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Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP

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This commit is contained in:
Anthony Scemama 2019-06-08 15:52:33 +02:00
commit 00375418e5
4 changed files with 150 additions and 147 deletions
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112
data/basis/cc-pv5z_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON BORON
S 9 1.00 S 9
1 11.76050 -0.0036757 1 11.76050 -0.0036757
2 5.150520 0.0250517 2 5.150520 0.0250517
3 2.578276 -0.1249228 3 2.578276 -0.1249228
@ -9,15 +9,15 @@ BORON
7 0.161898 0.4308431 7 0.161898 0.4308431
8 0.081044 0.2486558 8 0.081044 0.2486558
9 0.040569 0.0317295 9 0.040569 0.0317295
S 1 1.00 S 1
1 0.614105 1.000000 1 0.614105 1.000000
S 1 1.00 S 1
1 0.375720 1.000000 1 0.375720 1.000000
S 1 1.00 S 1
1 0.170896 1.000000 1 0.170896 1.000000
S 1 1.00 S 1
1 0.070664 1.000000 1 0.070664 1.000000
P 9 1.00 P 9
1 7.470701 0.0047397 1 7.470701 0.0047397
2 3.735743 0.0376009 2 3.735743 0.0376009
3 1.868068 0.0510600 3 1.868068 0.0510600
@ -27,37 +27,37 @@ P 9 1.00
7 0.116803 0.2850185 7 0.116803 0.2850185
8 0.058408 0.1448808 8 0.058408 0.1448808
9 0.029207 0.0176962 9 0.029207 0.0176962
P 1 1.00 P 1
1 0.566611 1.000000 1 0.566611 1.000000
P 1 1.00 P 1
1 0.436327 1.000000 1 0.436327 1.000000
P 1 1.00 P 1
1 0.143772 1.000000 1 0.143772 1.000000
P 1 1.00 P 1
1 0.057917 1.000000 1 0.057917 1.000000
D 1 1.00 D 1
1 1.022256 1.000000 1 1.022256 1.000000
D 1 1.00 D 1
1 0.808233 1.000000 1 0.808233 1.000000
D 1 1.00 D 1
1 0.380163 1.000000 1 0.380163 1.000000
D 1 1.00 D 1
1 0.134838 1.000000 1 0.134838 1.000000
F 1 1.00 F 1
1 1.002171 1.000000 1 1.002171 1.000000
F 1 1.00 F 1
1 0.799174 1.000000 1 0.799174 1.000000
F 1 1.00 F 1
1 0.272717 1.000000 1 0.272717 1.000000
G 1 1.00 G 1
1 0.824366 1.000000 1 0.824366 1.000000
G 1 1.00 G 1
1 0.486131 1.000000 1 0.486131 1.000000
H 1 1.00 H 1
1 0.632779 1.000000 1 0.632779 1.000000
CARBON CARBON
S 9 1.00 S 9
1 13.073594 0.0051583 1 13.073594 0.0051583
2 6.541187 0.0603424 2 6.541187 0.0603424
3 4.573411 -0.1978471 3 4.573411 -0.1978471
@ -67,15 +67,15 @@ CARBON
7 0.231300 0.4336405 7 0.231300 0.4336405
8 0.102619 0.2131940 8 0.102619 0.2131940
9 0.051344 0.0049848 9 0.051344 0.0049848
S 1 1.00 S 1
1 0.098302 1.000000 1 0.098302 1.000000
S 1 1.00 S 1
1 0.232034 1.000000 1 0.232034 1.000000
S 1 1.00 S 1
1 0.744448 1.000000 1 0.744448 1.000000
S 1 1.00 S 1
1 1.009914 1.000000 1 1.009914 1.000000
P 9 1.00 P 9
1 9.934169 0.0209076 1 9.934169 0.0209076
