mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-24 13:23:39 +01:00
570 lines
18 KiB
Plaintext
570 lines
18 KiB
Plaintext
HYDROGEN
|
|
S 2
|
|
1 0.382870E+04 0.110942E-01
|
|
2 0.153148E+03 0.500000E+00
|
|
S 2
|
|
1 0.122519E+02 0.704473E-01
|
|
2 0.186872E+01 0.500000E+00
|
|
S 1
|
|
1 0.418210E+00 1.0000000
|
|
S 1
|
|
1 0.106100E+00 1.0000000
|
|
S 1
|
|
1 0.25628E-01 1.0000000
|
|
P 1
|
|
1 0.9000000000E+01 1.0000000
|
|
P 1
|
|
1 0.1000000000E+01 1.0000000
|
|
P 1
|
|
1 0.76884E-01 1.0000000
|
|
|
|
HELIUM
|
|
S 2
|
|
1 0.115204E+05 0.111001E-01
|
|
2 0.460816E+03 0.500000E+00
|
|
S 2
|
|
1 0.368653E+02 0.752027E-01
|
|
2 0.558019E+01 0.500000E+00
|
|
S 1
|
|
1 0.119170E+01 1.0000000
|
|
S 1
|
|
1 0.268924E+00 1.0000000
|
|
S 1
|
|
1 0.58070E-01 1.0000000
|
|
P 1
|
|
1 0.1305000000E+02 1.0000000
|
|
P 1
|
|
1 0.1450000000E+01 1.0000000
|
|
P 1
|
|
1 0.17420E+00 1.0000000
|
|
|
|
BORON
|
|
S 4
|
|
1 0.263742E+06 0.813400E-04
|
|
2 0.105497E+05 0.366127E-02
|
|
3 0.843975E+03 0.642936E-01
|
|
4 0.127077E+03 0.500000E+00
|
|
S 2
|
|
1 0.288624E+02 0.199641E+00
|
|
2 0.792974E+01 0.500000E+00
|
|
S 1
|
|
1 0.236371E+01 1.0000000
|
|
S 1
|
|
1 0.346703E+00 1.0000000
|
|
S 1
|
|
1 0.105954E+00 1.0000000
|
|
S 1
|
|
1 0.30520E-01 1.0000000
|
|
P 2
|
|
1 0.377831E+02 0.352823E-01
|
|
2 0.581278E+01 0.500000E+00
|
|
P 1
|
|
1 0.120024E+01 1.0000000
|
|
P 1
|
|
1 0.326860E+00 1.0000000
|
|
P 1
|
|
1 0.862643E-01 1.0000000
|
|
P 1
|
|
1 0.21630E-01 1.0000000
|
|
D 1
|
|
1 0.1400000000E+02 1.0000000
|
|
D 1
|
|
1 0.7000000000E+00 1.0000000
|
|
D 1
|
|
1 0.64880E-01 1.0000000
|
|
|
|
CARBON
|
|
S 4
|
|
1 0.391451E+06 0.811630E-04
|
|
2 0.156580E+05 0.365259E-02
|
|
3 0.125264E+04 0.641773E-01
|
|
4 0.188566E+03 0.500000E+00
|
|
S 2
|
|
1 0.428391E+02 0.197197E+00
|
|
2 0.118181E+02 0.500000E+00
|
|
S 1
|
|
1 0.355674E+01 1.0000000
|
|
S 1
|
|
1 0.542575E+00 1.0000000
|
|
S 1
|
|
1 0.160585E+00 1.0000000
|
|
S 1
|
|
1 0.44856E-01 1.0000000
|
|
P 2
|
|
1 0.594271E+02 0.341178E-01
|
|
2 0.914263E+01 0.500000E+00
|
|
P 1
|
|
1 0.192985E+01 1.0000000
|
|
P 1
|
|
1 0.525223E+00 1.0000000
|
|
P 1
|
|
1 0.136083E+00 1.0000000
|
|
P 1
|
|
1 0.33518E-01 1.0000000
|
|
D 1
|
|
1 0.1600000000E+02 1.0000000
|
|
D 1
|
|
1 0.8000000000E+00 1.0000000
|
|
D 1
|
|
1 0.10055E+00 1.0000000
|
|
|
|
NITROGEN
|
|
S 4
|
|
1 0.544422E+06 0.810423E-04
|
|
2 0.217769E+05 0.364660E-02
|
|
3 0.174215E+04 0.640976E-01
|
|
4 0.262213E+03 0.500000E+00
|
|
S 2
|
|
1 0.595848E+02 0.195519E+00
|
|
