mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 07:35:48 +01:00
178 lines
7.6 KiB
Plaintext
178 lines
7.6 KiB
Plaintext
|
MERCURY
|
||
|
|
S 11
|
||
|
|
1 515.0454360 0.0002150
|
||
|
|
2 32.4991900 0.0326290
|
||
|
|
3 22.2377220 -0.2037750
|
||
|
|
4 15.3363600 0.3968850
|
||
|
|
5 5.5713570 -0.8406190
|
||
|
|
6 1.6638520 0.6196270
|
||
|
|
7 1.1386170 0.4039850
|
||
|
|
8 0.7787000 0.2294560
|
||
|
|
9 0.5321660 0.1452330
|
||
|
|
10 0.1710430 0.0082580
|
||
|
|
11 0.0773080 -0.0014000
|
||
|
|
S 11
|
||
|
|
1 515.0454360 -0.0000900
|
||
|
|
2 32.4991900 -0.0088350
|
||
|
|
3 22.2377220 0.0635850
|
||
|
|
4 15.3363600 -0.1358950
|
||
|
|
5 5.5713570 0.3365230
|
||
|
|
6 1.6638520 -0.4248550
|
||
|
|
7 1.1386170 0.0166430
|
||
|
|
8 0.7787000 -0.5090560
|
||
|
|
9 0.5321660 0.1423990
|
||
|
|
10 0.1710430 0.5565660
|
||
|
|
11 0.0773080 0.5064520
|
||
|
|
S 11
|
||
|
|
1 515.0454360 -0.0001780
|
||
|
|
2 32.4991900 -0.0259190
|
||
|
|
3 22.2377220 0.1584170
|
||
|
|
4 15.3363600 -0.3140720
|
||
|
|
5 5.5713570 0.7817930
|
||
|
|
6 1.6638520 -1.6316680
|
||
|
|
7 1.1386170 0.9312380
|
||
|
|
8 0.7787000 -2.8459780
|
||
|
|
9 0.5321660 3.2649850
|
||
|
|
10 0.1710430 0.6381380
|
||
|
|
11 0.0773080 -1.0213300
|
||
|
|
S 11
|
||
|
|
1 515.0454360 0.0002400
|
||
|
|
2 32.4991900 0.0336410
|
||
|
|
3 22.2377220 -0.2089440
|
||
|
|
4 15.3363600 0.4220870
|
||
|
|
5 5.5713570 -1.1526410
|
||
|
|
6 1.6638520 3.4557170
|
||
|
|
7 1.1386170 0.2104550
|
||
|
|
8 0.7787000 -3.2800620
|
||
|
|
9 0.5321660 -0.8122360
|
||
|
|
10 0.1710430 2.7063810
|
||
|
|
11 0.0773080 -0.7935760
|
||
|
|
S 11
|
||
|
|
1 515.0454360 0.0004770
|
||
|
|
2 32.4991900 -0.0123630
|
||
|
|
3 22.2377220 -0.1010600
|
||
|
|
4 15.3363600 0.4205280
|
||
|
|
5 5.5713570 -1.8196200
|
||
|
|
6 1.6638520 12.5773070
|
||
|
|
7 1.1386170 -14.1041500
|
||
|
|
8 0.7787000 -4.0831790
|
||
|
|
9 0.5321660 8.8639740
|
||
|
|
10 0.1710430 -1.4276560
|
||
|
|
11 0.0773080 -1.4077260
|
||
|
|
S 1
|
||
|
|
1 0.0355100 1.0000000
|
||
|
|
P 11
|
||
|
|
1 35.8789210 0.0036980
|
||
|
|
2 23.0524000 -0.0318130
|
||
|
|
3 15.8982070 0.0821320
|
||
|
|
4 6.1873460 -0.3027770
|
||
|
|
5 2.1461790 0.3019560
|
||
|
|
6 1.2986980 0.5056860
|
||
|
|
7 0.6650380 0.3388330
|
||
|
|
8 0.2798340 0.0514810
|
||
|
|
9 0.1283810 -0.0022600
|
||
|
|
10 0.0550830 0.0018330
|
||
|
|
11 0.0216550 -0.0006060
|
||
|
|
P 11
|
||
|
|
1 35.8789210 -0.0004560
|
||
|
|
2 23.0524000 0.0061470
|
||
|
|
3 15.8982070 -0.0189970
|
||
|
|
4 6.1873460 0.0817050
|
||
|
|
5 2.1461790 -0.1008590
|
||
|
|
6 1.2986980 -0.1653020
|
||
|
|
7 0.6650380 -0.1043470
|
||
|
|
8 0.2798340 0.1464830
|
||
|
|
9 0.1283810 0.3845230
|
||
|
|