2 3.886955 0.0572698 2 3.886955 0.0572698
3 1.871016 0.1122682 3 1.871016 0.1122682
@ -85,33 +85,33 @@ P 9 1.00
7 0.117063 0.2016934 7 0.117063 0.2016934
8 0.058547 0.0453575 8 0.058547 0.0453575
9 0.029281 0.0029775 9 0.029281 0.0029775
P 1 1.00 P 1
1 0.084047 1.000000 1 0.084047 1.000000
P 1 1.00 P 1
1 0.216618 1.000000 1 0.216618 1.000000
P 1 1.00 P 1
1 0.576869 1.000000 1 0.576869 1.000000
P 1 1.00 P 1
1 1.006252 1.000000 1 1.006252 1.000000
D 1 1.00 D 1
1 0.206619 1.000000 1 0.206619 1.000000
D 1 1.00 D 1
1 0.606933 1.000000 1 0.606933 1.000000
D 1 1.00 D 1
1 1.001526 1.000000 1 1.001526 1.000000
D 1 1.00 D 1
1 1.504882 1.000000 1 1.504882 1.000000
F 1 1.00 F 1
1 0.400573 1.000000 1 0.400573 1.000000
F 1 1.00 F 1
1 1.099564 1.000000 1 1.099564 1.000000
F 1 1.00 F 1
1 1.501091 1.000000 1 1.501091 1.000000
G 1 1.00 G 1
1 0.797648 1.000000 1 0.797648 1.000000
G 1 1.00 G 1
1 1.401343 1.000000 1 1.401343 1.000000
H 1 1.00 H 1
1 1.001703 1.000000 1 1.001703 1.000000
NITROGEN NITROGEN
@ -320,7 +320,7 @@ G 1
H 1 H 1
1 0.249975 1.00000000 1 0.249975 1.00000000
MG MAGNESIUM
S 12 S 12
1 63.931893 -0.00079400 1 63.931893 -0.00079400
2 31.602596 0.00747900 2 31.602596 0.00747900
@ -500,7 +500,7 @@ G 1
H 1 H 1
1 0.441969 1.00000000 1 0.441969 1.00000000
SI SILICON
S 12 S 12
1 96.651837 -0.00044000 1 96.651837 -0.00044000
2 48.652547 0.01867100 2 48.652547 0.01867100
@ -625,7 +625,7 @@ S 1
1 0.216983 1.00000000 1 0.216983 1.00000000
S 1 S 1
1 0.094992 1.00000000 1 0.094992 1.00000000
PHOSPHORUS 12 P 12
1 48.154282 0.01288400 1 48.154282 0.01288400
2 25.406431 0.09709500 2 25.406431 0.09709500
3 13.404555 0.17821500 3 13.404555 0.17821500
@ -638,7 +638,7 @@ PHOSPHORUS 12
10 0.152550 -0.00006600 10 0.152550 -0.00006600
11 0.080486 0.00012900 11 0.080486 0.00012900
12 0.042465 -0.00002900 12 0.042465 -0.00002900
PHOSPHORUS 12 P 12
1 48.154282 -0.00315200 1 48.154282 -0.00315200
2 25.406431 -0.02300600 2 25.406431 -0.02300600
3 13.404555 -0.04239800 3 13.404555 -0.04239800
@ -651,13 +651,13 @@ PHOSPHORUS 12
10 0.152550 0.34480600 10 0.152550 0.34480600
11 0.080486 0.18173100 11 0.080486 0.18173100
12 0.042465 0.03664900 12 0.042465 0.03664900
PHOSPHORUS 1 P 1
1 2.103768 1.00000000 1 2.103768 1.00000000
PHOSPHORUS 1 P 1
1 0.988246 1.00000000 1 0.988246 1.00000000
PHOSPHORUS 1 P 1
1 0.464229 1.00000000 1 0.464229 1.00000000
PHOSPHORUS 1 P 1
1 0.218072 1.00000000 1 0.218072 1.00000000
D 1 D 1
1 2.461614 1.00000000 1 2.461614 1.00000000
@ -681,7 +681,7 @@ H 1
1 0.737477 1.00000000 1 0.737477 1.00000000
SULFUR SULFUR
SULFUR 12 S 12
