mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-16 17:48:32 +02:00
28246 lines
511 KiB
Plaintext
28246 lines
511 KiB
Plaintext
PRAGMA foreign_keys=OFF;
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BEGIN TRANSACTION;
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CREATE TABLE basis_tab(
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basis_id INTEGER PRIMARY KEY AUTOINCREMENT,
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name text,
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description text,
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UNIQUE(name)
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);
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INSERT INTO "basis_tab" VALUES(2,'vdz','http://burkatzki.com/pseudos/step1.2.html');
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INSERT INTO "basis_tab" VALUES(3,'vtz','http://burkatzki.com/pseudos/step1.2.html');
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INSERT INTO "basis_tab" VALUES(4,'vqz','http://burkatzki.com/pseudos/step1.2.html');
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INSERT INTO "basis_tab" VALUES(5,'v5z','http://burkatzki.com/pseudos/step1.2.html');
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INSERT INTO "basis_tab" VALUES(6,'vdz_ano','http://burkatzki.com/pseudos/step1.2.html');
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INSERT INTO "basis_tab" VALUES(7,'vtz_ano','http://burkatzki.com/pseudos/step1.2.html');
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INSERT INTO "basis_tab" VALUES(8,'vqz_ano','http://burkatzki.com/pseudos/step1.2.html');
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INSERT INTO "basis_tab" VALUES(9,'v5z_ano','http://burkatzki.com/pseudos/step1.2.html');
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CREATE TABLE data_tab(
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basis_id INTEGER,
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elt TEXT,
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data TEXT,
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FOREIGN KEY(basis_id)
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REFERENCES basis_tab(basis_id)
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);
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INSERT INTO "data_tab" VALUES(2,'H','Element Symbol: H
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Basis-namevdz: vdz
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HF-Energy: -0.499045
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CCSD(T)-Energy: -0.499045
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9
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|
s 0.013000 0.000706
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s 0.029900 -0.002119
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s 0.068770 0.057693
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s 0.158170 0.230695
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s 0.363792 0.277612
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s 0.836721 0.169833
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s 1.924458 0.097443
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s 4.426254 0.029966
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s 10.180385 -0.000452
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1
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s 0.170483 1.000000
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9
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p 0.003000 0.001242
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p 0.007800 -0.000913
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p 0.020281 -0.000054
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p 0.052730 -0.000238
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p 0.137097 -0.011530
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p 0.356451 -0.018235
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p 0.926774 -0.013929
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p 2.409612 -0.009395
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p 6.264991 -0.000347
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');
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INSERT INTO "data_tab" VALUES(3,'H','Element Symbol: H
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Basis-namevtz: vtz
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HF-Energy: -0.499043
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CCSD(T)-Energy: -0.499043
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9
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s 0.013000 0.000706
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s 0.029900 -0.002119
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s 0.068770 0.057693
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s 0.158170 0.230695
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s 0.363792 0.277612
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s 0.836721 0.169833
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s 1.924458 0.097443
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s 4.426254 0.029966
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s 10.180385 -0.000452
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1
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s 0.170654 1.000000
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9
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p 0.003000 0.001242
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p 0.007800 -0.000913
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p 0.020281 -0.000054
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p 0.052730 -0.000238
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p 0.137097 -0.011530
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p 0.356451 -0.018235
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p 0.926774 -0.013929
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p 2.409612 -0.009395
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p 6.264991 -0.000347
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1
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p 0.495357 1.000000
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1
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d 0.955745 1.000000
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');
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INSERT INTO "data_tab" VALUES(4,'H','Element Symbol: H
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Basis-namevqz: vqz
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HF-Energy: -0.499916
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CCSD(T)-Energy: -0.499916
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9
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|
s 0.013000 0.000706
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|
s 0.029900 -0.002119
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|
s 0.068770 0.057693
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|
s 0.158170 0.230695
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|
s 0.363792 0.277612
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|
s 0.836721 0.169833
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s 1.924458 0.097443
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s 4.426254 0.029966
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s 10.180385 -0.000452
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1
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|
s 0.120599 1.000000
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1
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s 0.404783 1.000000
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1
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s 0.715129 1.000000
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9
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p 0.003000 0.001242
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p 0.007800 -0.000913
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p 0.020281 -0.000054
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p 0.052730 -0.000238
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p 0.137097 -0.011530
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p 0.356451 -0.018235
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p 0.926774 -0.013929
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p 2.409612 -0.009395
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p 6.264991 -0.000347
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1
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p 0.774536 1.000000
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1
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p 0.263038 1.000000
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1
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d 2.315883 1.000000
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1
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|
d 0.636656 1.000000
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1
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f 1.130819 1.000000
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');
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INSERT INTO "data_tab" VALUES(5,'H','Element Symbol: H
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Basis-namev5z: v5z
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HF-Energy: -0.499905
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CCSD(T)-Energy: -0.499905
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9
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s 0.013000 0.000706
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s 0.029900 -0.002119
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|
s 0.068770 0.057693
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|
s 0.158170 0.230695
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|
s 0.363792 0.277612
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|
s 0.836721 0.169833
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|
s 1.924458 0.097443
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s 4.426254 0.029966
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|
s 10.180385 -0.000452
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1
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|
s 0.122344 1.000000
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1
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|
s 0.402892 1.000000
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1
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|
s 0.715047 1.000000
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1
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|
s 1.379838 1.000000
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9
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p 0.003000 0.001242
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p 0.007800 -0.000913
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p 0.020281 -0.000054
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p 0.052730 -0.000238
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|
p 0.137097 -0.011530
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p 0.356451 -0.018235
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p 0.926774 -0.013929
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p 2.409612 -0.009395
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p 6.264991 -0.000347
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1
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p 0.784765 1.000000
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1
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p 0.173606 1.000000
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1
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p 0.513665 1.000000
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1
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d 2.917388 1.000000
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1
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d 0.466379 1.000000
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1
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d 1.132171 1.000000
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1
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f 1.649608 1.000000
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1
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f 0.793185 1.000000
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1
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g 1.606813 1.000000');
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INSERT INTO "data_tab" VALUES(2,'He','Element Symbol: He
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Basis-namevdz: vdz
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HF-Energy: -2.861932
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CCSD(T)-Energy: -2.878934
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9
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s 0.077786 0.012425
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s 0.161528 0.128251
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s 0.335425 0.282221
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s 0.696535 0.292427
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s 1.446408 0.215025
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s 3.003576 0.125450
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s 6.237154 0.064912
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s 12.951926 0.038892
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s 26.895662 0.002531
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1
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s 0.321750 1.000000
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8
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p 0.228528 -0.000116
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p 0.422019 2.116950
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p 0.779333 -2.182954
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p 1.439180 1.545850
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p 2.657706 -0.879477
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p 4.907934 0.469710
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p 9.063386 -0.224631
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p 16.737180 0.098422
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');
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INSERT INTO "data_tab" VALUES(3,'He','Element Symbol: He
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Basis-namevtz: vtz
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HF-Energy: -2.861932
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CCSD(T)-Energy: -2.898728
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|
9
|
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s 0.077786 0.012425
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|
s 0.161528 0.128251
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|
s 0.335425 0.282221
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|
s 0.696535 0.292427
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|
s 1.446408 0.215025
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|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
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|
s 12.951926 0.038892
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s 26.895662 0.002531
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1
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|
s 0.667868 1.000000
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1
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|
s 0.224485 1.000000
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8
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p 0.228528 -0.000116
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|
p 0.422019 2.116950
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p 0.779333 -2.182954
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|
p 1.439180 1.545850
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|
p 2.657706 -0.879477
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p 4.907934 0.469710
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|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
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|
1
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|
p 1.492028 1.000000
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1
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|
d 1.913792 1.000000
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');
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INSERT INTO "data_tab" VALUES(4,'He','Element Symbol: He
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Basis-namevqz: vqz
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HF-Energy: -2.861932
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CCSD(T)-Energy: -2.902207
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
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s 26.895662 0.002531
|
|
1
|
|
s 0.937228 1.000000
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1
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|
s 1.223567 1.000000
|
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1
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|
s 0.229163 1.000000
|
|
8
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|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
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|
p 3.888767 1.000000
|
|
1
|
|
p 1.015492 1.000000
|
|
1
|
|
d 0.939402 1.000000
|
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1
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|
d 3.054371 1.000000
|
|
1
|
|
f 1.021427 1.000000
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|
');
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INSERT INTO "data_tab" VALUES(5,'He','Element Symbol: He
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Basis-namev5z: v5z
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|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.902789
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 1.324312 1.000000
|
|
1
|
|
s 0.876976 1.000000
|
|
1
|
|
s 0.294075 1.000000
|
|
1
|
|
s 0.116506 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 6.741009 1.000000
|
|
1
|
|
p 2.647340 1.000000
|
|
1
|
|
p 0.893850 1.000000
|
|
1
|
|
d 1.842278 1.000000
|
|
1
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|
d 2.175208 1.000000
|
|
1
|
|
d 4.285515 1.000000
|
|
1
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|
f 0.749734 1.000000
|
|
1
|
|
f 1.632074 1.000000
|
|
1
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|
g 0.623669 1.000000');
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INSERT INTO "data_tab" VALUES(2,'Li','Element Symbol: Li
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Basis-namevdz: vdz
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HF-Energy: -0.195611
|
|
CCSD(T)-Energy: -0.195611
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.103721 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.070391 1.000000
|
|
1
|
|
d 0.110720 1.000000
|
|
');
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INSERT INTO "data_tab" VALUES(3,'Li','Element Symbol: Li
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|
Basis-namevtz: vtz
|
|
HF-Energy: -0.196093
|
|
CCSD(T)-Energy: -0.196093
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.026170 1.000000
|
|
1
|
|
s 0.132259 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.052959 1.000000
|
|
1
|
|
p 0.110075 1.000000
|
|
1
|
|
d 0.067795 1.000000
|
|
1
|
|
d 0.177140 1.000000
|
|
1
|
|
f 0.180758 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Li','Element Symbol: Li
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.196307
|
|
CCSD(T)-Energy: -0.196307
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.024834 1.000000
|
|
1
|
|
s 0.109770 1.000000
|
|
1
|
|
s 0.519693 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.070662 1.000000
|
|
1
|
|
p 0.115823 1.000000
|
|
1
|
|
p 0.207505 1.000000
|
|
1
|
|
d 0.029817 1.000000
|
|
1
|
|
d 0.089353 1.000000
|
|
1
|
|
d 0.214990 1.000000
|
|
1
|
|
f 0.099930 1.000000
|
|
1
|
|
f 0.240323 1.000000
|
|
1
|
|
g 0.199570 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Li','Element Symbol: Li
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.196315
|
|
CCSD(T)-Energy: -0.196315
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.025010 1.000000
|
|
1
|
|
s 0.104917 1.000000
|
|
1
|
|
s 0.670681 1.000000
|
|
1
|
|
s 1.004881 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.081041 1.000000
|
|
1
|
|
p 0.138470 1.000000
|
|
1
|
|
p 0.404355 1.000000
|
|
1
|
|
p 0.806184 1.000000
|
|
1
|
|
d 0.065574 1.000000
|
|
1
|
|
d 0.835758 1.000000
|
|
1
|
|
d 0.161784 1.000000
|
|
1
|
|
d 0.986350 1.000000
|
|
1
|
|
f 0.152988 1.000000
|
|
1
|
|
f 0.420698 1.000000
|
|
1
|
|
f 0.856748 1.000000
|
|
1
|
|
g 0.254479 1.000000
|
|
1
|
|
g 0.457496 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Be','Element Symbol: Be
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.956838
|
|
CCSD(T)-Energy: -1.000525
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.239392 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.222969 1.000000
|
|
1
|
|
d 0.217340 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Be','Element Symbol: Be
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.961729
|
|
CCSD(T)-Energy: -1.008436
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.060913 1.000000
|
|
1
|
|
s 0.357735 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.728274 1.000000
|
|
1
|
|
p 0.165173 1.000000
|
|
1
|
|
d 0.113241 1.000000
|
|
1
|
|
d 0.305198 1.000000
|
|
1
|
|
f 0.272841 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Be','Element Symbol: Be
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.961844
|
|
CCSD(T)-Energy: -1.009630
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.012287 1.000000
|
|
1
|
|
s 0.175341 1.000000
|
|
1
|
|
s 1.244398 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.317061 1.000000
|
|
1
|
|
p 1.585739 1.000000
|
|
1
|
|
p 0.108346 1.000000
|
|
1
|
|
d 0.125228 1.000000
|
|
1
|
|
d 0.801065 1.000000
|
|
1
|
|
d 0.301656 1.000000
|
|
1
|
|
f 0.153439 1.000000
|
|
1
|
|
f 0.377536 1.000000
|
|
1
|
|
g 0.338801 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Be','Element Symbol: Be
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.961942
|
|
CCSD(T)-Energy: -1.009970
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.012778 1.000000
|
|
1
|
|
s 0.108807 1.000000
|
|
1
|
|
s 0.216157 1.000000
|
|
1
|
|
s 1.207279 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.072561 1.000000
|
|
1
|
|
p 0.501715 1.000000
|
|
1
|
|
p 0.184471 1.000000
|
|
1
|
|
p 2.128672 1.000000
|
|
1
|
|
d 0.090175 1.000000
|
|
1
|
|
d 0.743653 1.000000
|
|
1
|
|
d 0.238494 1.000000
|
|
1
|
|
d 0.933001 1.000000
|
|
1
|
|
f 0.129140 1.000000
|
|
1
|
|
f 0.299150 1.000000
|
|
1
|
|
f 0.739023 1.000000
|
|
1
|
|
g 0.316080 1.000000
|
|
1
|
|
g 0.863442 1.000000
|
|
1
|
|
h 0.409080 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'B','Element Symbol: B
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -2.543713
|
|
CCSD(T)-Energy: -2.608984
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.082513 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.086803 1.000000
|
|
1
|
|
d 0.349879 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'B','Element Symbol: B
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -2.543736
|
|
CCSD(T)-Energy: -2.617159
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.626026 1.000000
|
|
1
|
|
s 0.092094 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.082056 1.000000
|
|
1
|
|
p 0.235016 1.000000
|
|
1
|
|
d 0.207316 1.000000
|
|
1
|
|
d 0.699153 1.000000
|
|
1
|
|
f 0.478872 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'B','Element Symbol: B
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -2.543755
|
|
CCSD(T)-Energy: -2.618972
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.082968 1.000000
|
|
1
|
|
s 0.305133 1.000000
|
|
1
|
|
s 0.422217 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.066445 1.000000
|
|
1
|
|
p 0.196614 1.000000
|
|
1
|
|
p 0.447031 1.000000
|
|
1
|
|
d 0.149100 1.000000
|
|
1
|
|
d 0.410733 1.000000
|
|
1
|
|
d 1.142614 1.000000
|
|
1
|
|
f 0.315902 1.000000
|
|
1
|
|
f 0.870011 1.000000
|
|
1
|
|
g 0.710746 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'B','Element Symbol: B
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -2.543756
|
|
CCSD(T)-Energy: -2.619409
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.070664 1.000000
|
|
1
|
|
s 0.170896 1.000000
|
|
1
|
|
s 0.375720 1.000000
|
|
1
|
|
s 0.614105 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.057917 1.000000
|
|
1
|
|
p 0.143772 1.000000
|
|
1
|
|
p 0.436327 1.000000
|
|
1
|
|
p 0.566611 1.000000
|
|
1
|
|
d 0.134838 1.000000
|
|
1
|
|
d 0.380163 1.000000
|
|
1
|
|
d 0.808233 1.000000
|
|
1
|
|
d 1.022256 1.000000
|
|
1
|
|
f 0.272717 1.000000
|
|
1
|
|
f 0.799174 1.000000
|
|
1
|
|
f 1.002171 1.000000
|
|
1
|
|
g 0.486131 1.000000
|
|
1
|
|
g 0.824366 1.000000
|
|
1
|
|
h 0.632779 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'C','Element Symbol: C
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.328990
|
|
CCSD(T)-Energy: -5.409230
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.127852 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.149161 1.000000
|
|
1
|
|
d 0.561161 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'C','Element Symbol: C
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.329011
|
|
CCSD(T)-Energy: -5.427351
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.921552 1.000000
|
|
1
|
|
s 0.132800 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.126772 1.000000
|
|
1
|
|
p 0.376742 1.000000
|
|
1
|
|
d 0.329486 1.000000
|
|
1
|
|
d 1.141611 1.000000
|
|
1
|
|
f 0.773485 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'C','Element Symbol: C
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -5.329029
|
|
CCSD(T)-Energy: -5.431486
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.109576 1.000000
|
|
1
|
|
s 0.846879 1.000000
|
|
1
|
|
s 0.269659 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.105389 1.000000
|
|
1
|
|
p 0.313254 1.000000
|
|
1
|
|
p 0.804681 1.000000
|
|
1
|
|
d 0.240171 1.000000
|
|
1
|
|
d 0.684884 1.000000
|
|
1
|
|
d 2.013760 1.000000
|
|
1
|
|
f 0.457302 1.000000
|
|
1
|
|
f 1.324930 1.000000
|
|
1
|
|
g 1.034180 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'C','Element Symbol: C
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -5.329030
|
|
CCSD(T)-Energy: -5.432494
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.098302 1.000000
|
|
1
|
|
s 0.232034 1.000000
|
|
1
|
|
s 0.744448 1.000000
|
|
1
|
|
s 1.009914 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.084047 1.000000
|
|
1
|
|
p 0.216618 1.000000
|
|
1
|
|
p 0.576869 1.000000
|
|
1
|
|
p 1.006252 1.000000
|
|
1
|
|
d 0.206619 1.000000
|
|
1
|
|
d 0.606933 1.000000
|
|
1
|
|
d 1.001526 1.000000
|
|
1
|
|
d 1.504882 1.000000
|
|
1
|
|
f 0.400573 1.000000
|
|
1
|
|
f 1.099564 1.000000
|
|
1
|
|
f 1.501091 1.000000
|
|
1
|
|
g 0.797648 1.000000
|
|
1
|
|
g 1.401343 1.000000
|
|
1
|
|
h 1.001703 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'N','Element Symbol: N
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.760290
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.175123 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.223042 1.000000
|
|
1
|
|
d 0.832058 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'N','Element Symbol: N
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.790402
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 1.202183 1.000000
|
|
1
|
|
s 0.163243 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.170104 1.000000
|
|
1
|
|
p 0.517547 1.000000
|
|
1
|
|
d 0.483567 1.000000
|
|
1
|
|
d 1.712416 1.000000
|
|
1
|
|
f 1.093097 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'N','Element Symbol: N
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.797800
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.135764 1.000000
|
|
1
|
|
s 0.310826 1.000000
|
|
1
|
|
s 1.625001 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.140736 1.000000
|
|
1
|
|
p 0.413103 1.000000
|
|
1
|
|
p 1.020750 1.000000
|
|
1
|
|
d 0.346233 1.000000
|
|
1
|
|
d 1.009895 1.000000
|
|
1
|
|
d 3.028459 1.000000
|
|
1
|
|
f 0.691129 1.000000
|
|
1
|
|
f 2.024747 1.000000
|
|
1
|
|
g 1.357512 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'N','Element Symbol: N
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.799731
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.115320 1.000000
|
|
1
|
|
s 0.286632 1.000000
|
|
1
|
|
s 0.702011 1.000000
|
|
1
|
|
s 1.532221 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.120601 1.000000
|
|
1
|
|
p 0.322697 1.000000
|
|
1
|
|
p 0.978538 1.000000
|
|
1
|
|
p 1.272759 1.000000
|
|
1
|
|
d 0.305579 1.000000
|
|
1
|
|
d 0.891436 1.000000
|
|
1
|
|
d 1.542532 1.000000
|
|
1
|
|
d 2.798122 1.000000
|
|
1
|
|
f 0.587676 1.000000
|
|
1
|
|
f 1.592967 1.000000
|
|
1
|
|
f 2.443045 1.000000
|
|
1
|
|
g 1.038637 1.000000
|
|
1
|
|
g 2.842018 1.000000
|
|
1
|
|
h 2.272542 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'O','Element Symbol: O
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -15.705942
|
|
CCSD(T)-Energy: -15.829790
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.258551 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.267865 1.000000
|
|
1
|
|
d 1.232753 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'O','Element Symbol: O
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -15.708001
|
|
CCSD(T)-Energy: -15.882045
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 1.686633 1.000000
|
|
1
|
|
s 0.237997 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.184696 1.000000
|
|
1
|
|
p 0.600621 1.000000
|
|
1
|
|
d 0.669340 1.000000
|
|
1
|
|
d 2.404278 1.000000
|
|
1
|
|
f 1.423104 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'O','Element Symbol: O
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -15.708382
|
|
CCSD(T)-Energy: -15.897021
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.224380 1.000000
|
|
1
|
|
s 0.843157 1.000000
|
|
1
|
|
s 1.351771 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.148562 1.000000
|
|
1
|
|
p 0.452364 1.000000
|
|
1
|
|
p 1.106737 1.000000
|
|
1
|
|
d 0.455711 1.000000
|
|
1
|
|
d 1.344331 1.000000
|
|
1
|
|
d 4.008867 1.000000
|
|
1
|
|
f 0.876289 1.000000
|
|
1
|
|
f 2.763115 1.000000
|
|
1
|
|
g 1.759081 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'O','Element Symbol: O
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -15.708447
|
|
CCSD(T)-Energy: -15.901660
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.160664 1.000000
|
|
1
|
|
s 0.384526 1.000000
|
|
1
|
|
s 0.935157 1.000000
|
|
1
|
|
s 1.937532 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.130580 1.000000
|
|
1
|
|
p 0.372674 1.000000
|
|
1
|
|
p 1.178227 1.000000
|
|
1
|
|
p 1.589967 1.000000
|
|
1
|
|
d 0.401152 1.000000
|
|
1
|
|
d 1.174596 1.000000
|
|
1
|
|
d 2.823972 1.000000
|
|
1
|
|
d 4.292433 1.000000
|
|
1
|
|
f 0.708666 1.000000
|
|
1
|
|
f 2.006788 1.000000
|
|
1
|
|
f 3.223721 1.000000
|
|
1
|
|
g 1.207657 1.000000
|
|
1
|
|
g 3.584495 1.000000
|
|
1
|
|
h 2.615818 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'F','Element Symbol: F
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -23.937019
|
|
CCSD(T)-Energy: -24.092506
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.344569 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.364831 1.000000
|
|
1
|
|
d 1.722479 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'F','Element Symbol: F
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -23.938224
|
|
CCSD(T)-Energy: -24.163204
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 2.289795 1.000000
|
|
1
|
|
s 0.327712 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.243660 1.000000
|
|
1
|
|
p 0.804181 1.000000
|
|
1
|
|
d 0.900763 1.000000
|
|
1
|
|
d 3.297425 1.000000
|
|
1
|
|
f 1.859274 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'F','Element Symbol: F
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -23.938443
|
|
CCSD(T)-Energy: -24.185741
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.294345 1.000000
|
|
1
|
|
s 1.048012 1.000000
|
|
1
|
|
s 1.705653 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.205805 1.000000
|
|
1
|
|
p 0.647240 1.000000
|
|
1
|
|
p 1.650688 1.000000
|
|
1
|
|
d 0.587354 1.000000
|
|
1
|
|
d 1.724392 1.000000
|
|
1
|
|
d 4.998085 1.000000
|
|
1
|
|
f 1.178147 1.000000
|
|
1
|
|
f 3.694285 1.000000
|
|
1
|
|
g 2.406583 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'F','Element Symbol: F
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -23.938492
|
|
CCSD(T)-Energy: -24.192900
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.191146 1.000000
|
|
1
|
|
s 0.459697 1.000000
|
|
1
|
|
s 1.250265 1.000000
|
|
1
|
|
s 2.542428 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.170574 1.000000
|
|
1
|
|
p 0.489019 1.000000
|
|
1
|
|
p 1.505085 1.000000
|
|
1
|
|
p 2.018698 1.000000
|
|
1
|
|
d 0.517711 1.000000
|
|
1
|
|
d 1.523306 1.000000
|
|
1
|
|
d 3.901897 1.000000
|
|
1
|
|
d 5.603581 1.000000
|
|
1
|
|
f 0.981494 1.000000
|
|
1
|
|
f 2.950321 1.000000
|
|
1
|
|
f 4.297889 1.000000
|
|
1
|
|
g 1.638933 1.000000
|
|
1
|
|
g 4.619953 1.000000
|
|
1
|
|
h 2.963127 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ne','Element Symbol: Ne
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -34.900305
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.455383 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.472224 1.000000
|
|
1
|
|
d 2.371533 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ne','Element Symbol: Ne
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -34.976232
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.317767 1.000000
|
|
1
|
|
s 0.534557 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.294665 1.000000