2 0.164888E+02 0.500000E+00
|
|
S 1
|
|
1 0.499450E+01 1.0000000
|
|
S 1
|
|
1 0.786729E+00 1.0000000
|
|
S 1
|
|
1 0.228369E+00 1.0000000
|
|
S 1
|
|
1 0.62739E-01 1.0000000
|
|
P 2
|
|
1 0.853554E+02 0.334788E-01
|
|
2 0.131316E+02 0.500000E+00
|
|
P 1
|
|
1 0.281081E+01 1.0000000
|
|
P 1
|
|
1 0.763512E+00 1.0000000
|
|
P 1
|
|
1 0.195601E+00 1.0000000
|
|
P 1
|
|
1 0.47707E-01 1.0000000
|
|
D 1
|
|
1 0.1800000000E+02 1.0000000
|
|
D 1
|
|
1 0.9000000000E+00 1.0000000
|
|
D 1
|
|
1 0.14312E+00 1.0000000
|
|
|
|
OXYGEN
|
|
S 4
|
|
1 0.720859E+06 0.809643E-04
|
|
2 0.288343E+05 0.364263E-02
|
|
3 0.230675E+04 0.640470E-01
|
|
4 0.347150E+03 0.500000E+00
|
|
S 2
|
|
1 0.788896E+02 0.194581E+00
|
|
2 0.218763E+02 0.500000E+00
|
|
S 1
|
|
1 0.666456E+01 1.0000000
|
|
S 1
|
|
1 0.106692E+01 1.0000000
|
|
S 1
|
|
1 0.307004E+00 1.0000000
|
|
S 1
|
|
1 0.83425E-01 1.0000000
|
|
P 2
|
|
1 0.110642E+03 0.332809E-01
|
|
2 0.170219E+02 0.500000E+00
|
|
P 1
|
|
1 0.368382E+01 1.0000000
|
|
P 1
|
|
1 0.992342E+00 1.0000000
|
|
P 1
|
|
1 0.244868E+00 1.0000000
|
|
P 1
|
|
1 0.57616E-01 1.0000000
|
|
D 1
|
|
1 0.2000000000E+02 1.0000000
|
|
D 1
|
|
1 0.1000000000E+01 1.0000000
|
|
D 1
|
|
1 0.17285E+00 1.0000000
|
|
|
|
FLUORINE
|
|
S 4
|
|
1 0.923325E+06 0.808980E-04
|
|
2 0.369330E+05 0.363941E-02
|
|
3 0.295464E+04 0.640039E-01
|
|
4 0.444615E+03 0.500000E+00
|
|
S 2
|
|
1 0.101047E+03 0.193695E+00
|
|
2 0.280679E+02 0.500000E+00
|
|
S 1
|
|
1 0.858366E+01 1.0000000
|
|
S 1
|
|
1 0.139861E+01 1.0000000
|
|
S 1
|
|
1 0.399692E+00 1.0000000
|
|
S 1
|
|
1 0.10802E+00 1.0000000
|
|
P 2
|
|
1 0.142242E+03 0.329952E-01
|
|
2 0.218834E+02 0.500000E+00
|
|
P 1
|
|
1 0.477691E+01 1.0000000
|
|
P 1
|
|
1 0.128233E+01 1.0000000
|
|
P 1
|
|
1 0.311272E+00 1.0000000
|
|
P 1
|
|
1 0.72054E-01 1.0000000
|
|
D 1
|
|
1 0.2200000000E+02 1.0000000
|
|
D 1
|
|
1 0.1100000000E+01 1.0000000
|
|
D 1
|
|
1 0.21616E+00 1.0000000
|
|
|
|
NEON
|
|
S 4
|
|
1 0.115003E+07 0.808499E-04
|
|
2 0.460012E+05 0.363707E-02
|
|
3 0.368010E+04 0.639723E-01
|
|
4 0.553749E+03 0.500000E+00
|
|
S 2
|
|
1 0.125865E+03 0.193082E+00
|
|
2 0.350132E+02 0.500000E+00
|
|
S 1
|
|
1 0.107389E+02 1.0000000
|
|
S 1
|
|
1 0.176925E+01 1.0000000
|
|
S 1
|
|
1 0.501491E+00 1.0000000
|
|
S 1
|
|
1 0.13450E+00 1.0000000
|
|
P 2
|
|
1 0.178762E+03 0.327380E-01
|
|
2 0.275018E+02 0.500000E+00
|
|
P 1
|
|
1 0.603973E+01 1.0000000
|
|
P 1
|
|
1 0.161900E+01 1.0000000
|
|
P 1
|
|
1 0.389699E+00 1.0000000
|
|
P 1
|
|
1 0.89500E-01 1.0000000
|
|
