mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
418 lines
12 KiB
Plaintext
418 lines
12 KiB
Plaintext
HYDROGEN
|
|
S 3
|
|
1 68.1600000 0.25500000E-02
|
|
2 10.2465000 0.19380000E-01
|
|
3 2.3464800 0.92800000E-01
|
|
S 1
|
|
1 0.67332000 1.0000000
|
|
S 1
|
|
1 0.22466000 1.0000000
|
|
S 1
|
|
1 0.08221700 1.0000000
|
|
P 1
|
|
1 0.3300000 1.0000000
|
|
P 1
|
|
1 1.3000000 1.0000000
|
|
|
|
BORON
|
|
S 5
|
|
1 10624.8880000 0.24298378E-03
|
|
2 1587.9563000 0.18946190E-02
|
|
3 357.9583100 0.10023741E-01
|
|
4 99.2632590 0.41743820E-01
|
|
5 31.4713560 0.13581952
|
|
S 1
|
|
1 10.9210030 1.0000000
|
|
S 1
|
|
1 4.0701935 1.0000000
|
|
S 1
|
|
1 1.6175599 1.0000000
|
|
S 1
|
|
1 0.42720825 1.0000000
|
|
S 1
|
|
1 0.16635220 1.0000000
|
|
S 1
|
|
1 0.06656824 1.0000000
|
|
P 2
|
|
1 24.2260280 0.44105190E-02
|
|
2 5.6779476 0.27569307E-01
|
|
P 1
|
|
1 1.7537825 1.0000000
|
|
P 1
|
|
1 0.64115199 1.0000000
|
|
P 1
|
|
1 0.25505904 1.0000000
|
|
P 1
|
|
1 0.10423302 1.0000000
|
|
P 1
|
|
1 0.0427591 1.0000000
|
|
D 1
|
|
1 0.3500000 1.0000000
|
|
D 1
|
|
1 1.4000000 1.0000000
|
|
|
|
CARBON
|
|
S 5
|
|
1 16371.0740000 0.22641833E-03
|
|
2 2426.9925000 0.17844680E-02
|
|
3 544.5441800 0.94901567E-02
|
|
4 150.8048700 0.39660515E-01
|
|
5 47.7081430 0.13134026
|
|
S 1
|
|
1 16.4572410 1.0000000
|
|
S 1
|
|
1 6.0845578 1.0000000
|
|
S 1
|
|
1 2.3824631 1.0000000
|
|
S 1
|
|
1 0.6619866 1.0000000
|
|
S 1
|
|
1 0.24698997 1.0000000
|
|
S 1
|
|
1 0.0949873 1.0000000
|
|
P 2
|
|
1 40.7904230 0.40969752E-02
|
|
2 9.5034633 0.27584766E-01
|
|
P 1
|
|
1 2.9408357 1.0000000
|
|
P 1
|
|
1 1.0751115 1.0000000
|
|
P 1
|
|
1 0.4267024 1.0000000
|
|
P 1
|
|
1 0.17481926 1.0000000
|
|
P 1
|
|
1 0.07113054 1.0000000
|
|
D 1
|
|
1 0.3500000 1.0000000
|
|
D 1
|
|
1 1.4000000 1.0000000
|
|
|
|
NITROGEN
|
|
S 5
|
|
1 23274.8570000 0.21521253E-03
|
|
2 3468.1830000 0.16921400E-02
|
|
3 777.9884300 0.89940700E-02
|
|
4 215.7197600 0.37730390E-01
|
|
5 68.0780310 0.12667110
|
|
S 1
|
|
1 23.4243970 1.0000000
|
|
S 1
|
|
1 8.6693766 1.0000000
|
|
S 1
|
|
1 3.4217533 1.0000000
|
|
S 1
|
|
1 0.93125652 1.0000000
|
|
S 1
|
|
1 0.34656886 1.0000000
|
|
S 1
|
|
1 0.13311530 1.0000000
|
|
P 2
|
|
1 60.3172400 0.39765800E-02
|
|
2 14.1008110 0.27641970E-01
|
|
P 1
|
|
1 4.3877179 1.0000000
|
|
P 1
|
|
1 1.6082717 1.0000000
|
|
P 1
|
|
1 0.63885442 1.0000000
|
|
P 1
|
|
1 0.26035829 1.0000000
|
|
P 1
|
|
1 0.10396545 1.0000000
|
|
D 1
|
|
1 0.3500000 1.0000000
|
|
D 1
|
|
1 1.4000000 1.0000000
|
|
|
|
OXYGEN
|
|
S 5
|
|
1 30664.5030000 0.21413900E-03
|
|
2 4573.2014000 0.16779800E-02
|
|
3 1029.5524000 0.88814700E-02
|
|
4 285.9047400 0.37281340E-01
|
|