1 306.317903 0.00006400 1 306.317903 0.00006400
2 146.602801 -0.00078500 2 146.602801 -0.00078500
3 70.163647 0.02247100 3 70.163647 0.02247100
@ -694,7 +694,7 @@ SULFUR
10 0.403554 0.00443600 10 0.403554 0.00443600
11 0.193140 -0.00101500 11 0.193140 -0.00101500
12 0.092436 0.00050700 12 0.092436 0.00050700
SULFUR 12 S 12
1 306.317903 0.00002100 1 306.317903 0.00002100
2 146.602801 -0.00000400 2 146.602801 -0.00000400
3 70.163647 -0.00611900 3 70.163647 -0.00611900
@ -707,13 +707,13 @@ SULFUR 12
10 0.403554 0.52928200 10 0.403554 0.52928200
11 0.193140 0.46625400 11 0.193140 0.46625400
12 0.092436 0.12580000 12 0.092436 0.12580000
SULFUR 1 S 1
1 1.476765 1.00000000 1 1.476765 1.00000000
SULFUR 1 S 1
1 0.646261 1.00000000 1 0.646261 1.00000000
SULFUR 1 S 1
1 0.282816 1.00000000 1 0.282816 1.00000000
SULFUR 1 S 1
1 0.123766 1.00000000 1 0.123766 1.00000000
P 12 P 12
1 55.148271 0.01344700 1 55.148271 0.01344700
@ -1206,7 +1206,7 @@ H 1
I 1 I 1
1 2.384691 1.00000000 1 2.384691 1.00000000
TI TITANIUM
S 13 S 13
1 68.910511 0.00061600 1 68.910511 0.00061600
2 33.720700 -0.00750100 2 33.720700 -0.00750100
@ -2742,7 +2742,7 @@ H 1
I 1 I 1
1 3.729940 1.00000000 1 3.729940 1.00000000
NI NICKEL
S 13 S 13
1 97.161835 0.00070900 1 97.161835 0.00070900
2 51.187866 -0.01239900 2 51.187866 -0.01239900

39
data/basis/cc-pvdz_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON BORON
S 9 1.00 S 9
1 11.76050 -0.0036757 1 11.76050 -0.0036757
2 5.150520 0.0250517 2 5.150520 0.0250517
3 2.578276 -0.1249228 3 2.578276 -0.1249228
@ -9,9 +9,9 @@ BORON
7 0.161898 0.4308431 7 0.161898 0.4308431
8 0.081044 0.2486558 8 0.081044 0.2486558
9 0.040569 0.0317295 9 0.040569 0.0317295
S 1 1.00 S 1
1 0.082513 1.000000 1 0.082513 1.000000
P 9 1.00 P 9
1 7.470701 0.0047397 1 7.470701 0.0047397
2 3.735743 0.0376009 2 3.735743 0.0376009
3 1.868068 0.0510600 3 1.868068 0.0510600
@ -21,13 +21,13 @@ P 9 1.00
7 0.116803 0.2850185 7 0.116803 0.2850185
8 0.058408 0.1448808 8 0.058408 0.1448808
9 0.029207 0.0176962 9 0.029207 0.0176962
P 1 1.00 P 1
1 0.086803 1.000000 1 0.086803 1.000000
D 1 1.00 D 1
1 0.349879 1.000000 1 0.349879 1.000000
CARBON CARBON
S 9 1.00 S 9
1 13.073594 0.0051583 1 13.073594 0.0051583
2 6.541187 0.0603424 2 6.541187 0.0603424
3 4.573411 -0.1978471 3 4.573411 -0.1978471
@ -37,9 +37,9 @@ CARBON
7 0.231300 0.4336405 7 0.231300 0.4336405
8 0.102619 0.2131940 8 0.102619 0.2131940
9 0.051344 0.0049848 9 0.051344 0.0049848
S 1 1.00 S 1
1 0.127852 1.000000 1 0.127852 1.000000
P 9 1.00 P 9
1 9.934169 0.0209076 1 9.934169 0.0209076