|
|
1
|
|
p 0.962126 1.000000
|
|
1
|
|
d 1.134063 1.000000
|
|
1
|
|
d 4.161437 1.000000
|
|
1
|
|
f 2.556751 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ne','Element Symbol: Ne
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -35.017566
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.399186 1.000000
|
|
1
|
|
s 1.658402 1.000000
|
|
1
|
|
s 2.261159 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.245215 1.000000
|
|
1
|
|
p 0.757342 1.000000
|
|
1
|
|
p 1.938376 1.000000
|
|
1
|
|
d 0.738131 1.000000
|
|
1
|
|
d 2.188751 1.000000
|
|
1
|
|
d 6.170224 1.000000
|
|
1
|
|
f 1.589986 1.000000
|
|
1
|
|
f 4.849402 1.000000
|
|
1
|
|
g 3.228793 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ne','Element Symbol: Ne
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -35.027534
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.318678 1.000000
|
|
1
|
|
s 0.830178 1.000000
|
|
1
|
|
s 1.591904 1.000000
|
|
1
|
|
s 2.744999 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.218226 1.000000
|
|
1
|
|
p 0.636921 1.000000
|
|
1
|
|
p 1.888191 1.000000
|
|
1
|
|
p 3.020108 1.000000
|
|
1
|
|
d 0.654924 1.000000
|
|
1
|
|
d 1.931502 1.000000
|
|
1
|
|
d 5.027566 1.000000
|
|
1
|
|
d 6.989700 1.000000
|
|
1
|
|
f 1.314297 1.000000
|
|
1
|
|
f 4.065928 1.000000
|
|
1
|
|
f 5.587487 1.000000
|
|
1
|
|
g 2.070925 1.000000
|
|
1
|
|
g 6.073107 1.000000
|
|
1
|
|
h 3.743118 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Na','Element Symbol: Na
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.174227
|
|
CCSD(T)-Energy: -0.174227
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.865135 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.106025 1.000000
|
|
1
|
|
d 0.050790 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Na','Element Symbol: Na
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.181799
|
|
CCSD(T)-Energy: -0.181799
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.067854 1.000000
|
|
1
|
|
s 0.550451 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.089406 1.000000
|
|
1
|
|
p 0.619273 1.000000
|
|
1
|
|
d 0.086920 1.000000
|
|
1
|
|
d 0.693014 1.000000
|
|
1
|
|
f 0.132402 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Na','Element Symbol: Na
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.181980
|
|
CCSD(T)-Energy: -0.181980
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.064915 1.000000
|
|
1
|
|
s 1.134458 1.000000
|
|
1
|
|
s 0.771046 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.059662 1.000000
|
|
1
|
|
p 0.096714 1.000000
|
|
1
|
|
p 0.552976 1.000000
|
|
1
|
|
d 0.046917 1.000000
|
|
1
|
|
d 0.813868 1.000000
|
|
1
|
|
d 0.127780 1.000000
|
|
1
|
|
f 0.129992 1.000000
|
|
1
|
|
f 0.626429 1.000000
|
|
1
|
|
g 0.588778 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Na','Element Symbol: Na
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.182034
|
|
CCSD(T)-Energy: -0.182034
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.063999 1.000000
|
|
1
|
|
s 0.414207 1.000000
|
|
1
|
|
s 0.848058 1.000000
|
|
1
|
|
s 1.097178 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.062027 1.000000
|
|
1
|
|
p 0.098643 1.000000
|
|
1
|
|
p 0.404379 1.000000
|
|
1
|
|
p 0.845826 1.000000
|
|
1
|
|
d 0.058125 1.000000
|
|
1
|
|
d 0.824577 1.000000
|
|
1
|
|
d 0.131674 1.000000
|
|
1
|
|
d 0.979694 1.000000
|
|
1
|
|
f 0.112793 1.000000
|
|
1
|
|
f 0.429471 1.000000
|
|
1
|
|
f 0.848460 1.000000
|
|
1
|
|
g 0.285680 1.000000
|
|
1
|
|
g 0.467702 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Mg','Element Symbol: Mg
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.784324
|
|
CCSD(T)-Energy: -0.816857
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.162370 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.121683 1.000000
|
|
1
|
|
d 0.135526 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Mg','Element Symbol: Mg
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.784579
|
|
CCSD(T)-Energy: -0.819095
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.153453 1.000000
|
|
1
|
|
s 0.673960 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.126917 1.000000
|
|
1
|
|
p 1.118965 1.000000
|
|
1
|
|
d 0.095734 1.000000
|
|
1
|
|
d 0.274572 1.000000
|
|
1
|
|
f 0.148519 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Mg','Element Symbol: Mg
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.784736
|
|
CCSD(T)-Energy: -0.819621
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.023378 1.000000
|
|
1
|
|
s 0.188141 1.000000
|
|
1
|
|
s 0.616205 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.089167 1.000000
|
|
1
|
|
p 0.209210 1.000000
|
|
1
|
|
p 0.846859 1.000000
|
|
1
|
|
d 0.095526 1.000000
|
|
1
|
|
d 0.734089 1.000000
|
|
1
|
|
d 0.233222 1.000000
|
|
1
|
|
f 0.127025 1.000000
|
|
1
|
|
f 0.304907 1.000000
|
|
1
|
|
g 0.192272 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Mg','Element Symbol: Mg
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.784736
|
|
CCSD(T)-Energy: -0.819696
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.023503 1.000000
|
|
1
|
|
s 0.061201 1.000000
|
|
1
|
|
s 0.764885 1.000000
|
|
1
|
|
s 1.054291 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.082386 1.000000
|
|
1
|
|
p 0.177931 1.000000
|
|
1
|
|
p 0.385451 1.000000
|
|
1
|
|
p 0.833239 1.000000
|
|
1
|
|
d 0.102058 1.000000
|
|
1
|
|
d 0.815528 1.000000
|
|
1
|
|
d 0.222855 1.000000
|
|
1
|
|
d 0.973775 1.000000
|
|
1
|
|
f 0.141691 1.000000
|
|
1
|
|
f 0.425441 1.000000
|
|
1
|
|
f 0.847636 1.000000
|
|
1
|
|
g 0.171110 1.000000
|
|
1
|
|
g 0.438459 1.000000
|
|
1
|
|
h 0.360937 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Al','Element Symbol: Al
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.878786
|
|
CCSD(T)-Energy: -1.929382
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.044024 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.206631 1.000000
|
|
1
|
|
d 0.193079 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Al','Element Symbol: Al
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.878829
|
|
CCSD(T)-Energy: -1.936503
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.064303 1.000000
|
|
1
|
|
s 0.371009 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.035607 1.000000
|
|
1
|
|
p 0.090801 1.000000
|
|
1
|
|
d 0.115540 1.000000
|
|
1
|
|
d 0.359082 1.000000
|
|
1
|
|
f 0.254838 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Al','Element Symbol: Al
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -1.878847
|
|
CCSD(T)-Energy: -1.937937
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.058688 1.000000
|
|
1
|
|
s 0.150215 1.000000
|
|
1
|
|
s 0.324193 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.034866 1.000000
|
|
1
|
|
p 0.403929 1.000000
|
|
1
|
|
p 0.084117 1.000000
|
|
1
|
|
d 0.092392 1.000000
|
|
1
|
|
d 0.245212 1.000000
|
|
1
|
|
d 0.726318 1.000000
|
|
1
|
|
f 0.160909 1.000000
|
|
1
|
|
f 0.409285 1.000000
|
|
1
|
|
g 0.352027 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Al','Element Symbol: Al
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -1.878849
|
|
CCSD(T)-Energy: -1.938298
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.056415 1.000000
|
|
1
|
|
s 0.155063 1.000000
|
|
1
|
|
s 0.332041 1.000000
|
|
1
|
|
s 0.725343 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.033949 1.000000
|
|
1
|
|
p 0.083154 1.000000
|
|
1
|
|
p 0.251360 1.000000
|
|
1
|
|
p 0.314422 1.000000
|
|
1
|
|
d 0.088652 1.000000
|
|
1
|
|
d 0.241216 1.000000
|
|
1
|
|
d 0.575129 1.000000
|
|
1
|
|
d 0.989127 1.000000
|
|
1
|
|
f 0.148598 1.000000
|
|
1
|
|
f 0.374850 1.000000
|
|
1
|
|
f 0.781006 1.000000
|
|
1
|
|
g 0.259548 1.000000
|
|
1
|
|
g 0.561381 1.000000
|
|
1
|
|
h 0.328731 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Si','Element Symbol: Si
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.678618
|
|
CCSD(T)-Energy: -3.747344
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.059803 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.081570 1.000000
|
|
1
|
|
d 0.283626 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Si','Element Symbol: Si
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.678653
|
|
CCSD(T)-Energy: -3.762543
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.090113 1.000000
|
|
1
|
|
s 0.507467 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.056148 1.000000
|
|
1
|
|
p 0.146758 1.000000
|
|
1
|
|
d 0.170395 1.000000
|
|
1
|
|
d 0.539756 1.000000
|
|
1
|
|
f 0.352999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Si','Element Symbol: Si
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -3.678670
|
|
CCSD(T)-Energy: -3.765849
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.079900 1.000000
|
|
1
|
|
s 0.206024 1.000000
|
|
1
|
|
s 0.435017 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.054575 1.000000
|
|
1
|
|
p 0.599112 1.000000
|
|
1
|
|
p 0.134681 1.000000
|
|
1
|
|
d 0.133118 1.000000
|
|
1
|
|
d 0.350967 1.000000
|
|
1
|
|
d 1.063961 1.000000
|
|
1
|
|
f 0.211319 1.000000
|
|
1
|
|
f 0.535932 1.000000
|
|
1
|
|
g 0.465365 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Si','Element Symbol: Si
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -3.678671
|
|
CCSD(T)-Energy: -3.766704
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.075500 1.000000
|
|
1
|
|
s 0.196459 1.000000
|
|
1
|
|
s 0.424036 1.000000
|
|
1
|
|
s 0.920486 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.048136 1.000000
|
|
1
|
|
p 0.115813 1.000000
|
|
1
|
|
p 0.238594 1.000000
|
|
1
|
|
p 0.496918 1.000000
|
|
1
|
|
d 0.127945 1.000000
|
|
1
|
|
d 0.353096 1.000000
|
|
1
|
|
d 0.805426 1.000000
|
|
1
|
|
d 1.247695 1.000000
|
|
1
|
|
f 0.172876 1.000000
|
|
1
|
|
f 0.402208 1.000000
|
|
1
|
|
f 0.833081 1.000000
|
|
1
|
|
g 0.299885 1.000000
|
|
1
|
|
g 0.647054 1.000000
|
|
1
|
|
h 0.557542 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'P','Element Symbol: P
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.441694
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.077260 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.113433 1.000000
|
|
1
|
|
d 0.390944 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'P','Element Symbol: P
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.468391
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.115288 1.000000
|
|
1
|
|
s 0.646066 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.076568 1.000000
|
|
1
|
|
p 0.200301 1.000000
|
|
1
|
|
d 0.234543 1.000000
|
|
1
|
|
d 0.753299 1.000000
|
|
1
|
|
f 0.468762 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'P','Element Symbol: P
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.474649
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.098851 1.000000
|
|
1
|
|
s 0.255593 1.000000
|
|
1
|
|
s 0.546057 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.074522 1.000000
|
|
1
|
|
p 0.764539 1.000000
|
|
1
|
|
p 0.182211 1.000000
|
|
1
|
|
d 0.186505 1.000000
|
|
1
|
|
d 0.502400 1.000000
|
|
1
|
|
d 1.576445 1.000000
|
|
1
|
|
f 0.280702 1.000000
|
|
1
|
|
f 0.719161 1.000000
|
|
1
|
|
g 0.599144 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'P','Element Symbol: P
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.476249
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.082092 1.000000
|
|
1
|
|
s 0.195525 1.000000
|
|
1
|
|
s 0.434767 1.000000
|
|
1
|
|
s 1.027573 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.074159 1.000000
|
|
1
|
|
p 0.189382 1.000000
|
|
1
|
|
p 0.470798 1.000000
|
|
1
|
|
p 0.815677 1.000000
|
|
1
|
|
d 0.167800 1.000000
|
|
1
|
|
d 0.457307 1.000000
|
|
1
|
|
d 1.021650 1.000000
|
|
1
|
|
d 1.598720 1.000000
|
|
1
|
|
f 0.214751 1.000000
|
|
1
|
|
f 0.482380 1.000000
|
|
1
|
|
f 0.984966 1.000000
|
|
1
|
|
g 0.406484 1.000000
|
|
1
|
|
g 0.924507 1.000000
|
|
1
|
|
h 0.831913 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'S','Element Symbol: S
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.955307
|
|
CCSD(T)-Energy: -10.063831
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.098454 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.128926 1.000000
|
|
1
|
|
d 0.514135 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'S','Element Symbol: S
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.957145
|
|
CCSD(T)-Energy: -10.114756
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.146642 1.000000
|
|
1
|
|
s 0.792025 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.088694 1.000000
|
|
1
|
|
p 0.247967 1.000000
|
|
1
|
|
d 0.292889 1.000000
|
|
1
|
|
d 0.950659 1.000000
|
|
1
|
|
f 0.573218 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'S','Element Symbol: S
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -9.957360
|
|
CCSD(T)-Energy: -10.127207
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.123759 1.000000
|
|
1
|
|
s 0.315587 1.000000
|
|
1
|
|
s 0.651905 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.078717 1.000000
|
|
1
|
|
p 0.202707 1.000000
|
|
1
|
|
p 0.301333 1.000000
|
|
1
|
|
d 0.215701 1.000000
|
|
1
|
|
d 0.560638 1.000000
|
|
1
|
|
d 1.588204 1.000000
|
|
1
|
|
f 0.356554 1.000000
|
|
1
|
|
f 0.961826 1.000000
|
|
1
|
|
g 0.694803 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'S','Element Symbol: S
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -9.957418
|
|
CCSD(T)-Energy: -10.131970
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.113918 1.000000
|
|
1
|
|
s 0.282790 1.000000
|
|
1
|
|
s 0.626702 1.000000
|
|
1
|
|
s 1.338226 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.079101 1.000000
|
|
1
|
|
p 0.210632 1.000000
|
|
1
|
|
p 0.522537 1.000000
|
|
1
|
|
p 0.924454 1.000000
|
|
1
|
|
d 0.186546 1.000000
|
|
1
|
|
d 0.462328 1.000000
|
|
1
|
|
d 0.955579 1.000000
|
|
1
|
|
d 2.334308 1.000000
|
|
1
|
|
f 0.274343 1.000000
|
|
1
|
|
f 0.661568 1.000000
|
|
1
|
|
f 1.389533 1.000000
|
|
1
|
|
g 0.486698 1.000000
|
|
1
|
|
g 1.166495 1.000000
|
|
1
|
|
h 0.839494 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Cl','Element Symbol: Cl
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -14.740423
|
|
CCSD(T)-Energy: -14.874246
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.120667 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.168333 1.000000
|
|
1
|
|
d 0.651071 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cl','Element Symbol: Cl
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -14.741759
|
|
CCSD(T)-Energy: -14.945231
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.185613 1.000000
|
|
1
|
|
s 0.991560 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.112268 1.000000
|
|
1
|
|
p 0.309583 1.000000
|
|
1
|
|
d 0.352357 1.000000
|
|
1
|
|
d 1.128796 1.000000
|
|
1
|
|
f 0.731999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Cl','Element Symbol: Cl
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -14.741946
|
|
CCSD(T)-Energy: -14.966388
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.161594 1.000000
|
|
1
|
|
s 0.440111 1.000000
|
|
1
|
|
s 0.848928 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.111309 1.000000
|
|
1
|
|
p 1.286881 1.000000
|
|
1
|
|
p 0.289403 1.000000
|
|
1
|
|
d 0.253063 1.000000
|
|
1
|
|
d 0.642589 1.000000
|
|
1
|
|
d 1.654717 1.000000
|
|
1
|
|
f 0.448175 1.000000
|
|
1
|
|
f 1.189807 1.000000
|
|
1
|
|
g 0.848307 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Cl','Element Symbol: Cl
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -14.741980
|
|
CCSD(T)-Energy: -14.972355
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.152049 1.000000
|
|
1
|
|
s 0.639110 1.000000
|
|
1
|
|
s 0.801438 1.000000
|
|
1
|
|
s 1.671380 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.103926 1.000000
|
|
1
|
|
p 0.275582 1.000000
|
|
1
|
|
p 0.667436 1.000000
|
|
1
|
|
p 1.171614 1.000000
|
|
1
|
|
d 0.237419 1.000000
|
|
1
|
|
d 0.729517 1.000000
|
|
1
|
|
d 0.924049 1.000000
|
|
1
|
|
d 1.522182 1.000000
|
|
1
|
|
f 0.335123 1.000000
|
|
1
|
|
f 0.789116 1.000000
|
|
1
|
|
f 1.609975 1.000000
|
|
1
|
|
g 0.576133 1.000000
|
|
1
|
|
g 1.402971 1.000000
|
|
1
|
|
h 1.099609 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ar','Element Symbol: Ar
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.042077
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.147526 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.211798 1.000000
|
|
1
|
|
d 0.810888 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ar','Element Symbol: Ar
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.131134
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.228740 1.000000
|
|
1
|
|
s 1.191630 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.138338 1.000000
|
|
1
|
|
p 0.380189 1.000000
|
|
1
|
|
d 0.425779 1.000000
|
|
1
|
|
d 1.370859 1.000000
|
|
1
|
|
f 0.929931 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ar','Element Symbol: Ar
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.161250
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.196024 1.000000
|
|
1
|
|
s 0.540061 1.000000
|
|
1
|
|
s 1.020348 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.140701 1.000000
|
|
1
|
|
p 1.604300 1.000000
|
|
1
|
|
p 0.367738 1.000000
|
|
1
|
|
d 0.304103 1.000000
|
|
1
|
|
d 0.760464 1.000000
|
|
1
|
|
d 1.900944 1.000000
|
|
1
|
|
f 0.583628 1.000000
|
|
1
|
|
f 1.480507 1.000000
|
|
1
|
|
g 1.030824 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ar','Element Symbol: Ar
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.170192
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.189594 1.000000
|
|
1
|
|
s 0.778040 1.000000
|
|
1
|
|
s 0.971266 1.000000
|
|
1
|
|
s 1.979612 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.133916 1.000000
|
|
1
|
|
p 0.356186 1.000000
|
|
1
|
|
p 0.833562 1.000000
|
|
1
|
|
p 1.430927 1.000000
|
|
1
|
|
d 0.268113 1.000000
|
|
1
|
|
d 0.697753 1.000000
|
|
1
|
|
d 1.185366 1.000000
|
|
1
|
|
d 2.118102 1.000000
|
|
1
|
|
f 0.422461 1.000000
|
|
1
|
|
f 0.973776 1.000000
|
|
1
|
|
f 2.020616 1.000000
|
|
1
|
|
g 0.695217 1.000000
|
|
1
|
|
g 1.690111 1.000000
|
|
1
|
|
h 1.258944 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'K','Element Symbol: K
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.147527
|
|
CCSD(T)-Energy: -0.147527
|
|
9
|
|
s 0.017365 0.444154
|
|
s 0.039432 0.431906
|
|
s 0.089538 0.040955
|
|
s 0.203317 -0.178633
|
|
s 0.461676 -0.162292
|
|
s 1.048337 0.083942
|
|
s 2.380481 -0.013650
|
|
s 5.405407 0.001752
|
|
s 12.274172 -0.000216
|
|
1
|
|
s 0.134208 1.000000
|
|
9
|
|
p 0.015053 -0.022303
|
|
p 0.033214 -0.055106
|
|
p 0.073286 -0.050766
|
|
p 0.161705 0.022211
|
|
p 0.356799 0.029953
|
|
p 0.787270 -0.008213
|
|
p 1.737100 0.000160
|
|
p 3.832883 0.000253
|
|
p 8.457196 -0.000071
|
|
1
|
|
p 0.039934 1.000000
|
|
1
|
|
d 0.055562 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'K','Element Symbol: K
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.147624
|
|
CCSD(T)-Energy: -0.147624
|
|
9
|
|
s 0.017365 0.444154
|
|
s 0.039432 0.431906
|
|
s 0.089538 0.040955
|
|
s 0.203317 -0.178633
|
|
s 0.461676 -0.162292
|
|
s 1.048337 0.083942
|
|
s 2.380481 -0.013650
|
|
s 5.405407 0.001752
|
|
s 12.274172 -0.000216
|
|
1
|
|
s 0.057933 1.000000
|
|
1
|
|
s 0.171219 1.000000
|
|
9
|
|
p 0.015053 -0.022303
|
|
p 0.033214 -0.055106
|
|
p 0.073286 -0.050766
|
|
p 0.161705 0.022211
|
|
p 0.356799 0.029953
|
|
p 0.787270 -0.008213
|
|
p 1.737100 0.000160
|
|
p 3.832883 0.000253
|
|
p 8.457196 -0.000071
|
|
1
|
|
p 0.044643 1.000000
|
|
1
|
|
p 0.256200 1.000000
|
|
1
|
|
d 0.060330 1.000000
|
|
1
|
|
d 0.581732 1.000000
|
|
1
|
|
f 0.473119 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ca','Element Symbol: Ca
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.733603
|
|
CCSD(T)-Energy: -1.799647
|
|
9
|
|
s 0.019220 0.031083
|
|
s 0.044206 0.129599
|
|
s 0.101674 0.197919
|
|
s 0.233852 -0.075445
|
|
s 0.537862 -0.197849
|
|
s 1.237092 0.083244
|
|
s 2.845329 -0.012885
|
|
s 6.544301 0.001791
|
|
s 15.051990 -0.000245
|
|
1
|
|
s 0.124975 1.000000
|
|
9
|
|
p 0.008008 -0.005632
|
|
p 0.018417 0.031052
|
|
p 0.042355 0.094286
|
|
p 0.097408 0.163876
|
|
p 0.224018 -0.003961
|
|
p 0.515195 -0.111912
|
|
p 1.184839 0.031892
|
|
p 2.724878 -0.004517
|
|
p 6.266642 0.000588
|
|
1
|
|
p 0.126295 1.000000
|
|
1
|
|
d 0.607820 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ca','Element Symbol: Ca
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.738556
|
|
CCSD(T)-Energy: -1.808349
|
|
9
|
|
s 0.019220 0.031083
|
|
s 0.044206 0.129599
|
|
s 0.101674 0.197919
|
|
s 0.233852 -0.075445
|
|
s 0.537862 -0.197849
|
|
s 1.237092 0.083244
|
|
s 2.845329 -0.012885
|
|
s 6.544301 0.001791
|
|
s 15.051990 -0.000245
|
|
1
|
|
s 0.108753 1.000000
|
|
1
|
|
s 0.367753 1.000000
|
|
9
|
|
p 0.008008 -0.005632
|
|
p 0.018417 0.031052
|
|
p 0.042355 0.094286
|
|
p 0.097408 0.163876
|
|
p 0.224018 -0.003961
|
|
p 0.515195 -0.111912
|
|
p 1.184839 0.031892
|
|
p 2.724878 -0.004517
|
|
p 6.266642 0.000588
|
|
1
|
|
p 0.044555 1.000000
|
|
1
|
|
p 0.118007 1.000000
|
|
1
|
|
d 0.182720 1.000000
|
|
1
|
|
d 0.854471 1.000000
|
|
1
|
|
f 0.185370 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ga','Element Symbol: Ga
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.975237
|
|
CCSD(T)-Energy: -2.019073
|
|
9
|
|
s 0.054628 0.253171
|
|
s 0.123743 0.598295
|
|
s 0.280299 0.356909
|
|
s 0.634926 -0.056544
|
|
s 1.438218 -0.411266
|
|
s 3.257814 0.156079
|
|
s 7.379514 -0.025142
|
|
s 16.715879 0.004089
|
|
s 37.864367 -0.000622
|
|
1
|
|
s 0.031898 1.000000
|
|
9
|
|
p 0.029207 0.759400
|
|
p 0.064420 -0.022059
|
|
p 0.142086 0.368252
|
|
p 0.313389 0.051142
|
|
p 0.691221 0.036655
|
|
p 1.524577 -0.078589
|
|
p 3.362652 0.017781
|
|
p 7.416764 -0.002498
|
|
p 16.358632 0.000386
|
|
1
|
|
p 0.027155 1.000000
|
|
1
|
|
d 0.182311 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ga','Element Symbol: Ga
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.977538
|
|
CCSD(T)-Energy: -2.028322
|
|
9
|
|
s 0.054628 0.253171
|
|
s 0.123743 0.598295
|
|
s 0.280299 0.356909
|
|
s 0.634926 -0.056544
|
|
s 1.438218 -0.411266
|
|
s 3.257814 0.156079
|
|
s 7.379514 -0.025142
|
|
s 16.715879 0.004089
|
|
s 37.864367 -0.000622
|
|
1
|
|
s 0.069703 1.000000
|
|
1
|
|
s 0.341994 1.000000
|
|
9
|
|
p 0.029207 0.759400
|
|
p 0.064420 -0.022059
|
|
p 0.142086 0.368252
|
|
p 0.313389 0.051142
|
|
p 0.691221 0.036655
|
|
p 1.524577 -0.078589
|
|
p 3.362652 0.017781
|
|
p 7.416764 -0.002498
|
|
p 16.358632 0.000386
|
|
1
|
|
p 0.027309 1.000000
|
|
1
|
|
p 0.064029 1.000000
|
|
1
|
|
d 0.105092 1.000000
|
|
1
|
|
d 0.266379 1.000000
|
|
1
|
|
f 0.297554 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ge','Element Symbol: Ge
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.651512
|
|
CCSD(T)-Energy: -3.711099
|
|
9
|
|
s 0.066287 0.213230
|
|
s 0.150128 0.605570
|
|
s 0.340013 0.413442
|
|
s 0.770064 -0.106356
|
|
s 1.744049 -0.364579
|
|
s 3.949940 0.127448
|
|
s 8.945864 -0.017166
|
|
s 20.260687 0.002454
|
|
s 45.886614 -0.000355
|
|
1
|
|
s 0.043781 1.000000
|
|
9
|
|
p 0.036511 0.098680
|
|
p 0.080524 0.372290
|
|
p 0.177593 0.443836
|
|
p 0.391677 0.232585
|
|
p 0.863832 0.000058
|
|
p 1.905157 -0.108282
|
|
p 4.201772 0.021894
|
|
p 9.266892 -0.001911
|
|
p 20.437873 0.000181
|
|
1
|
|
p 0.074726 1.000000
|
|
1
|
|
d 0.234278 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ge','Element Symbol: Ge
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.651566
|
|
CCSD(T)-Energy: -3.722250
|
|
9
|
|
s 0.066287 0.213230
|
|
s 0.150128 0.605570
|
|
s 0.340013 0.413442
|
|
s 0.770064 -0.106356
|
|
s 1.744049 -0.364579
|
|
s 3.949940 0.127448
|
|
s 8.945864 -0.017166
|
|
s 20.260687 0.002454
|
|
s 45.886614 -0.000355
|
|
1
|
|
s 0.091049 1.000000
|
|
1
|
|
s 0.445676 1.000000
|
|
9
|
|
p 0.036511 0.098680
|
|
p 0.080524 0.372290
|
|
p 0.177593 0.443836
|
|
p 0.391677 0.232585
|
|
p 0.863832 0.000058
|
|
p 1.905157 -0.108282
|
|
p 4.201772 0.021894
|
|
p 9.266892 -0.001911
|
|
p 20.437873 0.000181
|
|
1
|
|
p 0.040412 1.000000
|
|
1
|
|
p 0.092450 1.000000
|
|
1
|
|
d 0.130147 1.000000
|
|
1
|
|
d 0.323826 1.000000
|
|
1
|
|
f 0.352814 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'As','Element Symbol: As
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -6.042213
|
|
CCSD(T)-Energy: -6.112605
|
|
9
|
|
s 0.079412 0.192043
|
|
s 0.178687 0.611682
|
|
s 0.402068 0.439261
|
|
s 0.904702 -0.110280
|
|
s 2.035691 -0.394179
|
|
s 4.580555 0.145632
|
|
s 10.306811 -0.021379
|
|
s 23.191593 0.003205
|
|
s 52.183937 -0.000469
|
|
1
|
|
s 0.051480 1.000000
|
|
9
|
|
p 0.050626 0.105058
|
|
p 0.108692 0.361819
|
|
p 0.233354 0.452107
|
|
p 0.500995 0.231243
|
|
p 1.075603 -0.009549
|
|
p 2.309248 -0.121767
|
|
p 4.957802 0.028648
|
|
p 10.644071 -0.002941
|
|
p 22.852115 0.000293
|
|
1
|
|
p 0.095623 1.000000
|
|
1
|
|
d 0.297652 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'As','Element Symbol: As
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -6.042212
|
|
CCSD(T)-Energy: -6.133416
|
|
9
|
|
s 0.079412 0.192043
|
|
s 0.178687 0.611682
|
|
s 0.402068 0.439261
|
|
s 0.904702 -0.110280
|
|
s 2.035691 -0.394179
|
|
s 4.580555 0.145632
|
|
s 10.306811 -0.021379
|
|
s 23.191593 0.003205
|
|
s 52.183937 -0.000469
|
|
1
|
|
s 0.113088 1.000000
|
|
1
|
|
s 0.540159 1.000000
|
|
9
|
|
p 0.050626 0.105058
|
|
p 0.108692 0.361819
|
|
p 0.233354 0.452107
|
|
p 0.500995 0.231243
|
|
p 1.075603 -0.009549
|
|
p 2.309248 -0.121767
|
|
p 4.957802 0.028648
|
|
p 10.644071 -0.002941
|
|
p 22.852115 0.000293
|
|
1
|
|
p 0.612326 1.000000
|
|
1
|
|
p 0.100851 1.000000
|
|
1
|
|
d 0.165790 1.000000
|
|
1
|
|
d 0.412063 1.000000
|
|
1
|
|
f 0.425290 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Se','Element Symbol: Se
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.130646
|
|
CCSD(T)-Energy: -9.221187
|
|
9
|
|
s 0.096883 0.200965
|
|
s 0.217674 0.615093
|
|
s 0.489067 0.462636
|
|
s 1.098828 -0.204179
|
|
s 2.468828 -0.307584
|
|
s 5.546920 0.109895
|
|
s 12.462726 -0.012288
|
|
s 28.001040 0.001205
|
|
s 62.912258 -0.000132
|
|
1
|
|
s 0.062467 1.000000
|
|
9
|
|
p 0.056147 0.073504
|
|
p 0.122259 0.334692
|
|
p 0.266220 0.473323
|
|
p 0.579694 0.276571
|
|
p 1.262286 -0.032356
|
|
p 2.748631 -0.103709
|
|
p 5.985152 0.020181
|
|
p 13.032685 -0.001095
|
|
p 28.378708 0.000019
|
|
1
|
|
p 0.107381 1.000000
|
|
1
|
|
d 0.348649 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Se','Element Symbol: Se
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.132375
|
|
CCSD(T)-Energy: -9.258881
|
|
9
|
|
s 0.096883 0.200965
|
|
s 0.217674 0.615093
|
|
s 0.489067 0.462636
|
|
s 1.098828 -0.204179
|
|
s 2.468828 -0.307584
|
|
s 5.546920 0.109895
|
|
s 12.462726 -0.012288
|
|
s 28.001040 0.001205
|
|
s 62.912258 -0.000132
|
|
1
|
|
s 0.130387 1.000000
|
|
1
|
|
s 0.584755 1.000000
|
|
9
|
|
p 0.056147 0.073504
|
|
p 0.122259 0.334692
|
|
p 0.266220 0.473323
|
|
p 0.579694 0.276571
|
|
p 1.262286 -0.032356
|
|
p 2.748631 -0.103709
|
|
p 5.985152 0.020181
|
|
p 13.032685 -0.001095
|
|
p 28.378708 0.000019
|
|
1
|
|
p 0.069683 1.000000
|
|
1
|
|
p 0.141231 1.000000
|
|
1
|
|
d 0.195235 1.000000
|
|
1
|
|
d 0.471051 1.000000
|
|
1
|
|
f 0.466246 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Br','Element Symbol: Br
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -13.124612
|
|
CCSD(T)-Energy: -13.235352
|
|
9
|
|
s 0.114626 0.199832
|
|
s 0.253024 0.605806
|
|
s 0.558520 0.486414
|
|
s 1.232866 -0.208964
|
|
s 2.721403 -0.328448
|
|
s 6.007171 0.118471
|
|
s 13.260109 -0.013112
|
|
s 29.270100 0.001206
|
|
s 64.610234 -0.000121
|
|
1
|
|
s 0.074712 1.000000
|
|
9
|
|
p 0.067990 0.107992
|
|
p 0.145507 0.331860
|
|
p 0.311403 0.442871
|
|
p 0.666441 0.283256
|
|
p 1.426267 -0.026045
|
|
p 3.052389 -0.111323
|
|
p 6.532494 0.021712
|
|
p 13.980353 -0.001188
|
|
p 29.919703 0.000022
|
|
1
|
|
p 0.129654 1.000000
|
|
1
|
|
d 0.417296 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Br','Element Symbol: Br
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -13.125979
|
|
CCSD(T)-Energy: -13.288432
|
|
9
|
|
s 0.114626 0.199832
|
|
s 0.253024 0.605806
|
|
s 0.558520 0.486414
|
|
s 1.232866 -0.208964
|
|
s 2.721403 -0.328448
|
|
s 6.007171 0.118471
|
|
s 13.260109 -0.013112
|
|
s 29.270100 0.001206
|
|
s 64.610234 -0.000121
|
|
1
|
|
s 0.154401 1.000000
|
|
1
|
|
s 0.660618 1.000000
|
|
9
|
|
p 0.067990 0.107992
|
|
p 0.145507 0.331860
|
|
p 0.311403 0.442871
|
|
p 0.666441 0.283256
|
|
p 1.426267 -0.026045
|
|
p 3.052389 -0.111323
|
|
p 6.532494 0.021712
|
|
p 13.980353 -0.001188
|
|
p 29.919703 0.000022
|
|
1
|
|
p 0.078655 1.000000
|
|
1
|
|
p 0.164043 1.000000
|
|
1
|
|
d 0.234980 1.000000
|
|
1
|
|
d 0.568017 1.000000
|
|
1
|
|
f 0.555711 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Kr','Element Symbol: Kr
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -18.128728
|
|
CCSD(T)-Energy: -18.252979
|
|
9
|
|
s 0.129911 0.183453
|
|
s 0.282220 0.596016
|
|
s 0.613098 0.506410
|
|
s 1.331901 -0.150926
|
|
s 2.893437 -0.423611
|
|
s 6.285735 0.162644
|
|
s 13.655203 -0.023284
|
|
s 29.664719 0.003157
|
|
s 64.443973 -0.000422
|
|
1
|
|
s 0.634619 1.000000
|
|
9
|
|
p 0.079314 0.096705
|
|
p 0.167216 0.312567
|
|
p 0.352539 0.448237
|
|
p 0.743252 0.298640
|
|
p 1.566988 -0.003641
|
|
p 3.303659 -0.138798
|
|
p 6.965055 0.029989
|
|
p 14.684325 -0.002578
|
|
p 30.958748 0.000205
|
|
1
|
|
p 0.149902 1.000000
|
|
1
|
|
d 0.487932 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Kr','Element Symbol: Kr
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -18.128728
|
|
CCSD(T)-Energy: -18.321380
|
|
9
|
|
s 0.129911 0.183453
|
|
s 0.282220 0.596016
|
|
s 0.613098 0.506410
|
|
s 1.331901 -0.150926
|
|
s 2.893437 -0.423611
|
|
s 6.285735 0.162644
|
|
s 13.655203 -0.023284
|
|
s 29.664719 0.003157
|
|
s 64.443973 -0.000422
|
|
1
|
|
s 0.179349 1.000000
|
|
1
|
|
s 0.755436 1.000000
|
|
9
|
|
p 0.079314 0.096705
|
|
p 0.167216 0.312567
|
|
p 0.352539 0.448237
|
|
p 0.743252 0.298640
|
|
p 1.566988 -0.003641
|
|
p 3.303659 -0.138798
|
|
p 6.965055 0.029989
|
|
p 14.684325 -0.002578
|
|
p 30.958748 0.000205
|
|
1
|
|
p 0.094685 1.000000
|
|
1
|
|
p 0.189991 1.000000
|
|
1
|
|
d 0.279731 1.000000
|
|
1
|
|
d 0.675347 1.000000
|
|
1
|
|
f 0.685639 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Rb','Element Symbol: Rb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.139568
|
|
CCSD(T)-Energy: -0.139568
|
|
9
|
|
s 0.015824 0.483651
|
|
s 0.036041 0.682975
|
|
s 0.082088 -0.024815
|
|
s 0.186966 -0.191050
|
|
s 0.425839 -0.214531
|
|
s 0.969902 0.147399
|
|
s 2.209071 -0.038358
|
|
s 5.031431 0.007363
|
|
s 11.459706 -0.001094
|
|
1
|
|
s 0.017125 1.000000
|
|
9
|
|
p 0.009962 0.130254
|
|
p 0.023857 0.223104
|
|
p 0.057128 -0.295955
|
|
p 0.136803 0.122174
|
|
p 0.327596 0.000501
|
|
p 0.784480 -0.005930
|
|
p 1.878563 0.001091
|
|
p 4.498517 -0.000097
|
|
p 10.772413 -0.000002
|
|
1
|
|
p 0.014140 1.000000
|
|
1
|
|
d 0.037953 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rb','Element Symbol: Rb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.139568
|
|
CCSD(T)-Energy: -0.139568
|
|
9
|
|
s 0.015824 0.483651
|
|
s 0.036041 0.682975
|
|
s 0.082088 -0.024815
|
|
s 0.186966 -0.191050
|
|
s 0.425839 -0.214531
|
|
s 0.969902 0.147399
|
|
s 2.209071 -0.038358
|
|
s 5.031431 0.007363
|
|
s 11.459706 -0.001094
|
|
1
|
|
s 0.046223 1.000000
|
|
1
|
|
s 0.150890 1.000000
|
|
9
|
|
p 0.009962 0.130254
|
|
p 0.023857 0.223104
|
|
p 0.057128 -0.295955
|
|
p 0.136803 0.122174
|
|
p 0.327596 0.000501
|
|
p 0.784480 -0.005930
|
|
p 1.878563 0.001091
|
|
p 4.498517 -0.000097
|
|
p 10.772413 -0.000002
|
|
1
|
|
p 0.017975 1.000000
|
|
1
|
|
p 0.139593 1.000000
|
|
1
|
|
d 0.048316 1.000000
|
|
1
|
|
d 0.511469 1.000000
|
|
1
|
|
f 0.061541 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sr','Element Symbol: Sr
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.672139
|
|
CCSD(T)-Energy: -1.737614
|
|
9
|
|
s 0.019429 0.044654
|
|
s 0.043476 0.138301
|
|
s 0.097283 0.169624
|
|
s 0.217685 -0.093894
|
|
s 0.487102 -0.247613
|
|
s 1.089961 0.160101
|
|
s 2.438947 -0.043595
|
|
s 5.457499 0.008684
|
|
s 12.211949 -0.001296
|
|
1
|
|
s 0.091481 1.000000
|
|
9
|
|
p 0.027297 0.079015
|
|
p 0.055025 0.109563
|
|
p 0.110920 0.096798
|
|
p 0.223593 -0.047473
|
|
p 0.450721 -0.171028
|
|
p 0.908566 0.104848
|
|
p 1.831493 -0.029516
|
|
p 3.691937 0.006196
|
|
p 7.442231 -0.000955
|
|
1
|
|
p 0.098678 1.000000
|
|
1
|
|
d 0.433416 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sr','Element Symbol: Sr
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.675765
|
|
CCSD(T)-Energy: -1.745003
|
|
9
|
|
s 0.019429 0.044654
|
|
s 0.043476 0.138301
|
|
s 0.097283 0.169624
|
|
s 0.217685 -0.093894
|
|
s 0.487102 -0.247613
|
|
s 1.089961 0.160101
|
|
s 2.438947 -0.043595
|
|
s 5.457499 0.008684
|
|
s 12.211949 -0.001296
|
|
1
|
|
s 0.058772 1.000000
|
|
1
|
|
s 0.399132 1.000000
|
|
9
|
|
p 0.027297 0.079015
|
|
p 0.055025 0.109563
|
|
p 0.110920 0.096798
|
|
p 0.223593 -0.047473
|
|
p 0.450721 -0.171028
|
|
p 0.908566 0.104848
|
|
p 1.831493 -0.029516
|
|
p 3.691937 0.006196
|
|
p 7.442231 -0.000955
|
|
1
|
|
p 0.283264 1.000000
|
|
1
|
|
p 0.103874 1.000000
|
|
1
|
|
d 0.119806 1.000000
|
|
1
|
|
d 0.528269 1.000000
|
|
1
|
|
f 0.164546 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'In','Element Symbol: In
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.789168
|
|
CCSD(T)-Energy: -1.828073
|
|
9
|
|
s 0.048513 0.266560
|
|
s 0.104327 0.595345
|
|
s 0.224354 0.377654
|
|
s 0.482469 -0.036404
|
|
s 1.037542 -0.581005
|
|
s 2.231217 0.270265
|
|
s 4.798193 -0.053715
|
|
s 10.318430 0.008961
|
|
s 22.189605 -0.001283
|
|
1
|
|
s 0.024011 1.000000
|
|
9
|
|
p 0.024898 0.739358
|
|
p 0.052455 -0.048330
|
|
p 0.110513 0.414377
|
|
p 0.232832 0.046307
|
|
p 0.490534 0.047980
|
|
p 1.033468 -0.124316
|
|
p 2.177331 0.037471
|
|
p 4.587245 -0.006011
|
|
p 9.664500 0.000835
|
|
1
|
|
p 0.022887 1.000000
|
|
1
|
|
d 0.136213 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'In','Element Symbol: In
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.791298
|
|
CCSD(T)-Energy: -1.835936
|
|
9
|
|
s 0.048513 0.266560
|
|
s 0.104327 0.595345
|
|
s 0.224354 0.377654
|
|
s 0.482469 -0.036404
|
|
s 1.037542 -0.581005
|
|
s 2.231217 0.270265
|
|
s 4.798193 -0.053715
