90260232E-08-2.79856668E-07 7.79855187E-01-5.87663268E-01 0.00000000E+00
7 2-8.08915389E-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= 0.075831 0.100631 0.000000
DIPOLE 1.007144 1.336525 0.000000
$CISVEC
16 DETS, 10 STATES
STATE 1 ENERGY= -74.5903204319
6.273768E-26 2.490118E-26 1.840104E-25 3.899129E-25 -1.029778E-25
-2.394448E-26 7.071068E-01 4.435384E-08 -6.273768E-26 -2.490118E-26
-1.840104E-25 -3.899129E-25 1.029778E-25 2.394448E-26 -7.071068E-01
-4.435384E-08
STATE 2 ENERGY= -74.5150077566
-3.080108E-24 -3.148706E-24 -2.414515E-23 -1.919136E-23 5.734449E-24
-3.012531E-24 7.071068E-01 1.339249E-07 3.080108E-24 3.148706E-24
2.414515E-23 1.919136E-23 -5.734449E-24 3.012531E-24 7.071068E-01
1.339249E-07
STATE 3 ENERGY= -74.5132556417
-7.179490E-02 4.187342E-09 -2.059012E-07 -1.633350E-01 -6.842274E-01
-1.709596E-07 -2.043784E-25 4.906539E-18 7.179490E-02 -4.187342E-09
2.059012E-07 1.633350E-01 6.842274E-01 1.709596E-07 -2.043784E-25
4.906539E-18
STATE 4 ENERGY= -74.4901149960
-2.966006E-18 -1.177236E-18 -8.699332E-18 -1.843364E-17 4.868411E-18
1.132007E-18 -4.435384E-08 7.071068E-01 2.966006E-18 1.177236E-18
8.699332E-18 1.843364E-17 -4.868411E-18 -1.132007E-18 4.435384E-08
-7.071068E-01
STATE 5 ENERGY= -74.4450050939
2.924123E-08 -3.333527E-02 -3.789966E-01 1.581717E-07 2.219420E-07
-5.960288E-01 5.069806E-24 -1.177569E-16 -2.924123E-08 3.333527E-02
3.789966E-01 -1.581717E-07 -2.219420E-07 5.960288E-01 5.069806E-24
-3.925231E-17
STATE 6 ENERGY= -74.4407757938
-2.863350E-17 -3.701037E-17 -2.851745E-16 -1.786032E-16 5.603610E-17
-4.483251E-17 -1.339249E-07 7.071068E-01 2.863350E-17 3.701037E-17
2.851745E-16 1.786032E-16 -5.603610E-17 4.483251E-17 -1.339249E-07
7.071068E-01
STATE 7 ENERGY= -74.3813542385
4.333607E-02 -1.400482E-08 1.701536E-07 1.751963E-01 -6.836872E-01
-5.128500E-08 -6.153763E-33 1.645045E-25 4.333607E-02 -1.400482E-08
1.701536E-07 1.751963E-01 -6.836872E-01 -5.128500E-08 -6.153763E-33
1.279480E-25
STATE 8 ENERGY= -74.3378200957
7.240866E-08 8.862262E-02 5.897324E-01 1.649535E-07 -1.289641E-07
-3.799496E-01 -1.079033E-23 1.177569E-16 -7.240866E-08 -8.862262E-02
-5.897324E-01 -1.649535E-07 1.289641E-07 3.799496E-01 -1.079033E-23
3.925231E-17
STATE 9 ENERGY= -74.2969138467
2.255141E-08 3.509271E-03 -3.116385E-01 1.073211E-07 -9.631248E-08
6.347197E-01 7.784841E-38 -1.115618E-30 2.255141E-08 3.509271E-03
-3.116385E-01 1.073211E-07 -9.631248E-08 6.347197E-01 7.784841E-38
-5.578089E-31
STATE 10 ENERGY= -74.2593563952
-1.093989E-01 7.523722E-08 1.056326E-07 -6.768212E-01 1.730461E-01
-1.919188E-07 2.598803E-23 -3.532708E-16 1.093989E-01 -7.523722E-08
-1.056326E-07 6.768212E-01 -1.730461E-01 1.919188E-07 2.598803E-23
-1.962616E-16
$END
CIS NATURAL ORBITALS, E(CIS)= -74.5903204319 EXCITED STATE 1
$VEC
1 1 8.16269034E-08-3.69211648E-07 5.48722256E-01-4.13491286E-01 2.50721752E-19
1 2 3.73295915E-01-3.73295772E-01
2 1 1.57316423E-01-7.54402226E-01 4.29137368E-01 5.69485169E-01-5.42101086E-20
2 2 1.60297549E-01 1.60298029E-01
3 1-1.53732774E-01-5.54559195E-01-2.33416836E-01-3.09754651E-01 3.42201311E-18
3 2-2.40840965E-01-2.40840990E-01
4 1 1.00121240E+00-1.76559924E-01-6.97883464E-02-9.26122764E-02-4.79268500E-16
4 2-8.43793556E-02-8.43793634E-02
5 1 1.98859871E-16-3.39676722E-17 6.79029506E-17-7.91654825E-17 1.00000000E+00
5 2-1.10373108E-16 7.76211046E-17
6 1 1.38039204E-01-8.79379006E-01-4.15904143E-01-5.51923054E-01 4.99749439E-20