2 3.886955 0.0572698 2 3.886955 0.0572698
3 1.871016 0.1122682 3 1.871016 0.1122682
@ -49,9 +49,9 @@ P 9 1.00
7 0.117063 0.2016934 7 0.117063 0.2016934
8 0.058547 0.0453575 8 0.058547 0.0453575
9 0.029281 0.0029775 9 0.029281 0.0029775
P 1 1.00 P 1
1 0.149161 1.000000 1 0.149161 1.000000
D 1 1.00 D 1
1 0.561160 1.000000 1 0.561160 1.000000
NITROGEN NITROGEN
@ -170,7 +170,7 @@ P 1
D 1 D 1
1 0.093145 1.00000000 1 0.093145 1.00000000
MG MAGNESIUM
S 12 S 12
1 63.931893 -0.00079400 1 63.931893 -0.00079400
2 31.602596 0.00747900 2 31.602596 0.00747900
@ -290,7 +290,7 @@ P 1
D 1 D 1
1 0.189387 1.00000000 1 0.189387 1.00000000
SI SILICON
S 12 S 12
1 96.651837 -0.00044000 1 96.651837 -0.00044000
2 48.652547 0.01867100 2 48.652547 0.01867100
@ -379,7 +379,7 @@ S 12
12 0.072398 0.12409900 12 0.072398 0.12409900
S 1 S 1
1 0.111116 1.00000000 1 0.111116 1.00000000
PHOSPHORUS 12 P 12
1 48.154282 0.01288400 1 48.154282 0.01288400
2 25.406431 0.09709500 2 25.406431 0.09709500
3 13.404555 0.17821500 3 13.404555 0.17821500
@ -392,7 +392,7 @@ PHOSPHORUS 12
10 0.152550 -0.00006600 10 0.152550 -0.00006600
11 0.080486 0.00012900 11 0.080486 0.00012900
12 0.042465 -0.00002900 12 0.042465 -0.00002900
PHOSPHORUS 12 P 12
1 48.154282 -0.00315200 1 48.154282 -0.00315200
2 25.406431 -0.02300600 2 25.406431 -0.02300600
3 13.404555 -0.04239800 3 13.404555 -0.04239800
@ -405,13 +405,13 @@ PHOSPHORUS 12
10 0.152550 0.34480600 10 0.152550 0.34480600
11 0.080486 0.18173100 11 0.080486 0.18173100
12 0.042465 0.03664900 12 0.042465 0.03664900
PHOSPHORUS 1 P 1
1 0.110006 1.00000000 1 0.110006 1.00000000
D 1 D 1
1 0.373518 1.00000000 1 0.373518 1.00000000
SULFUR SULFUR
SULFUR 12 S 12
1 306.317903 0.00006400 1 306.317903 0.00006400
2 146.602801 -0.00078500 2 146.602801 -0.00078500
3 70.163647 0.02247100 3 70.163647 0.02247100
@ -424,7 +424,7 @@ SULFUR
10 0.403554 0.00443600 10 0.403554 0.00443600
11 0.193140 -0.00101500 11 0.193140 -0.00101500
12 0.092436 0.00050700 12 0.092436 0.00050700
SULFUR 12 S 12
1 306.317903 0.00002100 1 306.317903 0.00002100
2 146.602801 -0.00000400 2 146.602801 -0.00000400
3 70.163647 -0.00611900 3 70.163647 -0.00611900
@ -437,7 +437,7 @@ SULFUR 12
10 0.403554 0.52928200 10 0.403554 0.52928200
11 0.193140 0.46625400 11 0.193140 0.46625400
12 0.092436 0.12580000 12 0.092436 0.12580000
SULFUR 1 S 1
1 0.138193 1.00000000 1 0.138193 1.00000000
P 12 P 12
1 55.148271 0.01344700 1 55.148271 0.01344700
@ -708,7 +708,7 @@ D 1
F 1 F 1
1 0.280673 1.00000000 1 0.280673 1.00000000
TI TITANIUM
S 13 S 13
1 68.910511 0.00061600 1 68.910511 0.00061600