|
|
s 10.318430 0.008961
|
|
s 22.189605 -0.001283
|
|
1
|
|
s 0.061026 1.000000
|
|
1
|
|
s 0.254654 1.000000
|
|
9
|
|
p 0.024898 0.739358
|
|
p 0.052455 -0.048330
|
|
p 0.110513 0.414377
|
|
p 0.232832 0.046307
|
|
p 0.490534 0.047980
|
|
p 1.033468 -0.124316
|
|
p 2.177331 0.037471
|
|
p 4.587245 -0.006011
|
|
p 9.664500 0.000835
|
|
1
|
|
p 0.023836 1.000000
|
|
1
|
|
p 0.047183 1.000000
|
|
1
|
|
d 0.092239 1.000000
|
|
1
|
|
d 0.190116 1.000000
|
|
1
|
|
f 0.255751 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sn','Element Symbol: Sn
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.244277
|
|
CCSD(T)-Energy: -3.297181
|
|
9
|
|
s 0.059000 0.238882
|
|
s 0.124327 0.598806
|
|
s 0.261986 0.422531
|
|
s 0.552065 -0.035727
|
|
s 1.163330 -0.631790
|
|
s 2.451407 0.294297
|
|
s 5.165685 -0.057592
|
|
s 10.885303 0.009333
|
|
s 22.937872 -0.001298
|
|
1
|
|
s 0.031199 1.000000
|
|
9
|
|
p 0.030513 0.083958
|
|
p 0.063306 0.340660
|
|
p 0.131342 0.458257
|
|
p 0.272497 0.257950
|
|
p 0.565351 0.020922
|
|
p 1.172938 -0.189121
|
|
p 2.433504 0.054068
|
|
p 5.048810 -0.007013
|
|
p 10.474808 0.000749
|
|
1
|
|
p 0.058385 1.000000
|
|
1
|
|
d 0.170348 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sn','Element Symbol: Sn
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.244331
|
|
CCSD(T)-Energy: -3.308613
|
|
9
|
|
s 0.059000 0.238882
|
|
s 0.124327 0.598806
|
|
s 0.261986 0.422531
|
|
s 0.552065 -0.035727
|
|
s 1.163330 -0.631790
|
|
s 2.451407 0.294297
|
|
s 5.165685 -0.057592
|
|
s 10.885303 0.009333
|
|
s 22.937872 -0.001298
|
|
1
|
|
s 0.078210 1.000000
|
|
1
|
|
s 0.308424 1.000000
|
|
9
|
|
p 0.030513 0.083958
|
|
p 0.063306 0.340660
|
|
p 0.131342 0.458257
|
|
p 0.272497 0.257950
|
|
p 0.565351 0.020922
|
|
p 1.172938 -0.189121
|
|
p 2.433504 0.054068
|
|
p 5.048810 -0.007013
|
|
p 10.474808 0.000749
|
|
1
|
|
p 0.064892 1.000000
|
|
1
|
|
p 0.376619 1.000000
|
|
1
|
|
d 0.107845 1.000000
|
|
1
|
|
d 0.223450 1.000000
|
|
1
|
|
f 0.281256 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sb','Element Symbol: Sb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.283212
|
|
CCSD(T)-Energy: -5.345312
|
|
9
|
|
s 0.069280 0.217459
|
|
s 0.143940 0.599932
|
|
s 0.299056 0.459407
|
|
s 0.621332 -0.042472
|
|
s 1.290905 -0.650362
|
|
s 2.682040 0.298333
|
|
s 5.572320 -0.056893
|
|
s 11.577290 0.009102
|
|
s 24.053472 -0.001255
|
|
1
|
|
s 0.037942 1.000000
|
|
9
|
|
p 0.040092 0.081712
|
|
p 0.080679 0.322605
|
|
p 0.162356 0.464722
|
|
p 0.326720 0.277088
|
|
p 0.657481 0.009090
|
|
p 1.323093 -0.194825
|
|
p 2.662550 0.054392
|
|
p 5.358030 -0.006455
|
|
p 10.782327 0.000629
|
|
1
|
|
p 0.073629 1.000000
|
|
1
|
|
d 0.210604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sb','Element Symbol: Sb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.283212
|
|
CCSD(T)-Energy: -5.364895
|
|
9
|
|
s 0.069280 0.217459
|
|
s 0.143940 0.599932
|
|
s 0.299056 0.459407
|
|
s 0.621332 -0.042472
|
|
s 1.290905 -0.650362
|
|
s 2.682040 0.298333
|
|
s 5.572320 -0.056893
|
|
s 11.577290 0.009102
|
|
s 24.053472 -0.001255
|
|
1
|
|
s 0.095057 1.000000
|
|
1
|
|
s 0.381961 1.000000
|
|
9
|
|
p 0.040092 0.081712
|
|
p 0.080679 0.322605
|
|
p 0.162356 0.464722
|
|
p 0.326720 0.277088
|
|
p 0.657481 0.009090
|
|
p 1.323093 -0.194825
|
|
p 2.662550 0.054392
|
|
p 5.358030 -0.006455
|
|
p 10.782327 0.000629
|
|
1
|
|
p 0.444761 1.000000
|
|
1
|
|
p 0.083227 1.000000
|
|
1
|
|
d 0.132431 1.000000
|
|
1
|
|
d 0.277357 1.000000
|
|
1
|
|
f 0.335242 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Te','Element Symbol: Te
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -7.872220
|
|
CCSD(T)-Energy: -7.950924
|
|
9
|
|
s 0.075142 0.172506
|
|
s 0.157584 0.588177
|
|
s 0.330475 0.542659
|
|
s 0.693051 -0.103930
|
|
s 1.453424 -0.570963
|
|
s 3.048032 0.239627
|
|
s 6.392144 -0.037900
|
|
s 13.405211 0.005057
|
|
s 28.112581 -0.000643
|
|
1
|
|
s 0.045193 1.000000
|
|
9
|
|
p 0.044821 0.059581
|
|
p 0.089826 0.289200
|
|
p 0.180021 0.467423
|
|
p 0.360780 0.331776
|
|
p 0.723040 0.005406
|
|
p 1.449048 -0.191721
|
|
p 2.904042 0.045538
|
|
p 5.820001 -0.003600
|
|
p 11.663885 0.000205
|
|
1
|
|
p 0.080058 1.000000
|
|
1
|
|
d 0.238566 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Te','Element Symbol: Te
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -7.873626
|
|
CCSD(T)-Energy: -7.988770
|
|
9
|
|
s 0.075142 0.172506
|
|
s 0.157584 0.588177
|
|
s 0.330475 0.542659
|
|
s 0.693051 -0.103930
|
|
s 1.453424 -0.570963
|
|
s 3.048032 0.239627
|
|
s 6.392144 -0.037900
|
|
s 13.405211 0.005057
|
|
s 28.112581 -0.000643
|
|
1
|
|
s 0.104759 1.000000
|
|
1
|
|
s 0.409341 1.000000
|
|
9
|
|
p 0.044821 0.059581
|
|
p 0.089826 0.289200
|
|
p 0.180021 0.467423
|
|
p 0.360780 0.331776
|
|
p 0.723040 0.005406
|
|
p 1.449048 -0.191721
|
|
p 2.904042 0.045538
|
|
p 5.820001 -0.003600
|
|
p 11.663885 0.000205
|
|
1
|
|
p 0.083068 1.000000
|
|
1
|
|
p 0.468540 1.000000
|
|
1
|
|
d 0.156856 1.000000
|
|
1
|
|
d 0.310218 1.000000
|
|
1
|
|
f 0.355218 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'I','Element Symbol: I
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -11.178777
|
|
CCSD(T)-Energy: -11.270900
|
|
9
|
|
s 0.093293 0.205902
|
|
s 0.193211 0.623144
|
|
s 0.400142 0.491788
|
|
s 0.828698 -0.113418
|
|
s 1.716243 -0.678442
|
|
s 3.554356 0.356660
|
|
s 7.361107 -0.078676
|
|
s 15.244927 0.013475
|
|
s 31.572396 -0.001859
|
|
1
|
|
s 0.047406 1.000000
|
|
9
|
|
p 0.056487 0.112792
|
|
p 0.113038 0.317009
|
|
p 0.226204 0.456514
|
|
p 0.452663 0.284746
|
|
p 0.905837 -0.012076
|
|
p 1.812697 -0.230182
|
|
p 3.627439 0.082214
|
|
p 7.258973 -0.012492
|
|
p 14.526139 0.001285
|
|
1
|
|
p 0.088978 1.000000
|
|
1
|
|
d 0.269408 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'I','Element Symbol: I
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -11.180081
|
|
CCSD(T)-Energy: -11.325501
|
|
9
|
|
s 0.093293 0.205902
|
|
s 0.193211 0.623144
|
|
s 0.400142 0.491788
|
|
s 0.828698 -0.113418
|
|
s 1.716243 -0.678442
|
|
s 3.554356 0.356660
|
|
s 7.361107 -0.078676
|
|
s 15.244927 0.013475
|
|
s 31.572396 -0.001859
|
|
1
|
|
s 0.130955 1.000000
|
|
1
|
|
s 0.352610 1.000000
|
|
9
|
|
p 0.056487 0.112792
|
|
p 0.113038 0.317009
|
|
p 0.226204 0.456514
|
|
p 0.452663 0.284746
|
|
p 0.905837 -0.012076
|
|
p 1.812697 -0.230182
|
|
p 3.627439 0.082214
|
|
p 7.258973 -0.012492
|
|
p 14.526139 0.001285
|
|
1
|
|
p 0.107932 1.000000
|
|
1
|
|
p 0.587427 1.000000
|
|
1
|
|
d 0.189832 1.000000
|
|
1
|
|
d 0.346633 1.000000
|
|
1
|
|
f 0.430486 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Xe','Element Symbol: Xe
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -15.276046
|
|
CCSD(T)-Energy: -15.367146
|
|
9
|
|
s 0.102640 0.191464
|
|
s 0.213839 0.622770
|
|
s 0.445507 0.534309
|
|
s 0.928158 -0.198001
|
|
s 1.933703 -0.566409
|
|
s 4.028632 0.286498
|
|
s 8.393159 -0.056363
|
|
s 17.486112 0.008649
|
|
s 36.430159 -0.001133
|
|
1
|
|
s 0.476026 1.000000
|
|
9
|
|
p 0.064650 0.098971
|
|
p 0.128837 0.311502
|
|
p 0.256753 0.460882
|
|
p 0.511669 0.309078
|
|
p 1.019678 -0.040260
|
|
p 2.032062 -0.202851
|
|
p 4.049587 0.067000
|
|
p 8.070204 -0.008468
|
|
p 16.082675 0.000710
|
|
1
|
|
p 0.404825 1.000000
|
|
1
|
|
d 0.299432 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Xe','Element Symbol: Xe
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -15.276046
|
|
CCSD(T)-Energy: -15.445559
|
|
9
|
|
s 0.102640 0.191464
|
|
s 0.213839 0.622770
|
|
s 0.445507 0.534309
|
|
s 0.928158 -0.198001
|
|
s 1.933703 -0.566409
|
|
s 4.028632 0.286498
|
|
s 8.393159 -0.056363
|
|
s 17.486112 0.008649
|
|
s 36.430159 -0.001133
|
|
1
|
|
s 0.141271 1.000000
|
|
1
|
|
s 0.525354 1.000000
|
|
9
|
|
p 0.064650 0.098971
|
|
p 0.128837 0.311502
|
|
p 0.256753 0.460882
|
|
p 0.511669 0.309078
|
|
p 1.019678 -0.040260
|
|
p 2.032062 -0.202851
|
|
p 4.049587 0.067000
|
|
p 8.070204 -0.008468
|
|
p 16.082675 0.000710
|
|
1
|
|
p 0.129211 1.000000
|
|
1
|
|
p 0.655418 1.000000
|
|
1
|
|
d 0.226214 1.000000
|
|
1
|
|
d 0.397375 1.000000
|
|
1
|
|
f 0.496836 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Cs','Element Symbol: Cs
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.127674
|
|
CCSD(T)-Energy: -0.127674
|
|
9
|
|
s 0.011442 0.303329
|
|
s 0.025922 0.824883
|
|
s 0.058728 0.058011
|
|
s 0.133054 -0.209752
|
|
s 0.301446 -0.290149
|
|
s 0.682952 0.194247
|
|
s 1.547285 -0.052400
|
|
s 3.505507 0.010597
|
|
s 7.942027 -0.001633
|
|
1
|
|
s 0.031425 1.000000
|
|
9
|
|
p 0.008763 0.107173
|
|
p 0.019961 0.250585
|
|
p 0.045467 -0.348843
|
|
p 0.103563 0.160806
|
|
p 0.235895 -0.011956
|
|
p 0.537318 -0.001447
|
|
p 1.223896 -0.000973
|
|
p 2.787774 0.000658
|
|
p 6.349954 -0.000179
|
|
1
|
|
p 0.187114 1.000000
|
|
1
|
|
d 0.105800 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cs','Element Symbol: Cs
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.127674
|
|
CCSD(T)-Energy: -0.127674
|
|
9
|
|
s 0.011442 0.303329
|
|
s 0.025922 0.824883
|
|
s 0.058728 0.058011
|
|
s 0.133054 -0.209752
|
|
s 0.301446 -0.290149
|
|
s 0.682952 0.194247
|
|
s 1.547285 -0.052400
|
|
s 3.505507 0.010597
|
|
s 7.942027 -0.001633
|
|
1
|
|
s 0.030554 1.000000
|
|
1
|
|
s 0.113847 1.000000
|
|
9
|
|
p 0.008763 0.107173
|
|
p 0.019961 0.250585
|
|
p 0.045467 -0.348843
|
|
p 0.103563 0.160806
|
|
p 0.235895 -0.011956
|
|
p 0.537318 -0.001447
|
|
p 1.223896 -0.000973
|
|
p 2.787774 0.000658
|
|
p 6.349954 -0.000179
|
|
1
|
|
p 0.014390 1.000000
|
|
1
|
|
p 0.116111 1.000000
|
|
1
|
|
d 0.055589 1.000000
|
|
1
|
|
d 0.241832 1.000000
|
|
1
|
|
f 0.180414 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ba','Element Symbol: Ba
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.610170
|
|
CCSD(T)-Energy: -1.675304
|
|
9
|
|
s 0.026951 0.124528
|
|
s 0.061991 0.149294
|
|
s 0.142589 0.000545
|
|
s 0.327978 -0.296677
|
|
s 0.754402 0.159361
|
|
s 1.735248 -0.038868
|
|
s 3.991352 0.007982
|
|
s 9.180759 -0.001801
|
|
s 21.117236 0.000323
|
|
1
|
|
s 0.074407 1.000000
|
|
9
|
|
p 0.004072 0.001465
|
|
p 0.009364 -0.008152
|
|
p 0.021535 0.082879
|
|
p 0.049525 0.134238
|
|
p 0.113895 0.044910
|
|
p 0.261930 -0.204506
|
|
p 0.602371 0.071512
|
|
p 1.385297 -0.012600
|
|
p 3.185823 0.001672
|
|
1
|
|
p 0.082723 1.000000
|
|
1
|
|
d 0.290433 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ba','Element Symbol: Ba
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.614237
|
|
CCSD(T)-Energy: -1.682836
|
|
9
|
|
s 0.026951 0.124528
|
|
s 0.061991 0.149294
|
|
s 0.142589 0.000545
|
|
s 0.327978 -0.296677
|
|
s 0.754402 0.159361
|
|
s 1.735248 -0.038868
|
|
s 3.991352 0.007982
|
|
s 9.180759 -0.001801
|
|
s 21.117236 0.000323
|
|
1
|
|
s 0.046036 1.000000
|
|
1
|
|
s 0.358001 1.000000
|
|
9
|
|
p 0.004072 0.001465
|
|
p 0.009364 -0.008152
|
|
p 0.021535 0.082879
|
|
p 0.049525 0.134238
|
|
p 0.113895 0.044910
|
|
p 0.261930 -0.204506
|
|
p 0.602371 0.071512
|
|
p 1.385297 -0.012600
|
|
p 3.185823 0.001672
|
|
1
|
|
p 0.179177 1.000000
|
|
1
|
|
p 0.108351 1.000000
|
|
1
|
|
d 0.083501 1.000000
|
|
1
|
|
d 0.336189 1.000000
|
|
1
|
|
f 0.166563 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Tl','Element Symbol: Tl
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.885092
|
|
CCSD(T)-Energy: -1.914322
|
|
9
|
|
s 0.062145 0.342000
|
|
s 0.123848 0.545081
|
|
s 0.246813 0.349532
|
|
s 0.491866 0.191962
|
|
s 0.980226 -1.133349
|
|
s 1.953465 0.667322
|
|
s 3.893007 -0.183402
|
|
s 7.758267 0.036089
|
|
s 15.461238 -0.005048
|
|
1
|
|
s 0.093384 1.000000
|
|
9
|
|
p 0.026802 0.849514
|
|
p 0.054580 -0.193930
|
|
p 0.111148 0.480000
|
|
p 0.226344 -0.014563
|
|
p 0.460933 0.099645
|
|
p 0.938656 -0.202294
|
|
p 1.911505 0.080577
|
|
p 3.892639 -0.016631
|
|
p 7.927075 0.002321
|
|
1
|
|
p 0.022400 1.000000
|
|
1
|
|
d 0.118701 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Tl','Element Symbol: Tl
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.882960
|
|
CCSD(T)-Energy: -1.920596
|
|
9
|
|
s 0.062145 0.342000
|
|
s 0.123848 0.545081
|
|
s 0.246813 0.349532
|
|
s 0.491866 0.191962
|
|
s 0.980226 -1.133349
|
|
s 1.953465 0.667322
|
|
s 3.893007 -0.183402
|
|
s 7.758267 0.036089
|
|
s 15.461238 -0.005048
|
|
1
|
|
s 0.068675 1.000000
|
|
1
|
|
s 0.224321 1.000000
|
|
9
|
|
p 0.026802 0.849514
|
|
p 0.054580 -0.193930
|
|
p 0.111148 0.480000
|
|
p 0.226344 -0.014563
|
|
p 0.460933 0.099645
|
|
p 0.938656 -0.202294
|
|
p 1.911505 0.080577
|
|
p 3.892639 -0.016631
|
|
p 7.927075 0.002321
|
|
1
|
|
p 0.028046 1.000000
|
|
1
|
|
p 0.141424 1.000000
|
|
1
|
|
d 0.149051 1.000000
|
|
1
|
|
d 0.594749 1.000000
|
|
1
|
|
f 0.231618 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Pb','Element Symbol: Pb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.307080
|
|
CCSD(T)-Energy: -3.347796
|
|
9
|
|
s 0.073981 0.324264
|
|
s 0.147087 0.571155
|
|
s 0.292431 0.374051
|
|
s 0.581400 0.124749
|
|
s 1.155914 -1.112721
|
|
s 2.298139 0.681231
|
|
s 4.569061 -0.191716
|
|
s 9.084013 0.037806
|
|
s 18.060446 -0.005225
|
|
1
|
|
s 0.027053 1.000000
|
|
9
|
|
p 0.036515 0.171402
|
|
p 0.072248 0.355473
|
|
p 0.142946 0.438265
|
|
p 0.282828 0.182315
|
|
p 0.559594 0.038526
|
|
p 1.107191 -0.295227
|
|
p 2.190647 0.129708
|
|
p 4.334333 -0.025877
|
|
p 8.575748 0.003106
|
|
1
|
|
p 0.050333 1.000000
|
|
1
|
|
d 0.143903 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Pb','Element Symbol: Pb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.307077
|
|
CCSD(T)-Energy: -3.359866
|
|
9
|
|
s 0.073981 0.324264
|
|
s 0.147087 0.571155
|
|
s 0.292431 0.374051
|
|
s 0.581400 0.124749
|
|
s 1.155914 -1.112721
|
|
s 2.298139 0.681231
|
|
s 4.569061 -0.191716
|
|
s 9.084013 0.037806
|
|
s 18.060446 -0.005225
|
|
1
|
|
s 0.093738 1.000000
|
|
1
|
|
s 0.216294 1.000000
|
|
9
|
|
p 0.036515 0.171402
|
|
p 0.072248 0.355473
|
|
p 0.142946 0.438265
|
|
p 0.282828 0.182315
|
|
p 0.559594 0.038526
|
|
p 1.107191 -0.295227
|
|
p 2.190647 0.129708
|
|
p 4.334333 -0.025877
|
|
p 8.575748 0.003106
|
|
1
|
|
p 0.364049 1.000000
|
|
1
|
|
p 0.064386 1.000000
|
|
1
|
|
d 0.172323 1.000000
|
|
1
|
|
d 0.607293 1.000000
|
|
1
|
|
f 0.238404 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Bi','Element Symbol: Bi
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.265446
|
|
CCSD(T)-Energy: -5.312492
|
|
9
|
|
s 0.082248 0.282386
|
|
s 0.164490 0.593494
|
|
s 0.328968 0.424216
|
|
s 0.657912 0.038472
|
|
s 1.315777 -0.999227
|
|
s 2.631462 0.598472
|
|
s 5.262739 -0.160394
|
|
s 10.525107 0.030465
|
|
s 21.049473 -0.004168
|
|
1
|
|
s 0.033232 1.000000
|
|
9
|
|
p 0.044793 0.143664
|
|
p 0.087289 0.347153
|
|
p 0.170104 0.460130
|
|
p 0.331490 0.210922
|
|
p 0.645988 0.005175
|
|
p 1.258866 -0.293261
|
|
p 2.453207 0.131047
|
|
p 4.780671 -0.025394
|
|
p 9.316301 0.002893
|
|
1
|
|
p 0.061071 1.000000
|
|
1
|
|
d 0.168534 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Bi','Element Symbol: Bi
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.265442
|
|
CCSD(T)-Energy: -5.331111
|
|
9
|
|
s 0.082248 0.282386
|
|
s 0.164490 0.593494
|
|
s 0.328968 0.424216
|
|
s 0.657912 0.038472
|
|
s 1.315777 -0.999227
|
|
s 2.631462 0.598472
|
|
s 5.262739 -0.160394
|
|
s 10.525107 0.030465
|
|
s 21.049473 -0.004168
|
|
1
|
|
s 0.106821 1.000000
|
|
1
|
|
s 0.302685 1.000000
|
|
9
|
|
p 0.044793 0.143664
|
|
p 0.087289 0.347153
|
|
p 0.170104 0.460130
|
|
p 0.331490 0.210922
|
|
p 0.645988 0.005175
|
|
p 1.258866 -0.293261
|
|
p 2.453207 0.131047
|
|
p 4.780671 -0.025394
|
|
p 9.316301 0.002893
|
|
1
|
|
p 0.418167 1.000000
|
|
1
|
|
p 0.080749 1.000000
|
|
1
|
|
d 0.202607 1.000000
|
|
1
|
|
d 0.774412 1.000000
|
|
1
|
|
f 0.256449 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Po','Element Symbol: Po
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -7.719173
|
|
CCSD(T)-Energy: -7.776804
|
|
9
|
|
s 0.088283 0.231892
|
|
s 0.178248 0.604604
|
|
s 0.359891 0.486838
|
|
s 0.726636 -0.020877
|
|
s 1.467111 -0.915693
|
|
s 2.962164 0.530287
|
|
s 5.980742 -0.134624
|
|
s 12.075388 0.024651
|
|
s 24.380753 -0.003353
|
|
1
|
|
s 0.037768 1.000000
|
|
9
|
|
p 0.044924 0.081132
|
|
p 0.089086 0.312154
|
|
p 0.176659 0.485758
|
|
p 0.350319 0.289954
|
|
p 0.694690 -0.005099
|
|
p 1.377585 -0.290284
|
|
p 2.731780 0.120724
|
|
p 5.417177 -0.021788
|
|
p 10.742374 0.002411
|
|
1
|
|
p 0.062466 1.000000
|
|
1
|
|
d 0.180317 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Po','Element Symbol: Po
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -7.720131
|
|
CCSD(T)-Energy: -7.811554
|
|
9
|
|
s 0.088283 0.231892
|
|
s 0.178248 0.604604
|
|
s 0.359891 0.486838
|
|
s 0.726636 -0.020877
|
|
s 1.467111 -0.915693
|
|
s 2.962164 0.530287
|
|
s 5.980742 -0.134624
|
|
s 12.075388 0.024651
|
|
s 24.380753 -0.003353
|
|
1
|
|
s 0.121540 1.000000
|
|
1
|
|
s 0.294130 1.000000
|
|
9
|
|
p 0.044924 0.081132
|
|
p 0.089086 0.312154
|
|
p 0.176659 0.485758
|
|
p 0.350319 0.289954
|
|
p 0.694690 -0.005099
|
|
p 1.377585 -0.290284
|
|
p 2.731780 0.120724
|
|
p 5.417177 -0.021788
|
|
p 10.742374 0.002411
|
|
1
|
|
p 0.085474 1.000000
|
|
1
|
|
p 0.447719 1.000000
|
|
1
|
|
d 0.223321 1.000000
|
|
1
|
|
d 0.766801 1.000000
|
|
1
|
|
f 0.260178 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'At','Element Symbol: At
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -10.819016
|
|
CCSD(T)-Energy: -10.889430
|
|
9
|
|
s 0.100143 0.225290
|
|
s 0.199361 0.601541
|
|
s 0.396881 0.515609
|
|
s 0.790095 -0.010167
|
|
s 1.572891 -0.996102
|
|
s 3.131250 0.588717
|
|
s 6.233573 -0.152415
|
|
s 12.409558 0.028000
|
|
s 24.704472 -0.003759
|
|
1
|
|
s 0.042701 1.000000
|
|
9
|
|
p 0.053678 0.126224
|
|
p 0.104254 0.308300
|
|
p 0.202485 0.458455
|
|
p 0.393270 0.283998
|
|
p 0.763818 0.007241
|
|
p 1.483503 -0.319237
|
|
p 2.881292 0.136193
|
|
p 5.596107 -0.024849
|
|
p 10.868879 0.002680
|
|
1
|
|
p 0.074570 1.000000
|
|
1
|
|
d 0.204779 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'At','Element Symbol: At
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -10.820093
|
|
CCSD(T)-Energy: -10.936769
|
|
9
|
|
s 0.100143 0.225290
|
|
s 0.199361 0.601541
|
|
s 0.396881 0.515609
|
|
s 0.790095 -0.010167
|
|
s 1.572891 -0.996102
|
|
s 3.131250 0.588717
|
|
s 6.233573 -0.152415
|
|
s 12.409558 0.028000
|
|
s 24.704472 -0.003759
|
|
1
|
|
s 0.126317 1.000000
|
|
1
|
|
s 0.348625 1.000000
|
|
9
|
|
p 0.053678 0.126224
|
|
p 0.104254 0.308300
|
|
p 0.202485 0.458455
|
|
p 0.393270 0.283998
|
|
p 0.763818 0.007241
|
|
p 1.483503 -0.319237
|
|
p 2.881292 0.136193
|
|
p 5.596107 -0.024849
|
|
p 10.868879 0.002680
|
|
1
|
|
p 0.505772 1.000000
|
|
1
|
|
p 0.098494 1.000000
|
|
1
|
|
d 0.251072 1.000000
|
|
1
|
|
d 0.812390 1.000000
|
|
1
|
|
f 0.303469 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Rn','Element Symbol: Rn
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -14.624183
|
|
CCSD(T)-Energy: -14.692789
|
|
9
|
|
s 0.107979 0.206817
|
|
s 0.216651 0.608890
|
|
s 0.434692 0.544015
|
|
s 0.872173 -0.082252
|
|
s 1.749941 -0.878709
|
|
s 3.511108 0.506465
|
|
s 7.044740 -0.124315
|
|
s 14.134673 0.021988
|
|
s 28.360021 -0.002930
|
|
1
|
|
s 0.459987 1.000000
|
|
9
|
|
p 0.061896 0.115991
|
|
p 0.119480 0.305963
|
|
p 0.230636 0.465939
|
|
p 0.445207 0.298902
|
|
p 0.859401 -0.018422
|
|
p 1.658936 -0.304231
|
|
p 3.202311 0.129646
|
|
p 6.181551 -0.022935
|
|
p 11.932499 0.002383
|
|
1
|
|
p 0.365679 1.000000
|
|
1
|
|
d 0.226604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rn','Element Symbol: Rn
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -14.624183
|
|
CCSD(T)-Energy: -14.758992
|
|
9
|
|
s 0.107979 0.206817
|
|
s 0.216651 0.608890
|
|
s 0.434692 0.544015
|
|
s 0.872173 -0.082252
|
|
s 1.749941 -0.878709
|
|
s 3.511108 0.506465
|
|
s 7.044740 -0.124315
|
|
s 14.134673 0.021988
|
|
s 28.360021 -0.002930
|
|
1
|
|
s 0.139908 1.000000
|
|
1
|
|
s 0.407257 1.000000
|
|
9
|
|
p 0.061896 0.115991
|
|
p 0.119480 0.305963
|
|
p 0.230636 0.465939
|
|
p 0.445207 0.298902
|
|
p 0.859401 -0.018422
|
|
p 1.658936 -0.304231
|
|
p 3.202311 0.129646
|
|
p 6.181551 -0.022935
|
|
p 11.932499 0.002383
|
|
1
|
|
p 0.571486 1.000000
|
|
1
|
|
p 0.116353 1.000000
|
|
1
|
|
d 0.282444 1.000000
|
|
1
|
|
d 0.826899 1.000000
|
|
1
|
|
f 0.343560 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'H','Element Symbol: H
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.499045
|
|
CCSD(T)-Energy: -0.499045
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.170483 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'H','Element Symbol: H
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.499043
|
|
CCSD(T)-Energy: -0.499043
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.170654 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.495357 1.000000
|
|
1
|
|
d 0.955745 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'H','Element Symbol: H
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.499916
|
|
CCSD(T)-Energy: -0.499916
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.120599 1.000000
|
|
1
|
|
s 0.404783 1.000000
|
|
1
|
|
s 0.715129 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.774536 1.000000
|
|
1
|
|
p 0.263038 1.000000
|
|
1
|
|
d 2.315883 1.000000
|
|
1
|
|
d 0.636656 1.000000
|
|
1
|
|
f 1.130819 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'H','Element Symbol: H
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.499905
|
|
CCSD(T)-Energy: -0.499905
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.122344 1.000000
|
|
1
|
|
s 0.402892 1.000000
|
|
1
|
|
s 0.715047 1.000000
|
|
1
|
|
s 1.379838 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.784765 1.000000
|
|
1
|
|
p 0.173606 1.000000
|
|
1
|
|
p 0.513665 1.000000
|
|
1
|
|
d 2.917388 1.000000
|
|
1
|
|
d 0.466379 1.000000
|
|
1
|
|
d 1.132171 1.000000
|
|
1
|
|
f 1.649608 1.000000
|
|
1
|
|
f 0.793185 1.000000
|
|
1
|
|
g 1.606813 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'He','Element Symbol: He
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.878934
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.321750 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'He','Element Symbol: He
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.898728
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.667868 1.000000
|
|
1
|
|
s 0.224485 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 1.492028 1.000000
|
|
1
|
|
d 1.913792 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'He','Element Symbol: He
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.902207
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.937228 1.000000
|
|
1
|
|
s 1.223567 1.000000
|
|
1
|
|
s 0.229163 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 3.888767 1.000000
|
|
1
|
|
p 1.015492 1.000000
|
|
1
|
|
d 0.939402 1.000000
|
|
1
|
|
d 3.054371 1.000000
|
|
1
|
|
f 1.021427 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'He','Element Symbol: He
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.902789
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 1.324312 1.000000
|
|
1
|
|
s 0.876976 1.000000
|
|
1
|
|
s 0.294075 1.000000
|
|
1
|
|
s 0.116506 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 6.741009 1.000000
|
|
1
|
|
p 2.647340 1.000000
|
|
1
|
|
p 0.893850 1.000000
|
|
1
|
|
d 1.842278 1.000000
|
|
1
|
|
d 2.175208 1.000000
|
|
1
|
|
d 4.285515 1.000000
|
|
1
|
|
f 0.749734 1.000000
|
|
1
|
|
f 1.632074 1.000000
|
|
1
|
|
g 0.623669 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Li','Element Symbol: Li
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.195611
|
|
CCSD(T)-Energy: -0.195611
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.103721 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.070391 1.000000
|
|
1
|
|
d 0.110720 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Li','Element Symbol: Li
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.196093
|
|
CCSD(T)-Energy: -0.196093
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.026170 1.000000
|
|
1
|
|
s 0.132259 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.052959 1.000000
|
|
1
|
|
p 0.110075 1.000000
|
|
1
|
|
d 0.067795 1.000000
|
|
1
|
|
d 0.177140 1.000000
|
|
1
|
|
f 0.180758 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Li','Element Symbol: Li
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.196307
|
|
CCSD(T)-Energy: -0.196307
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.024834 1.000000
|
|
1
|
|
s 0.109770 1.000000
|
|
1
|
|
s 0.519693 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.070662 1.000000
|
|
1
|
|
p 0.115823 1.000000
|
|
1
|
|
p 0.207505 1.000000
|
|
1
|
|
d 0.029817 1.000000
|
|
1
|
|
d 0.089353 1.000000
|
|
1
|
|
d 0.214990 1.000000
|
|
1
|
|
f 0.099930 1.000000
|
|
1
|
|
f 0.240323 1.000000
|
|
1
|
|
g 0.199570 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Li','Element Symbol: Li
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.196315
|
|
CCSD(T)-Energy: -0.196315
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.025010 1.000000
|
|
1
|
|
s 0.104917 1.000000
|
|
1
|
|
s 0.670681 1.000000
|
|
1
|
|
s 1.004881 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.081041 1.000000
|
|
1
|
|
p 0.138470 1.000000
|
|
1
|
|
p 0.404355 1.000000
|
|
1
|
|
p 0.806184 1.000000
|
|
1
|
|
d 0.065574 1.000000
|
|
1
|
|
d 0.835758 1.000000
|
|
1
|
|
d 0.161784 1.000000
|
|
1
|
|
d 0.986350 1.000000
|
|
1
|
|
f 0.152988 1.000000
|
|
1
|
|
f 0.420698 1.000000
|
|
1
|
|
f 0.856748 1.000000
|
|
1
|
|
g 0.254479 1.000000
|
|
1
|
|
g 0.457496 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Be','Element Symbol: Be
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.956838
|
|
CCSD(T)-Energy: -1.000525
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.239392 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.222969 1.000000
|
|
1
|
|
d 0.217340 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Be','Element Symbol: Be
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.961729
|
|
CCSD(T)-Energy: -1.008436
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.060913 1.000000
|
|
1
|
|
s 0.357735 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.728274 1.000000
|
|
1
|
|
p 0.165173 1.000000
|
|
1
|
|
d 0.113241 1.000000
|
|
1
|
|
d 0.305198 1.000000
|
|
1
|
|
f 0.272841 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Be','Element Symbol: Be
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.961844
|
|
CCSD(T)-Energy: -1.009630
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.012287 1.000000
|
|
1
|
|
s 0.175341 1.000000
|
|
1
|
|
s 1.244398 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.317061 1.000000
|
|
1
|
|
p 1.585739 1.000000
|
|
1
|
|
p 0.108346 1.000000
|
|
1
|
|
d 0.125228 1.000000
|
|
1
|
|
d 0.801065 1.000000
|
|
1
|
|
d 0.301656 1.000000
|
|
1
|
|
f 0.153439 1.000000
|
|
1
|
|
f 0.377536 1.000000
|
|
1
|
|
g 0.338801 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Be','Element Symbol: Be
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.961942
|
|
CCSD(T)-Energy: -1.009970
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.012778 1.000000
|
|
1
|
|
s 0.108807 1.000000
|
|
1
|
|
s 0.216157 1.000000
|
|
1
|
|
s 1.207279 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.072561 1.000000
|
|
1
|
|
p 0.501715 1.000000
|
|
1
|
|
p 0.184471 1.000000
|
|
1
|
|
p 2.128672 1.000000
|
|
1
|
|
d 0.090175 1.000000
|
|
1
|
|
d 0.743653 1.000000
|
|
1
|
|
d 0.238494 1.000000
|
|
1
|
|
d 0.933001 1.000000
|
|
1
|
|
f 0.129140 1.000000
|
|
1
|
|
f 0.299150 1.000000
|
|
1
|
|
f 0.739023 1.000000
|
|
1
|
|
g 0.316080 1.000000
|
|
1
|
|
g 0.863442 1.000000
|
|
1
|
|
h 0.409080 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'B','Element Symbol: B
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -2.543713
|
|
CCSD(T)-Energy: -2.608984
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.082513 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.086803 1.000000
|
|
1
|
|
d 0.349879 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'B','Element Symbol: B
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -2.543736
|
|
CCSD(T)-Energy: -2.617159
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.626026 1.000000
|
|
1
|
|
s 0.092094 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.082056 1.000000
|
|
1
|
|
p 0.235016 1.000000
|
|
1
|
|
d 0.207316 1.000000
|
|
1
|
|
d 0.699153 1.000000
|
|
1
|
|
f 0.478872 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'B','Element Symbol: B
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -2.543755
|
|
CCSD(T)-Energy: -2.618972
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.082968 1.000000
|
|
1
|
|
s 0.305133 1.000000
|
|
1
|
|
s 0.422217 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.066445 1.000000
|
|
1
|
|
p 0.196614 1.000000
|
|
1
|
|
p 0.447031 1.000000
|
|
1
|
|
d 0.149100 1.000000
|
|
1
|
|
d 0.410733 1.000000
|
|
1
|
|
d 1.142614 1.000000
|
|
1
|
|
f 0.315902 1.000000
|
|
1
|
|
f 0.870011 1.000000
|
|
1
|
|
g 0.710746 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'B','Element Symbol: B
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -2.543756
|
|
CCSD(T)-Energy: -2.619409
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.070664 1.000000
|
|
1
|
|
s 0.170896 1.000000
|
|
1
|
|
s 0.375720 1.000000
|
|
1
|
|
s 0.614105 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.057917 1.000000
|
|
1
|
|
p 0.143772 1.000000
|
|
1
|
|
p 0.436327 1.000000
|
|
1
|
|
p 0.566611 1.000000
|
|
1
|
|
d 0.134838 1.000000
|
|
1
|
|
d 0.380163 1.000000
|
|
1
|
|
d 0.808233 1.000000
|
|
1
|
|
d 1.022256 1.000000
|
|
1
|
|
f 0.272717 1.000000
|
|
1
|
|
f 0.799174 1.000000
|
|
1
|
|
f 1.002171 1.000000
|
|
1
|
|
g 0.486131 1.000000
|
|
1
|
|
g 0.824366 1.000000
|
|
1
|
|
h 0.632779 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'C','Element Symbol: C
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.328990
|
|
CCSD(T)-Energy: -5.409230
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.127852 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.149161 1.000000
|
|
1
|
|
d 0.561161 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'C','Element Symbol: C
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.329011
|
|
CCSD(T)-Energy: -5.427351
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.921552 1.000000
|
|
1
|
|
s 0.132800 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.126772 1.000000
|
|
1
|
|
p 0.376742 1.000000
|
|
1
|
|
d 0.329486 1.000000
|
|
1
|
|
d 1.141611 1.000000
|
|
1
|
|
f 0.773485 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'C','Element Symbol: C
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -5.329029
|
|
CCSD(T)-Energy: -5.431486
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.109576 1.000000
|
|
1
|
|
s 0.846879 1.000000
|
|
1
|
|
s 0.269659 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.105389 1.000000
|
|
1
|
|
p 0.313254 1.000000
|
|
1
|
|
p 0.804681 1.000000
|
|
1
|
|
d 0.240171 1.000000
|
|
1
|
|
d 0.684884 1.000000
|
|
1
|
|
d 2.013760 1.000000
|
|
1
|
|
f 0.457302 1.000000
|
|
1
|
|
f 1.324930 1.000000
|
|
1
|
|
g 1.034180 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'C','Element Symbol: C
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -5.329030
|
|
CCSD(T)-Energy: -5.432494
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.098302 1.000000
|
|
1
|
|
s 0.232034 1.000000
|
|
1
|
|
s 0.744448 1.000000
|
|
1
|
|
s 1.009914 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.084047 1.000000
|
|
1
|
|
p 0.216618 1.000000
|
|
1
|
|
p 0.576869 1.000000
|
|
1
|
|
p 1.006252 1.000000
|
|
1
|
|
d 0.206619 1.000000
|
|
1
|
|
d 0.606933 1.000000
|
|
1
|
|
d 1.001526 1.000000
|
|
1
|
|
d 1.504882 1.000000
|
|
1
|
|
f 0.400573 1.000000
|
|
1
|
|
f 1.099564 1.000000
|
|
1
|
|
f 1.501091 1.000000
|
|
1
|
|
g 0.797648 1.000000
|
|
1
|
|
g 1.401343 1.000000
|
|
1
|
|
h 1.001703 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'N','Element Symbol: N
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.760290
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.175123 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.223042 1.000000
|
|
1
|
|
d 0.832058 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'N','Element Symbol: N
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.790402
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 1.202183 1.000000
|
|
1
|
|
s 0.163243 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.170104 1.000000
|
|
1
|
|
p 0.517547 1.000000
|
|
1
|
|
d 0.483567 1.000000
|
|
1
|
|
d 1.712416 1.000000
|
|
1
|
|
f 1.093097 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'N','Element Symbol: N
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.797800
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.135764 1.000000
|
|
1
|
|
s 0.310826 1.000000
|
|
1
|
|
s 1.625001 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.140736 1.000000
|
|
1
|
|
p 0.413103 1.000000
|
|
1
|
|
p 1.020750 1.000000
|
|
1
|
|
d 0.346233 1.000000
|
|
1
|
|
d 1.009895 1.000000
|
|
1
|
|
d 3.028459 1.000000
|
|
1
|
|
f 0.691129 1.000000
|
|
1
|
|
f 2.024747 1.000000
|
|
1
|
|
g 1.357512 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'N','Element Symbol: N
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.799731
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.115320 1.000000
|
|
1
|
|
s 0.286632 1.000000
|
|
1
|
|
s 0.702011 1.000000
|
|
1
|
|
s 1.532221 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.120601 1.000000
|
|
1
|
|
p 0.322697 1.000000
|
|
1
|
|
p 0.978538 1.000000
|
|
1
|
|
p 1.272759 1.000000
|
|
1
|
|
d 0.305579 1.000000
|
|
1
|
|
d 0.891436 1.000000
|
|
1
|
|
d 1.542532 1.000000
|
|
1
|
|
d 2.798122 1.000000
|
|
1
|
|
f 0.587676 1.000000
|
|
1
|
|
f 1.592967 1.000000
|
|
1
|
|
f 2.443045 1.000000
|
|
1
|
|
g 1.038637 1.000000
|
|
1
|
|
g 2.842018 1.000000
|
|
1
|
|
h 2.272542 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'O','Element Symbol: O
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -15.705942
|
|
CCSD(T)-Energy: -15.829790
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.258551 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.267865 1.000000
|
|
1
|
|
d 1.232753 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'O','Element Symbol: O
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -15.708001
|
|
CCSD(T)-Energy: -15.882045