6 2 7.86837660E-01 7.86837140E-01
7 1-4.40375905E-08 3.16523339E-07-7.34322556E-01 5.53352032E-01 3.33066907E-16
7 2 8.45131049E-01-8.45131586E-01
$END
POPULATION ANALYSIS
O 7.91758 0.08242 7.85279 0.14721
H 1.04121 -0.04121 1.07361 -0.07361
H 1.04121 -0.04121 1.07361 -0.07361
MOMENTS AT POINT 1 X,Y,Z= 0.075831 0.100631 0.000000
DIPOLE -0.032300 -0.042861 0.000000
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
water
GAUSSIAN 7 MOL ORBITALS 21 PRIMITIVES 3 NUCLEI
O 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 8.0
H 2 (CENTRE 2) 1.87082873 0.00000000 0.00000000 CHARGE = 1.0
H 3 (CENTRE 3) -0.51567032 1.79835585 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 = 2.01580222 ORB. ENERGY = 0.00000000
3.47072963E-07 3.35673860E-07 1.04614880E-07 8.83940702E-08 -1.18234210E-07
-8.92331219E-08 9.19356812E-01 5.78116234E-01 9.15833244E-02 -6.92784057E-01
-4.35641206E-01 -6.90128862E-02 4.20071809E-19 2.64152426E-19 4.18461823E-20
1.03378463E-01 9.99831492E-02 3.11603804E-02 -1.03378424E-01 -9.99831109E-02
-3.11603685E-02
MO 2 OCC NO = 2.00362684 ORB. ENERGY = 0.00000000
6.68900506E-01 6.46931448E-01 2.01620275E-01 1.80613704E-01 -2.41585420E-01
-1.82328120E-01 7.18998288E-01 4.52125418E-01 7.16242623E-02 9.54144038E-01
5.99991376E-01 9.50487143E-02 -9.08263371E-20 -5.71140381E-20 -9.04782320E-21
4.43918983E-02 4.29339114E-02 1.33806249E-02 4.43920312E-02 4.29340400E-02
1.33806649E-02
MO 3 OCC NO = 2.00000000 ORB. ENERGY = 0.00000000
-6.53663034E-01 -6.32194428E-01 -1.97027390E-01 1.32768683E-01 -1.77588840E-01
-1.34028947E-01 -3.91078283E-01 -2.45920519E-01 -3.89579419E-02 -5.18978491E-01
-3.26347602E-01 -5.16989431E-02 5.73341253E-18 3.60532365E-18 5.71143840E-19
-6.66971373E-02 -6.45065675E-02 -2.01038795E-02 -6.66971444E-02 -6.45065743E-02
-2.01038816E-02
MO 4 OCC NO = 2.00000000 ORB. ENERGY = 0.00000000
4.25709835E+00 4.11728019E+00 1.28317640E+00 4.22707420E-02 -5.65405324E-02
-4.26719832E-02 -1.16926899E-01 -7.35267716E-02 -1.16478759E-02 -1.55167257E-01
-9.75733349E-02 -1.54572556E-02 -8.02990502E-16 -5.04941976E-16 -7.99912925E-17
-2.33675424E-02 -2.26000697E-02 -7.04345458E-03 -2.33675446E-02 -2.26000718E-02
-7.04345523E-03
MO 5 OCC NO = 1.00000000 ORB. ENERGY = 0.00000000
8.45540889E-16 8.17770337E-16 2.54863295E-16 8.13230248E-18 -1.08776115E-17
-8.20949570E-18 1.13768012E-16 7.15403789E-17 1.13331980E-17 -1.32637823E-16
-8.34062226E-17 -1.32129470E-17 1.67545020E+00 1.05356804E+00 1.66902879E-01
-3.05661054E-17 -2.95622064E-17 -9.21324848E-18 2.14959505E-17 2.07899475E-17
6.47931856E-18
MO 6 OCC NO = 0.99637316 ORB. ENERGY = 0.00000000
5.86934866E-01 5.67657850E-01 1.76914157E-01 2.10534770E-01 -2.81607264E-01
-2.12533203E-01 -6.96826677E-01 -4.38183314E-01 -6.94155988E-02 -9.24719588E-01
-5.81488492E-01 -9.21175467E-02 8.37305295E-20 5.26520039E-20 8.34096202E-21
2.17902380E-01 2.10745695E-01 6.56802281E-02 2.17902236E-01 2.10745556E-01
6.56801846E-02
MO 7 OCC NO = -0.01580222 ORB. ENERGY = 0.00000000
-1.87245337E-07 -1.81095538E-07 -5.64395691E-08 -7.57798038E-08 1.01361609E-07
7.64991187E-08 -1.23032087E+00 -7.73658778E-01 -1.22560549E-01 9.27113770E-01
5.82994018E-01 9.23560473E-02 5.58037015E-16 3.50908650E-16 5.55898258E-17
2.34045822E-01 2.26358930E-01 7.05461913E-02 -2.34045971E-01 -2.26359073E-01
-7.05462361E-02
END DATA
CIS ENERGY = -74.5903204319 VIRIAL(-V/T) = 1.99452241
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
|