2 33.720700 -0.00750100 2 33.720700 -0.00750100
@ -1770,3 +1770,4 @@ D 1
F 1 F 1
1 3.171936 1.00000000 1 3.171936 1.00000000

85
data/basis/cc-pvqz_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON BORON
S 9 1.00 S 9
1 11.76050 -0.0036757 1 11.76050 -0.0036757
2 5.150520 0.0250517 2 5.150520 0.0250517
3 2.578276 -0.1249228 3 2.578276 -0.1249228
@ -9,13 +9,13 @@ BORON
7 0.161898 0.4308431 7 0.161898 0.4308431
8 0.081044 0.2486558 8 0.081044 0.2486558
9 0.040569 0.0317295 9 0.040569 0.0317295
S 1 1.00 S 1
1 0.422217 1.000000 1 0.422217 1.000000
S 1 1.00 S 1
1 0.305133 1.000000 1 0.305133 1.000000
S 1 1.00 S 1
1 0.082968 1.000000 1 0.082968 1.000000
P 9 1.00 P 9
1 7.470701 0.0047397 1 7.470701 0.0047397
2 3.735743 0.0376009 2 3.735743 0.0376009
3 1.868068 0.0510600 3 1.868068 0.0510600
@ -25,27 +25,27 @@ P 9 1.00
7 0.116803 0.2850185 7 0.116803 0.2850185
8 0.058408 0.1448808 8 0.058408 0.1448808
9 0.029207 0.0176962 9 0.029207 0.0176962
P 1 1.00 P 1
1 0.447031 1.000000 1 0.447031 1.000000
P 1 1.00 P 1
1 0.196614 1.000000 1 0.196614 1.000000
P 1 1.00 P 1
1 0.066445 1.000000 1 0.066445 1.000000
D 1 1.00 D 1
1 1.142614 1.000000 1 1.142614 1.000000
D 1 1.00 D 1
1 0.410733 1.000000 1 0.410733 1.000000
D 1 1.00 D 1
1 0.149100 1.000000 1 0.149100 1.000000
F 1 1.00 F 1
1 0.870011 1.000000 1 0.870011 1.000000
F 1 1.00 F 1
1 0.315902 1.000000 1 0.315902 1.000000
G 1 1.00 G 1
1 0.710746 1.000000 1 0.710746 1.000000
CARBON CARBON
S 9 1.00 S 9
1 13.073594 0.0051583 1 13.073594 0.0051583
2 6.541187 0.0603424 2 6.541187 0.0603424
3 4.573411 -0.1978471 3 4.573411 -0.1978471
@ -55,13 +55,13 @@ CARBON
7 0.231300 0.4336405 7 0.231300 0.4336405
8 0.102619 0.2131940 8 0.102619 0.2131940
9 0.051344 0.0049848 9 0.051344 0.0049848
S 1 1.00 S 1
1 0.846879 1.000000 1 0.846879 1.000000
S 1 1.00 S 1
1 0.269659 1.000000 1 0.269659 1.000000
S 1 1.00 S 1
1 0.109576 1.000000 1 0.109576 1.000000
P 9 1.00 P 9
1 9.934169 0.0209076 1 9.934169 0.0209076
2 3.886955 0.0572698 2 3.886955 0.0572698
3 1.871016 0.1122682 3 1.871016 0.1122682
@ -71,23 +71,23 @@ P 9 1.00
7 0.117063 0.2016934 7 0.117063 0.2016934
8 0.058547 0.0453575 8 0.058547 0.0453575
9 0.029281 0.0029775 9 0.029281 0.0029775
P 1 1.00 P 1
1 0.804681 1.000000 1 0.804681 1.000000
P 1 1.00 P 1
1 0.313254 1.000000 1 0.313254 1.000000
P 1 1.00 P 1
1 0.105389 1.000000 1 0.105389 1.000000
D 1 1.00 D 1
1 2.013760 1.000000 1 2.013760 1.000000
D 1 1.00 D 1
1 0.684884 1.000000 1 0.684884 1.000000
D 1 1.00 D 1
1 0.240171 1.000000 1 0.240171 1.000000
F 1 1.00 F 1
1 0.457302 1.000000 1 0.457302 1.000000