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 1.686633 1.000000
|
|
1
|
|
s 0.237997 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.184696 1.000000
|
|
1
|
|
p 0.600621 1.000000
|
|
1
|
|
d 0.669340 1.000000
|
|
1
|
|
d 2.404278 1.000000
|
|
1
|
|
f 1.423104 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'O','Element Symbol: O
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -15.708382
|
|
CCSD(T)-Energy: -15.897021
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.224380 1.000000
|
|
1
|
|
s 0.843157 1.000000
|
|
1
|
|
s 1.351771 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.148562 1.000000
|
|
1
|
|
p 0.452364 1.000000
|
|
1
|
|
p 1.106737 1.000000
|
|
1
|
|
d 0.455711 1.000000
|
|
1
|
|
d 1.344331 1.000000
|
|
1
|
|
d 4.008867 1.000000
|
|
1
|
|
f 0.876289 1.000000
|
|
1
|
|
f 2.763115 1.000000
|
|
1
|
|
g 1.759081 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'O','Element Symbol: O
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -15.708447
|
|
CCSD(T)-Energy: -15.901660
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.160664 1.000000
|
|
1
|
|
s 0.384526 1.000000
|
|
1
|
|
s 0.935157 1.000000
|
|
1
|
|
s 1.937532 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.130580 1.000000
|
|
1
|
|
p 0.372674 1.000000
|
|
1
|
|
p 1.178227 1.000000
|
|
1
|
|
p 1.589967 1.000000
|
|
1
|
|
d 0.401152 1.000000
|
|
1
|
|
d 1.174596 1.000000
|
|
1
|
|
d 2.823972 1.000000
|
|
1
|
|
d 4.292433 1.000000
|
|
1
|
|
f 0.708666 1.000000
|
|
1
|
|
f 2.006788 1.000000
|
|
1
|
|
f 3.223721 1.000000
|
|
1
|
|
g 1.207657 1.000000
|
|
1
|
|
g 3.584495 1.000000
|
|
1
|
|
h 2.615818 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'F','Element Symbol: F
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -23.937019
|
|
CCSD(T)-Energy: -24.092506
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.344569 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.364831 1.000000
|
|
1
|
|
d 1.722479 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'F','Element Symbol: F
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -23.938224
|
|
CCSD(T)-Energy: -24.163204
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 2.289795 1.000000
|
|
1
|
|
s 0.327712 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.243660 1.000000
|
|
1
|
|
p 0.804181 1.000000
|
|
1
|
|
d 0.900763 1.000000
|
|
1
|
|
d 3.297425 1.000000
|
|
1
|
|
f 1.859274 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'F','Element Symbol: F
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -23.938443
|
|
CCSD(T)-Energy: -24.185741
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.294345 1.000000
|
|
1
|
|
s 1.048012 1.000000
|
|
1
|
|
s 1.705653 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.205805 1.000000
|
|
1
|
|
p 0.647240 1.000000
|
|
1
|
|
p 1.650688 1.000000
|
|
1
|
|
d 0.587354 1.000000
|
|
1
|
|
d 1.724392 1.000000
|
|
1
|
|
d 4.998085 1.000000
|
|
1
|
|
f 1.178147 1.000000
|
|
1
|
|
f 3.694285 1.000000
|
|
1
|
|
g 2.406583 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'F','Element Symbol: F
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -23.938492
|
|
CCSD(T)-Energy: -24.192900
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.191146 1.000000
|
|
1
|
|
s 0.459697 1.000000
|
|
1
|
|
s 1.250265 1.000000
|
|
1
|
|
s 2.542428 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.170574 1.000000
|
|
1
|
|
p 0.489019 1.000000
|
|
1
|
|
p 1.505085 1.000000
|
|
1
|
|
p 2.018698 1.000000
|
|
1
|
|
d 0.517711 1.000000
|
|
1
|
|
d 1.523306 1.000000
|
|
1
|
|
d 3.901897 1.000000
|
|
1
|
|
d 5.603581 1.000000
|
|
1
|
|
f 0.981494 1.000000
|
|
1
|
|
f 2.950321 1.000000
|
|
1
|
|
f 4.297889 1.000000
|
|
1
|
|
g 1.638933 1.000000
|
|
1
|
|
g 4.619953 1.000000
|
|
1
|
|
h 2.963127 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ne','Element Symbol: Ne
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -34.900305
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.455383 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.472224 1.000000
|
|
1
|
|
d 2.371533 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ne','Element Symbol: Ne
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -34.976232
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.317767 1.000000
|
|
1
|
|
s 0.534557 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.294665 1.000000
|
|
1
|
|
p 0.962126 1.000000
|
|
1
|
|
d 1.134063 1.000000
|
|
1
|
|
d 4.161437 1.000000
|
|
1
|
|
f 2.556751 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ne','Element Symbol: Ne
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -35.017566
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.399186 1.000000
|
|
1
|
|
s 1.658402 1.000000
|
|
1
|
|
s 2.261159 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.245215 1.000000
|
|
1
|
|
p 0.757342 1.000000
|
|
1
|
|
p 1.938376 1.000000
|
|
1
|
|
d 0.738131 1.000000
|
|
1
|
|
d 2.188751 1.000000
|
|
1
|
|
d 6.170224 1.000000
|
|
1
|
|
f 1.589986 1.000000
|
|
1
|
|
f 4.849402 1.000000
|
|
1
|
|
g 3.228793 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ne','Element Symbol: Ne
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -35.027534
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.318678 1.000000
|
|
1
|
|
s 0.830178 1.000000
|
|
1
|
|
s 1.591904 1.000000
|
|
1
|
|
s 2.744999 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.218226 1.000000
|
|
1
|
|
p 0.636921 1.000000
|
|
1
|
|
p 1.888191 1.000000
|
|
1
|
|
p 3.020108 1.000000
|
|
1
|
|
d 0.654924 1.000000
|
|
1
|
|
d 1.931502 1.000000
|
|
1
|
|
d 5.027566 1.000000
|
|
1
|
|
d 6.989700 1.000000
|
|
1
|
|
f 1.314297 1.000000
|
|
1
|
|
f 4.065928 1.000000
|
|
1
|
|
f 5.587487 1.000000
|
|
1
|
|
g 2.070925 1.000000
|
|
1
|
|
g 6.073107 1.000000
|
|
1
|
|
h 3.743118 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Na','Element Symbol: Na
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.174227
|
|
CCSD(T)-Energy: -0.174227
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.865135 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.106025 1.000000
|
|
1
|
|
d 0.050790 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Na','Element Symbol: Na
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.181799
|
|
CCSD(T)-Energy: -0.181799
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.067854 1.000000
|
|
1
|
|
s 0.550451 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.089406 1.000000
|
|
1
|
|
p 0.619273 1.000000
|
|
1
|
|
d 0.086920 1.000000
|
|
1
|
|
d 0.693014 1.000000
|
|
1
|
|
f 0.132402 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Na','Element Symbol: Na
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.181980
|
|
CCSD(T)-Energy: -0.181980
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.064915 1.000000
|
|
1
|
|
s 1.134458 1.000000
|
|
1
|
|
s 0.771046 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.059662 1.000000
|
|
1
|
|
p 0.096714 1.000000
|
|
1
|
|
p 0.552976 1.000000
|
|
1
|
|
d 0.046917 1.000000
|
|
1
|
|
d 0.813868 1.000000
|
|
1
|
|
d 0.127780 1.000000
|
|
1
|
|
f 0.129992 1.000000
|
|
1
|
|
f 0.626429 1.000000
|
|
1
|
|
g 0.588778 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Na','Element Symbol: Na
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.182034
|
|
CCSD(T)-Energy: -0.182034
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.063999 1.000000
|
|
1
|
|
s 0.414207 1.000000
|
|
1
|
|
s 0.848058 1.000000
|
|
1
|
|
s 1.097178 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.062027 1.000000
|
|
1
|
|
p 0.098643 1.000000
|
|
1
|
|
p 0.404379 1.000000
|
|
1
|
|
p 0.845826 1.000000
|
|
1
|
|
d 0.058125 1.000000
|
|
1
|
|
d 0.824577 1.000000
|
|
1
|
|
d 0.131674 1.000000
|
|
1
|
|
d 0.979694 1.000000
|
|
1
|
|
f 0.112793 1.000000
|
|
1
|
|
f 0.429471 1.000000
|
|
1
|
|
f 0.848460 1.000000
|
|
1
|
|
g 0.285680 1.000000
|
|
1
|
|
g 0.467702 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Mg','Element Symbol: Mg
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.784324
|
|
CCSD(T)-Energy: -0.816857
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.162370 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.121683 1.000000
|
|
1
|
|
d 0.135526 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Mg','Element Symbol: Mg
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.784579
|
|
CCSD(T)-Energy: -0.819095
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.153453 1.000000
|
|
1
|
|
s 0.673960 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.126917 1.000000
|
|
1
|
|
p 1.118965 1.000000
|
|
1
|
|
d 0.095734 1.000000
|
|
1
|
|
d 0.274572 1.000000
|
|
1
|
|
f 0.148519 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Mg','Element Symbol: Mg
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.784736
|
|
CCSD(T)-Energy: -0.819621
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.023378 1.000000
|
|
1
|
|
s 0.188141 1.000000
|
|
1
|
|
s 0.616205 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.089167 1.000000
|
|
1
|
|
p 0.209210 1.000000
|
|
1
|
|
p 0.846859 1.000000
|
|
1
|
|
d 0.095526 1.000000
|
|
1
|
|
d 0.734089 1.000000
|
|
1
|
|
d 0.233222 1.000000
|
|
1
|
|
f 0.127025 1.000000
|
|
1
|
|
f 0.304907 1.000000
|
|
1
|
|
g 0.192272 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Mg','Element Symbol: Mg
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.784736
|
|
CCSD(T)-Energy: -0.819696
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.023503 1.000000
|
|
1
|
|
s 0.061201 1.000000
|
|
1
|
|
s 0.764885 1.000000
|
|
1
|
|
s 1.054291 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.082386 1.000000
|
|
1
|
|
p 0.177931 1.000000
|
|
1
|
|
p 0.385451 1.000000
|
|
1
|
|
p 0.833239 1.000000
|
|
1
|
|
d 0.102058 1.000000
|
|
1
|
|
d 0.815528 1.000000
|
|
1
|
|
d 0.222855 1.000000
|
|
1
|
|
d 0.973775 1.000000
|
|
1
|
|
f 0.141691 1.000000
|
|
1
|
|
f 0.425441 1.000000
|
|
1
|
|
f 0.847636 1.000000
|
|
1
|
|
g 0.171110 1.000000
|
|
1
|
|
g 0.438459 1.000000
|
|
1
|
|
h 0.360937 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Al','Element Symbol: Al
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.878786
|
|
CCSD(T)-Energy: -1.929382
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.044024 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.206631 1.000000
|
|
1
|
|
d 0.193079 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Al','Element Symbol: Al
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.878829
|
|
CCSD(T)-Energy: -1.936503
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.064303 1.000000
|
|
1
|
|
s 0.371009 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.035607 1.000000
|
|
1
|
|
p 0.090801 1.000000
|
|
1
|
|
d 0.115540 1.000000
|
|
1
|
|
d 0.359082 1.000000
|
|
1
|
|
f 0.254838 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Al','Element Symbol: Al
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -1.878847
|
|
CCSD(T)-Energy: -1.937937
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.058688 1.000000
|
|
1
|
|
s 0.150215 1.000000
|
|
1
|
|
s 0.324193 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.034866 1.000000
|
|
1
|
|
p 0.403929 1.000000
|
|
1
|
|
p 0.084117 1.000000
|
|
1
|
|
d 0.092392 1.000000
|
|
1
|
|
d 0.245212 1.000000
|
|
1
|
|
d 0.726318 1.000000
|
|
1
|
|
f 0.160909 1.000000
|
|
1
|
|
f 0.409285 1.000000
|
|
1
|
|
g 0.352027 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Al','Element Symbol: Al
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -1.878849
|
|
CCSD(T)-Energy: -1.938298
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.056415 1.000000
|
|
1
|
|
s 0.155063 1.000000
|
|
1
|
|
s 0.332041 1.000000
|
|
1
|
|
s 0.725343 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.033949 1.000000
|
|
1
|
|
p 0.083154 1.000000
|
|
1
|
|
p 0.251360 1.000000
|
|
1
|
|
p 0.314422 1.000000
|
|
1
|
|
d 0.088652 1.000000
|
|
1
|
|
d 0.241216 1.000000
|
|
1
|
|
d 0.575129 1.000000
|
|
1
|
|
d 0.989127 1.000000
|
|
1
|
|
f 0.148598 1.000000
|
|
1
|
|
f 0.374850 1.000000
|
|
1
|
|
f 0.781006 1.000000
|
|
1
|
|
g 0.259548 1.000000
|
|
1
|
|
g 0.561381 1.000000
|
|
1
|
|
h 0.328731 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Si','Element Symbol: Si
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.678618
|
|
CCSD(T)-Energy: -3.747344
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.059803 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.081570 1.000000
|
|
1
|
|
d 0.283626 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Si','Element Symbol: Si
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.678653
|
|
CCSD(T)-Energy: -3.762543
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.090113 1.000000
|
|
1
|
|
s 0.507467 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.056148 1.000000
|
|
1
|
|
p 0.146758 1.000000
|
|
1
|
|
d 0.170395 1.000000
|
|
1
|
|
d 0.539756 1.000000
|
|
1
|
|
f 0.352999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Si','Element Symbol: Si
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -3.678670
|
|
CCSD(T)-Energy: -3.765849
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.079900 1.000000
|
|
1
|
|
s 0.206024 1.000000
|
|
1
|
|
s 0.435017 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.054575 1.000000
|
|
1
|
|
p 0.599112 1.000000
|
|
1
|
|
p 0.134681 1.000000
|
|
1
|
|
d 0.133118 1.000000
|
|
1
|
|
d 0.350967 1.000000
|
|
1
|
|
d 1.063961 1.000000
|
|
1
|
|
f 0.211319 1.000000
|
|
1
|
|
f 0.535932 1.000000
|
|
1
|
|
g 0.465365 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Si','Element Symbol: Si
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -3.678671
|
|
CCSD(T)-Energy: -3.766704
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.075500 1.000000
|
|
1
|
|
s 0.196459 1.000000
|
|
1
|
|
s 0.424036 1.000000
|
|
1
|
|
s 0.920486 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.048136 1.000000
|
|
1
|
|
p 0.115813 1.000000
|
|
1
|
|
p 0.238594 1.000000
|
|
1
|
|
p 0.496918 1.000000
|
|
1
|
|
d 0.127945 1.000000
|
|
1
|
|
d 0.353096 1.000000
|
|
1
|
|
d 0.805426 1.000000
|
|
1
|
|
d 1.247695 1.000000
|
|
1
|
|
f 0.172876 1.000000
|
|
1
|
|
f 0.402208 1.000000
|
|
1
|
|
f 0.833081 1.000000
|
|
1
|
|
g 0.299885 1.000000
|
|
1
|
|
g 0.647054 1.000000
|
|
1
|
|
h 0.557542 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'P','Element Symbol: P
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.441694
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.077260 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.113433 1.000000
|
|
1
|
|
d 0.390944 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'P','Element Symbol: P
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.468391
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.115288 1.000000
|
|
1
|
|
s 0.646066 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.076568 1.000000
|
|
1
|
|
p 0.200301 1.000000
|
|
1
|
|
d 0.234543 1.000000
|
|
1
|
|
d 0.753299 1.000000
|
|
1
|
|
f 0.468762 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'P','Element Symbol: P
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.474649
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.098851 1.000000
|
|
1
|
|
s 0.255593 1.000000
|
|
1
|
|
s 0.546057 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.074522 1.000000
|
|
1
|
|
p 0.764539 1.000000
|
|
1
|
|
p 0.182211 1.000000
|
|
1
|
|
d 0.186505 1.000000
|
|
1
|
|
d 0.502400 1.000000
|
|
1
|
|
d 1.576445 1.000000
|
|
1
|
|
f 0.280702 1.000000
|
|
1
|
|
f 0.719161 1.000000
|
|
1
|
|
g 0.599144 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'P','Element Symbol: P
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.476249
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.082092 1.000000
|
|
1
|
|
s 0.195525 1.000000
|
|
1
|
|
s 0.434767 1.000000
|
|
1
|
|
s 1.027573 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.074159 1.000000
|
|
1
|
|
p 0.189382 1.000000
|
|
1
|
|
p 0.470798 1.000000
|
|
1
|
|
p 0.815677 1.000000
|
|
1
|
|
d 0.167800 1.000000
|
|
1
|
|
d 0.457307 1.000000
|
|
1
|
|
d 1.021650 1.000000
|
|
1
|
|
d 1.598720 1.000000
|
|
1
|
|
f 0.214751 1.000000
|
|
1
|
|
f 0.482380 1.000000
|
|
1
|
|
f 0.984966 1.000000
|
|
1
|
|
g 0.406484 1.000000
|
|
1
|
|
g 0.924507 1.000000
|
|
1
|
|
h 0.831913 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'S','Element Symbol: S
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.955307
|
|
CCSD(T)-Energy: -10.063831
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.098454 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.128926 1.000000
|
|
1
|
|
d 0.514135 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'S','Element Symbol: S
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.957145
|
|
CCSD(T)-Energy: -10.114756
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.146642 1.000000
|
|
1
|
|
s 0.792025 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.088694 1.000000
|
|
1
|
|
p 0.247967 1.000000
|
|
1
|
|
d 0.292889 1.000000
|
|
1
|
|
d 0.950659 1.000000
|
|
1
|
|
f 0.573218 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'S','Element Symbol: S
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -9.957360
|
|
CCSD(T)-Energy: -10.127207
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.123759 1.000000
|
|
1
|
|
s 0.315587 1.000000
|
|
1
|
|
s 0.651905 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.078717 1.000000
|
|
1
|
|
p 0.202707 1.000000
|
|
1
|
|
p 0.301333 1.000000
|
|
1
|
|
d 0.215701 1.000000
|
|
1
|
|
d 0.560638 1.000000
|
|
1
|
|
d 1.588204 1.000000
|
|
1
|
|
f 0.356554 1.000000
|
|
1
|
|
f 0.961826 1.000000
|
|
1
|
|
g 0.694803 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'S','Element Symbol: S
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -9.957418
|
|
CCSD(T)-Energy: -10.131970
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.113918 1.000000
|
|
1
|
|
s 0.282790 1.000000
|
|
1
|
|
s 0.626702 1.000000
|
|
1
|
|
s 1.338226 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.079101 1.000000
|
|
1
|
|
p 0.210632 1.000000
|
|
1
|
|
p 0.522537 1.000000
|
|
1
|
|
p 0.924454 1.000000
|
|
1
|
|
d 0.186546 1.000000
|
|
1
|
|
d 0.462328 1.000000
|
|
1
|
|
d 0.955579 1.000000
|
|
1
|
|
d 2.334308 1.000000
|
|
1
|
|
f 0.274343 1.000000
|
|
1
|
|
f 0.661568 1.000000
|
|
1
|
|
f 1.389533 1.000000
|
|
1
|
|
g 0.486698 1.000000
|
|
1
|
|
g 1.166495 1.000000
|
|
1
|
|
h 0.839494 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Cl','Element Symbol: Cl
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -14.740423
|
|
CCSD(T)-Energy: -14.874246
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.120667 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.168333 1.000000
|
|
1
|
|
d 0.651071 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cl','Element Symbol: Cl
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -14.741759
|
|
CCSD(T)-Energy: -14.945231
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.185613 1.000000
|
|
1
|
|
s 0.991560 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.112268 1.000000
|
|
1
|
|
p 0.309583 1.000000
|
|
1
|
|
d 0.352357 1.000000
|
|
1
|
|
d 1.128796 1.000000
|
|
1
|
|
f 0.731999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Cl','Element Symbol: Cl
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -14.741946
|
|
CCSD(T)-Energy: -14.966388
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.161594 1.000000
|
|
1
|
|
s 0.440111 1.000000
|
|
1
|
|
s 0.848928 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.111309 1.000000
|
|
1
|
|
p 1.286881 1.000000
|
|
1
|
|
p 0.289403 1.000000
|
|
1
|
|
d 0.253063 1.000000
|
|
1
|
|
d 0.642589 1.000000
|
|
1
|
|
d 1.654717 1.000000
|
|
1
|
|
f 0.448175 1.000000
|
|
1
|
|
f 1.189807 1.000000
|
|
1
|
|
g 0.848307 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Cl','Element Symbol: Cl
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -14.741980
|
|
CCSD(T)-Energy: -14.972355
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.152049 1.000000
|
|
1
|
|
s 0.639110 1.000000
|
|
1
|
|
s 0.801438 1.000000
|
|
1
|
|
s 1.671380 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.103926 1.000000
|
|
1
|
|
p 0.275582 1.000000
|
|
1
|
|
p 0.667436 1.000000
|
|
1
|
|
p 1.171614 1.000000
|
|
1
|
|
d 0.237419 1.000000
|
|
1
|
|
d 0.729517 1.000000
|
|
1
|
|
d 0.924049 1.000000
|
|
1
|
|
d 1.522182 1.000000
|
|
1
|
|
f 0.335123 1.000000
|
|
1
|
|
f 0.789116 1.000000
|
|
1
|
|
f 1.609975 1.000000
|
|
1
|
|
g 0.576133 1.000000
|
|
1
|
|
g 1.402971 1.000000
|
|
1
|
|
h 1.099609 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ar','Element Symbol: Ar
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.042077
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.147526 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.211798 1.000000
|
|
1
|
|
d 0.810888 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ar','Element Symbol: Ar
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.131134
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.228740 1.000000
|
|
1
|
|
s 1.191630 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.138338 1.000000
|
|
1
|
|
p 0.380189 1.000000
|
|
1
|
|
d 0.425779 1.000000
|
|
1
|
|
d 1.370859 1.000000
|
|
1
|
|
f 0.929931 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ar','Element Symbol: Ar
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.161250
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.196024 1.000000
|
|
1
|
|
s 0.540061 1.000000
|
|
1
|
|
s 1.020348 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.140701 1.000000
|
|
1
|
|
p 1.604300 1.000000
|
|
1
|
|
p 0.367738 1.000000
|
|
1
|
|
d 0.304103 1.000000
|
|
1
|
|
d 0.760464 1.000000
|
|
1
|
|
d 1.900944 1.000000
|
|
1
|
|
f 0.583628 1.000000
|
|
1
|
|
f 1.480507 1.000000
|
|
1
|
|
g 1.030824 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ar','Element Symbol: Ar
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.170192
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.189594 1.000000
|
|
1
|
|
s 0.778040 1.000000
|
|
1
|
|
s 0.971266 1.000000
|
|
1
|
|
s 1.979612 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.133916 1.000000
|
|
1
|
|
p 0.356186 1.000000
|
|
1
|
|
p 0.833562 1.000000
|
|
1
|
|
p 1.430927 1.000000
|
|
1
|
|
d 0.268113 1.000000
|
|
1
|
|
d 0.697753 1.000000
|
|
1
|
|
d 1.185366 1.000000
|
|
1
|
|
d 2.118102 1.000000
|
|
1
|
|
f 0.422461 1.000000
|
|
1
|
|
f 0.973776 1.000000
|
|
1
|
|
f 2.020616 1.000000
|
|
1
|
|
g 0.695217 1.000000
|
|
1
|
|
g 1.690111 1.000000
|
|
1
|
|
h 1.258944 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'K','Element Symbol: K
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.147527
|
|
CCSD(T)-Energy: -0.147527
|
|
9
|
|
s 0.017365 0.444154
|
|
s 0.039432 0.431906
|
|
s 0.089538 0.040955
|
|
s 0.203317 -0.178633
|
|
s 0.461676 -0.162292
|
|
s 1.048337 0.083942
|
|
s 2.380481 -0.013650
|
|
s 5.405407 0.001752
|
|
s 12.274172 -0.000216
|
|
1
|
|
s 0.134208 1.000000
|
|
9
|
|
p 0.015053 -0.022303
|
|
p 0.033214 -0.055106
|
|
p 0.073286 -0.050766
|
|
p 0.161705 0.022211
|
|
p 0.356799 0.029953
|
|
p 0.787270 -0.008213
|
|
p 1.737100 0.000160
|
|
p 3.832883 0.000253
|
|
p 8.457196 -0.000071
|
|
1
|
|
p 0.039934 1.000000
|
|
1
|
|
d 0.055562 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'K','Element Symbol: K
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.147624
|
|
CCSD(T)-Energy: -0.147624
|
|
9
|
|
s 0.017365 0.444154
|
|
s 0.039432 0.431906
|
|
s 0.089538 0.040955
|
|
s 0.203317 -0.178633
|
|
s 0.461676 -0.162292
|
|
s 1.048337 0.083942
|
|
s 2.380481 -0.013650
|
|
s 5.405407 0.001752
|
|
s 12.274172 -0.000216
|
|
1
|
|
s 0.057933 1.000000
|
|
1
|
|
s 0.171219 1.000000
|
|
9
|
|
p 0.015053 -0.022303
|
|
p 0.033214 -0.055106
|
|
p 0.073286 -0.050766
|
|
p 0.161705 0.022211
|
|
p 0.356799 0.029953
|
|
p 0.787270 -0.008213
|
|
p 1.737100 0.000160
|
|
p 3.832883 0.000253
|
|
p 8.457196 -0.000071
|
|
1
|
|
p 0.044643 1.000000
|
|
1
|
|
p 0.256200 1.000000
|
|
1
|
|
d 0.060330 1.000000
|
|
1
|
|
d 0.581732 1.000000
|
|
1
|
|
f 0.473119 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ca','Element Symbol: Ca
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.733603
|
|
CCSD(T)-Energy: -1.799647
|
|
9
|
|
s 0.019220 0.031083
|
|
s 0.044206 0.129599
|
|
s 0.101674 0.197919
|
|
s 0.233852 -0.075445
|
|
s 0.537862 -0.197849
|
|
s 1.237092 0.083244
|
|
s 2.845329 -0.012885
|
|
s 6.544301 0.001791
|
|
s 15.051990 -0.000245
|
|
1
|
|
s 0.124975 1.000000
|
|
9
|
|
p 0.008008 -0.005632
|
|
p 0.018417 0.031052
|
|
p 0.042355 0.094286
|
|
p 0.097408 0.163876
|
|
p 0.224018 -0.003961
|
|
p 0.515195 -0.111912
|
|
p 1.184839 0.031892
|
|
p 2.724878 -0.004517
|
|
p 6.266642 0.000588
|
|
1
|
|
p 0.126295 1.000000
|
|
1
|
|
d 0.607820 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ca','Element Symbol: Ca
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.738556
|
|
CCSD(T)-Energy: -1.808349
|
|
9
|
|
s 0.019220 0.031083
|
|
s 0.044206 0.129599
|
|
s 0.101674 0.197919
|
|
s 0.233852 -0.075445
|
|
s 0.537862 -0.197849
|
|
s 1.237092 0.083244
|
|
s 2.845329 -0.012885
|
|
s 6.544301 0.001791
|
|
s 15.051990 -0.000245
|
|
1
|
|
s 0.108753 1.000000
|
|
1
|
|
s 0.367753 1.000000
|
|
9
|
|
p 0.008008 -0.005632
|
|
p 0.018417 0.031052
|
|
p 0.042355 0.094286
|
|
p 0.097408 0.163876
|
|
p 0.224018 -0.003961
|
|
p 0.515195 -0.111912
|
|
p 1.184839 0.031892
|
|
p 2.724878 -0.004517
|
|
p 6.266642 0.000588
|
|
1
|
|
p 0.044555 1.000000
|
|
1
|
|
p 0.118007 1.000000
|
|
1
|
|
d 0.182720 1.000000
|
|
1
|
|
d 0.854471 1.000000
|
|
1
|
|
f 0.185370 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ga','Element Symbol: Ga
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.975237
|
|
CCSD(T)-Energy: -2.019073
|
|
9
|
|
s 0.054628 0.253171
|
|
s 0.123743 0.598295
|
|
s 0.280299 0.356909
|
|
s 0.634926 -0.056544
|
|
s 1.438218 -0.411266
|
|
s 3.257814 0.156079
|
|
s 7.379514 -0.025142
|
|
s 16.715879 0.004089
|
|
s 37.864367 -0.000622
|
|
1
|
|
s 0.031898 1.000000
|
|
9
|
|
p 0.029207 0.759400
|
|
p 0.064420 -0.022059
|
|
p 0.142086 0.368252
|
|
p 0.313389 0.051142
|
|
p 0.691221 0.036655
|
|
p 1.524577 -0.078589
|
|
p 3.362652 0.017781
|
|
p 7.416764 -0.002498
|
|
p 16.358632 0.000386
|
|
1
|
|
p 0.027155 1.000000
|
|
1
|
|
d 0.182311 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ga','Element Symbol: Ga
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.977538
|
|
CCSD(T)-Energy: -2.028322
|
|
9
|
|
s 0.054628 0.253171
|
|
s 0.123743 0.598295
|
|
s 0.280299 0.356909
|
|
s 0.634926 -0.056544
|
|
s 1.438218 -0.411266
|
|
s 3.257814 0.156079
|
|
s 7.379514 -0.025142
|
|
s 16.715879 0.004089
|
|
s 37.864367 -0.000622
|
|
1
|
|
s 0.069703 1.000000
|
|
1
|
|
s 0.341994 1.000000
|
|
9
|
|
p 0.029207 0.759400
|
|
p 0.064420 -0.022059
|
|
p 0.142086 0.368252
|
|
p 0.313389 0.051142
|
|
p 0.691221 0.036655
|
|
p 1.524577 -0.078589
|
|
p 3.362652 0.017781
|
|
p 7.416764 -0.002498
|
|
p 16.358632 0.000386
|
|
1
|
|
p 0.027309 1.000000
|
|
1
|
|
p 0.064029 1.000000
|
|
1
|
|
d 0.105092 1.000000
|
|
1
|
|
d 0.266379 1.000000
|
|
1
|
|
f 0.297554 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ge','Element Symbol: Ge
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.651512
|
|
CCSD(T)-Energy: -3.711099
|
|
9
|
|
s 0.066287 0.213230
|
|
s 0.150128 0.605570
|
|
s 0.340013 0.413442
|
|
s 0.770064 -0.106356
|
|
s 1.744049 -0.364579
|
|
s 3.949940 0.127448
|
|
s 8.945864 -0.017166
|
|
s 20.260687 0.002454
|
|
s 45.886614 -0.000355
|
|
1
|
|
s 0.043781 1.000000
|
|
9
|
|
p 0.036511 0.098680
|
|
p 0.080524 0.372290
|
|
p 0.177593 0.443836
|
|
p 0.391677 0.232585
|
|
p 0.863832 0.000058
|
|
p 1.905157 -0.108282
|
|
p 4.201772 0.021894
|
|
p 9.266892 -0.001911
|
|
p 20.437873 0.000181
|
|
1
|
|
p 0.074726 1.000000
|
|
1
|
|
d 0.234278 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ge','Element Symbol: Ge
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.651566
|
|
CCSD(T)-Energy: -3.722250
|
|
9
|
|
s 0.066287 0.213230
|
|
s 0.150128 0.605570
|
|
s 0.340013 0.413442
|
|
s 0.770064 -0.106356
|
|
s 1.744049 -0.364579
|
|
s 3.949940 0.127448
|
|
s 8.945864 -0.017166
|
|
s 20.260687 0.002454
|
|
s 45.886614 -0.000355
|
|
1
|
|
s 0.091049 1.000000
|
|
1
|
|
s 0.445676 1.000000
|
|
9
|
|
p 0.036511 0.098680
|
|
p 0.080524 0.372290
|
|
p 0.177593 0.443836
|
|
p 0.391677 0.232585
|
|
p 0.863832 0.000058
|
|
p 1.905157 -0.108282
|
|
p 4.201772 0.021894
|
|
p 9.266892 -0.001911
|
|
p 20.437873 0.000181
|
|
1
|
|
p 0.040412 1.000000
|
|
1
|
|
p 0.092450 1.000000
|
|
1
|
|
d 0.130147 1.000000
|
|
1
|
|
d 0.323826 1.000000
|
|
1
|
|
f 0.352814 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'As','Element Symbol: As
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -6.042213
|
|
CCSD(T)-Energy: -6.112605
|
|
9
|
|
s 0.079412 0.192043
|
|
s 0.178687 0.611682
|
|
s 0.402068 0.439261
|
|
s 0.904702 -0.110280
|
|
s 2.035691 -0.394179
|
|
s 4.580555 0.145632
|
|
s 10.306811 -0.021379
|
|
s 23.191593 0.003205
|
|
s 52.183937 -0.000469
|
|
1
|
|
s 0.051480 1.000000
|
|
9
|
|
p 0.050626 0.105058
|
|
p 0.108692 0.361819
|
|
p 0.233354 0.452107
|
|
p 0.500995 0.231243
|
|
p 1.075603 -0.009549
|
|
p 2.309248 -0.121767
|
|
p 4.957802 0.028648
|
|
p 10.644071 -0.002941
|
|
p 22.852115 0.000293
|
|
1
|
|
p 0.095623 1.000000
|
|
1
|
|
d 0.297652 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'As','Element Symbol: As
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -6.042212
|
|
CCSD(T)-Energy: -6.133416
|
|
9
|
|
s 0.079412 0.192043
|
|
s 0.178687 0.611682
|
|
s 0.402068 0.439261
|
|
s 0.904702 -0.110280
|
|
s 2.035691 -0.394179
|
|
s 4.580555 0.145632
|
|
s 10.306811 -0.021379
|
|
s 23.191593 0.003205
|
|
s 52.183937 -0.000469
|
|
1
|
|
s 0.113088 1.000000
|
|
1
|
|
s 0.540159 1.000000
|
|
9
|
|
p 0.050626 0.105058
|
|
p 0.108692 0.361819
|
|
p 0.233354 0.452107
|
|
p 0.500995 0.231243
|
|
p 1.075603 -0.009549
|
|
p 2.309248 -0.121767
|
|
p 4.957802 0.028648
|
|
p 10.644071 -0.002941
|
|
p 22.852115 0.000293
|
|
1
|
|
p 0.612326 1.000000
|
|
1
|
|
p 0.100851 1.000000
|
|
1
|
|
d 0.165790 1.000000
|
|
1
|
|
d 0.412063 1.000000
|
|
1
|
|
f 0.425290 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Se','Element Symbol: Se
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.130646
|
|
CCSD(T)-Energy: -9.221187
|
|
9
|
|
s 0.096883 0.200965
|
|
s 0.217674 0.615093
|
|
s 0.489067 0.462636
|
|
s 1.098828 -0.204179
|
|
s 2.468828 -0.307584
|
|
s 5.546920 0.109895
|
|
s 12.462726 -0.012288
|
|
s 28.001040 0.001205
|
|
s 62.912258 -0.000132
|
|
1
|
|
s 0.062467 1.000000
|
|
9
|
|
p 0.056147 0.073504
|
|
p 0.122259 0.334692
|
|
p 0.266220 0.473323
|
|
p 0.579694 0.276571
|
|
p 1.262286 -0.032356
|
|
p 2.748631 -0.103709
|
|
p 5.985152 0.020181
|
|
p 13.032685 -0.001095
|
|
p 28.378708 0.000019
|
|
1
|
|
p 0.107381 1.000000
|
|
1
|
|
d 0.348649 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Se','Element Symbol: Se
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.132375
|
|
CCSD(T)-Energy: -9.258881
|
|
9
|
|
s 0.096883 0.200965
|
|
s 0.217674 0.615093
|
|
s 0.489067 0.462636
|
|
s 1.098828 -0.204179
|
|
s 2.468828 -0.307584
|
|
s 5.546920 0.109895
|
|
s 12.462726 -0.012288
|
|
s 28.001040 0.001205
|
|
s 62.912258 -0.000132
|
|
1
|
|
s 0.130387 1.000000
|
|
1
|
|
s 0.584755 1.000000
|
|
9
|
|
p 0.056147 0.073504
|
|
p 0.122259 0.334692
|
|
p 0.266220 0.473323
|
|
p 0.579694 0.276571
|
|
p 1.262286 -0.032356
|
|
p 2.748631 -0.103709
|
|
p 5.985152 0.020181
|
|
p 13.032685 -0.001095
|
|
p 28.378708 0.000019
|
|
1
|
|
p 0.069683 1.000000
|
|
1
|
|
p 0.141231 1.000000
|
|
1
|
|
d 0.195235 1.000000
|
|
1
|
|
d 0.471051 1.000000
|
|
1
|
|
f 0.466246 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Br','Element Symbol: Br
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -13.124612
|
|
CCSD(T)-Energy: -13.235352
|
|
9
|
|
s 0.114626 0.199832
|
|
s 0.253024 0.605806
|
|
s 0.558520 0.486414
|
|
s 1.232866 -0.208964
|
|
s 2.721403 -0.328448
|
|
s 6.007171 0.118471
|
|
s 13.260109 -0.013112
|
|
s 29.270100 0.001206
|
|
s 64.610234 -0.000121
|
|
1
|
|
s 0.074712 1.000000
|
|
9
|
|
p 0.067990 0.107992
|
|
p 0.145507 0.331860
|
|
p 0.311403 0.442871
|
|
p 0.666441 0.283256
|
|
p 1.426267 -0.026045
|
|
p 3.052389 -0.111323
|
|
p 6.532494 0.021712
|
|
p 13.980353 -0.001188
|
|
p 29.919703 0.000022
|
|
1
|
|
p 0.129654 1.000000
|
|
1
|
|
d 0.417296 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Br','Element Symbol: Br
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -13.125979
|
|
CCSD(T)-Energy: -13.288432
|
|
9
|
|
s 0.114626 0.199832
|
|
s 0.253024 0.605806
|
|
s 0.558520 0.486414
|
|
s 1.232866 -0.208964
|
|
s 2.721403 -0.328448
|
|
s 6.007171 0.118471
|
|
s 13.260109 -0.013112
|
|
s 29.270100 0.001206
|
|
s 64.610234 -0.000121
|
|
1
|
|
s 0.154401 1.000000
|
|
1
|
|
s 0.660618 1.000000
|
|
9
|
|
p 0.067990 0.107992
|
|
p 0.145507 0.331860
|
|
p 0.311403 0.442871
|
|
p 0.666441 0.283256
|
|
p 1.426267 -0.026045
|
|
p 3.052389 -0.111323
|
|
p 6.532494 0.021712
|
|
p 13.980353 -0.001188
|
|
p 29.919703 0.000022
|
|
1
|
|
p 0.078655 1.000000
|
|
1
|
|
p 0.164043 1.000000
|
|
1
|
|
d 0.234980 1.000000
|
|
1
|
|
d 0.568017 1.000000
|
|
1
|
|
f 0.555711 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Kr','Element Symbol: Kr
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -18.128728
|
|
CCSD(T)-Energy: -18.252979
|
|
9
|
|
s 0.129911 0.183453
|
|
s 0.282220 0.596016
|
|
s 0.613098 0.506410
|
|
s 1.331901 -0.150926
|
|
s 2.893437 -0.423611
|
|
s 6.285735 0.162644
|
|
s 13.655203 -0.023284
|
|
s 29.664719 0.003157
|
|
s 64.443973 -0.000422
|
|
1
|
|
s 0.634619 1.000000
|
|
9
|
|
p 0.079314 0.096705
|
|
p 0.167216 0.312567
|
|
p 0.352539 0.448237
|
|
p 0.743252 0.298640
|
|
p 1.566988 -0.003641
|
|
p 3.303659 -0.138798
|
|
p 6.965055 0.029989
|
|
p 14.684325 -0.002578
|
|
p 30.958748 0.000205
|
|
1
|
|
p 0.149902 1.000000
|
|
1
|
|
d 0.487932 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Kr','Element Symbol: Kr
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -18.128728
|
|
CCSD(T)-Energy: -18.321380
|
|
9
|
|
s 0.129911 0.183453
|
|
s 0.282220 0.596016
|
|
s 0.613098 0.506410
|
|
s 1.331901 -0.150926
|
|
s 2.893437 -0.423611
|
|
s 6.285735 0.162644
|
|
s 13.655203 -0.023284
|
|
s 29.664719 0.003157
|
|
s 64.443973 -0.000422
|
|
1
|
|
s 0.179349 1.000000
|
|
1
|
|
s 0.755436 1.000000
|
|
9
|
|
p 0.079314 0.096705
|
|
p 0.167216 0.312567
|
|
p 0.352539 0.448237
|
|
p 0.743252 0.298640
|
|
p 1.566988 -0.003641
|
|
p 3.303659 -0.138798
|
|