5 90.3696530 0.12518867
|
|
S 1
|
|
1 31.2195780 1.0000000
|
|
S 1
|
|
1 11.6077660 1.0000000
|
|
S 1
|
|
1 4.5927595 1.0000000
|
|
S 1
|
|
1 1.2711716 1.0000000
|
|
S 1
|
|
1 0.47214017 1.0000000
|
|
S 1
|
|
1 0.17896534 1.0000000
|
|
P 2
|
|
1 78.7029430 0.42416000E-02
|
|
2 18.4092610 0.29868460E-01
|
|
P 1
|
|
1 5.7530835 1.0000000
|
|
P 1
|
|
1 2.1107114 1.0000000
|
|
P 1
|
|
1 0.83712087 1.0000000
|
|
P 1
|
|
1 0.33907630 1.0000000
|
|
P 1
|
|
1 0.13226310 1.0000000
|
|
D 1
|
|
1 0.3500000 1.0000000
|
|
D 1
|
|
1 1.4000000 1.0000000
|
|
|
|
FLUORINE
|
|
S 5
|
|
1 37736.0000000 0.21824900E-03
|
|
2 5867.0791000 0.16332200E-02
|
|
3 1332.4679000 0.86817800E-02
|
|
4 369.4406000 0.36543390E-01
|
|
5 116.8430000 0.12310963
|
|
S 1
|
|
1 40.3487700 1.0000000
|
|
S 1
|
|
1 14.9662700 1.0000000
|
|
S 1
|
|
1 5.8759295 1.0000000
|
|
S 1
|
|
1 1.6533352 1.0000000
|
|
S 1
|
|
1 0.61083583 1.0000000
|
|
S 1
|
|
1 0.23328922 1.0000000
|
|
P 2
|
|
1 102.2619200 0.42732300E-02
|
|
2 23.9383810 0.30534308E-01
|
|
P 1
|
|
1 7.5205914 1.0000000
|
|
P 1
|
|
1 2.7724566 1.0000000
|
|
P 1
|
|
1 1.1000514 1.0000000
|
|
P 1
|
|
1 0.44677512 1.0000000
|
|
P 1
|
|
1 0.17187009 1.0000000
|
|
D 1
|
|
1 0.3500000 1.0000000
|
|
D 1
|
|
1 1.4000000 1.0000000
|
|
|
|
ALUMINUM
|
|
S 5
|
|
1 55112.7000000 0.35193712E-03
|
|
2 8204.6600000 0.27503620E-02
|
|
3 1863.5600000 0.14185460E-01
|
|
4 530.1950000 0.55853274E-01
|
|
5 174.8950000 0.16789086
|
|
S 1
|
|
1 64.0090000 1.0000000
|
|
S 1
|
|
1 25.3231000 1.0000000
|
|
S 1
|
|
1 10.5639000 1.0000000
|
|
S 1
|
|
1 3.2126000 1.0000000
|
|
S 1
|
|
1 1.1543200 1.0000000
|
|
S 1
|
|
1 0.1781280 1.0000000
|
|
S 1
|
|
1 0.0658850 1.0000000
|
|
P 2
|
|
1 352.5459500 0.24124948E-02
|
|
2 83.0156160 0.19109684E-01
|
|
P 1
|
|
1 26.0039460 1.0000000
|
|
P 1
|
|
1 9.2320879 1.0000000
|
|
P 1
|
|
1 3.3549762 1.0000000
|
|
P 1
|
|
1 1.1882901 1.0000000
|
|
P 1
|
|
1 0.27615887 1.0000000
|
|
P 1
|
|
1 0.07277382 1.0000000
|
|
D 1
|
|
1 0.1500000 1.0000000
|
|
D 1
|
|
1 0.6000000 1.0000000
|
|
D 1
|
|
1 2.4000000 1.0000000
|
|
|
|
SILICON
|
|
S 5
|
|
1 69989.3000000 0.31440692E-03
|
|
2 10380.2000000 0.24914300E-02
|
|
3 2330.0100000 0.13035420E-01
|
|
4 657.4660000 0.52270037E-01
|
|
5 214.0040000 0.16151425
|
|
S 1
|
|
1 77.6064000 1.0000000
|
|
S 1
|
|
1 30.6395000 1.0000000
|
|
S 1
|
|
1 12.8156000 1.0000000
|
|
S 1
|
|
1 3.9271400 1.0000000
|
|
S 1
|
|
1 1.4522100 1.0000000
|
|
S 1
|
|
1 0.2576440 1.0000000
|
|
S 1
|
|
1 0.0944040 1.0000000
|
|
P 2
|
|
1 401.6049000 0.26089308E-02
|
|
2 95.3524260 0.20258858E-01
|
|
P 1
|
|
1 30.3342200 1.0000000
|
|
P 1
|
|
1 10.9437270 1.0000000
|
|
P 1
|
|
1 4.0416822 1.0000000
|
|
P 1
|