F 1 1.00 F 1
1 1.324930 1.000000 1 1.324930 1.000000
G 1 1.00 G 1
1 1.034180 1.000000 1 1.034180 1.000000
NITROGEN NITROGEN
@ -260,7 +260,7 @@ F 1
G 1 G 1
1 0.169674 1.00000000 1 0.169674 1.00000000
MG MAGNESIUM
S 12 S 12
1 63.931893 -0.00079400 1 63.931893 -0.00079400
2 31.602596 0.00747900 2 31.602596 0.00747900
@ -416,7 +416,7 @@ F 1
G 1 G 1
1 0.352315 1.00000000 1 0.352315 1.00000000
SI SILICON
S 12 S 12
1 96.651837 -0.00044000 1 96.651837 -0.00044000
2 48.652547 0.01867100 2 48.652547 0.01867100
@ -527,7 +527,7 @@ S 1
1 0.276109 1.00000000 1 0.276109 1.00000000
S 1 S 1
1 0.110986 1.00000000 1 0.110986 1.00000000
PHOSPHORUS 12 P 12
1 48.154282 0.01288400 1 48.154282 0.01288400
2 25.406431 0.09709500 2 25.406431 0.09709500
3 13.404555 0.17821500 3 13.404555 0.17821500
@ -540,7 +540,7 @@ PHOSPHORUS 12
10 0.152550 -0.00006600 10 0.152550 -0.00006600
11 0.080486 0.00012900 11 0.080486 0.00012900
12 0.042465 -0.00002900 12 0.042465 -0.00002900
PHOSPHORUS 12 P 12
1 48.154282 -0.00315200 1 48.154282 -0.00315200
2 25.406431 -0.02300600 2 25.406431 -0.02300600
3 13.404555 -0.04239800 3 13.404555 -0.04239800
@ -553,11 +553,11 @@ PHOSPHORUS 12
10 0.152550 0.34480600 10 0.152550 0.34480600
11 0.080486 0.18173100 11 0.080486 0.18173100
12 0.042465 0.03664900 12 0.042465 0.03664900
PHOSPHORUS 1 P 1
1 1.581855 1.00000000 1 1.581855 1.00000000
PHOSPHORUS 1 P 1
1 0.658132 1.00000000 1 0.658132 1.00000000
PHOSPHORUS 1 P 1
1 0.273816 1.00000000 1 0.273816 1.00000000
D 1 D 1
1 0.984476 1.00000000 1 0.984476 1.00000000
@ -573,7 +573,7 @@ G 1
1 0.589583 1.00000000 1 0.589583 1.00000000
SULFUR SULFUR
SULFUR 12 S 12
1 306.317903 0.00006400 1 306.317903 0.00006400
2 146.602801 -0.00078500 2 146.602801 -0.00078500
3 70.163647 0.02247100 3 70.163647 0.02247100
@ -586,7 +586,7 @@ SULFUR
10 0.403554 0.00443600 10 0.403554 0.00443600
11 0.193140 -0.00101500 11 0.193140 -0.00101500
12 0.092436 0.00050700 12 0.092436 0.00050700
SULFUR 12 S 12
1 306.317903 0.00002100 1 306.317903 0.00002100
2 146.602801 -0.00000400 2 146.602801 -0.00000400
3 70.163647 -0.00611900 3 70.163647 -0.00611900
@ -599,11 +599,11 @@ SULFUR 12
10 0.403554 0.52928200 10 0.403554 0.52928200
11 0.193140 0.46625400 11 0.193140 0.46625400
12 0.092436 0.12580000 12 0.092436 0.12580000
SULFUR 1 S 1
1 0.893039 1.00000000 1 0.893039 1.00000000
SULFUR 1 S 1
1 0.358094 1.00000000 1 0.358094 1.00000000
SULFUR 1 S 1
1 0.143590 1.00000000 1 0.143590 1.00000000
P 12 P 12
1 55.148271 0.01344700 1 55.148271 0.01344700
@ -1014,7 +1014,7 @@ G 1
H 1 H 1
1 3.057835 1.00000000 1 3.057835 1.00000000