p 6.965055 0.029989
|
|
p 14.684325 -0.002578
|
|
p 30.958748 0.000205
|
|
1
|
|
p 0.094685 1.000000
|
|
1
|
|
p 0.189991 1.000000
|
|
1
|
|
d 0.279731 1.000000
|
|
1
|
|
d 0.675347 1.000000
|
|
1
|
|
f 0.685639 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Rb','Element Symbol: Rb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.139568
|
|
CCSD(T)-Energy: -0.139568
|
|
9
|
|
s 0.015824 0.483651
|
|
s 0.036041 0.682975
|
|
s 0.082088 -0.024815
|
|
s 0.186966 -0.191050
|
|
s 0.425839 -0.214531
|
|
s 0.969902 0.147399
|
|
s 2.209071 -0.038358
|
|
s 5.031431 0.007363
|
|
s 11.459706 -0.001094
|
|
1
|
|
s 0.017125 1.000000
|
|
9
|
|
p 0.009962 0.130254
|
|
p 0.023857 0.223104
|
|
p 0.057128 -0.295955
|
|
p 0.136803 0.122174
|
|
p 0.327596 0.000501
|
|
p 0.784480 -0.005930
|
|
p 1.878563 0.001091
|
|
p 4.498517 -0.000097
|
|
p 10.772413 -0.000002
|
|
1
|
|
p 0.014140 1.000000
|
|
1
|
|
d 0.037953 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rb','Element Symbol: Rb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.139568
|
|
CCSD(T)-Energy: -0.139568
|
|
9
|
|
s 0.015824 0.483651
|
|
s 0.036041 0.682975
|
|
s 0.082088 -0.024815
|
|
s 0.186966 -0.191050
|
|
s 0.425839 -0.214531
|
|
s 0.969902 0.147399
|
|
s 2.209071 -0.038358
|
|
s 5.031431 0.007363
|
|
s 11.459706 -0.001094
|
|
1
|
|
s 0.046223 1.000000
|
|
1
|
|
s 0.150890 1.000000
|
|
9
|
|
p 0.009962 0.130254
|
|
p 0.023857 0.223104
|
|
p 0.057128 -0.295955
|
|
p 0.136803 0.122174
|
|
p 0.327596 0.000501
|
|
p 0.784480 -0.005930
|
|
p 1.878563 0.001091
|
|
p 4.498517 -0.000097
|
|
p 10.772413 -0.000002
|
|
1
|
|
p 0.017975 1.000000
|
|
1
|
|
p 0.139593 1.000000
|
|
1
|
|
d 0.048316 1.000000
|
|
1
|
|
d 0.511469 1.000000
|
|
1
|
|
f 0.061541 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sr','Element Symbol: Sr
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.672139
|
|
CCSD(T)-Energy: -1.737614
|
|
9
|
|
s 0.019429 0.044654
|
|
s 0.043476 0.138301
|
|
s 0.097283 0.169624
|
|
s 0.217685 -0.093894
|
|
s 0.487102 -0.247613
|
|
s 1.089961 0.160101
|
|
s 2.438947 -0.043595
|
|
s 5.457499 0.008684
|
|
s 12.211949 -0.001296
|
|
1
|
|
s 0.091481 1.000000
|
|
9
|
|
p 0.027297 0.079015
|
|
p 0.055025 0.109563
|
|
p 0.110920 0.096798
|
|
p 0.223593 -0.047473
|
|
p 0.450721 -0.171028
|
|
p 0.908566 0.104848
|
|
p 1.831493 -0.029516
|
|
p 3.691937 0.006196
|
|
p 7.442231 -0.000955
|
|
1
|
|
p 0.098678 1.000000
|
|
1
|
|
d 0.433416 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sr','Element Symbol: Sr
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.675765
|
|
CCSD(T)-Energy: -1.745003
|
|
9
|
|
s 0.019429 0.044654
|
|
s 0.043476 0.138301
|
|
s 0.097283 0.169624
|
|
s 0.217685 -0.093894
|
|
s 0.487102 -0.247613
|
|
s 1.089961 0.160101
|
|
s 2.438947 -0.043595
|
|
s 5.457499 0.008684
|
|
s 12.211949 -0.001296
|
|
1
|
|
s 0.058772 1.000000
|
|
1
|
|
s 0.399132 1.000000
|
|
9
|
|
p 0.027297 0.079015
|
|
p 0.055025 0.109563
|
|
p 0.110920 0.096798
|
|
p 0.223593 -0.047473
|
|
p 0.450721 -0.171028
|
|
p 0.908566 0.104848
|
|
p 1.831493 -0.029516
|
|
p 3.691937 0.006196
|
|
p 7.442231 -0.000955
|
|
1
|
|
p 0.283264 1.000000
|
|
1
|
|
p 0.103874 1.000000
|
|
1
|
|
d 0.119806 1.000000
|
|
1
|
|
d 0.528269 1.000000
|
|
1
|
|
f 0.164546 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'In','Element Symbol: In
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.789168
|
|
CCSD(T)-Energy: -1.828073
|
|
9
|
|
s 0.048513 0.266560
|
|
s 0.104327 0.595345
|
|
s 0.224354 0.377654
|
|
s 0.482469 -0.036404
|
|
s 1.037542 -0.581005
|
|
s 2.231217 0.270265
|
|
s 4.798193 -0.053715
|
|
s 10.318430 0.008961
|
|
s 22.189605 -0.001283
|
|
1
|
|
s 0.024011 1.000000
|
|
9
|
|
p 0.024898 0.739358
|
|
p 0.052455 -0.048330
|
|
p 0.110513 0.414377
|
|
p 0.232832 0.046307
|
|
p 0.490534 0.047980
|
|
p 1.033468 -0.124316
|
|
p 2.177331 0.037471
|
|
p 4.587245 -0.006011
|
|
p 9.664500 0.000835
|
|
1
|
|
p 0.022887 1.000000
|
|
1
|
|
d 0.136213 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'In','Element Symbol: In
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.791298
|
|
CCSD(T)-Energy: -1.835936
|
|
9
|
|
s 0.048513 0.266560
|
|
s 0.104327 0.595345
|
|
s 0.224354 0.377654
|
|
s 0.482469 -0.036404
|
|
s 1.037542 -0.581005
|
|
s 2.231217 0.270265
|
|
s 4.798193 -0.053715
|
|
s 10.318430 0.008961
|
|
s 22.189605 -0.001283
|
|
1
|
|
s 0.061026 1.000000
|
|
1
|
|
s 0.254654 1.000000
|
|
9
|
|
p 0.024898 0.739358
|
|
p 0.052455 -0.048330
|
|
p 0.110513 0.414377
|
|
p 0.232832 0.046307
|
|
p 0.490534 0.047980
|
|
p 1.033468 -0.124316
|
|
p 2.177331 0.037471
|
|
p 4.587245 -0.006011
|
|
p 9.664500 0.000835
|
|
1
|
|
p 0.023836 1.000000
|
|
1
|
|
p 0.047183 1.000000
|
|
1
|
|
d 0.092239 1.000000
|
|
1
|
|
d 0.190116 1.000000
|
|
1
|
|
f 0.255751 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sn','Element Symbol: Sn
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.244277
|
|
CCSD(T)-Energy: -3.297181
|
|
9
|
|
s 0.059000 0.238882
|
|
s 0.124327 0.598806
|
|
s 0.261986 0.422531
|
|
s 0.552065 -0.035727
|
|
s 1.163330 -0.631790
|
|
s 2.451407 0.294297
|
|
s 5.165685 -0.057592
|
|
s 10.885303 0.009333
|
|
s 22.937872 -0.001298
|
|
1
|
|
s 0.031199 1.000000
|
|
9
|
|
p 0.030513 0.083958
|
|
p 0.063306 0.340660
|
|
p 0.131342 0.458257
|
|
p 0.272497 0.257950
|
|
p 0.565351 0.020922
|
|
p 1.172938 -0.189121
|
|
p 2.433504 0.054068
|
|
p 5.048810 -0.007013
|
|
p 10.474808 0.000749
|
|
1
|
|
p 0.058385 1.000000
|
|
1
|
|
d 0.170348 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sn','Element Symbol: Sn
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.244331
|
|
CCSD(T)-Energy: -3.308613
|
|
9
|
|
s 0.059000 0.238882
|
|
s 0.124327 0.598806
|
|
s 0.261986 0.422531
|
|
s 0.552065 -0.035727
|
|
s 1.163330 -0.631790
|
|
s 2.451407 0.294297
|
|
s 5.165685 -0.057592
|
|
s 10.885303 0.009333
|
|
s 22.937872 -0.001298
|
|
1
|
|
s 0.078210 1.000000
|
|
1
|
|
s 0.308424 1.000000
|
|
9
|
|
p 0.030513 0.083958
|
|
p 0.063306 0.340660
|
|
p 0.131342 0.458257
|
|
p 0.272497 0.257950
|
|
p 0.565351 0.020922
|
|
p 1.172938 -0.189121
|
|
p 2.433504 0.054068
|
|
p 5.048810 -0.007013
|
|
p 10.474808 0.000749
|
|
1
|
|
p 0.064892 1.000000
|
|
1
|
|
p 0.376619 1.000000
|
|
1
|
|
d 0.107845 1.000000
|
|
1
|
|
d 0.223450 1.000000
|
|
1
|
|
f 0.281256 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sb','Element Symbol: Sb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.283212
|
|
CCSD(T)-Energy: -5.345312
|
|
9
|
|
s 0.069280 0.217459
|
|
s 0.143940 0.599932
|
|
s 0.299056 0.459407
|
|
s 0.621332 -0.042472
|
|
s 1.290905 -0.650362
|
|
s 2.682040 0.298333
|
|
s 5.572320 -0.056893
|
|
s 11.577290 0.009102
|
|
s 24.053472 -0.001255
|
|
1
|
|
s 0.037942 1.000000
|
|
9
|
|
p 0.040092 0.081712
|
|
p 0.080679 0.322605
|
|
p 0.162356 0.464722
|
|
p 0.326720 0.277088
|
|
p 0.657481 0.009090
|
|
p 1.323093 -0.194825
|
|
p 2.662550 0.054392
|
|
p 5.358030 -0.006455
|
|
p 10.782327 0.000629
|
|
1
|
|
p 0.073629 1.000000
|
|
1
|
|
d 0.210604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sb','Element Symbol: Sb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.283212
|
|
CCSD(T)-Energy: -5.364895
|
|
9
|
|
s 0.069280 0.217459
|
|
s 0.143940 0.599932
|
|
s 0.299056 0.459407
|
|
s 0.621332 -0.042472
|
|
s 1.290905 -0.650362
|
|
s 2.682040 0.298333
|
|
s 5.572320 -0.056893
|
|
s 11.577290 0.009102
|
|
s 24.053472 -0.001255
|
|
1
|
|
s 0.095057 1.000000
|
|
1
|
|
s 0.381961 1.000000
|
|
9
|
|
p 0.040092 0.081712
|
|
p 0.080679 0.322605
|
|
p 0.162356 0.464722
|
|
p 0.326720 0.277088
|
|
p 0.657481 0.009090
|
|
p 1.323093 -0.194825
|
|
p 2.662550 0.054392
|
|
p 5.358030 -0.006455
|
|
p 10.782327 0.000629
|
|
1
|
|
p 0.444761 1.000000
|
|
1
|
|
p 0.083227 1.000000
|
|
1
|
|
d 0.132431 1.000000
|
|
1
|
|
d 0.277357 1.000000
|
|
1
|
|
f 0.335242 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Te','Element Symbol: Te
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -7.872220
|
|
CCSD(T)-Energy: -7.950924
|
|
9
|
|
s 0.075142 0.172506
|
|
s 0.157584 0.588177
|
|
s 0.330475 0.542659
|
|
s 0.693051 -0.103930
|
|
s 1.453424 -0.570963
|
|
s 3.048032 0.239627
|
|
s 6.392144 -0.037900
|
|
s 13.405211 0.005057
|
|
s 28.112581 -0.000643
|
|
1
|
|
s 0.045193 1.000000
|
|
9
|
|
p 0.044821 0.059581
|
|
p 0.089826 0.289200
|
|
p 0.180021 0.467423
|
|
p 0.360780 0.331776
|
|
p 0.723040 0.005406
|
|
p 1.449048 -0.191721
|
|
p 2.904042 0.045538
|
|
p 5.820001 -0.003600
|
|
p 11.663885 0.000205
|
|
1
|
|
p 0.080058 1.000000
|
|
1
|
|
d 0.238566 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Te','Element Symbol: Te
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -7.873626
|
|
CCSD(T)-Energy: -7.988770
|
|
9
|
|
s 0.075142 0.172506
|
|
s 0.157584 0.588177
|
|
s 0.330475 0.542659
|
|
s 0.693051 -0.103930
|
|
s 1.453424 -0.570963
|
|
s 3.048032 0.239627
|
|
s 6.392144 -0.037900
|
|
s 13.405211 0.005057
|
|
s 28.112581 -0.000643
|
|
1
|
|
s 0.104759 1.000000
|
|
1
|
|
s 0.409341 1.000000
|
|
9
|
|
p 0.044821 0.059581
|
|
p 0.089826 0.289200
|
|
p 0.180021 0.467423
|
|
p 0.360780 0.331776
|
|
p 0.723040 0.005406
|
|
p 1.449048 -0.191721
|
|
p 2.904042 0.045538
|
|
p 5.820001 -0.003600
|
|
p 11.663885 0.000205
|
|
1
|
|
p 0.083068 1.000000
|
|
1
|
|
p 0.468540 1.000000
|
|
1
|
|
d 0.156856 1.000000
|
|
1
|
|
d 0.310218 1.000000
|
|
1
|
|
f 0.355218 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'I','Element Symbol: I
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -11.178777
|
|
CCSD(T)-Energy: -11.270900
|
|
9
|
|
s 0.093293 0.205902
|
|
s 0.193211 0.623144
|
|
s 0.400142 0.491788
|
|
s 0.828698 -0.113418
|
|
s 1.716243 -0.678442
|
|
s 3.554356 0.356660
|
|
s 7.361107 -0.078676
|
|
s 15.244927 0.013475
|
|
s 31.572396 -0.001859
|
|
1
|
|
s 0.047406 1.000000
|
|
9
|
|
p 0.056487 0.112792
|
|
p 0.113038 0.317009
|
|
p 0.226204 0.456514
|
|
p 0.452663 0.284746
|
|
p 0.905837 -0.012076
|
|
p 1.812697 -0.230182
|
|
p 3.627439 0.082214
|
|
p 7.258973 -0.012492
|
|
p 14.526139 0.001285
|
|
1
|
|
p 0.088978 1.000000
|
|
1
|
|
d 0.269408 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'I','Element Symbol: I
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -11.180081
|
|
CCSD(T)-Energy: -11.325501
|
|
9
|
|
s 0.093293 0.205902
|
|
s 0.193211 0.623144
|
|
s 0.400142 0.491788
|
|
s 0.828698 -0.113418
|
|
s 1.716243 -0.678442
|
|
s 3.554356 0.356660
|
|
s 7.361107 -0.078676
|
|
s 15.244927 0.013475
|
|
s 31.572396 -0.001859
|
|
1
|
|
s 0.130955 1.000000
|
|
1
|
|
s 0.352610 1.000000
|
|
9
|
|
p 0.056487 0.112792
|
|
p 0.113038 0.317009
|
|
p 0.226204 0.456514
|
|
p 0.452663 0.284746
|
|
p 0.905837 -0.012076
|
|
p 1.812697 -0.230182
|
|
p 3.627439 0.082214
|
|
p 7.258973 -0.012492
|
|
p 14.526139 0.001285
|
|
1
|
|
p 0.107932 1.000000
|
|
1
|
|
p 0.587427 1.000000
|
|
1
|
|
d 0.189832 1.000000
|
|
1
|
|
d 0.346633 1.000000
|
|
1
|
|
f 0.430486 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Xe','Element Symbol: Xe
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -15.276046
|
|
CCSD(T)-Energy: -15.367146
|
|
9
|
|
s 0.102640 0.191464
|
|
s 0.213839 0.622770
|
|
s 0.445507 0.534309
|
|
s 0.928158 -0.198001
|
|
s 1.933703 -0.566409
|
|
s 4.028632 0.286498
|
|
s 8.393159 -0.056363
|
|
s 17.486112 0.008649
|
|
s 36.430159 -0.001133
|
|
1
|
|
s 0.476026 1.000000
|
|
9
|
|
p 0.064650 0.098971
|
|
p 0.128837 0.311502
|
|
p 0.256753 0.460882
|
|
p 0.511669 0.309078
|
|
p 1.019678 -0.040260
|
|
p 2.032062 -0.202851
|
|
p 4.049587 0.067000
|
|
p 8.070204 -0.008468
|
|
p 16.082675 0.000710
|
|
1
|
|
p 0.404825 1.000000
|
|
1
|
|
d 0.299432 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Xe','Element Symbol: Xe
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -15.276046
|
|
CCSD(T)-Energy: -15.445559
|
|
9
|
|
s 0.102640 0.191464
|
|
s 0.213839 0.622770
|
|
s 0.445507 0.534309
|
|
s 0.928158 -0.198001
|
|
s 1.933703 -0.566409
|
|
s 4.028632 0.286498
|
|
s 8.393159 -0.056363
|
|
s 17.486112 0.008649
|
|
s 36.430159 -0.001133
|
|
1
|
|
s 0.141271 1.000000
|
|
1
|
|
s 0.525354 1.000000
|
|
9
|
|
p 0.064650 0.098971
|
|
p 0.128837 0.311502
|
|
p 0.256753 0.460882
|
|
p 0.511669 0.309078
|
|
p 1.019678 -0.040260
|
|
p 2.032062 -0.202851
|
|
p 4.049587 0.067000
|
|
p 8.070204 -0.008468
|
|
p 16.082675 0.000710
|
|
1
|
|
p 0.129211 1.000000
|
|
1
|
|
p 0.655418 1.000000
|
|
1
|
|
d 0.226214 1.000000
|
|
1
|
|
d 0.397375 1.000000
|
|
1
|
|
f 0.496836 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Cs','Element Symbol: Cs
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.127674
|
|
CCSD(T)-Energy: -0.127674
|
|
9
|
|
s 0.011442 0.303329
|
|
s 0.025922 0.824883
|
|
s 0.058728 0.058011
|
|
s 0.133054 -0.209752
|
|
s 0.301446 -0.290149
|
|
s 0.682952 0.194247
|
|
s 1.547285 -0.052400
|
|
s 3.505507 0.010597
|
|
s 7.942027 -0.001633
|
|
1
|
|
s 0.031425 1.000000
|
|
9
|
|
p 0.008763 0.107173
|
|
p 0.019961 0.250585
|
|
p 0.045467 -0.348843
|
|
p 0.103563 0.160806
|
|
p 0.235895 -0.011956
|
|
p 0.537318 -0.001447
|
|
p 1.223896 -0.000973
|
|
p 2.787774 0.000658
|
|
p 6.349954 -0.000179
|
|
1
|
|
p 0.187114 1.000000
|
|
1
|
|
d 0.105800 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cs','Element Symbol: Cs
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.127674
|
|
CCSD(T)-Energy: -0.127674
|
|
9
|
|
s 0.011442 0.303329
|
|
s 0.025922 0.824883
|
|
s 0.058728 0.058011
|
|
s 0.133054 -0.209752
|
|
s 0.301446 -0.290149
|
|
s 0.682952 0.194247
|
|
s 1.547285 -0.052400
|
|
s 3.505507 0.010597
|
|
s 7.942027 -0.001633
|
|
1
|
|
s 0.030554 1.000000
|
|
1
|
|
s 0.113847 1.000000
|
|
9
|
|
p 0.008763 0.107173
|
|
p 0.019961 0.250585
|
|
p 0.045467 -0.348843
|
|
p 0.103563 0.160806
|
|
p 0.235895 -0.011956
|
|
p 0.537318 -0.001447
|
|
p 1.223896 -0.000973
|
|
p 2.787774 0.000658
|
|
p 6.349954 -0.000179
|
|
1
|
|
p 0.014390 1.000000
|
|
1
|
|
p 0.116111 1.000000
|
|
1
|
|
d 0.055589 1.000000
|
|
1
|
|
d 0.241832 1.000000
|
|
1
|
|
f 0.180414 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ba','Element Symbol: Ba
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.610170
|
|
CCSD(T)-Energy: -1.675304
|
|
9
|
|
s 0.026951 0.124528
|
|
s 0.061991 0.149294
|
|
s 0.142589 0.000545
|
|
s 0.327978 -0.296677
|
|
s 0.754402 0.159361
|
|
s 1.735248 -0.038868
|
|
s 3.991352 0.007982
|
|
s 9.180759 -0.001801
|
|
s 21.117236 0.000323
|
|
1
|
|
s 0.074407 1.000000
|
|
9
|
|
p 0.004072 0.001465
|
|
p 0.009364 -0.008152
|
|
p 0.021535 0.082879
|
|
p 0.049525 0.134238
|
|
p 0.113895 0.044910
|
|
p 0.261930 -0.204506
|
|
p 0.602371 0.071512
|
|
p 1.385297 -0.012600
|
|
p 3.185823 0.001672
|
|
1
|
|
p 0.082723 1.000000
|
|
1
|
|
d 0.290433 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ba','Element Symbol: Ba
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.614237
|
|
CCSD(T)-Energy: -1.682836
|
|
9
|
|
s 0.026951 0.124528
|
|
s 0.061991 0.149294
|
|
s 0.142589 0.000545
|
|
s 0.327978 -0.296677
|
|
s 0.754402 0.159361
|
|
s 1.735248 -0.038868
|
|
s 3.991352 0.007982
|
|
s 9.180759 -0.001801
|
|
s 21.117236 0.000323
|
|
1
|
|
s 0.046036 1.000000
|
|
1
|
|
s 0.358001 1.000000
|
|
9
|
|
p 0.004072 0.001465
|
|
p 0.009364 -0.008152
|
|
p 0.021535 0.082879
|
|
p 0.049525 0.134238
|
|
p 0.113895 0.044910
|
|
p 0.261930 -0.204506
|
|
p 0.602371 0.071512
|
|
p 1.385297 -0.012600
|
|
p 3.185823 0.001672
|
|
1
|
|
p 0.179177 1.000000
|
|
1
|
|
p 0.108351 1.000000
|
|
1
|
|
d 0.083501 1.000000
|
|
1
|
|
d 0.336189 1.000000
|
|
1
|
|
f 0.166563 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Tl','Element Symbol: Tl
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.885092
|
|
CCSD(T)-Energy: -1.914322
|
|
9
|
|
s 0.062145 0.342000
|
|
s 0.123848 0.545081
|
|
s 0.246813 0.349532
|
|
s 0.491866 0.191962
|
|
s 0.980226 -1.133349
|
|
s 1.953465 0.667322
|
|
s 3.893007 -0.183402
|
|
s 7.758267 0.036089
|
|
s 15.461238 -0.005048
|
|
1
|
|
s 0.093384 1.000000
|
|
9
|
|
p 0.026802 0.849514
|
|
p 0.054580 -0.193930
|
|
p 0.111148 0.480000
|
|
p 0.226344 -0.014563
|
|
p 0.460933 0.099645
|
|
p 0.938656 -0.202294
|
|
p 1.911505 0.080577
|
|
p 3.892639 -0.016631
|
|
p 7.927075 0.002321
|
|
1
|
|
p 0.022400 1.000000
|
|
1
|
|
d 0.118701 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Tl','Element Symbol: Tl
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.882960
|
|
CCSD(T)-Energy: -1.920596
|
|
9
|
|
s 0.062145 0.342000
|
|
s 0.123848 0.545081
|
|
s 0.246813 0.349532
|
|
s 0.491866 0.191962
|
|
s 0.980226 -1.133349
|
|
s 1.953465 0.667322
|
|
s 3.893007 -0.183402
|
|
s 7.758267 0.036089
|
|
s 15.461238 -0.005048
|
|
1
|
|
s 0.068675 1.000000
|
|
1
|
|
s 0.224321 1.000000
|
|
9
|
|
p 0.026802 0.849514
|
|
p 0.054580 -0.193930
|
|
p 0.111148 0.480000
|
|
p 0.226344 -0.014563
|
|
p 0.460933 0.099645
|
|
p 0.938656 -0.202294
|
|
p 1.911505 0.080577
|
|
p 3.892639 -0.016631
|
|
p 7.927075 0.002321
|
|
1
|
|
p 0.028046 1.000000
|
|
1
|
|
p 0.141424 1.000000
|
|
1
|
|
d 0.149051 1.000000
|
|
1
|
|
d 0.594749 1.000000
|
|
1
|
|
f 0.231618 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Pb','Element Symbol: Pb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.307080
|
|
CCSD(T)-Energy: -3.347796
|
|
9
|
|
s 0.073981 0.324264
|
|
s 0.147087 0.571155
|
|
s 0.292431 0.374051
|
|
s 0.581400 0.124749
|
|
s 1.155914 -1.112721
|
|
s 2.298139 0.681231
|
|
s 4.569061 -0.191716
|
|
s 9.084013 0.037806
|
|
s 18.060446 -0.005225
|
|
1
|
|
s 0.027053 1.000000
|
|
9
|
|
p 0.036515 0.171402
|
|
p 0.072248 0.355473
|
|
p 0.142946 0.438265
|
|
p 0.282828 0.182315
|
|
p 0.559594 0.038526
|
|
p 1.107191 -0.295227
|
|
p 2.190647 0.129708
|
|
p 4.334333 -0.025877
|
|
p 8.575748 0.003106
|
|
1
|
|
p 0.050333 1.000000
|
|
1
|
|
d 0.143903 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Pb','Element Symbol: Pb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.307077
|
|
CCSD(T)-Energy: -3.359866
|
|
9
|
|
s 0.073981 0.324264
|
|
s 0.147087 0.571155
|
|
s 0.292431 0.374051
|
|
s 0.581400 0.124749
|
|
s 1.155914 -1.112721
|
|
s 2.298139 0.681231
|
|
s 4.569061 -0.191716
|
|
s 9.084013 0.037806
|
|
s 18.060446 -0.005225
|
|
1
|
|
s 0.093738 1.000000
|
|
1
|
|
s 0.216294 1.000000
|
|
9
|
|
p 0.036515 0.171402
|
|
p 0.072248 0.355473
|
|
p 0.142946 0.438265
|
|
p 0.282828 0.182315
|
|
p 0.559594 0.038526
|
|
p 1.107191 -0.295227
|
|
p 2.190647 0.129708
|
|
p 4.334333 -0.025877
|
|
p 8.575748 0.003106
|
|
1
|
|
p 0.364049 1.000000
|
|
1
|
|
p 0.064386 1.000000
|
|
1
|
|
d 0.172323 1.000000
|
|
1
|
|
d 0.607293 1.000000
|
|
1
|
|
f 0.238404 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Bi','Element Symbol: Bi
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.265446
|
|
CCSD(T)-Energy: -5.312492
|
|
9
|
|
s 0.082248 0.282386
|
|
s 0.164490 0.593494
|
|
s 0.328968 0.424216
|
|
s 0.657912 0.038472
|
|
s 1.315777 -0.999227
|
|
s 2.631462 0.598472
|
|
s 5.262739 -0.160394
|
|
s 10.525107 0.030465
|
|
s 21.049473 -0.004168
|
|
1
|
|
s 0.033232 1.000000
|
|
9
|
|
p 0.044793 0.143664
|
|
p 0.087289 0.347153
|
|
p 0.170104 0.460130
|
|
p 0.331490 0.210922
|
|
p 0.645988 0.005175
|
|
p 1.258866 -0.293261
|
|
p 2.453207 0.131047
|
|
p 4.780671 -0.025394
|
|
p 9.316301 0.002893
|
|
1
|
|
p 0.061071 1.000000
|
|
1
|
|
d 0.168534 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Bi','Element Symbol: Bi
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.265442
|
|
CCSD(T)-Energy: -5.331111
|
|
9
|
|
s 0.082248 0.282386
|
|
s 0.164490 0.593494
|
|
s 0.328968 0.424216
|
|
s 0.657912 0.038472
|
|
s 1.315777 -0.999227
|
|
s 2.631462 0.598472
|
|
s 5.262739 -0.160394
|
|
s 10.525107 0.030465
|
|
s 21.049473 -0.004168
|
|
1
|
|
s 0.106821 1.000000
|
|
1
|
|
s 0.302685 1.000000
|
|
9
|
|
p 0.044793 0.143664
|
|
p 0.087289 0.347153
|
|
p 0.170104 0.460130
|
|
p 0.331490 0.210922
|
|
p 0.645988 0.005175
|
|
p 1.258866 -0.293261
|
|
p 2.453207 0.131047
|
|
p 4.780671 -0.025394
|
|
p 9.316301 0.002893
|
|
1
|
|
p 0.418167 1.000000
|
|
1
|
|
p 0.080749 1.000000
|
|
1
|
|
d 0.202607 1.000000
|
|
1
|
|
d 0.774412 1.000000
|
|
1
|
|
f 0.256449 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Po','Element Symbol: Po
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -7.719173
|
|
CCSD(T)-Energy: -7.776804
|
|
9
|
|
s 0.088283 0.231892
|
|
s 0.178248 0.604604
|
|
s 0.359891 0.486838
|
|
s 0.726636 -0.020877
|
|
s 1.467111 -0.915693
|
|
s 2.962164 0.530287
|
|
s 5.980742 -0.134624
|
|
s 12.075388 0.024651
|
|
s 24.380753 -0.003353
|
|
1
|
|
s 0.037768 1.000000
|
|
9
|
|
p 0.044924 0.081132
|
|
p 0.089086 0.312154
|
|
p 0.176659 0.485758
|
|
p 0.350319 0.289954
|
|
p 0.694690 -0.005099
|
|
p 1.377585 -0.290284
|
|
p 2.731780 0.120724
|
|
p 5.417177 -0.021788
|
|
p 10.742374 0.002411
|
|
1
|
|
p 0.062466 1.000000
|
|
1
|
|
d 0.180317 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Po','Element Symbol: Po
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -7.720131
|
|
CCSD(T)-Energy: -7.811554
|
|
9
|
|
s 0.088283 0.231892
|
|
s 0.178248 0.604604
|
|
s 0.359891 0.486838
|
|
s 0.726636 -0.020877
|
|
s 1.467111 -0.915693
|
|
s 2.962164 0.530287
|
|
s 5.980742 -0.134624
|
|
s 12.075388 0.024651
|
|
s 24.380753 -0.003353
|
|
1
|
|
s 0.121540 1.000000
|
|
1
|
|
s 0.294130 1.000000
|
|
9
|
|
p 0.044924 0.081132
|
|
p 0.089086 0.312154
|
|
p 0.176659 0.485758
|
|
p 0.350319 0.289954
|
|
p 0.694690 -0.005099
|
|
p 1.377585 -0.290284
|
|
p 2.731780 0.120724
|
|
p 5.417177 -0.021788
|
|
p 10.742374 0.002411
|
|
1
|
|
p 0.085474 1.000000
|
|
1
|
|
p 0.447719 1.000000
|
|
1
|
|
d 0.223321 1.000000
|
|
1
|
|
d 0.766801 1.000000
|
|
1
|
|
f 0.260178 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'At','Element Symbol: At
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -10.819016
|
|
CCSD(T)-Energy: -10.889430
|
|
9
|
|
s 0.100143 0.225290
|
|
s 0.199361 0.601541
|
|
s 0.396881 0.515609
|
|
s 0.790095 -0.010167
|
|
s 1.572891 -0.996102
|
|
s 3.131250 0.588717
|
|
s 6.233573 -0.152415
|
|
s 12.409558 0.028000
|
|
s 24.704472 -0.003759
|
|
1
|
|
s 0.042701 1.000000
|
|
9
|
|
p 0.053678 0.126224
|
|
p 0.104254 0.308300
|
|
p 0.202485 0.458455
|
|
p 0.393270 0.283998
|
|
p 0.763818 0.007241
|
|
p 1.483503 -0.319237
|
|
p 2.881292 0.136193
|
|
p 5.596107 -0.024849
|
|
p 10.868879 0.002680
|
|
1
|
|
p 0.074570 1.000000
|
|
1
|
|
d 0.204779 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'At','Element Symbol: At
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -10.820093
|
|
CCSD(T)-Energy: -10.936769
|
|
9
|
|
s 0.100143 0.225290
|
|
s 0.199361 0.601541
|
|
s 0.396881 0.515609
|
|
s 0.790095 -0.010167
|
|
s 1.572891 -0.996102
|
|
s 3.131250 0.588717
|
|
s 6.233573 -0.152415
|
|
s 12.409558 0.028000
|
|
s 24.704472 -0.003759
|
|
1
|
|
s 0.126317 1.000000
|
|
1
|
|
s 0.348625 1.000000
|
|
9
|
|
p 0.053678 0.126224
|
|
p 0.104254 0.308300
|
|
p 0.202485 0.458455
|
|
p 0.393270 0.283998
|
|
p 0.763818 0.007241
|
|
p 1.483503 -0.319237
|
|
p 2.881292 0.136193
|
|
p 5.596107 -0.024849
|
|
p 10.868879 0.002680
|
|
1
|
|
p 0.505772 1.000000
|
|
1
|
|
p 0.098494 1.000000
|
|
1
|
|
d 0.251072 1.000000
|
|
1
|
|
d 0.812390 1.000000
|
|
1
|
|
f 0.303469 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Rn','Element Symbol: Rn
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -14.624183
|
|
CCSD(T)-Energy: -14.692789
|
|
9
|
|
s 0.107979 0.206817
|
|
s 0.216651 0.608890
|
|
s 0.434692 0.544015
|
|
s 0.872173 -0.082252
|
|
s 1.749941 -0.878709
|
|
s 3.511108 0.506465
|
|
s 7.044740 -0.124315
|
|
s 14.134673 0.021988
|
|
s 28.360021 -0.002930
|
|
1
|
|
s 0.459987 1.000000
|
|
9
|
|
p 0.061896 0.115991
|
|
p 0.119480 0.305963
|
|
p 0.230636 0.465939
|
|
p 0.445207 0.298902
|
|
p 0.859401 -0.018422
|
|
p 1.658936 -0.304231
|
|
p 3.202311 0.129646
|
|
p 6.181551 -0.022935
|
|
p 11.932499 0.002383
|
|
1
|
|
p 0.365679 1.000000
|
|
1
|
|
d 0.226604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rn','Element Symbol: Rn
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -14.624183
|
|
CCSD(T)-Energy: -14.758992
|
|
9
|
|
s 0.107979 0.206817
|
|
s 0.216651 0.608890
|
|
s 0.434692 0.544015
|
|
s 0.872173 -0.082252
|
|
s 1.749941 -0.878709
|
|
s 3.511108 0.506465
|
|
s 7.044740 -0.124315
|
|
s 14.134673 0.021988
|
|
s 28.360021 -0.002930
|
|
1
|
|
s 0.139908 1.000000
|
|
1
|
|
s 0.407257 1.000000
|
|
9
|
|
p 0.061896 0.115991
|
|
p 0.119480 0.305963
|
|
p 0.230636 0.465939
|
|
p 0.445207 0.298902
|
|
p 0.859401 -0.018422
|
|
p 1.658936 -0.304231
|
|
p 3.202311 0.129646
|
|
p 6.181551 -0.022935
|
|
p 11.932499 0.002383
|
|
1
|
|
p 0.571486 1.000000
|
|
1
|
|
p 0.116353 1.000000
|
|
1
|
|
d 0.282444 1.000000
|
|
1
|
|
d 0.826899 1.000000
|
|
1
|
|
f 0.343560 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'H','Element Symbol: H
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.499045
|
|
CCSD(T)-Energy: -0.499045
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.170483 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'H','Element Symbol: H
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.499043
|
|
CCSD(T)-Energy: -0.499043
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.170654 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.495357 1.000000
|
|
1
|
|
d 0.955745 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'H','Element Symbol: H
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.499916
|
|
CCSD(T)-Energy: -0.499916
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.120599 1.000000
|
|
1
|
|
s 0.404783 1.000000
|
|
1
|
|
s 0.715129 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.774536 1.000000
|
|
1
|
|
p 0.263038 1.000000
|
|
1
|
|
d 2.315883 1.000000
|
|
1
|
|
d 0.636656 1.000000
|
|
1
|
|
f 1.130819 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'H','Element Symbol: H
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.499905
|
|
CCSD(T)-Energy: -0.499905
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.122344 1.000000
|
|
1
|
|
s 0.402892 1.000000
|
|
1
|
|
s 0.715047 1.000000
|
|
1
|
|
s 1.379838 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.784765 1.000000
|
|
1
|
|
p 0.173606 1.000000
|
|
1
|
|
p 0.513665 1.000000
|
|
1
|
|
d 2.917388 1.000000
|
|
1
|
|
d 0.466379 1.000000
|
|
1
|
|
d 1.132171 1.000000
|
|
1
|
|
f 1.649608 1.000000
|
|
1
|
|
f 0.793185 1.000000
|
|
1
|
|
g 1.606813 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'He','Element Symbol: He
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.878934
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.321750 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'He','Element Symbol: He
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.898728
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.667868 1.000000
|
|
1
|
|
s 0.224485 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 1.492028 1.000000
|
|
1
|
|
d 1.913792 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'He','Element Symbol: He
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.902207
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.937228 1.000000
|
|
1
|
|
s 1.223567 1.000000
|
|
1
|
|
s 0.229163 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 3.888767 1.000000
|
|
1
|
|
p 1.015492 1.000000
|
|
1
|
|
d 0.939402 1.000000
|
|
1
|
|
d 3.054371 1.000000
|
|
1
|
|
f 1.021427 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'He','Element Symbol: He
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.902789
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 1.324312 1.000000
|
|
1
|
|
s 0.876976 1.000000
|
|
1
|
|
s 0.294075 1.000000
|
|
1
|
|
s 0.116506 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 6.741009 1.000000
|
|
1
|
|
p 2.647340 1.000000
|
|
1
|
|
p 0.893850 1.000000
|
|
1
|
|
d 1.842278 1.000000
|
|
1
|
|
d 2.175208 1.000000
|
|
1
|
|
d 4.285515 1.000000
|
|
1
|
|
f 0.749734 1.000000
|
|
1
|
|
f 1.632074 1.000000
|
|
1
|
|
g 0.623669 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Li','Element Symbol: Li
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.195611
|
|
CCSD(T)-Energy: -0.195611
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.103721 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.070391 1.000000
|
|
1
|
|
d 0.110720 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Li','Element Symbol: Li
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.196093
|
|
CCSD(T)-Energy: -0.196093
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.026170 1.000000
|
|
1
|
|
s 0.132259 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.052959 1.000000
|
|
1
|
|
p 0.110075 1.000000
|
|
1
|
|
d 0.067795 1.000000
|
|
1
|
|
d 0.177140 1.000000
|
|
1
|
|
f 0.180758 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Li','Element Symbol: Li
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.196307
|
|
CCSD(T)-Energy: -0.196307
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.024834 1.000000
|
|
1
|
|
s 0.109770 1.000000
|
|
1
|
|
s 0.519693 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.070662 1.000000
|
|
1
|
|
p 0.115823 1.000000
|
|
1
|
|
p 0.207505 1.000000
|
|
1
|
|
d 0.029817 1.000000
|
|
1
|
|
d 0.089353 1.000000
|
|
1
|
|
d 0.214990 1.000000
|
|
1
|
|
f 0.099930 1.000000
|
|
1
|
|
f 0.240323 1.000000
|
|
1
|
|
g 0.199570 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Li','Element Symbol: Li
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.196315
|
|
CCSD(T)-Energy: -0.196315
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.025010 1.000000
|
|
1
|
|
s 0.104917 1.000000
|
|
1
|
|
s 0.670681 1.000000
|
|
1
|
|
s 1.004881 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.081041 1.000000
|
|
1
|
|
p 0.138470 1.000000
|
|
1
|
|
p 0.404355 1.000000
|
|
1
|
|
p 0.806184 1.000000
|
|
1
|
|
d 0.065574 1.000000
|
|
1
|
|
d 0.835758 1.000000
|
|
1
|
|
d 0.161784 1.000000
|
|
1
|
|
d 0.986350 1.000000
|
|
1
|
|
f 0.152988 1.000000
|
|
1
|
|
f 0.420698 1.000000
|
|
1
|
|
f 0.856748 1.000000
|
|
1
|
|
g 0.254479 1.000000
|
|
1
|
|
g 0.457496 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Be','Element Symbol: Be
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.956838
|
|
CCSD(T)-Energy: -1.000525
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.239392 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.222969 1.000000
|
|
1
|
|
d 0.217340 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Be','Element Symbol: Be
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.961729
|
|
CCSD(T)-Energy: -1.008436
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.060913 1.000000
|
|
1
|
|
s 0.357735 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.728274 1.000000
|
|
1
|
|
p 0.165173 1.000000
|
|
1
|
|
d 0.113241 1.000000
|
|
1
|
|
d 0.305198 1.000000
|
|
1
|
|
f 0.272841 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Be','Element Symbol: Be
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.961844
|
|
CCSD(T)-Energy: -1.009630
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.012287 1.000000
|
|
1
|
|
s 0.175341 1.000000
|
|
1
|
|
s 1.244398 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.317061 1.000000
|
|
1
|
|
p 1.585739 1.000000
|
|
1
|
|
p 0.108346 1.000000
|
|
1
|
|
d 0.125228 1.000000
|
|
1
|
|
d 0.801065 1.000000
|
|
1
|
|
d 0.301656 1.000000
|
|
1
|
|
f 0.153439 1.000000
|
|
1
|
|
f 0.377536 1.000000
|
|
1
|
|
g 0.338801 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Be','Element Symbol: Be
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.961942
|
|
CCSD(T)-Energy: -1.009970
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.012778 1.000000
|
|
1
|
|
s 0.108807 1.000000
|
|
1
|
|
s 0.216157 1.000000
|
|
1
|
|
s 1.207279 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.072561 1.000000
|
|
1
|
|
p 0.501715 1.000000
|
|
1
|
|
p 0.184471 1.000000
|
|
1
|
|
p 2.128672 1.000000
|
|
1
|
|
d 0.090175 1.000000
|
|
1
|
|
d 0.743653 1.000000
|
|
1
|
|
d 0.238494 1.000000
|
|
1
|
|
d 0.933001 1.000000
|
|
1
|
|
f 0.129140 1.000000
|
|
1
|
|
f 0.299150 1.000000
|
|
1
|
|
f 0.739023 1.000000
|
|
1
|
|
g 0.316080 1.000000
|
|
1
|
|
g 0.863442 1.000000
|
|
1
|
|
h 0.409080 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'B','Element Symbol: B
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -2.543713
|
|
CCSD(T)-Energy: -2.608984
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.082513 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.086803 1.000000
|
|
1
|
|
d 0.349879 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'B','Element Symbol: B
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -2.543736
|
|
CCSD(T)-Energy: -2.617159
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.626026 1.000000
|
|
1
|
|
s 0.092094 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.082056 1.000000
|
|
1
|
|
p 0.235016 1.000000
|
|
1
|
|
d 0.207316 1.000000
|
|
1
|
|
d 0.699153 1.000000
|
|
1
|
|
f 0.478872 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'B','Element Symbol: B
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -2.543755
|
|
CCSD(T)-Energy: -2.618972
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.082968 1.000000
|
|
1
|
|
s 0.305133 1.000000
|
|
1
|
|
s 0.422217 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.066445 1.000000
|
|
1
|
|
p 0.196614 1.000000
|
|
1
|
|
p 0.447031 1.000000
|
|
1
|
|
d 0.149100 1.000000
|
|
1
|
|
d 0.410733 1.000000
|
|
1
|
|
d 1.142614 1.000000
|
|
1
|
|
f 0.315902 1.000000
|
|
1
|
|
f 0.870011 1.000000
|
|
1
|
|
g 0.710746 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'B','Element Symbol: B
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -2.543756
|
|
CCSD(T)-Energy: -2.619409
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.070664 1.000000
|
|
1
|
|
s 0.170896 1.000000
|
|
1
|
|
s 0.375720 1.000000
|
|
1
|
|
s 0.614105 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.057917 1.000000
|
|
1
|
|
p 0.143772 1.000000
|
|
1
|
|
p 0.436327 1.000000
|
|
1
|
|
p 0.566611 1.000000
|
|
1
|
|
d 0.134838 1.000000
|
|
1
|
|
d 0.380163 1.000000
|
|
1
|
|
d 0.808233 1.000000
|
|
1
|
|
d 1.022256 1.000000
|
|
1
|
|
f 0.272717 1.000000
|
|
1
|
|
f 0.799174 1.000000
|
|
1
|
|
f 1.002171 1.000000
|
|
1
|
|
g 0.486131 1.000000
|
|
1
|
|
g 0.824366 1.000000
|
|
1
|
|
h 0.632779 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'C','Element Symbol: C
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.328990
|
|
CCSD(T)-Energy: -5.409230
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.127852 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.149161 1.000000
|
|
1
|
|