D 1
|
|
1 0.2400000000E+02 1.0000000
|
|
D 1
|
|
1 0.1200000000E+01 1.0000000
|
|
D 1
|
|
1 0.26850E+00 1.0000000
|
|
|
|
ALUMINUM
|
|
S 8
|
|
1 0.108444E+08 0.848720E-06
|
|
2 0.433777E+06 0.381407E-04
|
|
3 0.347021E+05 0.676178E-03
|
|
4 0.520595E+04 0.547275E-02
|
|
5 0.118524E+04 0.278528E-01
|
|
6 0.335698E+03 0.106875E+00
|
|
7 0.109232E+03 0.297900E+00
|
|
8 0.391198E+02 0.500000E+00
|
|
S 9
|
|
1 0.108444E+08 0.541530E-06
|
|
2 0.433777E+06 0.245070E-04
|
|
3 0.347021E+05 0.430015E-03
|
|
4 0.520595E+04 0.354644E-02
|
|
5 0.118524E+04 0.178316E-01
|
|
6 0.335698E+03 0.732330E-01
|
|
7 0.109232E+03 0.215468E+00
|
|
8 0.391198E+02 0.500000E+00
|
|
9 0.147087E+02 0.418328E+00
|
|
S 1
|
|
1 0.348959E+01 1.0000000
|
|
S 1
|
|
1 0.119362E+01 1.0000000
|
|
S 1
|
|
1 0.195848E+00 1.0000000
|
|
S 1
|
|
1 0.714389E-01 1.0000000
|
|
S 1
|
|
1 0.24290E-01 1.0000000
|
|
P 4
|
|
1 0.165334E+04 0.800968E-03
|
|
2 0.254359E+03 0.153454E-01
|
|
3 0.595137E+02 0.122605E+00
|
|
4 0.187084E+02 0.500000E+00
|
|
P 2
|
|
1 0.673615E+01 0.317338E+00
|
|
2 0.250453E+01 0.500000E+00
|
|
P 1
|
|
1 0.908205E+00 1.0000000
|
|
P 1
|
|
1 0.209090E+00 1.0000000
|
|
P 1
|
|
1 0.569900E-01 1.0000000
|
|
P 1
|
|
1 0.14730E-01 1.0000000
|
|
D 1
|
|
1 0.7200000000E+02 1.0000000
|
|
D 1
|
|
1 0.4000000000E+00 1.0000000
|
|
D 1
|
|
1 0.44190E-01 1.0000000
|
|
|
|
SILICON
|
|
S 8
|
|
1 0.128947E+08 0.825930E-06
|
|
2 0.515787E+06 0.371106E-04
|
|
3 0.412629E+05 0.657906E-03
|
|
4 0.618962E+04 0.532723E-02
|
|
5 0.140869E+04 0.271494E-01
|
|
6 0.398772E+03 0.104558E+00
|
|
7 0.129686E+03 0.293726E+00
|
|
8 0.464249E+02 0.500000E+00
|
|
S 9
|
|
1 0.128947E+08 0.530856E-06
|
|
2 0.515787E+06 0.240091E-04
|
|
3 0.412629E+05 0.421544E-03
|
|
4 0.618962E+04 0.347473E-02
|
|
5 0.140869E+04 0.175175E-01
|
|
6 0.398772E+03 0.720322E-01
|
|
7 0.129686E+03 0.214052E+00
|
|
8 0.464249E+02 0.500000E+00
|
|
9 0.174546E+02 0.436178E+00
|
|
S 1
|
|
1 0.422221E+01 1.0000000
|
|
S 1
|
|
1 0.149332E+01 1.0000000
|
|
S 1
|
|
1 0.271735E+00 1.0000000
|
|
S 1
|
|
1 0.985023E-01 1.0000000
|
|
S 1
|
|
1 0.33293E-01 1.0000000
|
|
P 4
|
|
1 0.201973E+04 0.781200E-03
|
|
2 0.310728E+03 0.150288E-01
|
|
3 0.728229E+02 0.121019E+00
|
|
4 0.229850E+02 0.500000E+00
|
|
P 2
|
|
1 0.832134E+01 0.312899E+00
|
|
2 0.313533E+01 0.500000E+00
|
|
P 1
|
|
1 0.116925E+01 1.0000000
|
|
P 1
|
|
1 0.292809E+00 1.0000000
|
|
P 1
|
|
1 0.827039E-01 1.0000000
|
|
P 1
|
|
1 0.22111E-01 1.0000000
|
|
D 1
|
|
1 0.8100000000E+02 1.0000000
|
|
D 1
|
|