|
1 1.4615479 1.0000000
|
|
P 1
|
|
1 0.33021241 1.0000000
|
|
P 1
|
|
1 0.09522172 1.0000000
|
|
D 1
|
|
1 0.1500000 1.0000000
|
|
D 1
|
|
1 0.6000000 1.0000000
|
|
D 1
|
|
1 2.4000000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 5
|
|
1 77492.3980000 0.32906400E-03
|
|
2 11605.7940000 0.25517440E-02
|
|
3 2645.9628000 0.13130113E-01
|
|
4 753.9776300 0.51896895E-01
|
|
5 248.7540300 0.15794319
|
|
S 1
|
|
1 91.1566230 1.0000000
|
|
S 1
|
|
1 36.2256180 1.0000000
|
|
S 1
|
|
1 15.2111550 1.0000000
|
|
S 1
|
|
1 4.7139485 1.0000000
|
|
S 1
|
|
1 1.7825432 1.0000000
|
|
S 1
|
|
1 0.34271273 1.0000000
|
|
S 1
|
|
1 0.12471095 1.0000000
|
|
P 2
|
|
1 447.0388200 0.28292890E-02
|
|
2 108.2982700 0.21308744E-01
|
|
P 1
|
|
1 34.7673880 1.0000000
|
|
P 1
|
|
1 12.5833790 1.0000000
|
|
P 1
|
|
1 4.6988549 1.0000000
|
|
P 1
|
|
1 1.7527599 1.0000000
|
|
P 1
|
|
1 0.42209549 1.0000000
|
|
P 1
|
|
1 0.12532092 1.0000000
|
|
D 1
|
|
1 0.2500000 1.0000000
|
|
D 1
|
|
1 0.8000000 1.0000000
|
|
D 1
|
|
1 2.5000000 1.0000000
|
|
|
|
SULFUR
|
|
S 5
|
|
1 94181.1000000 0.30557100E-03
|
|
2 13921.8000000 0.24010350E-02
|
|
3 3168.0400000 0.12354308E-01
|
|
4 901.8430000 0.49099148E-01
|
|
5 296.9540000 0.15099018
|
|
S 1
|
|
1 108.6690000 1.0000000
|
|
S 1
|
|
1 43.1579000 1.0000000
|
|
S 1
|
|
1 18.1168000 1.0000000
|
|
S 1
|
|
1 5.5709600 1.0000000
|
|
S 1
|
|
1 2.1428700 1.0000000
|
|
S 1
|
|
1 0.43438900 1.0000000
|
|
S 1
|
|
1 0.15709300 1.0000000
|
|
P 2
|
|
1 532.0312700 0.27350710E-02
|
|
2 126.6370100 0.21604760E-01
|
|
P 1
|
|
1 39.7523480 1.0000000
|
|
P 1
|
|
1 14.1402430 1.0000000
|
|
P 1
|
|
1 5.2606910 1.0000000
|
|
P 1
|
|
1 2.0063550 1.0000000
|
|
P 1
|
|
1 0.51597093 1.0000000
|
|
P 1
|
|
1 0.14946546 1.0000000
|
|
D 1
|
|
1 0.2500000 1.0000000
|
|
D 1
|
|
1 0.8000000 1.0000000
|
|
D 1
|
|
1 2.5000000 1.0000000
|
|
|
|
CHLORINE
|
|
S 5
|
|
1 105818.8200000 0.30547500E-03
|
|
2 15872.0060000 0.23651510E-02
|
|
3 3619.6548000 0.12189277E-01
|
|
4 1030.8038000 0.48413396E-01
|
|
5 339.9078800 0.14895259
|
|
S 1
|
|
1 124.5381000 1.0000000
|
|
S 1
|
|
1 49.5135020 1.0000000
|
|
S 1
|
|
1 20.8056040 1.0000000
|
|
S 1
|
|
1 6.4648238 1.0000000
|
|
S 1
|
|
1 2.5254537 1.0000000
|
|
S 1
|
|
1 0.53783215 1.0000000
|
|
S 1
|
|
1 0.19349716 1.0000000
|
|
P 2
|
|
1 622.0273600 0.26799190E-02
|
|
2 145.4971900 0.22037237E-01
|
|
P 1
|
|
1 45.0086590 1.0000000
|
|
P 1
|
|
1 15.9008890 1.0000000
|
|
P 1
|
|
1 5.9259437 1.0000000
|
|
P 1
|
|
1 2.2943822 1.0000000
|
|
P 1
|
|
1 0.62806550 1.0000000
|
|
P 1
|
|
1 0.18123318 1.0000000
|
|
D 1
|
|
1 0.2500000 1.0000000
|
|
D 1
|
|
1 0.8000000 1.0000000
|
|
D 1
|
|
1 2.5000000 1.0000000
|
|
|
|
|