d 0.561161 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'C','Element Symbol: C
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.329011
|
|
CCSD(T)-Energy: -5.427351
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.921552 1.000000
|
|
1
|
|
s 0.132800 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.126772 1.000000
|
|
1
|
|
p 0.376742 1.000000
|
|
1
|
|
d 0.329486 1.000000
|
|
1
|
|
d 1.141611 1.000000
|
|
1
|
|
f 0.773485 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'C','Element Symbol: C
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -5.329029
|
|
CCSD(T)-Energy: -5.431486
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.109576 1.000000
|
|
1
|
|
s 0.846879 1.000000
|
|
1
|
|
s 0.269659 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.105389 1.000000
|
|
1
|
|
p 0.313254 1.000000
|
|
1
|
|
p 0.804681 1.000000
|
|
1
|
|
d 0.240171 1.000000
|
|
1
|
|
d 0.684884 1.000000
|
|
1
|
|
d 2.013760 1.000000
|
|
1
|
|
f 0.457302 1.000000
|
|
1
|
|
f 1.324930 1.000000
|
|
1
|
|
g 1.034180 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'C','Element Symbol: C
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -5.329030
|
|
CCSD(T)-Energy: -5.432494
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.098302 1.000000
|
|
1
|
|
s 0.232034 1.000000
|
|
1
|
|
s 0.744448 1.000000
|
|
1
|
|
s 1.009914 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.084047 1.000000
|
|
1
|
|
p 0.216618 1.000000
|
|
1
|
|
p 0.576869 1.000000
|
|
1
|
|
p 1.006252 1.000000
|
|
1
|
|
d 0.206619 1.000000
|
|
1
|
|
d 0.606933 1.000000
|
|
1
|
|
d 1.001526 1.000000
|
|
1
|
|
d 1.504882 1.000000
|
|
1
|
|
f 0.400573 1.000000
|
|
1
|
|
f 1.099564 1.000000
|
|
1
|
|
f 1.501091 1.000000
|
|
1
|
|
g 0.797648 1.000000
|
|
1
|
|
g 1.401343 1.000000
|
|
1
|
|
h 1.001703 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'N','Element Symbol: N
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.760290
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.175123 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.223042 1.000000
|
|
1
|
|
d 0.832058 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'N','Element Symbol: N
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.790402
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 1.202183 1.000000
|
|
1
|
|
s 0.163243 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.170104 1.000000
|
|
1
|
|
p 0.517547 1.000000
|
|
1
|
|
d 0.483567 1.000000
|
|
1
|
|
d 1.712416 1.000000
|
|
1
|
|
f 1.093097 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'N','Element Symbol: N
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.797800
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.135764 1.000000
|
|
1
|
|
s 0.310826 1.000000
|
|
1
|
|
s 1.625001 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.140736 1.000000
|
|
1
|
|
p 0.413103 1.000000
|
|
1
|
|
p 1.020750 1.000000
|
|
1
|
|
d 0.346233 1.000000
|
|
1
|
|
d 1.009895 1.000000
|
|
1
|
|
d 3.028459 1.000000
|
|
1
|
|
f 0.691129 1.000000
|
|
1
|
|
f 2.024747 1.000000
|
|
1
|
|
g 1.357512 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'N','Element Symbol: N
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.799731
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.115320 1.000000
|
|
1
|
|
s 0.286632 1.000000
|
|
1
|
|
s 0.702011 1.000000
|
|
1
|
|
s 1.532221 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.120601 1.000000
|
|
1
|
|
p 0.322697 1.000000
|
|
1
|
|
p 0.978538 1.000000
|
|
1
|
|
p 1.272759 1.000000
|
|
1
|
|
d 0.305579 1.000000
|
|
1
|
|
d 0.891436 1.000000
|
|
1
|
|
d 1.542532 1.000000
|
|
1
|
|
d 2.798122 1.000000
|
|
1
|
|
f 0.587676 1.000000
|
|
1
|
|
f 1.592967 1.000000
|
|
1
|
|
f 2.443045 1.000000
|
|
1
|
|
g 1.038637 1.000000
|
|
1
|
|
g 2.842018 1.000000
|
|
1
|
|
h 2.272542 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'O','Element Symbol: O
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -15.705942
|
|
CCSD(T)-Energy: -15.829790
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.258551 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.267865 1.000000
|
|
1
|
|
d 1.232753 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'O','Element Symbol: O
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -15.708001
|
|
CCSD(T)-Energy: -15.882045
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 1.686633 1.000000
|
|
1
|
|
s 0.237997 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.184696 1.000000
|
|
1
|
|
p 0.600621 1.000000
|
|
1
|
|
d 0.669340 1.000000
|
|
1
|
|
d 2.404278 1.000000
|
|
1
|
|
f 1.423104 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'O','Element Symbol: O
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -15.708382
|
|
CCSD(T)-Energy: -15.897021
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.224380 1.000000
|
|
1
|
|
s 0.843157 1.000000
|
|
1
|
|
s 1.351771 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.148562 1.000000
|
|
1
|
|
p 0.452364 1.000000
|
|
1
|
|
p 1.106737 1.000000
|
|
1
|
|
d 0.455711 1.000000
|
|
1
|
|
d 1.344331 1.000000
|
|
1
|
|
d 4.008867 1.000000
|
|
1
|
|
f 0.876289 1.000000
|
|
1
|
|
f 2.763115 1.000000
|
|
1
|
|
g 1.759081 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'O','Element Symbol: O
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -15.708447
|
|
CCSD(T)-Energy: -15.901660
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.160664 1.000000
|
|
1
|
|
s 0.384526 1.000000
|
|
1
|
|
s 0.935157 1.000000
|
|
1
|
|
s 1.937532 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.130580 1.000000
|
|
1
|
|
p 0.372674 1.000000
|
|
1
|
|
p 1.178227 1.000000
|
|
1
|
|
p 1.589967 1.000000
|
|
1
|
|
d 0.401152 1.000000
|
|
1
|
|
d 1.174596 1.000000
|
|
1
|
|
d 2.823972 1.000000
|
|
1
|
|
d 4.292433 1.000000
|
|
1
|
|
f 0.708666 1.000000
|
|
1
|
|
f 2.006788 1.000000
|
|
1
|
|
f 3.223721 1.000000
|
|
1
|
|
g 1.207657 1.000000
|
|
1
|
|
g 3.584495 1.000000
|
|
1
|
|
h 2.615818 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'F','Element Symbol: F
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -23.937019
|
|
CCSD(T)-Energy: -24.092506
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.344569 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.364831 1.000000
|
|
1
|
|
d 1.722479 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'F','Element Symbol: F
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -23.938224
|
|
CCSD(T)-Energy: -24.163204
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 2.289795 1.000000
|
|
1
|
|
s 0.327712 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.243660 1.000000
|
|
1
|
|
p 0.804181 1.000000
|
|
1
|
|
d 0.900763 1.000000
|
|
1
|
|
d 3.297425 1.000000
|
|
1
|
|
f 1.859274 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'F','Element Symbol: F
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -23.938443
|
|
CCSD(T)-Energy: -24.185741
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.294345 1.000000
|
|
1
|
|
s 1.048012 1.000000
|
|
1
|
|
s 1.705653 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.205805 1.000000
|
|
1
|
|
p 0.647240 1.000000
|
|
1
|
|
p 1.650688 1.000000
|
|
1
|
|
d 0.587354 1.000000
|
|
1
|
|
d 1.724392 1.000000
|
|
1
|
|
d 4.998085 1.000000
|
|
1
|
|
f 1.178147 1.000000
|
|
1
|
|
f 3.694285 1.000000
|
|
1
|
|
g 2.406583 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'F','Element Symbol: F
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -23.938492
|
|
CCSD(T)-Energy: -24.192900
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.191146 1.000000
|
|
1
|
|
s 0.459697 1.000000
|
|
1
|
|
s 1.250265 1.000000
|
|
1
|
|
s 2.542428 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.170574 1.000000
|
|
1
|
|
p 0.489019 1.000000
|
|
1
|
|
p 1.505085 1.000000
|
|
1
|
|
p 2.018698 1.000000
|
|
1
|
|
d 0.517711 1.000000
|
|
1
|
|
d 1.523306 1.000000
|
|
1
|
|
d 3.901897 1.000000
|
|
1
|
|
d 5.603581 1.000000
|
|
1
|
|
f 0.981494 1.000000
|
|
1
|
|
f 2.950321 1.000000
|
|
1
|
|
f 4.297889 1.000000
|
|
1
|
|
g 1.638933 1.000000
|
|
1
|
|
g 4.619953 1.000000
|
|
1
|
|
h 2.963127 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ne','Element Symbol: Ne
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -34.900305
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.455383 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.472224 1.000000
|
|
1
|
|
d 2.371533 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ne','Element Symbol: Ne
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -34.976232
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.317767 1.000000
|
|
1
|
|
s 0.534557 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.294665 1.000000
|
|
1
|
|
p 0.962126 1.000000
|
|
1
|
|
d 1.134063 1.000000
|
|
1
|
|
d 4.161437 1.000000
|
|
1
|
|
f 2.556751 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ne','Element Symbol: Ne
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -35.017566
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.399186 1.000000
|
|
1
|
|
s 1.658402 1.000000
|
|
1
|
|
s 2.261159 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.245215 1.000000
|
|
1
|
|
p 0.757342 1.000000
|
|
1
|
|
p 1.938376 1.000000
|
|
1
|
|
d 0.738131 1.000000
|
|
1
|
|
d 2.188751 1.000000
|
|
1
|
|
d 6.170224 1.000000
|
|
1
|
|
f 1.589986 1.000000
|
|
1
|
|
f 4.849402 1.000000
|
|
1
|
|
g 3.228793 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ne','Element Symbol: Ne
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -35.027534
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.318678 1.000000
|
|
1
|
|
s 0.830178 1.000000
|
|
1
|
|
s 1.591904 1.000000
|
|
1
|
|
s 2.744999 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.218226 1.000000
|
|
1
|
|
p 0.636921 1.000000
|
|
1
|
|
p 1.888191 1.000000
|
|
1
|
|
p 3.020108 1.000000
|
|
1
|
|
d 0.654924 1.000000
|
|
1
|
|
d 1.931502 1.000000
|
|
1
|
|
d 5.027566 1.000000
|
|
1
|
|
d 6.989700 1.000000
|
|
1
|
|
f 1.314297 1.000000
|
|
1
|
|
f 4.065928 1.000000
|
|
1
|
|
f 5.587487 1.000000
|
|
1
|
|
g 2.070925 1.000000
|
|
1
|
|
g 6.073107 1.000000
|
|
1
|
|
h 3.743118 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Na','Element Symbol: Na
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.174227
|
|
CCSD(T)-Energy: -0.174227
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.865135 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.106025 1.000000
|
|
1
|
|
d 0.050790 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Na','Element Symbol: Na
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.181799
|
|
CCSD(T)-Energy: -0.181799
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.067854 1.000000
|
|
1
|
|
s 0.550451 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.089406 1.000000
|
|
1
|
|
p 0.619273 1.000000
|
|
1
|
|
d 0.086920 1.000000
|
|
1
|
|
d 0.693014 1.000000
|
|
1
|
|
f 0.132402 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Na','Element Symbol: Na
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.181980
|
|
CCSD(T)-Energy: -0.181980
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.064915 1.000000
|
|
1
|
|
s 1.134458 1.000000
|
|
1
|
|
s 0.771046 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.059662 1.000000
|
|
1
|
|
p 0.096714 1.000000
|
|
1
|
|
p 0.552976 1.000000
|
|
1
|
|
d 0.046917 1.000000
|
|
1
|
|
d 0.813868 1.000000
|
|
1
|
|
d 0.127780 1.000000
|
|
1
|
|
f 0.129992 1.000000
|
|
1
|
|
f 0.626429 1.000000
|
|
1
|
|
g 0.588778 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Na','Element Symbol: Na
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.182034
|
|
CCSD(T)-Energy: -0.182034
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.063999 1.000000
|
|
1
|
|
s 0.414207 1.000000
|
|
1
|
|
s 0.848058 1.000000
|
|
1
|
|
s 1.097178 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.062027 1.000000
|
|
1
|
|
p 0.098643 1.000000
|
|
1
|
|
p 0.404379 1.000000
|
|
1
|
|
p 0.845826 1.000000
|
|
1
|
|
d 0.058125 1.000000
|
|
1
|
|
d 0.824577 1.000000
|
|
1
|
|
d 0.131674 1.000000
|
|
1
|
|
d 0.979694 1.000000
|
|
1
|
|
f 0.112793 1.000000
|
|
1
|
|
f 0.429471 1.000000
|
|
1
|
|
f 0.848460 1.000000
|
|
1
|
|
g 0.285680 1.000000
|
|
1
|
|
g 0.467702 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Mg','Element Symbol: Mg
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.784324
|
|
CCSD(T)-Energy: -0.816857
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.162370 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.121683 1.000000
|
|
1
|
|
d 0.135526 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Mg','Element Symbol: Mg
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.784579
|
|
CCSD(T)-Energy: -0.819095
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.153453 1.000000
|
|
1
|
|
s 0.673960 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.126917 1.000000
|
|
1
|
|
p 1.118965 1.000000
|
|
1
|
|
d 0.095734 1.000000
|
|
1
|
|
d 0.274572 1.000000
|
|
1
|
|
f 0.148519 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Mg','Element Symbol: Mg
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.784736
|
|
CCSD(T)-Energy: -0.819621
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.023378 1.000000
|
|
1
|
|
s 0.188141 1.000000
|
|
1
|
|
s 0.616205 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.089167 1.000000
|
|
1
|
|
p 0.209210 1.000000
|
|
1
|
|
p 0.846859 1.000000
|
|
1
|
|
d 0.095526 1.000000
|
|
1
|
|
d 0.734089 1.000000
|
|
1
|
|
d 0.233222 1.000000
|
|
1
|
|
f 0.127025 1.000000
|
|
1
|
|
f 0.304907 1.000000
|
|
1
|
|
g 0.192272 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Mg','Element Symbol: Mg
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.784736
|
|
CCSD(T)-Energy: -0.819696
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.023503 1.000000
|
|
1
|
|
s 0.061201 1.000000
|
|
1
|
|
s 0.764885 1.000000
|
|
1
|
|
s 1.054291 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.082386 1.000000
|
|
1
|
|
p 0.177931 1.000000
|
|
1
|
|
p 0.385451 1.000000
|
|
1
|
|
p 0.833239 1.000000
|
|
1
|
|
d 0.102058 1.000000
|
|
1
|
|
d 0.815528 1.000000
|
|
1
|
|
d 0.222855 1.000000
|
|
1
|
|
d 0.973775 1.000000
|
|
1
|
|
f 0.141691 1.000000
|
|
1
|
|
f 0.425441 1.000000
|
|
1
|
|
f 0.847636 1.000000
|
|
1
|
|
g 0.171110 1.000000
|
|
1
|
|
g 0.438459 1.000000
|
|
1
|
|
h 0.360937 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Al','Element Symbol: Al
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.878786
|
|
CCSD(T)-Energy: -1.929382
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.044024 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.206631 1.000000
|
|
1
|
|
d 0.193079 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Al','Element Symbol: Al
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.878829
|
|
CCSD(T)-Energy: -1.936503
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.064303 1.000000
|
|
1
|
|
s 0.371009 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.035607 1.000000
|
|
1
|
|
p 0.090801 1.000000
|
|
1
|
|
d 0.115540 1.000000
|
|
1
|
|
d 0.359082 1.000000
|
|
1
|
|
f 0.254838 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Al','Element Symbol: Al
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -1.878847
|
|
CCSD(T)-Energy: -1.937937
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.058688 1.000000
|
|
1
|
|
s 0.150215 1.000000
|
|
1
|
|
s 0.324193 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.034866 1.000000
|
|
1
|
|
p 0.403929 1.000000
|
|
1
|
|
p 0.084117 1.000000
|
|
1
|
|
d 0.092392 1.000000
|
|
1
|
|
d 0.245212 1.000000
|
|
1
|
|
d 0.726318 1.000000
|
|
1
|
|
f 0.160909 1.000000
|
|
1
|
|
f 0.409285 1.000000
|
|
1
|
|
g 0.352027 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Al','Element Symbol: Al
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -1.878849
|
|
CCSD(T)-Energy: -1.938298
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.056415 1.000000
|
|
1
|
|
s 0.155063 1.000000
|
|
1
|
|
s 0.332041 1.000000
|
|
1
|
|
s 0.725343 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.033949 1.000000
|
|
1
|
|
p 0.083154 1.000000
|
|
1
|
|
p 0.251360 1.000000
|
|
1
|
|
p 0.314422 1.000000
|
|
1
|
|
d 0.088652 1.000000
|
|
1
|
|
d 0.241216 1.000000
|
|
1
|
|
d 0.575129 1.000000
|
|
1
|
|
d 0.989127 1.000000
|
|
1
|
|
f 0.148598 1.000000
|
|
1
|
|
f 0.374850 1.000000
|
|
1
|
|
f 0.781006 1.000000
|
|
1
|
|
g 0.259548 1.000000
|
|
1
|
|
g 0.561381 1.000000
|
|
1
|
|
h 0.328731 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Si','Element Symbol: Si
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.678618
|
|
CCSD(T)-Energy: -3.747344
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.059803 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.081570 1.000000
|
|
1
|
|
d 0.283626 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Si','Element Symbol: Si
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.678653
|
|
CCSD(T)-Energy: -3.762543
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.090113 1.000000
|
|
1
|
|
s 0.507467 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.056148 1.000000
|
|
1
|
|
p 0.146758 1.000000
|
|
1
|
|
d 0.170395 1.000000
|
|
1
|
|
d 0.539756 1.000000
|
|
1
|
|
f 0.352999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Si','Element Symbol: Si
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -3.678670
|
|
CCSD(T)-Energy: -3.765849
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.079900 1.000000
|
|
1
|
|
s 0.206024 1.000000
|
|
1
|
|
s 0.435017 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.054575 1.000000
|
|
1
|
|
p 0.599112 1.000000
|
|
1
|
|
p 0.134681 1.000000
|
|
1
|
|
d 0.133118 1.000000
|
|
1
|
|
d 0.350967 1.000000
|
|
1
|
|
d 1.063961 1.000000
|
|
1
|
|
f 0.211319 1.000000
|
|
1
|
|
f 0.535932 1.000000
|
|
1
|
|
g 0.465365 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Si','Element Symbol: Si
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -3.678671
|
|
CCSD(T)-Energy: -3.766704
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.075500 1.000000
|
|
1
|
|
s 0.196459 1.000000
|
|
1
|
|
s 0.424036 1.000000
|
|
1
|
|
s 0.920486 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.048136 1.000000
|
|
1
|
|
p 0.115813 1.000000
|
|
1
|
|
p 0.238594 1.000000
|
|
1
|
|
p 0.496918 1.000000
|
|
1
|
|
d 0.127945 1.000000
|
|
1
|
|
d 0.353096 1.000000
|
|
1
|
|
d 0.805426 1.000000
|
|
1
|
|
d 1.247695 1.000000
|
|
1
|
|
f 0.172876 1.000000
|
|
1
|
|
f 0.402208 1.000000
|
|
1
|
|
f 0.833081 1.000000
|
|
1
|
|
g 0.299885 1.000000
|
|
1
|
|
g 0.647054 1.000000
|
|
1
|
|
h 0.557542 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'P','Element Symbol: P
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.441694
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.077260 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.113433 1.000000
|
|
1
|
|
d 0.390944 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'P','Element Symbol: P
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.468391
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.115288 1.000000
|
|
1
|
|
s 0.646066 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.076568 1.000000
|
|
1
|
|
p 0.200301 1.000000
|
|
1
|
|
d 0.234543 1.000000
|
|
1
|
|
d 0.753299 1.000000
|
|
1
|
|
f 0.468762 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'P','Element Symbol: P
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.474649
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.098851 1.000000
|
|
1
|
|
s 0.255593 1.000000
|
|
1
|
|
s 0.546057 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.074522 1.000000
|
|
1
|
|
p 0.764539 1.000000
|
|
1
|
|
p 0.182211 1.000000
|
|
1
|
|
d 0.186505 1.000000
|
|
1
|
|
d 0.502400 1.000000
|
|
1
|
|
d 1.576445 1.000000
|
|
1
|
|
f 0.280702 1.000000
|
|
1
|
|
f 0.719161 1.000000
|
|
1
|
|
g 0.599144 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'P','Element Symbol: P
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.476249
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.082092 1.000000
|
|
1
|
|
s 0.195525 1.000000
|
|
1
|
|
s 0.434767 1.000000
|
|
1
|
|
s 1.027573 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.074159 1.000000
|
|
1
|
|
p 0.189382 1.000000
|
|
1
|
|
p 0.470798 1.000000
|
|
1
|
|
p 0.815677 1.000000
|
|
1
|
|
d 0.167800 1.000000
|
|
1
|
|
d 0.457307 1.000000
|
|
1
|
|
d 1.021650 1.000000
|
|
1
|
|
d 1.598720 1.000000
|
|
1
|
|
f 0.214751 1.000000
|
|
1
|
|
f 0.482380 1.000000
|
|
1
|
|
f 0.984966 1.000000
|
|
1
|
|
g 0.406484 1.000000
|
|
1
|
|
g 0.924507 1.000000
|
|
1
|
|
h 0.831913 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'S','Element Symbol: S
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.955307
|
|
CCSD(T)-Energy: -10.063831
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.098454 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.128926 1.000000
|
|
1
|
|
d 0.514135 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'S','Element Symbol: S
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.957145
|
|
CCSD(T)-Energy: -10.114756
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.146642 1.000000
|
|
1
|
|
s 0.792025 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.088694 1.000000
|
|
1
|
|
p 0.247967 1.000000
|
|
1
|
|
d 0.292889 1.000000
|
|
1
|
|
d 0.950659 1.000000
|
|
1
|
|
f 0.573218 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'S','Element Symbol: S
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -9.957360
|
|
CCSD(T)-Energy: -10.127207
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.123759 1.000000
|
|
1
|
|
s 0.315587 1.000000
|
|
1
|
|
s 0.651905 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.078717 1.000000
|
|
1
|
|
p 0.202707 1.000000
|
|
1
|
|
p 0.301333 1.000000
|
|
1
|
|
d 0.215701 1.000000
|
|
1
|
|
d 0.560638 1.000000
|
|
1
|
|
d 1.588204 1.000000
|
|
1
|
|
f 0.356554 1.000000
|
|
1
|
|
f 0.961826 1.000000
|
|
1
|
|
g 0.694803 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'S','Element Symbol: S
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -9.957418
|
|
CCSD(T)-Energy: -10.131970
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.113918 1.000000
|
|
1
|
|
s 0.282790 1.000000
|
|
1
|
|
s 0.626702 1.000000
|
|
1
|
|
s 1.338226 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.079101 1.000000
|
|
1
|
|
p 0.210632 1.000000
|
|
1
|
|
p 0.522537 1.000000
|
|
1
|
|
p 0.924454 1.000000
|
|
1
|
|
d 0.186546 1.000000
|
|
1
|
|
d 0.462328 1.000000
|
|
1
|
|
d 0.955579 1.000000
|
|
1
|
|
d 2.334308 1.000000
|
|
1
|
|
f 0.274343 1.000000
|
|
1
|
|
f 0.661568 1.000000
|
|
1
|
|
f 1.389533 1.000000
|
|
1
|
|
g 0.486698 1.000000
|
|
1
|
|
g 1.166495 1.000000
|
|
1
|
|
h 0.839494 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Cl','Element Symbol: Cl
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -14.740423
|
|
CCSD(T)-Energy: -14.874246
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.120667 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.168333 1.000000
|
|
1
|
|
d 0.651071 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cl','Element Symbol: Cl
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -14.741759
|
|
CCSD(T)-Energy: -14.945231
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.185613 1.000000
|
|
1
|
|
s 0.991560 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.112268 1.000000
|
|
1
|
|
p 0.309583 1.000000
|
|
1
|
|
d 0.352357 1.000000
|
|
1
|
|
d 1.128796 1.000000
|
|
1
|
|
f 0.731999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Cl','Element Symbol: Cl
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -14.741946
|
|
CCSD(T)-Energy: -14.966388
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.161594 1.000000
|
|
1
|
|
s 0.440111 1.000000
|
|
1
|
|
s 0.848928 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.111309 1.000000
|
|
1
|
|
p 1.286881 1.000000
|
|
1
|
|
p 0.289403 1.000000
|
|
1
|
|
d 0.253063 1.000000
|
|
1
|
|
d 0.642589 1.000000
|
|
1
|
|
d 1.654717 1.000000
|
|
1
|
|
f 0.448175 1.000000
|
|
1
|
|
f 1.189807 1.000000
|
|
1
|
|
g 0.848307 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Cl','Element Symbol: Cl
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -14.741980
|
|
CCSD(T)-Energy: -14.972355
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.152049 1.000000
|
|
1
|
|
s 0.639110 1.000000
|
|
1
|
|
s 0.801438 1.000000
|
|
1
|
|
s 1.671380 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.103926 1.000000
|
|
1
|
|
p 0.275582 1.000000
|
|
1
|
|
p 0.667436 1.000000
|
|
1
|
|
p 1.171614 1.000000
|
|
1
|
|
d 0.237419 1.000000
|
|
1
|
|
d 0.729517 1.000000
|
|
1
|
|
d 0.924049 1.000000
|
|
1
|
|
d 1.522182 1.000000
|
|
1
|
|
f 0.335123 1.000000
|
|
1
|
|
f 0.789116 1.000000
|
|
1
|
|
f 1.609975 1.000000
|
|
1
|
|
g 0.576133 1.000000
|
|
1
|
|
g 1.402971 1.000000
|
|
1
|
|
h 1.099609 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ar','Element Symbol: Ar
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.042077
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.147526 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.211798 1.000000
|
|
1
|
|
d 0.810888 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ar','Element Symbol: Ar
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.131134
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.228740 1.000000
|
|
1
|
|
s 1.191630 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.138338 1.000000
|
|
1
|
|
p 0.380189 1.000000
|
|
1
|
|
d 0.425779 1.000000
|
|
1
|
|
d 1.370859 1.000000
|
|
1
|
|
f 0.929931 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ar','Element Symbol: Ar
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.161250
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.196024 1.000000
|
|
1
|
|
s 0.540061 1.000000
|
|
1
|
|
s 1.020348 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.140701 1.000000
|
|
1
|
|
p 1.604300 1.000000
|
|
1
|
|
p 0.367738 1.000000
|
|
1
|
|
d 0.304103 1.000000
|
|
1
|
|
d 0.760464 1.000000
|
|
1
|
|
d 1.900944 1.000000
|
|
1
|
|
f 0.583628 1.000000
|
|
1
|
|
f 1.480507 1.000000
|
|
1
|
|
g 1.030824 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ar','Element Symbol: Ar
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.170192
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.189594 1.000000
|
|
1
|
|
s 0.778040 1.000000
|
|
1
|
|
s 0.971266 1.000000
|
|
1
|
|
s 1.979612 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.133916 1.000000
|
|
1
|
|
p 0.356186 1.000000
|
|
1
|
|
p 0.833562 1.000000
|
|
1
|
|
p 1.430927 1.000000
|
|
1
|
|
d 0.268113 1.000000
|
|
1
|
|
d 0.697753 1.000000
|
|
1
|
|
d 1.185366 1.000000
|
|
1
|
|
d 2.118102 1.000000
|
|
1
|
|
f 0.422461 1.000000
|
|
1
|
|
f 0.973776 1.000000
|
|
1
|
|
f 2.020616 1.000000
|
|
1
|
|
g 0.695217 1.000000
|
|
1
|
|
g 1.690111 1.000000
|
|
1
|
|
h 1.258944 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'K','Element Symbol: K
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.147527
|
|
CCSD(T)-Energy: -0.147527
|
|
9
|
|
s 0.017365 0.444154
|
|
s 0.039432 0.431906
|
|
s 0.089538 0.040955
|
|
s 0.203317 -0.178633
|
|
s 0.461676 -0.162292
|
|
s 1.048337 0.083942
|
|
s 2.380481 -0.013650
|
|
s 5.405407 0.001752
|
|
s 12.274172 -0.000216
|
|
1
|
|
s 0.134208 1.000000
|
|
9
|
|
p 0.015053 -0.022303
|
|
p 0.033214 -0.055106
|
|
p 0.073286 -0.050766
|
|
p 0.161705 0.022211
|
|
p 0.356799 0.029953
|
|
p 0.787270 -0.008213
|
|
p 1.737100 0.000160
|
|
p 3.832883 0.000253
|
|
p 8.457196 -0.000071
|
|
1
|
|
p 0.039934 1.000000
|
|
1
|
|
d 0.055562 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'K','Element Symbol: K
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.147624
|
|
CCSD(T)-Energy: -0.147624
|
|
9
|
|
s 0.017365 0.444154
|
|
s 0.039432 0.431906
|
|
s 0.089538 0.040955
|
|
s 0.203317 -0.178633
|
|
s 0.461676 -0.162292
|
|
s 1.048337 0.083942
|
|
s 2.380481 -0.013650
|
|
s 5.405407 0.001752
|
|
s 12.274172 -0.000216
|
|
1
|
|
s 0.057933 1.000000
|
|
1
|
|
s 0.171219 1.000000
|
|
9
|
|
p 0.015053 -0.022303
|
|
p 0.033214 -0.055106
|
|
p 0.073286 -0.050766
|
|
p 0.161705 0.022211
|
|
p 0.356799 0.029953
|
|
p 0.787270 -0.008213
|
|
p 1.737100 0.000160
|
|
p 3.832883 0.000253
|
|
p 8.457196 -0.000071
|
|
1
|
|
p 0.044643 1.000000
|
|
1
|
|
p 0.256200 1.000000
|
|
1
|
|
d 0.060330 1.000000
|
|
1
|
|
d 0.581732 1.000000
|
|
1
|
|
f 0.473119 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ca','Element Symbol: Ca
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.733603
|
|
CCSD(T)-Energy: -1.799647
|
|
9
|
|
s 0.019220 0.031083
|
|
s 0.044206 0.129599
|
|
s 0.101674 0.197919
|
|
s 0.233852 -0.075445
|
|
s 0.537862 -0.197849
|
|
s 1.237092 0.083244
|
|
s 2.845329 -0.012885
|
|
s 6.544301 0.001791
|
|
s 15.051990 -0.000245
|
|
1
|
|
s 0.124975 1.000000
|
|
9
|
|
p 0.008008 -0.005632
|
|
p 0.018417 0.031052
|
|
p 0.042355 0.094286
|
|
p 0.097408 0.163876
|
|
p 0.224018 -0.003961
|
|
p 0.515195 -0.111912
|
|
p 1.184839 0.031892
|
|
p 2.724878 -0.004517
|
|
p 6.266642 0.000588
|
|
1
|
|
p 0.126295 1.000000
|
|
1
|
|
d 0.607820 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ca','Element Symbol: Ca
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.738556
|
|
CCSD(T)-Energy: -1.808349
|
|
9
|
|
s 0.019220 0.031083
|
|
s 0.044206 0.129599
|
|
s 0.101674 0.197919
|
|
s 0.233852 -0.075445
|
|
s 0.537862 -0.197849
|
|
s 1.237092 0.083244
|
|
s 2.845329 -0.012885
|
|
s 6.544301 0.001791
|
|
s 15.051990 -0.000245
|
|
1
|
|
s 0.108753 1.000000
|
|
1
|
|
s 0.367753 1.000000
|
|
9
|
|
p 0.008008 -0.005632
|
|
p 0.018417 0.031052
|
|
p 0.042355 0.094286
|
|
p 0.097408 0.163876
|
|
p 0.224018 -0.003961
|
|
p 0.515195 -0.111912
|
|
p 1.184839 0.031892
|
|
p 2.724878 -0.004517
|
|
p 6.266642 0.000588
|
|
1
|
|
p 0.044555 1.000000
|
|
1
|
|
p 0.118007 1.000000
|
|
1
|
|
d 0.182720 1.000000
|
|
1
|
|
d 0.854471 1.000000
|
|
1
|
|
f 0.185370 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ga','Element Symbol: Ga
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.975237
|
|
CCSD(T)-Energy: -2.019073
|
|
9
|
|
s 0.054628 0.253171
|
|
s 0.123743 0.598295
|
|
s 0.280299 0.356909
|
|
s 0.634926 -0.056544
|
|
s 1.438218 -0.411266
|
|
s 3.257814 0.156079
|
|
s 7.379514 -0.025142
|
|
s 16.715879 0.004089
|
|
s 37.864367 -0.000622
|
|
1
|
|
s 0.031898 1.000000
|
|
9
|
|
p 0.029207 0.759400
|
|
p 0.064420 -0.022059
|
|
p 0.142086 0.368252
|
|
p 0.313389 0.051142
|
|
p 0.691221 0.036655
|
|
p 1.524577 -0.078589
|
|
p 3.362652 0.017781
|
|
p 7.416764 -0.002498
|
|
p 16.358632 0.000386
|
|
1
|
|
p 0.027155 1.000000
|
|
1
|
|
d 0.182311 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ga','Element Symbol: Ga
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.977538
|
|
CCSD(T)-Energy: -2.028322
|
|
9
|
|
s 0.054628 0.253171
|
|
s 0.123743 0.598295
|
|
s 0.280299 0.356909
|
|
s 0.634926 -0.056544
|
|
s 1.438218 -0.411266
|
|
s 3.257814 0.156079
|
|
s 7.379514 -0.025142
|
|
s 16.715879 0.004089
|
|
s 37.864367 -0.000622
|
|
1
|
|
s 0.069703 1.000000
|
|
1
|
|
s 0.341994 1.000000
|
|
9
|
|
p 0.029207 0.759400
|
|
p 0.064420 -0.022059
|
|
p 0.142086 0.368252
|
|
p 0.313389 0.051142
|
|
p 0.691221 0.036655
|
|
p 1.524577 -0.078589
|
|
p 3.362652 0.017781
|
|
p 7.416764 -0.002498
|
|
p 16.358632 0.000386
|
|
1
|
|
p 0.027309 1.000000
|
|
1
|
|
p 0.064029 1.000000
|
|
1
|
|
d 0.105092 1.000000
|
|
1
|
|
d 0.266379 1.000000
|
|
1
|
|
f 0.297554 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ge','Element Symbol: Ge
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.651512
|
|
CCSD(T)-Energy: -3.711099
|
|
9
|
|
s 0.066287 0.213230
|
|
s 0.150128 0.605570
|
|
s 0.340013 0.413442
|
|
s 0.770064 -0.106356
|
|
s 1.744049 -0.364579
|
|
s 3.949940 0.127448
|
|
s 8.945864 -0.017166
|
|
s 20.260687 0.002454
|
|
s 45.886614 -0.000355
|
|
1
|
|
s 0.043781 1.000000
|
|
9
|
|
p 0.036511 0.098680
|
|
p 0.080524 0.372290
|
|
p 0.177593 0.443836
|
|
p 0.391677 0.232585
|
|
p 0.863832 0.000058
|
|
p 1.905157 -0.108282
|
|
p 4.201772 0.021894
|
|
p 9.266892 -0.001911
|
|
p 20.437873 0.000181
|
|
1
|
|
p 0.074726 1.000000
|
|
1
|
|
d 0.234278 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ge','Element Symbol: Ge
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.651566
|
|
CCSD(T)-Energy: -3.722250
|
|
9
|
|
s 0.066287 0.213230
|
|
s 0.150128 0.605570
|
|
s 0.340013 0.413442
|
|
s 0.770064 -0.106356
|
|
s 1.744049 -0.364579
|
|
s 3.949940 0.127448
|
|
s 8.945864 -0.017166
|
|
s 20.260687 0.002454
|
|
s 45.886614 -0.000355
|
|
1
|
|
s 0.091049 1.000000
|
|
1
|
|
s 0.445676 1.000000
|
|
9
|
|
p 0.036511 0.098680
|
|
p 0.080524 0.372290
|
|
p 0.177593 0.443836
|
|
p 0.391677 0.232585
|
|
p 0.863832 0.000058
|
|
p 1.905157 -0.108282
|
|
p 4.201772 0.021894
|
|
p 9.266892 -0.001911
|
|
p 20.437873 0.000181
|
|
1
|
|
p 0.040412 1.000000
|
|
1
|
|
p 0.092450 1.000000
|
|
1
|
|
d 0.130147 1.000000
|
|
1
|
|
d 0.323826 1.000000
|
|
1
|
|
f 0.352814 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'As','Element Symbol: As
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -6.042213
|
|
CCSD(T)-Energy: -6.112605
|
|
9
|
|
s 0.079412 0.192043
|
|
s 0.178687 0.611682
|
|
s 0.402068 0.439261
|
|
s 0.904702 -0.110280
|
|
s 2.035691 -0.394179
|
|
s 4.580555 0.145632
|
|
s 10.306811 -0.021379
|
|
s 23.191593 0.003205
|
|
s 52.183937 -0.000469
|
|
1
|
|
s 0.051480 1.000000
|
|
9
|
|
p 0.050626 0.105058
|
|
p 0.108692 0.361819
|
|
p 0.233354 0.452107
|
|
p 0.500995 0.231243
|
|
p 1.075603 -0.009549
|
|
p 2.309248 -0.121767
|
|
p 4.957802 0.028648
|
|
p 10.644071 -0.002941
|
|
p 22.852115 0.000293
|
|
1
|
|
p 0.095623 1.000000
|
|
1
|
|
d 0.297652 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'As','Element Symbol: As
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -6.042212
|
|
CCSD(T)-Energy: -6.133416
|
|
9
|
|
s 0.079412 0.192043
|
|
s 0.178687 0.611682
|
|
s 0.402068 0.439261
|
|
s 0.904702 -0.110280
|
|
s 2.035691 -0.394179
|
|
s 4.580555 0.145632
|
|
s 10.306811 -0.021379
|
|
s 23.191593 0.003205
|
|
s 52.183937 -0.000469
|
|
1
|
|
s 0.113088 1.000000
|
|
1
|
|
s 0.540159 1.000000
|
|
9
|
|
p 0.050626 0.105058
|
|
p 0.108692 0.361819
|
|
p 0.233354 0.452107
|
|
p 0.500995 0.231243
|
|
p 1.075603 -0.009549
|
|
p 2.309248 -0.121767
|
|
p 4.957802 0.028648
|
|
p 10.644071 -0.002941
|
|
p 22.852115 0.000293
|
|
1
|
|
p 0.612326 1.000000
|
|
1
|
|
p 0.100851 1.000000
|
|
1
|
|
d 0.165790 1.000000
|
|
1
|
|
d 0.412063 1.000000
|
|
1
|
|
f 0.425290 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Se','Element Symbol: Se