1 0.4500000000E+00 1.0000000
|
|
D 1
|
|
1 0.66332E-01 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 8
|
|
1 0.150228E+08 0.813995E-06
|
|
2 0.600913E+06 0.365700E-04
|
|
3 0.480730E+05 0.648388E-03
|
|
4 0.721140E+04 0.524965E-02
|
|
5 0.164172E+04 0.267525E-01
|
|
6 0.464916E+03 0.103167E+00
|
|
7 0.151278E+03 0.291066E+00
|
|
8 0.541891E+02 0.500000E+00
|
|
S 9
|
|
1 0.150228E+08 0.525581E-06
|
|
2 0.600913E+06 0.237597E-04
|
|
3 0.480730E+05 0.417438E-03
|
|
4 0.721140E+04 0.343755E-02
|
|
5 0.164172E+04 0.173499E-01
|
|
6 0.464916E+03 0.713037E-01
|
|
7 0.151278E+03 0.213245E+00
|
|
8 0.541891E+02 0.500000E+00
|
|
9 0.203971E+02 0.449326E+00
|
|
S 1
|
|
1 0.502411E+01 1.0000000
|
|
S 1
|
|
1 0.182458E+01 1.0000000
|
|
S 1
|
|
1 0.358715E+00 1.0000000
|
|
S 1
|
|
1 0.128871E+00 1.0000000
|
|
S 1
|
|
1 0.43194E-01 1.0000000
|
|
P 4
|
|
1 0.238057E+04 0.769737E-03
|
|
2 0.366241E+03 0.148356E-01
|
|
3 0.859311E+02 0.120065E+00
|
|
4 0.271723E+02 0.500000E+00
|
|
P 2
|
|
1 0.986848E+01 0.316836E+00
|
|
2 0.375331E+01 0.500000E+00
|
|
P 1
|
|
1 0.143023E+01 1.0000000
|
|
P 1
|
|
1 0.386531E+00 1.0000000
|
|
P 1
|
|
1 0.111456E+00 1.0000000
|
|
P 1
|
|
1 0.30386E-01 1.0000000
|
|
D 1
|
|
1 0.9000000000E+02 1.0000000
|
|
D 1
|
|
1 0.5000000000E+00 1.0000000
|
|
D 1
|
|
1 0.91157E-01 1.0000000
|
|
|
|
SULFUR
|
|
S 8
|
|
1 0.173468E+08 0.801441E-06
|
|
2 0.693872E+06 0.360177E-04
|
|
3 0.555097E+05 0.638599E-03
|
|
4 0.832671E+04 0.517117E-02
|
|
5 0.189556E+04 0.263662E-01
|
|
6 0.536770E+03 0.101856E+00
|
|
7 0.174667E+03 0.288640E+00
|
|
8 0.625780E+02 0.500000E+00
|
|
S 9
|
|
1 0.173468E+08 0.519355E-06
|
|
2 0.693872E+06 0.234799E-04
|
|
3 0.555097E+05 0.412700E-03
|
|
4 0.832671E+04 0.339696E-02
|
|
5 0.189556E+04 0.171676E-01
|
|
6 0.536770E+03 0.705815E-01
|
|
7 0.174667E+03 0.212328E+00
|
|
8 0.625780E+02 0.500000E+00
|
|
9 0.235734E+02 0.460245E+00
|
|
S 1
|
|
1 0.589085E+01 1.0000000
|
|
S 1
|
|
1 0.218520E+01 1.0000000
|
|
S 1
|
|
1 0.452816E+00 1.0000000
|
|
S 1
|
|
1 0.162020E+00 1.0000000
|
|
S 1
|
|
1 0.54100E-01 1.0000000
|
|
P 4
|
|
1 0.257040E+04 0.782817E-03
|
|
2 0.395447E+03 0.150199E-01
|
|
3 0.928338E+02 0.121081E+00
|
|
4 0.292662E+02 0.500000E+00
|
|
P 2
|
|
1 0.105954E+02 0.343567E+00
|
|
2 0.402722E+01 0.500000E+00
|
|
P 1
|
|
1 0.154838E+01 1.0000000
|
|
P 1
|
|
1 0.461340E+00 1.0000000
|
|
P 1
|
|
1 0.131315E+00 1.0000000
|
|
P 1
|
|
1 0.35364E-01 1.0000000
|
|
D 1
|
|
1 0.9900000000E+02 1.0000000
|
|
D 1
|
|
1 0.5500000000E+00 1.0000000