TI TITANIUM
S 13 S 13
1 68.910511 0.00061600 1 68.910511 0.00061600
2 33.720700 -0.00750100 2 33.720700 -0.00750100
@ -2262,7 +2262,7 @@ G 1
H 1 H 1
1 2.901601 1.00000000 1 2.901601 1.00000000
NI NICKEL
S 13 S 13
1 97.161835 0.00070900 1 97.161835 0.00070900
2 51.187866 -0.01239900 2 51.187866 -0.01239900
@ -2886,3 +2886,4 @@ G 1
H 1 H 1
1 4.405055 1.00000000 1 4.405055 1.00000000

61
data/basis/cc-pvtz_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON BORON
S 9 1.00 S 9
1 11.76050 -0.0036757 1 11.76050 -0.0036757
2 5.150520 0.0250517 2 5.150520 0.0250517
3 2.578276 -0.1249228 3 2.578276 -0.1249228
@ -9,11 +9,11 @@ BORON
7 0.161898 0.4308431 7 0.161898 0.4308431
8 0.081044 0.2486558 8 0.081044 0.2486558
9 0.040569 0.0317295 9 0.040569 0.0317295
S 1 1.00 S 1
1 0.626026 1.000000 1 0.626026 1.000000
S 1 1.00 S 1
1 0.092094 1.000000 1 0.092094 1.000000
P 9 1.00 P 9
1 7.470701 0.0047397 1 7.470701 0.0047397
2 3.735743 0.0376009 2 3.735743 0.0376009
3 1.868068 0.0510600 3 1.868068 0.0510600
@ -23,19 +23,19 @@ P 9 1.00
7 0.116803 0.2850185 7 0.116803 0.2850185
8 0.058408 0.1448808 8 0.058408 0.1448808
9 0.029207 0.0176962 9 0.029207 0.0176962
P 1 1.00 P 1
1 0.235016 1.000000 1 0.235016 1.000000
P 1 1.00 P 1
1 0.082056 1.000000 1 0.082056 1.000000
D 1 1.00 D 1
1 0.699153 1.000000 1 0.699153 1.000000
D 1 1.00 D 1
1 0.207316 1.000000 1 0.207316 1.000000
F 1 1.00 F 1
1 0.478872 1.000000 1 0.478872 1.000000
CARBON CARBON
S 9 1.00 S 9
1 13.073594 0.0051583 1 13.073594 0.0051583
2 6.541187 0.0603424 2 6.541187 0.0603424
3 4.573411 -0.1978471 3 4.573411 -0.1978471
@ -45,11 +45,11 @@ CARBON
7 0.231300 0.4336405 7 0.231300 0.4336405
8 0.102619 0.2131940 8 0.102619 0.2131940
9 0.051344 0.0049848 9 0.051344 0.0049848
S 1 1.00 S 1
1 0.921552 1.000000 1 0.921552 1.000000
S 1 1.00 S 1
1 0.132800 1.000000 1 0.132800 1.000000
P 9 1.00 P 9
1 9.934169 0.0209076 1 9.934169 0.0209076
2 3.886955 0.0572698 2 3.886955 0.0572698
3 1.871016 0.1122682 3 1.871016 0.1122682
@ -59,15 +59,15 @@ P 9 1.00
7 0.117063 0.2016934 7 0.117063 0.2016934
8 0.058547 0.0453575 8 0.058547 0.0453575
9 0.029281 0.0029775 9 0.029281 0.0029775
P 1 1.00 P 1
1 0.376742 1.000000 1 0.376742 1.000000
P 1 1.00 P 1
1 0.126772 1.000000 1 0.126772 1.000000
D 1 1.00 D 1
1 1.141611 1.000000 1 1.141611 1.000000
D 1 1.00 D 1
1 0.329486 1.000000 1 0.329486 1.000000
F 1 1.00 F 1
1 0.773485 1.000000 1 0.773485 1.000000
NITROGEN NITROGEN
@ -210,7 +210,7 @@ D 1
F 1 F 1
1 0.134692 1.00000000 1 0.134692 1.00000000
MG MAGNESIUM
S 12 S 12
1 63.931893 -0.00079400 1 63.931893 -0.00079400