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.130646
|
|
CCSD(T)-Energy: -9.221187
|
|
9
|
|
s 0.096883 0.200965
|
|
s 0.217674 0.615093
|
|
s 0.489067 0.462636
|
|
s 1.098828 -0.204179
|
|
s 2.468828 -0.307584
|
|
s 5.546920 0.109895
|
|
s 12.462726 -0.012288
|
|
s 28.001040 0.001205
|
|
s 62.912258 -0.000132
|
|
1
|
|
s 0.062467 1.000000
|
|
9
|
|
p 0.056147 0.073504
|
|
p 0.122259 0.334692
|
|
p 0.266220 0.473323
|
|
p 0.579694 0.276571
|
|
p 1.262286 -0.032356
|
|
p 2.748631 -0.103709
|
|
p 5.985152 0.020181
|
|
p 13.032685 -0.001095
|
|
p 28.378708 0.000019
|
|
1
|
|
p 0.107381 1.000000
|
|
1
|
|
d 0.348649 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Se','Element Symbol: Se
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.132375
|
|
CCSD(T)-Energy: -9.258881
|
|
9
|
|
s 0.096883 0.200965
|
|
s 0.217674 0.615093
|
|
s 0.489067 0.462636
|
|
s 1.098828 -0.204179
|
|
s 2.468828 -0.307584
|
|
s 5.546920 0.109895
|
|
s 12.462726 -0.012288
|
|
s 28.001040 0.001205
|
|
s 62.912258 -0.000132
|
|
1
|
|
s 0.130387 1.000000
|
|
1
|
|
s 0.584755 1.000000
|
|
9
|
|
p 0.056147 0.073504
|
|
p 0.122259 0.334692
|
|
p 0.266220 0.473323
|
|
p 0.579694 0.276571
|
|
p 1.262286 -0.032356
|
|
p 2.748631 -0.103709
|
|
p 5.985152 0.020181
|
|
p 13.032685 -0.001095
|
|
p 28.378708 0.000019
|
|
1
|
|
p 0.069683 1.000000
|
|
1
|
|
p 0.141231 1.000000
|
|
1
|
|
d 0.195235 1.000000
|
|
1
|
|
d 0.471051 1.000000
|
|
1
|
|
f 0.466246 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Br','Element Symbol: Br
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -13.124612
|
|
CCSD(T)-Energy: -13.235352
|
|
9
|
|
s 0.114626 0.199832
|
|
s 0.253024 0.605806
|
|
s 0.558520 0.486414
|
|
s 1.232866 -0.208964
|
|
s 2.721403 -0.328448
|
|
s 6.007171 0.118471
|
|
s 13.260109 -0.013112
|
|
s 29.270100 0.001206
|
|
s 64.610234 -0.000121
|
|
1
|
|
s 0.074712 1.000000
|
|
9
|
|
p 0.067990 0.107992
|
|
p 0.145507 0.331860
|
|
p 0.311403 0.442871
|
|
p 0.666441 0.283256
|
|
p 1.426267 -0.026045
|
|
p 3.052389 -0.111323
|
|
p 6.532494 0.021712
|
|
p 13.980353 -0.001188
|
|
p 29.919703 0.000022
|
|
1
|
|
p 0.129654 1.000000
|
|
1
|
|
d 0.417296 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Br','Element Symbol: Br
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -13.125979
|
|
CCSD(T)-Energy: -13.288432
|
|
9
|
|
s 0.114626 0.199832
|
|
s 0.253024 0.605806
|
|
s 0.558520 0.486414
|
|
s 1.232866 -0.208964
|
|
s 2.721403 -0.328448
|
|
s 6.007171 0.118471
|
|
s 13.260109 -0.013112
|
|
s 29.270100 0.001206
|
|
s 64.610234 -0.000121
|
|
1
|
|
s 0.154401 1.000000
|
|
1
|
|
s 0.660618 1.000000
|
|
9
|
|
p 0.067990 0.107992
|
|
p 0.145507 0.331860
|
|
p 0.311403 0.442871
|
|
p 0.666441 0.283256
|
|
p 1.426267 -0.026045
|
|
p 3.052389 -0.111323
|
|
p 6.532494 0.021712
|
|
p 13.980353 -0.001188
|
|
p 29.919703 0.000022
|
|
1
|
|
p 0.078655 1.000000
|
|
1
|
|
p 0.164043 1.000000
|
|
1
|
|
d 0.234980 1.000000
|
|
1
|
|
d 0.568017 1.000000
|
|
1
|
|
f 0.555711 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Kr','Element Symbol: Kr
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -18.128728
|
|
CCSD(T)-Energy: -18.252979
|
|
9
|
|
s 0.129911 0.183453
|
|
s 0.282220 0.596016
|
|
s 0.613098 0.506410
|
|
s 1.331901 -0.150926
|
|
s 2.893437 -0.423611
|
|
s 6.285735 0.162644
|
|
s 13.655203 -0.023284
|
|
s 29.664719 0.003157
|
|
s 64.443973 -0.000422
|
|
1
|
|
s 0.634619 1.000000
|
|
9
|
|
p 0.079314 0.096705
|
|
p 0.167216 0.312567
|
|
p 0.352539 0.448237
|
|
p 0.743252 0.298640
|
|
p 1.566988 -0.003641
|
|
p 3.303659 -0.138798
|
|
p 6.965055 0.029989
|
|
p 14.684325 -0.002578
|
|
p 30.958748 0.000205
|
|
1
|
|
p 0.149902 1.000000
|
|
1
|
|
d 0.487932 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Kr','Element Symbol: Kr
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -18.128728
|
|
CCSD(T)-Energy: -18.321380
|
|
9
|
|
s 0.129911 0.183453
|
|
s 0.282220 0.596016
|
|
s 0.613098 0.506410
|
|
s 1.331901 -0.150926
|
|
s 2.893437 -0.423611
|
|
s 6.285735 0.162644
|
|
s 13.655203 -0.023284
|
|
s 29.664719 0.003157
|
|
s 64.443973 -0.000422
|
|
1
|
|
s 0.179349 1.000000
|
|
1
|
|
s 0.755436 1.000000
|
|
9
|
|
p 0.079314 0.096705
|
|
p 0.167216 0.312567
|
|
p 0.352539 0.448237
|
|
p 0.743252 0.298640
|
|
p 1.566988 -0.003641
|
|
p 3.303659 -0.138798
|
|
p 6.965055 0.029989
|
|
p 14.684325 -0.002578
|
|
p 30.958748 0.000205
|
|
1
|
|
p 0.094685 1.000000
|
|
1
|
|
p 0.189991 1.000000
|
|
1
|
|
d 0.279731 1.000000
|
|
1
|
|
d 0.675347 1.000000
|
|
1
|
|
f 0.685639 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Rb','Element Symbol: Rb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.139568
|
|
CCSD(T)-Energy: -0.139568
|
|
9
|
|
s 0.015824 0.483651
|
|
s 0.036041 0.682975
|
|
s 0.082088 -0.024815
|
|
s 0.186966 -0.191050
|
|
s 0.425839 -0.214531
|
|
s 0.969902 0.147399
|
|
s 2.209071 -0.038358
|
|
s 5.031431 0.007363
|
|
s 11.459706 -0.001094
|
|
1
|
|
s 0.017125 1.000000
|
|
9
|
|
p 0.009962 0.130254
|
|
p 0.023857 0.223104
|
|
p 0.057128 -0.295955
|
|
p 0.136803 0.122174
|
|
p 0.327596 0.000501
|
|
p 0.784480 -0.005930
|
|
p 1.878563 0.001091
|
|
p 4.498517 -0.000097
|
|
p 10.772413 -0.000002
|
|
1
|
|
p 0.014140 1.000000
|
|
1
|
|
d 0.037953 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rb','Element Symbol: Rb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.139568
|
|
CCSD(T)-Energy: -0.139568
|
|
9
|
|
s 0.015824 0.483651
|
|
s 0.036041 0.682975
|
|
s 0.082088 -0.024815
|
|
s 0.186966 -0.191050
|
|
s 0.425839 -0.214531
|
|
s 0.969902 0.147399
|
|
s 2.209071 -0.038358
|
|
s 5.031431 0.007363
|
|
s 11.459706 -0.001094
|
|
1
|
|
s 0.046223 1.000000
|
|
1
|
|
s 0.150890 1.000000
|
|
9
|
|
p 0.009962 0.130254
|
|
p 0.023857 0.223104
|
|
p 0.057128 -0.295955
|
|
p 0.136803 0.122174
|
|
p 0.327596 0.000501
|
|
p 0.784480 -0.005930
|
|
p 1.878563 0.001091
|
|
p 4.498517 -0.000097
|
|
p 10.772413 -0.000002
|
|
1
|
|
p 0.017975 1.000000
|
|
1
|
|
p 0.139593 1.000000
|
|
1
|
|
d 0.048316 1.000000
|
|
1
|
|
d 0.511469 1.000000
|
|
1
|
|
f 0.061541 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sr','Element Symbol: Sr
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.672139
|
|
CCSD(T)-Energy: -1.737614
|
|
9
|
|
s 0.019429 0.044654
|
|
s 0.043476 0.138301
|
|
s 0.097283 0.169624
|
|
s 0.217685 -0.093894
|
|
s 0.487102 -0.247613
|
|
s 1.089961 0.160101
|
|
s 2.438947 -0.043595
|
|
s 5.457499 0.008684
|
|
s 12.211949 -0.001296
|
|
1
|
|
s 0.091481 1.000000
|
|
9
|
|
p 0.027297 0.079015
|
|
p 0.055025 0.109563
|
|
p 0.110920 0.096798
|
|
p 0.223593 -0.047473
|
|
p 0.450721 -0.171028
|
|
p 0.908566 0.104848
|
|
p 1.831493 -0.029516
|
|
p 3.691937 0.006196
|
|
p 7.442231 -0.000955
|
|
1
|
|
p 0.098678 1.000000
|
|
1
|
|
d 0.433416 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sr','Element Symbol: Sr
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.675765
|
|
CCSD(T)-Energy: -1.745003
|
|
9
|
|
s 0.019429 0.044654
|
|
s 0.043476 0.138301
|
|
s 0.097283 0.169624
|
|
s 0.217685 -0.093894
|
|
s 0.487102 -0.247613
|
|
s 1.089961 0.160101
|
|
s 2.438947 -0.043595
|
|
s 5.457499 0.008684
|
|
s 12.211949 -0.001296
|
|
1
|
|
s 0.058772 1.000000
|
|
1
|
|
s 0.399132 1.000000
|
|
9
|
|
p 0.027297 0.079015
|
|
p 0.055025 0.109563
|
|
p 0.110920 0.096798
|
|
p 0.223593 -0.047473
|
|
p 0.450721 -0.171028
|
|
p 0.908566 0.104848
|
|
p 1.831493 -0.029516
|
|
p 3.691937 0.006196
|
|
p 7.442231 -0.000955
|
|
1
|
|
p 0.283264 1.000000
|
|
1
|
|
p 0.103874 1.000000
|
|
1
|
|
d 0.119806 1.000000
|
|
1
|
|
d 0.528269 1.000000
|
|
1
|
|
f 0.164546 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'In','Element Symbol: In
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.789168
|
|
CCSD(T)-Energy: -1.828073
|
|
9
|
|
s 0.048513 0.266560
|
|
s 0.104327 0.595345
|
|
s 0.224354 0.377654
|
|
s 0.482469 -0.036404
|
|
s 1.037542 -0.581005
|
|
s 2.231217 0.270265
|
|
s 4.798193 -0.053715
|
|
s 10.318430 0.008961
|
|
s 22.189605 -0.001283
|
|
1
|
|
s 0.024011 1.000000
|
|
9
|
|
p 0.024898 0.739358
|
|
p 0.052455 -0.048330
|
|
p 0.110513 0.414377
|
|
p 0.232832 0.046307
|
|
p 0.490534 0.047980
|
|
p 1.033468 -0.124316
|
|
p 2.177331 0.037471
|
|
p 4.587245 -0.006011
|
|
p 9.664500 0.000835
|
|
1
|
|
p 0.022887 1.000000
|
|
1
|
|
d 0.136213 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'In','Element Symbol: In
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.791298
|
|
CCSD(T)-Energy: -1.835936
|
|
9
|
|
s 0.048513 0.266560
|
|
s 0.104327 0.595345
|
|
s 0.224354 0.377654
|
|
s 0.482469 -0.036404
|
|
s 1.037542 -0.581005
|
|
s 2.231217 0.270265
|
|
s 4.798193 -0.053715
|
|
s 10.318430 0.008961
|
|
s 22.189605 -0.001283
|
|
1
|
|
s 0.061026 1.000000
|
|
1
|
|
s 0.254654 1.000000
|
|
9
|
|
p 0.024898 0.739358
|
|
p 0.052455 -0.048330
|
|
p 0.110513 0.414377
|
|
p 0.232832 0.046307
|
|
p 0.490534 0.047980
|
|
p 1.033468 -0.124316
|
|
p 2.177331 0.037471
|
|
p 4.587245 -0.006011
|
|
p 9.664500 0.000835
|
|
1
|
|
p 0.023836 1.000000
|
|
1
|
|
p 0.047183 1.000000
|
|
1
|
|
d 0.092239 1.000000
|
|
1
|
|
d 0.190116 1.000000
|
|
1
|
|
f 0.255751 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sn','Element Symbol: Sn
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.244277
|
|
CCSD(T)-Energy: -3.297181
|
|
9
|
|
s 0.059000 0.238882
|
|
s 0.124327 0.598806
|
|
s 0.261986 0.422531
|
|
s 0.552065 -0.035727
|
|
s 1.163330 -0.631790
|
|
s 2.451407 0.294297
|
|
s 5.165685 -0.057592
|
|
s 10.885303 0.009333
|
|
s 22.937872 -0.001298
|
|
1
|
|
s 0.031199 1.000000
|
|
9
|
|
p 0.030513 0.083958
|
|
p 0.063306 0.340660
|
|
p 0.131342 0.458257
|
|
p 0.272497 0.257950
|
|
p 0.565351 0.020922
|
|
p 1.172938 -0.189121
|
|
p 2.433504 0.054068
|
|
p 5.048810 -0.007013
|
|
p 10.474808 0.000749
|
|
1
|
|
p 0.058385 1.000000
|
|
1
|
|
d 0.170348 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sn','Element Symbol: Sn
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.244331
|
|
CCSD(T)-Energy: -3.308613
|
|
9
|
|
s 0.059000 0.238882
|
|
s 0.124327 0.598806
|
|
s 0.261986 0.422531
|
|
s 0.552065 -0.035727
|
|
s 1.163330 -0.631790
|
|
s 2.451407 0.294297
|
|
s 5.165685 -0.057592
|
|
s 10.885303 0.009333
|
|
s 22.937872 -0.001298
|
|
1
|
|
s 0.078210 1.000000
|
|
1
|
|
s 0.308424 1.000000
|
|
9
|
|
p 0.030513 0.083958
|
|
p 0.063306 0.340660
|
|
p 0.131342 0.458257
|
|
p 0.272497 0.257950
|
|
p 0.565351 0.020922
|
|
p 1.172938 -0.189121
|
|
p 2.433504 0.054068
|
|
p 5.048810 -0.007013
|
|
p 10.474808 0.000749
|
|
1
|
|
p 0.064892 1.000000
|
|
1
|
|
p 0.376619 1.000000
|
|
1
|
|
d 0.107845 1.000000
|
|
1
|
|
d 0.223450 1.000000
|
|
1
|
|
f 0.281256 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sb','Element Symbol: Sb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.283212
|
|
CCSD(T)-Energy: -5.345312
|
|
9
|
|
s 0.069280 0.217459
|
|
s 0.143940 0.599932
|
|
s 0.299056 0.459407
|
|
s 0.621332 -0.042472
|
|
s 1.290905 -0.650362
|
|
s 2.682040 0.298333
|
|
s 5.572320 -0.056893
|
|
s 11.577290 0.009102
|
|
s 24.053472 -0.001255
|
|
1
|
|
s 0.037942 1.000000
|
|
9
|
|
p 0.040092 0.081712
|
|
p 0.080679 0.322605
|
|
p 0.162356 0.464722
|
|
p 0.326720 0.277088
|
|
p 0.657481 0.009090
|
|
p 1.323093 -0.194825
|
|
p 2.662550 0.054392
|
|
p 5.358030 -0.006455
|
|
p 10.782327 0.000629
|
|
1
|
|
p 0.073629 1.000000
|
|
1
|
|
d 0.210604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sb','Element Symbol: Sb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.283212
|
|
CCSD(T)-Energy: -5.364895
|
|
9
|
|
s 0.069280 0.217459
|
|
s 0.143940 0.599932
|
|
s 0.299056 0.459407
|
|
s 0.621332 -0.042472
|
|
s 1.290905 -0.650362
|
|
s 2.682040 0.298333
|
|
s 5.572320 -0.056893
|
|
s 11.577290 0.009102
|
|
s 24.053472 -0.001255
|
|
1
|
|
s 0.095057 1.000000
|
|
1
|
|
s 0.381961 1.000000
|
|
9
|
|
p 0.040092 0.081712
|
|
p 0.080679 0.322605
|
|
p 0.162356 0.464722
|
|
p 0.326720 0.277088
|
|
p 0.657481 0.009090
|
|
p 1.323093 -0.194825
|
|
p 2.662550 0.054392
|
|
p 5.358030 -0.006455
|
|
p 10.782327 0.000629
|
|
1
|
|
p 0.444761 1.000000
|
|
1
|
|
p 0.083227 1.000000
|
|
1
|
|
d 0.132431 1.000000
|
|
1
|
|
d 0.277357 1.000000
|
|
1
|
|
f 0.335242 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Te','Element Symbol: Te
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -7.872220
|
|
CCSD(T)-Energy: -7.950924
|
|
9
|
|
s 0.075142 0.172506
|
|
s 0.157584 0.588177
|
|
s 0.330475 0.542659
|
|
s 0.693051 -0.103930
|
|
s 1.453424 -0.570963
|
|
s 3.048032 0.239627
|
|
s 6.392144 -0.037900
|
|
s 13.405211 0.005057
|
|
s 28.112581 -0.000643
|
|
1
|
|
s 0.045193 1.000000
|
|
9
|
|
p 0.044821 0.059581
|
|
p 0.089826 0.289200
|
|
p 0.180021 0.467423
|
|
p 0.360780 0.331776
|
|
p 0.723040 0.005406
|
|
p 1.449048 -0.191721
|
|
p 2.904042 0.045538
|
|
p 5.820001 -0.003600
|
|
p 11.663885 0.000205
|
|
1
|
|
p 0.080058 1.000000
|
|
1
|
|
d 0.238566 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Te','Element Symbol: Te
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -7.873626
|
|
CCSD(T)-Energy: -7.988770
|
|
9
|
|
s 0.075142 0.172506
|
|
s 0.157584 0.588177
|
|
s 0.330475 0.542659
|
|
s 0.693051 -0.103930
|
|
s 1.453424 -0.570963
|
|
s 3.048032 0.239627
|
|
s 6.392144 -0.037900
|
|
s 13.405211 0.005057
|
|
s 28.112581 -0.000643
|
|
1
|
|
s 0.104759 1.000000
|
|
1
|
|
s 0.409341 1.000000
|
|
9
|
|
p 0.044821 0.059581
|
|
p 0.089826 0.289200
|
|
p 0.180021 0.467423
|
|
p 0.360780 0.331776
|
|
p 0.723040 0.005406
|
|
p 1.449048 -0.191721
|
|
p 2.904042 0.045538
|
|
p 5.820001 -0.003600
|
|
p 11.663885 0.000205
|
|
1
|
|
p 0.083068 1.000000
|
|
1
|
|
p 0.468540 1.000000
|
|
1
|
|
d 0.156856 1.000000
|
|
1
|
|
d 0.310218 1.000000
|
|
1
|
|
f 0.355218 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'I','Element Symbol: I
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -11.178777
|
|
CCSD(T)-Energy: -11.270900
|
|
9
|
|
s 0.093293 0.205902
|
|
s 0.193211 0.623144
|
|
s 0.400142 0.491788
|
|
s 0.828698 -0.113418
|
|
s 1.716243 -0.678442
|
|
s 3.554356 0.356660
|
|
s 7.361107 -0.078676
|
|
s 15.244927 0.013475
|
|
s 31.572396 -0.001859
|
|
1
|
|
s 0.047406 1.000000
|
|
9
|
|
p 0.056487 0.112792
|
|
p 0.113038 0.317009
|
|
p 0.226204 0.456514
|
|
p 0.452663 0.284746
|
|
p 0.905837 -0.012076
|
|
p 1.812697 -0.230182
|
|
p 3.627439 0.082214
|
|
p 7.258973 -0.012492
|
|
p 14.526139 0.001285
|
|
1
|
|
p 0.088978 1.000000
|
|
1
|
|
d 0.269408 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'I','Element Symbol: I
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -11.180081
|
|
CCSD(T)-Energy: -11.325501
|
|
9
|
|
s 0.093293 0.205902
|
|
s 0.193211 0.623144
|
|
s 0.400142 0.491788
|
|
s 0.828698 -0.113418
|
|
s 1.716243 -0.678442
|
|
s 3.554356 0.356660
|
|
s 7.361107 -0.078676
|
|
s 15.244927 0.013475
|
|
s 31.572396 -0.001859
|
|
1
|
|
s 0.130955 1.000000
|
|
1
|
|
s 0.352610 1.000000
|
|
9
|
|
p 0.056487 0.112792
|
|
p 0.113038 0.317009
|
|
p 0.226204 0.456514
|
|
p 0.452663 0.284746
|
|
p 0.905837 -0.012076
|
|
p 1.812697 -0.230182
|
|
p 3.627439 0.082214
|
|
p 7.258973 -0.012492
|
|
p 14.526139 0.001285
|
|
1
|
|
p 0.107932 1.000000
|
|
1
|
|
p 0.587427 1.000000
|
|
1
|
|
d 0.189832 1.000000
|
|
1
|
|
d 0.346633 1.000000
|
|
1
|
|
f 0.430486 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Xe','Element Symbol: Xe
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -15.276046
|
|
CCSD(T)-Energy: -15.367146
|
|
9
|
|
s 0.102640 0.191464
|
|
s 0.213839 0.622770
|
|
s 0.445507 0.534309
|
|
s 0.928158 -0.198001
|
|
s 1.933703 -0.566409
|
|
s 4.028632 0.286498
|
|
s 8.393159 -0.056363
|
|
s 17.486112 0.008649
|
|
s 36.430159 -0.001133
|
|
1
|
|
s 0.476026 1.000000
|
|
9
|
|
p 0.064650 0.098971
|
|
p 0.128837 0.311502
|
|
p 0.256753 0.460882
|
|
p 0.511669 0.309078
|
|
p 1.019678 -0.040260
|
|
p 2.032062 -0.202851
|
|
p 4.049587 0.067000
|
|
p 8.070204 -0.008468
|
|
p 16.082675 0.000710
|
|
1
|
|
p 0.404825 1.000000
|
|
1
|
|
d 0.299432 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Xe','Element Symbol: Xe
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -15.276046
|
|
CCSD(T)-Energy: -15.445559
|
|
9
|
|
s 0.102640 0.191464
|
|
s 0.213839 0.622770
|
|
s 0.445507 0.534309
|
|
s 0.928158 -0.198001
|
|
s 1.933703 -0.566409
|
|
s 4.028632 0.286498
|
|
s 8.393159 -0.056363
|
|
s 17.486112 0.008649
|
|
s 36.430159 -0.001133
|
|
1
|
|
s 0.141271 1.000000
|
|
1
|
|
s 0.525354 1.000000
|
|
9
|
|
p 0.064650 0.098971
|
|
p 0.128837 0.311502
|
|
p 0.256753 0.460882
|
|
p 0.511669 0.309078
|
|
p 1.019678 -0.040260
|
|
p 2.032062 -0.202851
|
|
p 4.049587 0.067000
|
|
p 8.070204 -0.008468
|
|
p 16.082675 0.000710
|
|
1
|
|
p 0.129211 1.000000
|
|
1
|
|
p 0.655418 1.000000
|
|
1
|
|
d 0.226214 1.000000
|
|
1
|
|
d 0.397375 1.000000
|
|
1
|
|
f 0.496836 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Cs','Element Symbol: Cs
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.127674
|
|
CCSD(T)-Energy: -0.127674
|
|
9
|
|
s 0.011442 0.303329
|
|
s 0.025922 0.824883
|
|
s 0.058728 0.058011
|
|
s 0.133054 -0.209752
|
|
s 0.301446 -0.290149
|
|
s 0.682952 0.194247
|
|
s 1.547285 -0.052400
|
|
s 3.505507 0.010597
|
|
s 7.942027 -0.001633
|
|
1
|
|
s 0.031425 1.000000
|
|
9
|
|
p 0.008763 0.107173
|
|
p 0.019961 0.250585
|
|
p 0.045467 -0.348843
|
|
p 0.103563 0.160806
|
|
p 0.235895 -0.011956
|
|
p 0.537318 -0.001447
|
|
p 1.223896 -0.000973
|
|
p 2.787774 0.000658
|
|
p 6.349954 -0.000179
|
|
1
|
|
p 0.187114 1.000000
|
|
1
|
|
d 0.105800 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cs','Element Symbol: Cs
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.127674
|
|
CCSD(T)-Energy: -0.127674
|
|
9
|
|
s 0.011442 0.303329
|
|
s 0.025922 0.824883
|
|
s 0.058728 0.058011
|
|
s 0.133054 -0.209752
|
|
s 0.301446 -0.290149
|
|
s 0.682952 0.194247
|
|
s 1.547285 -0.052400
|
|
s 3.505507 0.010597
|
|
s 7.942027 -0.001633
|
|
1
|
|
s 0.030554 1.000000
|
|
1
|
|
s 0.113847 1.000000
|
|
9
|
|
p 0.008763 0.107173
|
|
p 0.019961 0.250585
|
|
p 0.045467 -0.348843
|
|
p 0.103563 0.160806
|
|
p 0.235895 -0.011956
|
|
p 0.537318 -0.001447
|
|
p 1.223896 -0.000973
|
|
p 2.787774 0.000658
|
|
p 6.349954 -0.000179
|
|
1
|
|
p 0.014390 1.000000
|
|
1
|
|
p 0.116111 1.000000
|
|
1
|
|
d 0.055589 1.000000
|
|
1
|
|
d 0.241832 1.000000
|
|
1
|
|
f 0.180414 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ba','Element Symbol: Ba
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.610170
|
|
CCSD(T)-Energy: -1.675304
|
|
9
|
|
s 0.026951 0.124528
|
|
s 0.061991 0.149294
|
|
s 0.142589 0.000545
|
|
s 0.327978 -0.296677
|
|
s 0.754402 0.159361
|
|
s 1.735248 -0.038868
|
|
s 3.991352 0.007982
|
|
s 9.180759 -0.001801
|
|
s 21.117236 0.000323
|
|
1
|
|
s 0.074407 1.000000
|
|
9
|
|
p 0.004072 0.001465
|
|
p 0.009364 -0.008152
|
|
p 0.021535 0.082879
|
|
p 0.049525 0.134238
|
|
p 0.113895 0.044910
|
|
p 0.261930 -0.204506
|
|
p 0.602371 0.071512
|
|
p 1.385297 -0.012600
|
|
p 3.185823 0.001672
|
|
1
|
|
p 0.082723 1.000000
|
|
1
|
|
d 0.290433 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ba','Element Symbol: Ba
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.614237
|
|
CCSD(T)-Energy: -1.682836
|
|
9
|
|
s 0.026951 0.124528
|
|
s 0.061991 0.149294
|
|
s 0.142589 0.000545
|
|
s 0.327978 -0.296677
|
|
s 0.754402 0.159361
|
|
s 1.735248 -0.038868
|
|
s 3.991352 0.007982
|
|
s 9.180759 -0.001801
|
|
s 21.117236 0.000323
|
|
1
|
|
s 0.046036 1.000000
|
|
1
|
|
s 0.358001 1.000000
|
|
9
|
|
p 0.004072 0.001465
|
|
p 0.009364 -0.008152
|
|
p 0.021535 0.082879
|
|
p 0.049525 0.134238
|
|
p 0.113895 0.044910
|
|
p 0.261930 -0.204506
|
|
p 0.602371 0.071512
|
|
p 1.385297 -0.012600
|
|
p 3.185823 0.001672
|
|
1
|
|
p 0.179177 1.000000
|
|
1
|
|
p 0.108351 1.000000
|
|
1
|
|
d 0.083501 1.000000
|
|
1
|
|
d 0.336189 1.000000
|
|
1
|
|
f 0.166563 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Tl','Element Symbol: Tl
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.885092
|
|
CCSD(T)-Energy: -1.914322
|
|
9
|
|
s 0.062145 0.342000
|
|
s 0.123848 0.545081
|
|
s 0.246813 0.349532
|
|
s 0.491866 0.191962
|
|
s 0.980226 -1.133349
|
|
s 1.953465 0.667322
|
|
s 3.893007 -0.183402
|
|
s 7.758267 0.036089
|
|
s 15.461238 -0.005048
|
|
1
|
|
s 0.093384 1.000000
|
|
9
|
|
p 0.026802 0.849514
|
|
p 0.054580 -0.193930
|
|
p 0.111148 0.480000
|
|
p 0.226344 -0.014563
|
|
p 0.460933 0.099645
|
|
p 0.938656 -0.202294
|
|
p 1.911505 0.080577
|
|
p 3.892639 -0.016631
|
|
p 7.927075 0.002321
|
|
1
|
|
p 0.022400 1.000000
|
|
1
|
|
d 0.118701 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Tl','Element Symbol: Tl
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.882960
|
|
CCSD(T)-Energy: -1.920596
|
|
9
|
|
s 0.062145 0.342000
|
|
s 0.123848 0.545081
|
|
s 0.246813 0.349532
|
|
s 0.491866 0.191962
|
|
s 0.980226 -1.133349
|
|
s 1.953465 0.667322
|
|
s 3.893007 -0.183402
|
|
s 7.758267 0.036089
|
|
s 15.461238 -0.005048
|
|
1
|
|
s 0.068675 1.000000
|
|
1
|
|
s 0.224321 1.000000
|
|
9
|
|
p 0.026802 0.849514
|
|
p 0.054580 -0.193930
|
|
p 0.111148 0.480000
|
|
p 0.226344 -0.014563
|
|
p 0.460933 0.099645
|
|
p 0.938656 -0.202294
|
|
p 1.911505 0.080577
|
|
p 3.892639 -0.016631
|
|
p 7.927075 0.002321
|
|
1
|
|
p 0.028046 1.000000
|
|
1
|
|
p 0.141424 1.000000
|
|
1
|
|
d 0.149051 1.000000
|
|
1
|
|
d 0.594749 1.000000
|
|
1
|
|
f 0.231618 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Pb','Element Symbol: Pb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.307080
|
|
CCSD(T)-Energy: -3.347796
|
|
9
|
|
s 0.073981 0.324264
|
|
s 0.147087 0.571155
|
|
s 0.292431 0.374051
|
|
s 0.581400 0.124749
|
|
s 1.155914 -1.112721
|
|
s 2.298139 0.681231
|
|
s 4.569061 -0.191716
|
|
s 9.084013 0.037806
|
|
s 18.060446 -0.005225
|
|
1
|
|
s 0.027053 1.000000
|
|
9
|
|
p 0.036515 0.171402
|
|
p 0.072248 0.355473
|
|
p 0.142946 0.438265
|
|
p 0.282828 0.182315
|
|
p 0.559594 0.038526
|
|
p 1.107191 -0.295227
|
|
p 2.190647 0.129708
|
|
p 4.334333 -0.025877
|
|
p 8.575748 0.003106
|
|
1
|
|
p 0.050333 1.000000
|
|
1
|
|
d 0.143903 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Pb','Element Symbol: Pb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.307077
|
|
CCSD(T)-Energy: -3.359866
|
|
9
|
|
s 0.073981 0.324264
|
|
s 0.147087 0.571155
|
|
s 0.292431 0.374051
|
|
s 0.581400 0.124749
|
|
s 1.155914 -1.112721
|
|
s 2.298139 0.681231
|
|
s 4.569061 -0.191716
|
|
s 9.084013 0.037806
|
|
s 18.060446 -0.005225
|
|
1
|
|
s 0.093738 1.000000
|
|
1
|
|
s 0.216294 1.000000
|
|
9
|
|
p 0.036515 0.171402
|
|
p 0.072248 0.355473
|
|
p 0.142946 0.438265
|
|
p 0.282828 0.182315
|
|
p 0.559594 0.038526
|
|
p 1.107191 -0.295227
|
|
p 2.190647 0.129708
|
|
p 4.334333 -0.025877
|
|
p 8.575748 0.003106
|
|
1
|
|
p 0.364049 1.000000
|
|
1
|
|
p 0.064386 1.000000
|
|
1
|
|
d 0.172323 1.000000
|
|
1
|
|
d 0.607293 1.000000
|
|
1
|
|
f 0.238404 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Bi','Element Symbol: Bi
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.265446
|
|
CCSD(T)-Energy: -5.312492
|
|
9
|
|
s 0.082248 0.282386
|
|
s 0.164490 0.593494
|
|
s 0.328968 0.424216
|
|
s 0.657912 0.038472
|
|
s 1.315777 -0.999227
|
|
s 2.631462 0.598472
|
|
s 5.262739 -0.160394
|
|
s 10.525107 0.030465
|
|
s 21.049473 -0.004168
|
|
1
|
|
s 0.033232 1.000000
|
|
9
|
|
p 0.044793 0.143664
|
|
p 0.087289 0.347153
|
|
p 0.170104 0.460130
|
|
p 0.331490 0.210922
|
|
p 0.645988 0.005175
|
|
p 1.258866 -0.293261
|
|
p 2.453207 0.131047
|
|
p 4.780671 -0.025394
|
|
p 9.316301 0.002893
|
|
1
|
|
p 0.061071 1.000000
|
|
1
|
|
d 0.168534 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Bi','Element Symbol: Bi
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.265442
|
|
CCSD(T)-Energy: -5.331111
|
|
9
|
|
s 0.082248 0.282386
|
|
s 0.164490 0.593494
|
|
s 0.328968 0.424216
|
|
s 0.657912 0.038472
|
|
s 1.315777 -0.999227
|
|
s 2.631462 0.598472
|
|
s 5.262739 -0.160394
|
|
s 10.525107 0.030465
|
|
s 21.049473 -0.004168
|
|
1
|
|
s 0.106821 1.000000
|
|
1
|
|
s 0.302685 1.000000
|
|
9
|
|
p 0.044793 0.143664
|
|
p 0.087289 0.347153
|
|
p 0.170104 0.460130
|
|
p 0.331490 0.210922
|
|
p 0.645988 0.005175
|
|
p 1.258866 -0.293261
|
|
p 2.453207 0.131047
|
|
p 4.780671 -0.025394
|
|
p 9.316301 0.002893
|
|
1
|
|
p 0.418167 1.000000
|
|
1
|
|
p 0.080749 1.000000
|
|
1
|
|
d 0.202607 1.000000
|
|
1
|
|
d 0.774412 1.000000
|
|
1
|
|
f 0.256449 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Po','Element Symbol: Po
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -7.719173
|
|
CCSD(T)-Energy: -7.776804
|
|
9
|
|
s 0.088283 0.231892
|
|
s 0.178248 0.604604
|
|
s 0.359891 0.486838
|
|
s 0.726636 -0.020877
|
|
s 1.467111 -0.915693
|
|
s 2.962164 0.530287
|
|
s 5.980742 -0.134624
|
|
s 12.075388 0.024651
|
|
s 24.380753 -0.003353
|
|
1
|
|
s 0.037768 1.000000
|
|
9
|
|
p 0.044924 0.081132
|
|
p 0.089086 0.312154
|
|
p 0.176659 0.485758
|
|
p 0.350319 0.289954
|
|
p 0.694690 -0.005099
|
|
p 1.377585 -0.290284
|
|
p 2.731780 0.120724
|
|
p 5.417177 -0.021788
|
|
p 10.742374 0.002411
|
|
1
|
|
p 0.062466 1.000000
|
|
1
|
|
d 0.180317 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Po','Element Symbol: Po
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -7.720131
|
|
CCSD(T)-Energy: -7.811554
|
|
9
|
|
s 0.088283 0.231892
|
|
s 0.178248 0.604604
|
|
s 0.359891 0.486838
|
|
s 0.726636 -0.020877
|
|
s 1.467111 -0.915693
|
|
s 2.962164 0.530287
|
|
s 5.980742 -0.134624
|
|
s 12.075388 0.024651
|
|
s 24.380753 -0.003353
|
|
1
|
|
s 0.121540 1.000000
|
|
1
|
|
s 0.294130 1.000000
|
|
9
|
|
p 0.044924 0.081132
|
|
p 0.089086 0.312154
|
|
p 0.176659 0.485758
|
|
p 0.350319 0.289954
|
|
p 0.694690 -0.005099
|
|
p 1.377585 -0.290284
|
|
p 2.731780 0.120724
|
|
p 5.417177 -0.021788
|
|
p 10.742374 0.002411
|
|
1
|
|
p 0.085474 1.000000
|
|
1
|
|
p 0.447719 1.000000
|
|
1
|
|
d 0.223321 1.000000
|
|
1
|
|
d 0.766801 1.000000
|
|
1
|
|
f 0.260178 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'At','Element Symbol: At
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -10.819016
|
|
CCSD(T)-Energy: -10.889430
|
|
9
|
|
s 0.100143 0.225290
|
|
s 0.199361 0.601541
|
|
s 0.396881 0.515609
|
|
s 0.790095 -0.010167
|
|
s 1.572891 -0.996102
|
|
s 3.131250 0.588717
|
|
s 6.233573 -0.152415
|
|
s 12.409558 0.028000
|
|
s 24.704472 -0.003759
|
|
1
|
|
s 0.042701 1.000000
|
|
9
|
|
p 0.053678 0.126224
|
|
p 0.104254 0.308300
|
|
p 0.202485 0.458455
|
|
p 0.393270 0.283998
|
|
p 0.763818 0.007241
|
|
p 1.483503 -0.319237
|
|
p 2.881292 0.136193
|
|
p 5.596107 -0.024849
|
|
p 10.868879 0.002680
|
|
1
|
|
p 0.074570 1.000000
|
|
1
|
|
d 0.204779 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'At','Element Symbol: At
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -10.820093
|
|
CCSD(T)-Energy: -10.936769
|
|
9
|
|
s 0.100143 0.225290
|
|
s 0.199361 0.601541
|
|
s 0.396881 0.515609
|
|
s 0.790095 -0.010167
|
|
s 1.572891 -0.996102
|
|
s 3.131250 0.588717
|
|
s 6.233573 -0.152415
|
|
s 12.409558 0.028000
|
|
s 24.704472 -0.003759
|
|
1
|
|
s 0.126317 1.000000
|
|
1
|
|
s 0.348625 1.000000
|
|
9
|
|
p 0.053678 0.126224
|
|
p 0.104254 0.308300
|
|
p 0.202485 0.458455
|
|
p 0.393270 0.283998
|
|
p 0.763818 0.007241
|
|
p 1.483503 -0.319237
|
|
p 2.881292 0.136193
|
|
p 5.596107 -0.024849
|
|
p 10.868879 0.002680
|
|
1
|
|
p 0.505772 1.000000
|
|
1
|
|
p 0.098494 1.000000
|
|
1
|
|
d 0.251072 1.000000
|
|
1
|
|
d 0.812390 1.000000
|
|
1
|
|
f 0.303469 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Rn','Element Symbol: Rn
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -14.624183
|
|
CCSD(T)-Energy: -14.692789
|
|
9
|
|
s 0.107979 0.206817
|
|
s 0.216651 0.608890
|
|
s 0.434692 0.544015
|
|
s 0.872173 -0.082252
|
|
s 1.749941 -0.878709
|
|
s 3.511108 0.506465
|
|
s 7.044740 -0.124315
|
|
s 14.134673 0.021988
|
|
s 28.360021 -0.002930
|
|
1
|
|
s 0.459987 1.000000
|
|
9
|
|
p 0.061896 0.115991
|
|
p 0.119480 0.305963
|
|
p 0.230636 0.465939
|
|
p 0.445207 0.298902
|
|
p 0.859401 -0.018422
|
|
p 1.658936 -0.304231
|
|
p 3.202311 0.129646
|
|
p 6.181551 -0.022935
|
|
p 11.932499 0.002383
|
|
1
|
|
p 0.365679 1.000000
|
|
1
|
|
d 0.226604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rn','Element Symbol: Rn
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -14.624183
|
|
CCSD(T)-Energy: -14.758992
|
|
9
|
|
s 0.107979 0.206817
|
|
s 0.216651 0.608890
|
|
s 0.434692 0.544015
|
|
s 0.872173 -0.082252
|
|
s 1.749941 -0.878709
|
|
s 3.511108 0.506465
|
|
s 7.044740 -0.124315
|
|
s 14.134673 0.021988
|
|
s 28.360021 -0.002930
|
|
1
|
|
s 0.139908 1.000000
|
|
1
|
|
s 0.407257 1.000000
|
|
9
|
|
p 0.061896 0.115991
|
|
p 0.119480 0.305963
|
|
p 0.230636 0.465939
|
|
p 0.445207 0.298902
|
|
p 0.859401 -0.018422
|
|
p 1.658936 -0.304231
|
|
p 3.202311 0.129646
|
|
p 6.181551 -0.022935
|
|
p 11.932499 0.002383
|
|
1
|
|
p 0.571486 1.000000
|
|
1
|
|
p 0.116353 1.000000
|
|
1
|
|
d 0.282444 1.000000
|
|
1
|
|
d 0.826899 1.000000
|
|
1
|
|
f 0.343560 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'H','Element Symbol: H
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.499045
|
|
CCSD(T)-Energy: -0.499045
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.170483 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'H','Element Symbol: H
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.499043
|
|
CCSD(T)-Energy: -0.499043
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.170654 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.495357 1.000000
|
|
1
|
|
d 0.955745 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'H','Element Symbol: H
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.499916
|
|
CCSD(T)-Energy: -0.499916
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.120599 1.000000
|
|
1
|
|
s 0.404783 1.000000
|
|
1
|
|
s 0.715129 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.774536 1.000000
|
|
1
|
|
p 0.263038 1.000000
|
|
1
|
|
d 2.315883 1.000000
|
|
1
|
|
d 0.636656 1.000000
|
|
1
|
|
f 1.130819 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'H','Element Symbol: H
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.499905
|
|
CCSD(T)-Energy: -0.499905
|
|
9
|
|
s 0.013000 0.000706
|
|
s 0.029900 -0.002119
|
|
s 0.068770 0.057693
|
|
s 0.158170 0.230695
|
|
s 0.363792 0.277612
|
|
s 0.836721 0.169833
|
|
s 1.924458 0.097443
|
|
s 4.426254 0.029966
|
|
s 10.180385 -0.000452
|
|
1
|
|
s 0.122344 1.000000
|
|
1
|
|
s 0.402892 1.000000
|
|
1
|
|
s 0.715047 1.000000
|
|
1
|
|
s 1.379838 1.000000
|
|
9
|
|
p 0.003000 0.001242
|
|
p 0.007800 -0.000913
|
|
p 0.020281 -0.000054
|
|
p 0.052730 -0.000238
|
|
p 0.137097 -0.011530
|
|
p 0.356451 -0.018235
|
|
p 0.926774 -0.013929
|
|
p 2.409612 -0.009395
|
|
p 6.264991 -0.000347
|
|
1
|
|
p 0.784765 1.000000
|
|
1
|
|
p 0.173606 1.000000
|
|
1
|
|
p 0.513665 1.000000
|
|
1
|
|
d 2.917388 1.000000
|
|
1
|
|
d 0.466379 1.000000
|
|
1
|
|
d 1.132171 1.000000
|
|
1
|
|
f 1.649608 1.000000
|
|
1
|
|
f 0.793185 1.000000
|
|
1
|
|
g 1.606813 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'He','Element Symbol: He
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.878934
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.321750 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'He','Element Symbol: He
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.898728
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.667868 1.000000
|
|
1
|
|
s 0.224485 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 1.492028 1.000000
|
|
1
|
|
d 1.913792 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'He','Element Symbol: He
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.902207
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 0.937228 1.000000
|
|
1
|
|
s 1.223567 1.000000
|
|
1
|
|
s 0.229163 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 3.888767 1.000000
|
|
1
|
|
p 1.015492 1.000000
|
|
1
|
|
d 0.939402 1.000000
|
|
1
|
|
d 3.054371 1.000000
|
|
1
|
|
f 1.021427 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'He','Element Symbol: He
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -2.861932
|
|
CCSD(T)-Energy: -2.902789
|
|
9
|
|
s 0.077786 0.012425
|
|
s 0.161528 0.128251
|
|
s 0.335425 0.282221
|
|
s 0.696535 0.292427
|
|
s 1.446408 0.215025
|
|
s 3.003576 0.125450
|
|
s 6.237154 0.064912
|
|
s 12.951926 0.038892
|
|
s 26.895662 0.002531
|
|
1
|
|
s 1.324312 1.000000
|
|
1
|
|
s 0.876976 1.000000
|
|
1
|
|
s 0.294075 1.000000
|
|
1
|
|
s 0.116506 1.000000
|
|
8
|
|
p 0.228528 -0.000116
|
|
p 0.422019 2.116950
|
|
p 0.779333 -2.182954
|
|
p 1.439180 1.545850
|
|
p 2.657706 -0.879477
|
|
p 4.907934 0.469710
|
|
p 9.063386 -0.224631
|
|
p 16.737180 0.098422
|
|
1
|
|
p 6.741009 1.000000
|
|
1
|
|
p 2.647340 1.000000
|
|
1
|
|
p 0.893850 1.000000
|
|
1
|
|
d 1.842278 1.000000
|
|
1
|
|
d 2.175208 1.000000
|
|
1
|
|
d 4.285515 1.000000
|
|
1
|
|
f 0.749734 1.000000
|
|
1
|
|
f 1.632074 1.000000
|
|
1
|
|
g 0.623669 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Li','Element Symbol: Li
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.195611
|
|
CCSD(T)-Energy: -0.195611
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.103721 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.070391 1.000000
|
|
1
|
|
d 0.110720 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Li','Element Symbol: Li
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.196093
|
|
CCSD(T)-Energy: -0.196093
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.026170 1.000000
|
|
1
|
|
s 0.132259 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.052959 1.000000
|
|
1
|
|
p 0.110075 1.000000
|
|
1
|
|
d 0.067795 1.000000
|
|
1
|
|
d 0.177140 1.000000
|
|
1
|
|
f 0.180758 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Li','Element Symbol: Li
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.196307
|
|
CCSD(T)-Energy: -0.196307
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.024834 1.000000
|
|
1
|
|
s 0.109770 1.000000
|
|
1
|
|
s 0.519693 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.070662 1.000000
|
|
1
|
|
p 0.115823 1.000000
|
|
1
|
|
p 0.207505 1.000000
|
|
1
|
|
d 0.029817 1.000000
|
|
1
|
|
d 0.089353 1.000000
|
|
1
|
|
d 0.214990 1.000000
|
|
1
|
|
f 0.099930 1.000000
|
|
1
|
|
f 0.240323 1.000000
|
|
1
|
|
g 0.199570 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Li','Element Symbol: Li
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.196315
|
|
CCSD(T)-Energy: -0.196315
|
|
9
|
|
s 0.010125 0.007841
|
|
s 0.023437 0.258118
|
|
s 0.054251 0.423307