|
|
D 1
|
|
1 0.10609E+00 1.0000000
|
|
|
|
CHLORINE
|
|
S 8
|
|
1 0.198357E+08 0.790751E-06
|
|
2 0.793429E+06 0.355493E-04
|
|
3 0.634743E+05 0.630311E-03
|
|
4 0.952127E+04 0.510463E-02
|
|
5 0.216744E+04 0.260372E-01
|
|
6 0.613738E+03 0.100739E+00
|
|
7 0.199718E+03 0.286586E+00
|
|
8 0.715637E+02 0.500000E+00
|
|
S 9
|
|
1 0.198357E+08 0.513944E-06
|
|
2 0.793429E+06 0.232366E-04
|
|
3 0.634743E+05 0.408568E-03
|
|
4 0.952127E+04 0.336170E-02
|
|
5 0.216744E+04 0.170078E-01
|
|
6 0.613738E+03 0.699512E-01
|
|
7 0.199718E+03 0.211497E+00
|
|
8 0.715637E+02 0.500000E+00
|
|
9 0.269793E+02 0.469567E+00
|
|
S 1
|
|
1 0.682604E+01 1.0000000
|
|
S 1
|
|
1 0.257668E+01 1.0000000
|
|
S 1
|
|
1 0.557522E+00 1.0000000
|
|
S 1
|
|
1 0.198250E+00 1.0000000
|
|
S 1
|
|
1 0.65816E-01 1.0000000
|
|
P 4
|
|
1 0.268530E+04 0.806694E-03
|
|
2 0.413123E+03 0.153893E-01
|
|
3 0.970540E+02 0.122890E+00
|
|
4 0.304820E+02 0.500000E+00
|
|
P 2
|
|
1 0.109615E+02 0.402865E+00
|
|
2 0.412757E+01 0.500000E+00
|
|
P 1
|
|
1 0.153377E+01 1.0000000
|
|
P 1
|
|
1 0.514394E+00 1.0000000
|
|
P 1
|
|
1 0.150255E+00 1.0000000
|
|
P 1
|
|
1 0.41467E-01 1.0000000
|
|
D 1
|
|
1 0.1080000000E+03 1.0000000
|
|
D 1
|
|
1 0.6000000000E+00 1.0000000
|
|
D 1
|
|
1 0.12440E+00 1.0000000
|
|
|
|
ARGON
|
|
S 8
|
|
1 0.224863E+08 0.782564E-06
|
|
2 0.899453E+06 0.351512E-04
|
|
3 0.719562E+05 0.623278E-03
|
|
4 0.107935E+05 0.504819E-02
|
|
5 0.245703E+04 0.257581E-01
|
|
6 0.695721E+03 0.997886E-01
|
|
7 0.226402E+03 0.284837E+00
|
|
8 0.811377E+02 0.500000E+00
|
|
S 9
|
|
1 0.224863E+08 0.509834E-06
|
|
2 0.899453E+06 0.230282E-04
|
|
3 0.719562E+05 0.405027E-03
|
|
4 0.107935E+05 0.333134E-02
|
|
5 0.245703E+04 0.168701E-01
|
|
6 0.695721E+03 0.694072E-01
|
|
7 0.226402E+03 0.210771E+00
|
|
8 0.811377E+02 0.500000E+00
|
|
9 0.306123E+02 0.477562E+00
|
|
S 1
|
|
1 0.782906E+01 1.0000000
|
|
S 1
|
|
1 0.299872E+01 1.0000000
|
|
S 1
|
|
1 0.672415E+00 1.0000000
|
|
S 1
|
|
1 0.237193E+00 1.0000000
|
|
S 1
|
|
1 0.78150E-01 1.0000000
|
|
P 4
|
|
1 0.290078E+04 0.818987E-03
|
|
2 0.446274E+03 0.155901E-01
|
|
3 0.104937E+03 0.123817E+00
|
|
4 0.329315E+02 0.500000E+00
|
|
P 2
|
|
1 0.118087E+02 0.462258E+00
|
|
2 0.443044E+01 0.500000E+00
|
|
P 1
|
|
1 0.157514E+01 1.0000000
|
|
P 1
|
|
1 0.564124E+00 1.0000000
|
|
P 1
|
|
1 0.170147E+00 1.0000000
|
|
P 1
|
|
1 0.48390E-01 1.0000000
|
|
D 1
|
|
1 0.1170000000E+03 1.0000000
|
|
D 1
|
|
1 0.6500000000E+00 1.0000000
|
|
D 1
|
|
1 0.14520E+00 1.0000000
|
|
|
|
|