10 0.0550830 0.4895080
|
||
|
|
11 0.0216550 0.1621580
|
||
|
|
P 11
|
||
|
|
1 35.8789210 -0.0009210
|
||
|
|
2 23.0524000 0.0160620
|
||
|
|
3 15.8982070 -0.0528960
|
||
|
|
4 6.1873460 0.2406720
|
||
|
|
5 2.1461790 -0.3062120
|
||
|
|
6 1.2986980 -0.7792750
|
||
|
|
7 0.6650380 0.4151010
|
||
|
|
8 0.2798340 1.0101170
|
||
|
|
9 0.1283810 -0.0606980
|
||
|
|
10 0.0550830 -0.5175220
|
||
|
|
11 0.0216550 -0.2009530
|
||
|
|
P 11
|
||
|
|
1 35.8789210 -0.0057200
|
||
|
|
2 23.0524000 0.0414210
|
||
|
|
3 15.8982070 -0.1010420
|
||
|
|
4 6.1873460 0.4162660
|
||
|
|
5 2.1461790 -1.0237230
|
||
|
|
6 1.2986980 -0.7407780
|
||
|
|
7 0.6650380 2.2316750
|
||
|
|
8 0.2798340 -0.6395650
|
||
|
|
9 0.1283810 -1.1037030
|
||
|
|
10 0.0550830 0.7264750
|
||
|
|
11 0.0216550 0.2538140
|
||
|
|
P 11
|
||
|
|
1 35.8789210 0.0023990
|
||
|
|
2 23.0524000 -0.0402000
|
||
|
|
3 15.8982070 0.1385160
|
||
|
|
4 6.1873460 -0.7965030
|
||
|
|
5 2.1461790 4.4022670
|
||
|
|
6 1.2986980 -4.9950260
|
||
|
|
7 0.6650380 0.8902890
|
||
|
|
8 0.2798340 2.0456170
|
||
|
|
9 0.1283810 -2.2883760
|
||
|
|
10 0.0550830 0.7359270
|
||
|
|
11 0.0216550 0.2625730
|
||
|
|
P 1
|
||
|
|
1 0.0077290 1.0000000
|
||
|
|
D 9
|
||
|
|
1 104.2147760 0.0000460
|
||
|
|
2 15.3620430 0.0017820
|
||
|
|
3 10.5083340 0.0185090
|
||
|
|
4 7.2471270 -0.0738780
|
||
|
|
5 1.9511780 0.2993520
|
||
|
|
6 0.9079880 0.4534960
|
||
|
|
7 0.3908140 0.3440990
|
||
|
|
8 0.1516960 0.1088580
|
||
|
|
9 0.0600000 0.0025060
|
||
|
|
D 9
|
||
|
|
1 104.2147760 -0.0001400
|
||
|
|
2 15.3620430 0.0033260
|
||
|
|
3 10.5083340 -0.0427660
|
||
|
|
4 7.2471270 0.1204060
|
||
|
|
5 1.9511780 -0.5873260
|
||
|
|
6 0.9079880 -0.3772970
|
||
|
|
7 0.3908140 0.6701110
|
||
|
|
8 0.1516960 0.4067380
|
||
|
|
9 0.0600000 0.0284070
|
||
|
|
D 9
|
||
|
|
1 104.2147760 0.0001620
|
||
|
|
2 15.3620430 -0.0043080
|
||
|
|
3 10.5083340 0.0580370
|
||
|
|
4 7.2471270 -0.1665040
|
||
|
|
5 1.9511780 1.1260300
|
||
|
|
6 0.9079880 -0.8405530
|
||
|
|
7 0.3908140 -0.5639440
|
||
|
|
8 0.1516960 0.8510170
|
||
|
|
9 0.0600000 0.1730010
|
||
|
|
D 9
|
||
|
|
1 104.2147760 0.0018810
|
||
|
|
2 15.3620430 -0.1564580
|
||
|
|
3 10.5083340 0.4196250
|
||
|
|
4 7.2471270 -0.2454820
|
||
|
|
5 1.9511780 -1.4250730
|
||
|
|
6 0.9079880 2.4200420
|
||
|
|
7 0.3908140 -1.8333460
|
||
|
|
8 0.1516960 0.4723480
|
||
|
|
9 0.0600000 0.4797650
|
||
|
|
F 1
|
||
|
|
1 1.9050000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6320000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2100000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.8550000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6200000 1.0000000
|
||
|
|
|
||
|
|
|