2 31.602596 0.00747900 2 31.602596 0.00747900
@ -346,7 +346,7 @@ D 1
F 1 F 1
1 0.254342 1.00000000 1 0.254342 1.00000000
SI SILICON
S 12 S 12
1 96.651837 -0.00044000 1 96.651837 -0.00044000
2 48.652547 0.01867100 2 48.652547 0.01867100
@ -445,7 +445,7 @@ S 1
1 0.115599 1.00000000 1 0.115599 1.00000000
S 1 S 1
1 0.725938 1.00000000 1 0.725938 1.00000000
PHOSPHORUS 12 P 12
1 48.154282 0.01288400 1 48.154282 0.01288400
2 25.406431 0.09709500 2 25.406431 0.09709500
3 13.404555 0.17821500 3 13.404555 0.17821500
@ -458,7 +458,7 @@ PHOSPHORUS 12
10 0.152550 -0.00006600 10 0.152550 -0.00006600
11 0.080486 0.00012900 11 0.080486 0.00012900
12 0.042465 -0.00002900 12 0.042465 -0.00002900
PHOSPHORUS 12 P 12
1 48.154282 -0.00315200 1 48.154282 -0.00315200
2 25.406431 -0.02300600 2 25.406431 -0.02300600
3 13.404555 -0.04239800 3 13.404555 -0.04239800
@ -471,9 +471,9 @@ PHOSPHORUS 12
10 0.152550 0.34480600 10 0.152550 0.34480600
11 0.080486 0.18173100 11 0.080486 0.18173100
12 0.042465 0.03664900 12 0.042465 0.03664900
PHOSPHORUS 1 P 1
1 0.093233 1.00000000 1 0.093233 1.00000000
PHOSPHORUS 1 P 1
1 0.625438 1.00000000 1 0.625438 1.00000000
D 1 D 1
1 0.214392 1.00000000 1 0.214392 1.00000000
@ -483,7 +483,7 @@ F 1
1 0.457026 1.00000000 1 0.457026 1.00000000
SULFUR SULFUR
SULFUR 12 S 12
1 306.317903 0.00006400 1 306.317903 0.00006400
2 146.602801 -0.00078500 2 146.602801 -0.00078500
3 70.163647 0.02247100 3 70.163647 0.02247100
@ -496,7 +496,7 @@ SULFUR
10 0.403554 0.00443600 10 0.403554 0.00443600
11 0.193140 -0.00101500 11 0.193140 -0.00101500
12 0.092436 0.00050700 12 0.092436 0.00050700
SULFUR 12 S 12
1 306.317903 0.00002100 1 306.317903 0.00002100
2 146.602801 -0.00000400 2 146.602801 -0.00000400
3 70.163647 -0.00611900 3 70.163647 -0.00611900
@ -509,9 +509,9 @@ SULFUR 12
10 0.403554 0.52928200 10 0.403554 0.52928200
11 0.193140 0.46625400 11 0.193140 0.46625400
12 0.092436 0.12580000 12 0.092436 0.12580000
SULFUR 1 S 1
1 0.898845 1.00000000 1 0.898845 1.00000000
SULFUR 1 S 1
1 0.146364 1.00000000 1 0.146364 1.00000000
P 12 P 12
1 55.148271 0.01344700 1 55.148271 0.01344700
@ -848,7 +848,7 @@ F 1
G 1 G 1
1 0.413265 1.00000000 1 0.413265 1.00000000
TI TITANIUM
S 13 S 13
1 68.910511 0.00061600 1 68.910511 0.00061600
2 33.720700 -0.00750100 2 33.720700 -0.00750100
@ -1820,7 +1820,7 @@ F 1
G 1 G 1
1 2.525364 1.00000000 1 2.525364 1.00000000
NI NICKEL
S 13 S 13
1 97.161835 0.00070900 1 97.161835 0.00070900
2 51.187866 -0.01239900 2 51.187866 -0.01239900
@ -2306,3 +2306,4 @@ F 1
G 1 G 1
1 4.099533 1.00000000 1 4.099533 1.00000000