|
|
s 0.125581 0.167825
|
|
s 0.290697 -0.068332
|
|
s 0.672909 -0.119269
|
|
s 1.557659 0.007736
|
|
s 3.605689 0.003630
|
|
s 8.346494 -0.000646
|
|
1
|
|
s 0.025010 1.000000
|
|
1
|
|
s 0.104917 1.000000
|
|
1
|
|
s 0.670681 1.000000
|
|
1
|
|
s 1.004881 1.000000
|
|
9
|
|
p 0.018300 -0.005906
|
|
p 0.031699 -0.031422
|
|
p 0.054908 -0.043628
|
|
p 0.095111 -0.016781
|
|
p 0.164751 -0.078594
|
|
p 0.285379 0.015562
|
|
p 0.494330 -0.030830
|
|
p 0.856273 0.006185
|
|
p 1.483225 -0.008621
|
|
1
|
|
p 0.081041 1.000000
|
|
1
|
|
p 0.138470 1.000000
|
|
1
|
|
p 0.404355 1.000000
|
|
1
|
|
p 0.806184 1.000000
|
|
1
|
|
d 0.065574 1.000000
|
|
1
|
|
d 0.835758 1.000000
|
|
1
|
|
d 0.161784 1.000000
|
|
1
|
|
d 0.986350 1.000000
|
|
1
|
|
f 0.152988 1.000000
|
|
1
|
|
f 0.420698 1.000000
|
|
1
|
|
f 0.856748 1.000000
|
|
1
|
|
g 0.254479 1.000000
|
|
1
|
|
g 0.457496 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Be','Element Symbol: Be
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.956838
|
|
CCSD(T)-Energy: -1.000525
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.239392 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.222969 1.000000
|
|
1
|
|
d 0.217340 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Be','Element Symbol: Be
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.961729
|
|
CCSD(T)-Energy: -1.008436
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.060913 1.000000
|
|
1
|
|
s 0.357735 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.728274 1.000000
|
|
1
|
|
p 0.165173 1.000000
|
|
1
|
|
d 0.113241 1.000000
|
|
1
|
|
d 0.305198 1.000000
|
|
1
|
|
f 0.272841 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Be','Element Symbol: Be
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.961844
|
|
CCSD(T)-Energy: -1.009630
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.012287 1.000000
|
|
1
|
|
s 0.175341 1.000000
|
|
1
|
|
s 1.244398 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.317061 1.000000
|
|
1
|
|
p 1.585739 1.000000
|
|
1
|
|
p 0.108346 1.000000
|
|
1
|
|
d 0.125228 1.000000
|
|
1
|
|
d 0.801065 1.000000
|
|
1
|
|
d 0.301656 1.000000
|
|
1
|
|
f 0.153439 1.000000
|
|
1
|
|
f 0.377536 1.000000
|
|
1
|
|
g 0.338801 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Be','Element Symbol: Be
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.961942
|
|
CCSD(T)-Energy: -1.009970
|
|
9
|
|
s 0.030068 0.025105
|
|
s 0.054002 0.178890
|
|
s 0.096986 0.263939
|
|
s 0.174186 0.435946
|
|
s 0.312836 -0.008188
|
|
s 0.561850 0.049509
|
|
s 1.009077 -0.114576
|
|
s 1.812290 -0.067207
|
|
s 3.254852 0.017250
|
|
1
|
|
s 0.012778 1.000000
|
|
1
|
|
s 0.108807 1.000000
|
|
1
|
|
s 0.216157 1.000000
|
|
1
|
|
s 1.207279 1.000000
|
|
9
|
|
p 0.015064 0.735052
|
|
p 0.028584 -0.476214
|
|
p 0.054236 0.564806
|
|
p 0.102911 -0.108575
|
|
p 0.195269 0.233862
|
|
p 0.370513 -0.009003
|
|
p 0.703030 0.067510
|
|
p 1.333967 -0.002868
|
|
p 2.531139 0.017869
|
|
1
|
|
p 0.072561 1.000000
|
|
1
|
|
p 0.501715 1.000000
|
|
1
|
|
p 0.184471 1.000000
|
|
1
|
|
p 2.128672 1.000000
|
|
1
|
|
d 0.090175 1.000000
|
|
1
|
|
d 0.743653 1.000000
|
|
1
|
|
d 0.238494 1.000000
|
|
1
|
|
d 0.933001 1.000000
|
|
1
|
|
f 0.129140 1.000000
|
|
1
|
|
f 0.299150 1.000000
|
|
1
|
|
f 0.739023 1.000000
|
|
1
|
|
g 0.316080 1.000000
|
|
1
|
|
g 0.863442 1.000000
|
|
1
|
|
h 0.409080 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'B','Element Symbol: B
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -2.543713
|
|
CCSD(T)-Energy: -2.608984
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.082513 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.086803 1.000000
|
|
1
|
|
d 0.349879 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'B','Element Symbol: B
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -2.543736
|
|
CCSD(T)-Energy: -2.617159
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.626026 1.000000
|
|
1
|
|
s 0.092094 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.082056 1.000000
|
|
1
|
|
p 0.235016 1.000000
|
|
1
|
|
d 0.207316 1.000000
|
|
1
|
|
d 0.699153 1.000000
|
|
1
|
|
f 0.478872 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'B','Element Symbol: B
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -2.543755
|
|
CCSD(T)-Energy: -2.618972
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.082968 1.000000
|
|
1
|
|
s 0.305133 1.000000
|
|
1
|
|
s 0.422217 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.066445 1.000000
|
|
1
|
|
p 0.196614 1.000000
|
|
1
|
|
p 0.447031 1.000000
|
|
1
|
|
d 0.149100 1.000000
|
|
1
|
|
d 0.410733 1.000000
|
|
1
|
|
d 1.142614 1.000000
|
|
1
|
|
f 0.315902 1.000000
|
|
1
|
|
f 0.870011 1.000000
|
|
1
|
|
g 0.710746 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'B','Element Symbol: B
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -2.543756
|
|
CCSD(T)-Energy: -2.619409
|
|
9
|
|
s 0.040569 0.032031
|
|
s 0.081044 0.243317
|
|
s 0.161898 0.434636
|
|
s 0.323418 0.329581
|
|
s 0.646080 0.111875
|
|
s 1.290648 -0.078699
|
|
s 2.578276 -0.098781
|
|
s 5.150520 0.016164
|
|
s 10.288990 -0.000016
|
|
1
|
|
s 0.070664 1.000000
|
|
1
|
|
s 0.170896 1.000000
|
|
1
|
|
s 0.375720 1.000000
|
|
1
|
|
s 0.614105 1.000000
|
|
9
|
|
p 0.029207 0.019909
|
|
p 0.058408 0.141775
|
|
p 0.116803 0.294463
|
|
p 0.233582 0.309028
|
|
p 0.467115 0.236378
|
|
p 0.934132 0.131317
|
|
p 1.868068 0.066454
|
|
p 3.735743 0.021248
|
|
p 7.470701 0.002837
|
|
1
|
|
p 0.057917 1.000000
|
|
1
|
|
p 0.143772 1.000000
|
|
1
|
|
p 0.436327 1.000000
|
|
1
|
|
p 0.566611 1.000000
|
|
1
|
|
d 0.134838 1.000000
|
|
1
|
|
d 0.380163 1.000000
|
|
1
|
|
d 0.808233 1.000000
|
|
1
|
|
d 1.022256 1.000000
|
|
1
|
|
f 0.272717 1.000000
|
|
1
|
|
f 0.799174 1.000000
|
|
1
|
|
f 1.002171 1.000000
|
|
1
|
|
g 0.486131 1.000000
|
|
1
|
|
g 0.824366 1.000000
|
|
1
|
|
h 0.632779 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'C','Element Symbol: C
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.328990
|
|
CCSD(T)-Energy: -5.409230
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.127852 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.149161 1.000000
|
|
1
|
|
d 0.561161 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'C','Element Symbol: C
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.329011
|
|
CCSD(T)-Energy: -5.427351
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.921552 1.000000
|
|
1
|
|
s 0.132800 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.126772 1.000000
|
|
1
|
|
p 0.376742 1.000000
|
|
1
|
|
d 0.329486 1.000000
|
|
1
|
|
d 1.141611 1.000000
|
|
1
|
|
f 0.773485 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'C','Element Symbol: C
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -5.329029
|
|
CCSD(T)-Energy: -5.431486
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.109576 1.000000
|
|
1
|
|
s 0.846879 1.000000
|
|
1
|
|
s 0.269659 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.105389 1.000000
|
|
1
|
|
p 0.313254 1.000000
|
|
1
|
|
p 0.804681 1.000000
|
|
1
|
|
d 0.240171 1.000000
|
|
1
|
|
d 0.684884 1.000000
|
|
1
|
|
d 2.013760 1.000000
|
|
1
|
|
f 0.457302 1.000000
|
|
1
|
|
f 1.324930 1.000000
|
|
1
|
|
g 1.034180 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'C','Element Symbol: C
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -5.329030
|
|
CCSD(T)-Energy: -5.432494
|
|
9
|
|
s 0.051344 0.013991
|
|
s 0.102619 0.169852
|
|
s 0.205100 0.397529
|
|
s 0.409924 0.380369
|
|
s 0.819297 0.180113
|
|
s 1.637494 -0.033512
|
|
s 3.272791 -0.121499
|
|
s 6.541187 0.015176
|
|
s 13.073594 -0.000705
|
|
1
|
|
s 0.098302 1.000000
|
|
1
|
|
s 0.232034 1.000000
|
|
1
|
|
s 0.744448 1.000000
|
|
1
|
|
s 1.009914 1.000000
|
|
9
|
|
p 0.029281 0.001787
|
|
p 0.058547 0.050426
|
|
p 0.117063 0.191634
|
|
p 0.234064 0.302667
|
|
p 0.468003 0.289868
|
|
p 0.935757 0.210979
|
|
p 1.871016 0.112024
|
|
p 3.741035 0.054425
|
|
p 7.480076 0.021931
|
|
1
|
|
p 0.084047 1.000000
|
|
1
|
|
p 0.216618 1.000000
|
|
1
|
|
p 0.576869 1.000000
|
|
1
|
|
p 1.006252 1.000000
|
|
1
|
|
d 0.206619 1.000000
|
|
1
|
|
d 0.606933 1.000000
|
|
1
|
|
d 1.001526 1.000000
|
|
1
|
|
d 1.504882 1.000000
|
|
1
|
|
f 0.400573 1.000000
|
|
1
|
|
f 1.099564 1.000000
|
|
1
|
|
f 1.501091 1.000000
|
|
1
|
|
g 0.797648 1.000000
|
|
1
|
|
g 1.401343 1.000000
|
|
1
|
|
h 1.001703 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'N','Element Symbol: N
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.760290
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.175123 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.223042 1.000000
|
|
1
|
|
d 0.832058 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'N','Element Symbol: N
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.790402
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 1.202183 1.000000
|
|
1
|
|
s 0.163243 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.170104 1.000000
|
|
1
|
|
p 0.517547 1.000000
|
|
1
|
|
d 0.483567 1.000000
|
|
1
|
|
d 1.712416 1.000000
|
|
1
|
|
f 1.093097 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'N','Element Symbol: N
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.797800
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.135764 1.000000
|
|
1
|
|
s 0.310826 1.000000
|
|
1
|
|
s 1.625001 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.140736 1.000000
|
|
1
|
|
p 0.413103 1.000000
|
|
1
|
|
p 1.020750 1.000000
|
|
1
|
|
d 0.346233 1.000000
|
|
1
|
|
d 1.009895 1.000000
|
|
1
|
|
d 3.028459 1.000000
|
|
1
|
|
f 0.691129 1.000000
|
|
1
|
|
f 2.024747 1.000000
|
|
1
|
|
g 1.357512 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'N','Element Symbol: N
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -9.668376
|
|
CCSD(T)-Energy: -9.799731
|
|
9
|
|
s 0.098869 0.067266
|
|
s 0.211443 0.334290
|
|
s 0.452197 0.454257
|
|
s 0.967080 0.267861
|
|
s 2.068221 0.000248
|
|
s 4.423150 -0.132606
|
|
s 9.459462 0.014437
|
|
s 20.230246 0.000359
|
|
s 43.264919 -0.000094
|
|
1
|
|
s 0.115320 1.000000
|
|
1
|
|
s 0.286632 1.000000
|
|
1
|
|
s 0.702011 1.000000
|
|
1
|
|
s 1.532221 1.000000
|
|
9
|
|
p 0.073234 0.035758
|
|
p 0.145867 0.153945
|
|
p 0.290535 0.277656
|
|
p 0.578683 0.297676
|
|
p 1.152612 0.234403
|
|
p 2.295756 0.140321
|
|
p 4.572652 0.067219
|
|
p 9.107739 0.031594
|
|
p 18.140657 0.003301
|
|
1
|
|
p 0.120601 1.000000
|
|
1
|
|
p 0.322697 1.000000
|
|
1
|
|
p 0.978538 1.000000
|
|
1
|
|
p 1.272759 1.000000
|
|
1
|
|
d 0.305579 1.000000
|
|
1
|
|
d 0.891436 1.000000
|
|
1
|
|
d 1.542532 1.000000
|
|
1
|
|
d 2.798122 1.000000
|
|
1
|
|
f 0.587676 1.000000
|
|
1
|
|
f 1.592967 1.000000
|
|
1
|
|
f 2.443045 1.000000
|
|
1
|
|
g 1.038637 1.000000
|
|
1
|
|
g 2.842018 1.000000
|
|
1
|
|
h 2.272542 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'O','Element Symbol: O
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -15.705942
|
|
CCSD(T)-Energy: -15.829790
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.258551 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.267865 1.000000
|
|
1
|
|
d 1.232753 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'O','Element Symbol: O
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -15.708001
|
|
CCSD(T)-Energy: -15.882045
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 1.686633 1.000000
|
|
1
|
|
s 0.237997 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.184696 1.000000
|
|
1
|
|
p 0.600621 1.000000
|
|
1
|
|
d 0.669340 1.000000
|
|
1
|
|
d 2.404278 1.000000
|
|
1
|
|
f 1.423104 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'O','Element Symbol: O
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -15.708382
|
|
CCSD(T)-Energy: -15.897021
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.224380 1.000000
|
|
1
|
|
s 0.843157 1.000000
|
|
1
|
|
s 1.351771 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.148562 1.000000
|
|
1
|
|
p 0.452364 1.000000
|
|
1
|
|
p 1.106737 1.000000
|
|
1
|
|
d 0.455711 1.000000
|
|
1
|
|
d 1.344331 1.000000
|
|
1
|
|
d 4.008867 1.000000
|
|
1
|
|
f 0.876289 1.000000
|
|
1
|
|
f 2.763115 1.000000
|
|
1
|
|
g 1.759081 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'O','Element Symbol: O
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -15.708447
|
|
CCSD(T)-Energy: -15.901660
|
|
9
|
|
s 0.125346 0.055741
|
|
s 0.268022 0.304848
|
|
s 0.573098 0.453752
|
|
s 1.225429 0.295926
|
|
s 2.620277 0.019567
|
|
s 5.602818 -0.128627
|
|
s 11.980245 0.012024
|
|
s 25.616801 0.000407
|
|
s 54.775216 -0.000076
|
|
1
|
|
s 0.160664 1.000000
|
|
1
|
|
s 0.384526 1.000000
|
|
1
|
|
s 0.935157 1.000000
|
|
1
|
|
s 1.937532 1.000000
|
|
9
|
|
p 0.083598 0.044958
|
|
p 0.167017 0.150175
|
|
p 0.333673 0.255999
|
|
p 0.666627 0.281879
|
|
p 1.331816 0.242835
|
|
p 2.660761 0.161134
|
|
p 5.315785 0.082308
|
|
p 10.620108 0.039899
|
|
p 21.217318 0.004679
|
|
1
|
|
p 0.130580 1.000000
|
|
1
|
|
p 0.372674 1.000000
|
|
1
|
|
p 1.178227 1.000000
|
|
1
|
|
p 1.589967 1.000000
|
|
1
|
|
d 0.401152 1.000000
|
|
1
|
|
d 1.174596 1.000000
|
|
1
|
|
d 2.823972 1.000000
|
|
1
|
|
d 4.292433 1.000000
|
|
1
|
|
f 0.708666 1.000000
|
|
1
|
|
f 2.006788 1.000000
|
|
1
|
|
f 3.223721 1.000000
|
|
1
|
|
g 1.207657 1.000000
|
|
1
|
|
g 3.584495 1.000000
|
|
1
|
|
h 2.615818 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'F','Element Symbol: F
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -23.937019
|
|
CCSD(T)-Energy: -24.092506
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.344569 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.364831 1.000000
|
|
1
|
|
d 1.722479 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'F','Element Symbol: F
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -23.938224
|
|
CCSD(T)-Energy: -24.163204
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 2.289795 1.000000
|
|
1
|
|
s 0.327712 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.243660 1.000000
|
|
1
|
|
p 0.804181 1.000000
|
|
1
|
|
d 0.900763 1.000000
|
|
1
|
|
d 3.297425 1.000000
|
|
1
|
|
f 1.859274 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'F','Element Symbol: F
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -23.938443
|
|
CCSD(T)-Energy: -24.185741
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.294345 1.000000
|
|
1
|
|
s 1.048012 1.000000
|
|
1
|
|
s 1.705653 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.205805 1.000000
|
|
1
|
|
p 0.647240 1.000000
|
|
1
|
|
p 1.650688 1.000000
|
|
1
|
|
d 0.587354 1.000000
|
|
1
|
|
d 1.724392 1.000000
|
|
1
|
|
d 4.998085 1.000000
|
|
1
|
|
f 1.178147 1.000000
|
|
1
|
|
f 3.694285 1.000000
|
|
1
|
|
g 2.406583 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'F','Element Symbol: F
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -23.938492
|
|
CCSD(T)-Energy: -24.192900
|
|
9
|
|
s 0.172723 0.070240
|
|
s 0.364875 0.311088
|
|
s 0.770795 0.444675
|
|
s 1.628295 0.287011
|
|
s 3.439757 0.018759
|
|
s 7.266451 -0.128608
|
|
s 15.350300 0.009104
|
|
s 32.427348 0.000810
|
|
s 68.502433 -0.000133
|
|
1
|
|
s 0.191146 1.000000
|
|
1
|
|
s 0.459697 1.000000
|
|
1
|
|
s 1.250265 1.000000
|
|
1
|
|
s 2.542428 1.000000
|
|
9
|
|
p 0.101001 0.035321
|
|
p 0.204414 0.136924
|
|
p 0.413707 0.249353
|
|
p 0.837289 0.286620
|
|
p 1.694565 0.254541
|
|
p 3.429580 0.169572
|
|
p 6.941026 0.088542
|
|
p 14.047737 0.039843
|
|
p 28.430799 0.003378
|
|
1
|
|
p 0.170574 1.000000
|
|
1
|
|
p 0.489019 1.000000
|
|
1
|
|
p 1.505085 1.000000
|
|
1
|
|
p 2.018698 1.000000
|
|
1
|
|
d 0.517711 1.000000
|
|
1
|
|
d 1.523306 1.000000
|
|
1
|
|
d 3.901897 1.000000
|
|
1
|
|
d 5.603581 1.000000
|
|
1
|
|
f 0.981494 1.000000
|
|
1
|
|
f 2.950321 1.000000
|
|
1
|
|
f 4.297889 1.000000
|
|
1
|
|
g 1.638933 1.000000
|
|
1
|
|
g 4.619953 1.000000
|
|
1
|
|
h 2.963127 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ne','Element Symbol: Ne
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -34.900305
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.455383 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.472224 1.000000
|
|
1
|
|
d 2.371533 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ne','Element Symbol: Ne
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -34.976232
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.317767 1.000000
|
|
1
|
|
s 0.534557 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.294665 1.000000
|
|
1
|
|
p 0.962126 1.000000
|
|
1
|
|
d 1.134063 1.000000
|
|
1
|
|
d 4.161437 1.000000
|
|
1
|
|
f 2.556751 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ne','Element Symbol: Ne
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -35.017566
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.399186 1.000000
|
|
1
|
|
s 1.658402 1.000000
|
|
1
|
|
s 2.261159 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.245215 1.000000
|
|
1
|
|
p 0.757342 1.000000
|
|
1
|
|
p 1.938376 1.000000
|
|
1
|
|
d 0.738131 1.000000
|
|
1
|
|
d 2.188751 1.000000
|
|
1
|
|
d 6.170224 1.000000
|
|
1
|
|
f 1.589986 1.000000
|
|
1
|
|
f 4.849402 1.000000
|
|
1
|
|
g 3.228793 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ne','Element Symbol: Ne
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -34.709059
|
|
CCSD(T)-Energy: -35.027534
|
|
9
|
|
s 0.205835 0.057514
|
|
s 0.391384 0.215776
|
|
s 0.744196 0.374799
|
|
s 1.415048 0.326313
|
|
s 2.690638 0.166383
|
|
s 5.116103 -0.039149
|
|
s 9.727994 -0.085909
|
|
s 18.497256 0.006816
|
|
s 35.171534 0.000206
|
|
1
|
|
s 0.318678 1.000000
|
|
1
|
|
s 0.830178 1.000000
|
|
1
|
|
s 1.591904 1.000000
|
|
1
|
|
s 2.744999 1.000000
|
|
9
|
|
p 0.121772 0.029943
|
|
p 0.238248 0.114200
|
|
p 0.466136 0.219618
|
|
p 0.912002 0.268864
|
|
p 1.784344 0.256932
|
|
p 3.491095 0.191378
|
|
p 6.830378 0.112176
|
|
p 13.363732 0.063317
|
|
p 26.146332 0.008057
|
|
1
|
|
p 0.218226 1.000000
|
|
1
|
|
p 0.636921 1.000000
|
|
1
|
|
p 1.888191 1.000000
|
|
1
|
|
p 3.020108 1.000000
|
|
1
|
|
d 0.654924 1.000000
|
|
1
|
|
d 1.931502 1.000000
|
|
1
|
|
d 5.027566 1.000000
|
|
1
|
|
d 6.989700 1.000000
|
|
1
|
|
f 1.314297 1.000000
|
|
1
|
|
f 4.065928 1.000000
|
|
1
|
|
f 5.587487 1.000000
|
|
1
|
|
g 2.070925 1.000000
|
|
1
|
|
g 6.073107 1.000000
|
|
1
|
|
h 3.743118 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Na','Element Symbol: Na
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.174227
|
|
CCSD(T)-Energy: -0.174227
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.865135 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.106025 1.000000
|
|
1
|
|
d 0.050790 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Na','Element Symbol: Na
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.181799
|
|
CCSD(T)-Energy: -0.181799
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.067854 1.000000
|
|
1
|
|
s 0.550451 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.089406 1.000000
|
|
1
|
|
p 0.619273 1.000000
|
|
1
|
|
d 0.086920 1.000000
|
|
1
|
|
d 0.693014 1.000000
|
|
1
|
|
f 0.132402 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Na','Element Symbol: Na
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.181980
|
|
CCSD(T)-Energy: -0.181980
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.064915 1.000000
|
|
1
|
|
s 1.134458 1.000000
|
|
1
|
|
s 0.771046 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.059662 1.000000
|
|
1
|
|
p 0.096714 1.000000
|
|
1
|
|
p 0.552976 1.000000
|
|
1
|
|
d 0.046917 1.000000
|
|
1
|
|
d 0.813868 1.000000
|
|
1
|
|
d 0.127780 1.000000
|
|
1
|
|
f 0.129992 1.000000
|
|
1
|
|
f 0.626429 1.000000
|
|
1
|
|
g 0.588778 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Na','Element Symbol: Na
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.182034
|
|
CCSD(T)-Energy: -0.182034
|
|
9
|
|
s 0.013061 0.200118
|
|
s 0.030041 0.467652
|
|
s 0.069092 0.227738
|
|
s 0.158908 -0.061581
|
|
s 0.365481 -0.137533
|
|
s 0.840589 0.003323
|
|
s 1.933315 0.003741
|
|
s 4.446533 -0.001117
|
|
s 10.226816 0.000244
|
|
1
|
|
s 0.063999 1.000000
|
|
1
|
|
s 0.414207 1.000000
|
|
1
|
|
s 0.848058 1.000000
|
|
1
|
|
s 1.097178 1.000000
|
|
9
|
|
p 0.002593 -0.002840
|
|
p 0.006741 0.005340
|
|
p 0.017525 -0.025936
|
|
p 0.045563 -0.053466
|
|
p 0.118461 -0.053691
|
|
p 0.307987 0.014439
|
|
p 0.800738 0.006199
|
|
p 2.081847 -0.001026
|
|
p 5.412617 0.000168
|
|
1
|
|
p 0.062027 1.000000
|
|
1
|
|
p 0.098643 1.000000
|
|
1
|
|
p 0.404379 1.000000
|
|
1
|
|
p 0.845826 1.000000
|
|
1
|
|
d 0.058125 1.000000
|
|
1
|
|
d 0.824577 1.000000
|
|
1
|
|
d 0.131674 1.000000
|
|
1
|
|
d 0.979694 1.000000
|
|
1
|
|
f 0.112793 1.000000
|
|
1
|
|
f 0.429471 1.000000
|
|
1
|
|
f 0.848460 1.000000
|
|
1
|
|
g 0.285680 1.000000
|
|
1
|
|
g 0.467702 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Mg','Element Symbol: Mg
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.784324
|
|
CCSD(T)-Energy: -0.816857
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.162370 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.121683 1.000000
|
|
1
|
|
d 0.135526 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Mg','Element Symbol: Mg
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.784579
|
|
CCSD(T)-Energy: -0.819095
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.153453 1.000000
|
|
1
|
|
s 0.673960 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.126917 1.000000
|
|
1
|
|
p 1.118965 1.000000
|
|
1
|
|
d 0.095734 1.000000
|
|
1
|
|
d 0.274572 1.000000
|
|
1
|
|
f 0.148519 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Mg','Element Symbol: Mg
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -0.784736
|
|
CCSD(T)-Energy: -0.819621
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.023378 1.000000
|
|
1
|
|
s 0.188141 1.000000
|
|
1
|
|
s 0.616205 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.089167 1.000000
|
|
1
|
|
p 0.209210 1.000000
|
|
1
|
|
p 0.846859 1.000000
|
|
1
|
|
d 0.095526 1.000000
|
|
1
|
|
d 0.734089 1.000000
|
|
1
|
|
d 0.233222 1.000000
|
|
1
|
|
f 0.127025 1.000000
|
|
1
|
|
f 0.304907 1.000000
|
|
1
|
|
g 0.192272 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Mg','Element Symbol: Mg
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -0.784736
|
|
CCSD(T)-Energy: -0.819696
|
|
9
|
|
s 0.030975 0.165290
|
|
s 0.062959 0.506272
|
|
s 0.127970 0.333197
|
|
s 0.260111 0.057482
|
|
s 0.528700 -0.137614
|
|
s 1.074630 -0.135378
|
|
s 2.184285 0.048310
|
|
s 4.439759 -0.005312
|
|
s 9.024217 0.000465
|
|
1
|
|
s 0.023503 1.000000
|
|
1
|
|
s 0.061201 1.000000
|
|
1
|
|
s 0.764885 1.000000
|
|
1
|
|
s 1.054291 1.000000
|
|
9
|
|
p 0.047055 1.502038
|
|
p 0.083253 -1.433944
|
|
p 0.147298 1.318987
|
|
p 0.260611 -0.741124
|
|
p 0.461094 0.436300
|
|
p 0.815803 -0.243798
|
|
p 1.443383 0.086774
|
|
p 2.553745 -0.028677
|
|
p 4.518286 0.006085
|
|
1
|
|
p 0.082386 1.000000
|
|
1
|
|
p 0.177931 1.000000
|
|
1
|
|
p 0.385451 1.000000
|
|
1
|
|
p 0.833239 1.000000
|
|
1
|
|
d 0.102058 1.000000
|
|
1
|
|
d 0.815528 1.000000
|
|
1
|
|
d 0.222855 1.000000
|
|
1
|
|
d 0.973775 1.000000
|
|
1
|
|
f 0.141691 1.000000
|
|
1
|
|
f 0.425441 1.000000
|
|
1
|
|
f 0.847636 1.000000
|
|
1
|
|
g 0.171110 1.000000
|
|
1
|
|
g 0.438459 1.000000
|
|
1
|
|
h 0.360937 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Al','Element Symbol: Al
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.878786
|
|
CCSD(T)-Energy: -1.929382
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.044024 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.206631 1.000000
|
|
1
|
|
d 0.193079 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Al','Element Symbol: Al
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.878829
|
|
CCSD(T)-Energy: -1.936503
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.064303 1.000000
|
|
1
|
|
s 0.371009 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.035607 1.000000
|
|
1
|
|
p 0.090801 1.000000
|
|
1
|
|
d 0.115540 1.000000
|
|
1
|
|
d 0.359082 1.000000
|
|
1
|
|
f 0.254838 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Al','Element Symbol: Al
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -1.878847
|
|
CCSD(T)-Energy: -1.937937
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.058688 1.000000
|
|
1
|
|
s 0.150215 1.000000
|
|
1
|
|
s 0.324193 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.034866 1.000000
|
|
1
|
|
p 0.403929 1.000000
|
|
1
|
|
p 0.084117 1.000000
|
|
1
|
|
d 0.092392 1.000000
|
|
1
|
|
d 0.245212 1.000000
|
|
1
|
|
d 0.726318 1.000000
|
|
1
|
|
f 0.160909 1.000000
|
|
1
|
|
f 0.409285 1.000000
|
|
1
|
|
g 0.352027 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Al','Element Symbol: Al
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -1.878849
|
|
CCSD(T)-Energy: -1.938298
|
|
9
|
|
s 0.045518 0.206193
|
|
s 0.100308 0.559887
|
|
s 0.221051 0.407852
|
|
s 0.487132 -0.041098
|
|
s 1.073500 -0.238652
|
|
s 2.365686 0.038132
|
|
s 5.213294 -0.003935
|
|
s 11.488606 0.000470
|
|
s 25.317597 -0.000014
|
|
1
|
|
s 0.056415 1.000000
|
|
1
|
|
s 0.155063 1.000000
|
|
1
|
|
s 0.332041 1.000000
|
|
1
|
|
s 0.725343 1.000000
|
|
9
|
|
p 0.014848 0.009932
|
|
p 0.030967 0.160212
|
|
p 0.064586 0.389171
|
|
p 0.134700 0.373235
|
|
p 0.280932 0.195800
|
|
p 0.585913 0.022947
|
|
p 1.221985 -0.053293
|
|
p 2.548578 0.004846
|
|
p 5.315330 -0.000726
|
|
1
|
|
p 0.033949 1.000000
|
|
1
|
|
p 0.083154 1.000000
|
|
1
|
|
p 0.251360 1.000000
|
|
1
|
|
p 0.314422 1.000000
|
|
1
|
|
d 0.088652 1.000000
|
|
1
|
|
d 0.241216 1.000000
|
|
1
|
|
d 0.575129 1.000000
|
|
1
|
|
d 0.989127 1.000000
|
|
1
|
|
f 0.148598 1.000000
|
|
1
|
|
f 0.374850 1.000000
|
|
1
|
|
f 0.781006 1.000000
|
|
1
|
|
g 0.259548 1.000000
|
|
1
|
|
g 0.561381 1.000000
|
|
1
|
|
h 0.328731 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Si','Element Symbol: Si
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.678618
|
|
CCSD(T)-Energy: -3.747344
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.059803 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.081570 1.000000
|
|
1
|
|
d 0.283626 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Si','Element Symbol: Si
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.678653
|
|
CCSD(T)-Energy: -3.762543
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.090113 1.000000
|
|
1
|
|
s 0.507467 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.056148 1.000000
|
|
1
|
|
p 0.146758 1.000000
|
|
1
|
|
d 0.170395 1.000000
|
|
1
|
|
d 0.539756 1.000000
|
|
1
|
|
f 0.352999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Si','Element Symbol: Si
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -3.678670
|
|
CCSD(T)-Energy: -3.765849
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.079900 1.000000
|
|
1
|
|
s 0.206024 1.000000
|
|
1
|
|
s 0.435017 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.054575 1.000000
|
|
1
|
|
p 0.599112 1.000000
|
|
1
|
|
p 0.134681 1.000000
|
|
1
|
|
d 0.133118 1.000000
|
|
1
|
|
d 0.350967 1.000000
|
|
1
|
|
d 1.063961 1.000000
|
|
1
|
|
f 0.211319 1.000000
|
|
1
|
|
f 0.535932 1.000000
|
|
1
|
|
g 0.465365 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Si','Element Symbol: Si
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -3.678671
|
|
CCSD(T)-Energy: -3.766704
|
|
9
|
|
s 0.059887 0.167492
|
|
s 0.130108 0.532550
|
|
s 0.282668 0.464290
|
|
s 0.614115 -0.002322
|
|
s 1.334205 -0.268234
|
|
s 2.898645 0.031921
|
|
s 6.297493 -0.000106
|
|
s 13.681707 -0.000145
|
|
s 29.724387 0.000067
|
|
1
|
|
s 0.075500 1.000000
|
|
1
|
|
s 0.196459 1.000000
|
|
1
|
|
s 0.424036 1.000000
|
|
1
|
|
s 0.920486 1.000000
|
|
9
|
|
p 0.036525 0.078761
|
|
p 0.076137 0.308331
|
|
p 0.158712 0.417773
|
|
p 0.330843 0.281676
|
|
p 0.689658 0.069876
|
|
p 1.437625 -0.056306
|
|
p 2.996797 0.000744
|
|
p 6.246966 -0.000259
|
|
p 13.022097 -0.000022
|
|
1
|
|
p 0.048136 1.000000
|
|
1
|
|
p 0.115813 1.000000
|
|
1
|
|
p 0.238594 1.000000
|
|
1
|
|
p 0.496918 1.000000
|
|
1
|
|
d 0.127945 1.000000
|
|
1
|
|
d 0.353096 1.000000
|
|
1
|
|
d 0.805426 1.000000
|
|
1
|
|
d 1.247695 1.000000
|
|
1
|
|
f 0.172876 1.000000
|
|
1
|
|
f 0.402208 1.000000
|
|
1
|
|
f 0.833081 1.000000
|
|
1
|
|
g 0.299885 1.000000
|
|
1
|
|
g 0.647054 1.000000
|
|
1
|
|
h 0.557542 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'P','Element Symbol: P
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.441694
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.077260 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.113433 1.000000
|
|
1
|
|
d 0.390944 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'P','Element Symbol: P
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.468391
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.115288 1.000000
|
|
1
|
|
s 0.646066 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.076568 1.000000
|
|
1
|
|
p 0.200301 1.000000
|
|
1
|
|
d 0.234543 1.000000
|
|
1
|
|
d 0.753299 1.000000
|
|
1
|
|
f 0.468762 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'P','Element Symbol: P
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.474649
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.098851 1.000000
|
|
1
|
|
s 0.255593 1.000000
|
|
1
|
|
s 0.546057 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.074522 1.000000
|
|
1
|
|
p 0.764539 1.000000
|
|
1
|
|
p 0.182211 1.000000
|
|
1
|
|
d 0.186505 1.000000
|
|
1
|
|
d 0.502400 1.000000
|
|
1
|
|
d 1.576445 1.000000
|
|
1
|
|
f 0.280702 1.000000
|
|
1
|
|
f 0.719161 1.000000
|
|
1
|
|
g 0.599144 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'P','Element Symbol: P
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -6.359075
|
|
CCSD(T)-Energy: -6.476249
|
|
9
|
|
s 0.074718 0.140225
|
|
s 0.160834 0.506746
|
|
s 0.346202 0.499893
|
|
s 0.745215 0.037301
|
|
s 1.604109 -0.284591
|
|
s 3.452917 0.024766
|
|
s 7.432561 0.001798
|
|
s 15.998924 -0.000314
|
|
s 34.438408 0.000088
|
|
1
|
|
s 0.082092 1.000000
|
|
1
|
|
s 0.195525 1.000000
|
|
1
|
|
s 0.434767 1.000000
|
|
1
|
|
s 1.027573 1.000000
|
|
9
|
|
p 0.050242 0.072095
|
|
p 0.102391 0.278735
|
|
p 0.208669 0.411034
|
|
p 0.425256 0.304724
|
|
p 0.866651 0.091727
|
|
p 1.766191 -0.057060
|
|
p 3.599410 -0.005103
|
|
p 7.335418 0.000328
|
|
p 14.949217 -0.000046
|
|
1
|
|
p 0.074159 1.000000
|
|
1
|
|
p 0.189382 1.000000
|
|
1
|
|
p 0.470798 1.000000
|
|
1
|
|
p 0.815677 1.000000
|
|
1
|
|
d 0.167800 1.000000
|
|
1
|
|
d 0.457307 1.000000
|
|
1
|
|
d 1.021650 1.000000
|
|
1
|
|
d 1.598720 1.000000
|
|
1
|
|
f 0.214751 1.000000
|
|
1
|
|
f 0.482380 1.000000
|
|
1
|
|
f 0.984966 1.000000
|
|
1
|
|
g 0.406484 1.000000
|
|
1
|
|
g 0.924507 1.000000
|
|
1
|
|
h 0.831913 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'S','Element Symbol: S
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.955307
|
|
CCSD(T)-Energy: -10.063831
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.098454 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.128926 1.000000
|
|
1
|
|
d 0.514135 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'S','Element Symbol: S
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.957145
|
|
CCSD(T)-Energy: -10.114756
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.146642 1.000000
|
|
1
|
|
s 0.792025 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.088694 1.000000
|
|
1
|
|
p 0.247967 1.000000
|
|
1
|
|
d 0.292889 1.000000
|
|
1
|
|
d 0.950659 1.000000
|
|
1
|
|
f 0.573218 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'S','Element Symbol: S
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -9.957360
|
|
CCSD(T)-Energy: -10.127207
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.123759 1.000000
|
|
1
|
|
s 0.315587 1.000000
|
|
1
|
|
s 0.651905 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.078717 1.000000
|
|
1
|
|
p 0.202707 1.000000
|
|
1
|
|
p 0.301333 1.000000
|
|
1
|
|
d 0.215701 1.000000
|
|
1
|
|
d 0.560638 1.000000
|
|
1
|
|
d 1.588204 1.000000
|
|
1
|
|
f 0.356554 1.000000
|
|
1
|
|
f 0.961826 1.000000
|
|
1
|
|
g 0.694803 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'S','Element Symbol: S
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -9.957418
|
|
CCSD(T)-Energy: -10.131970
|
|
9
|
|
s 0.095120 0.140074
|
|
s 0.202385 0.490942
|
|
s 0.430611 0.515297
|
|
s 0.916203 0.050320
|
|
s 1.949388 -0.298908
|
|
s 4.147674 0.019827
|
|
s 8.824926 0.007266
|
|
s 18.776623 -0.001602
|
|
s 39.950656 0.000271
|
|
1
|
|
s 0.113918 1.000000
|
|
1
|
|
s 0.282790 1.000000
|
|
1
|
|
s 0.626702 1.000000
|
|
1
|
|
s 1.338226 1.000000
|
|
9
|
|
p 0.057087 0.081938
|
|
p 0.115901 0.251826
|
|
p 0.235305 0.376344
|
|
p 0.477723 0.320902
|
|
p 0.969889 0.143779
|
|
p 1.969099 -0.045543
|
|
p 3.997726 -0.017191
|
|
p 8.116307 0.002580
|
|
p 16.477979 -0.000222
|
|
1
|
|
p 0.079101 1.000000
|
|
1
|
|
p 0.210632 1.000000
|
|
1
|
|
p 0.522537 1.000000
|
|
1
|
|
p 0.924454 1.000000
|
|
1
|
|
d 0.186546 1.000000
|
|
1
|
|
d 0.462328 1.000000
|
|
1
|
|
d 0.955579 1.000000
|
|
1
|
|
d 2.334308 1.000000
|
|
1
|
|
f 0.274343 1.000000
|
|
1
|
|
f 0.661568 1.000000
|
|
1
|
|
f 1.389533 1.000000
|
|
1
|
|
g 0.486698 1.000000
|
|
1
|
|
g 1.166495 1.000000
|
|
1
|
|
h 0.839494 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Cl','Element Symbol: Cl
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -14.740423
|
|
CCSD(T)-Energy: -14.874246
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.120667 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.168333 1.000000
|
|
1
|
|
d 0.651071 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cl','Element Symbol: Cl
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -14.741759
|
|
CCSD(T)-Energy: -14.945231
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.185613 1.000000
|
|
1
|
|
s 0.991560 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.112268 1.000000
|
|
1
|
|
p 0.309583 1.000000
|
|
1
|
|
d 0.352357 1.000000
|
|
1
|
|
d 1.128796 1.000000
|
|
1
|
|
f 0.731999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Cl','Element Symbol: Cl
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -14.741946
|
|
CCSD(T)-Energy: -14.966388
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.161594 1.000000
|
|
1
|
|
s 0.440111 1.000000
|
|
1
|
|
s 0.848928 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.111309 1.000000
|
|
1
|
|
p 1.286881 1.000000
|
|
1
|
|
p 0.289403 1.000000
|
|
1
|
|
d 0.253063 1.000000
|
|
1
|
|
d 0.642589 1.000000
|
|
1
|
|
d 1.654717 1.000000
|
|
1
|
|
f 0.448175 1.000000
|
|
1
|
|
f 1.189807 1.000000
|
|
1
|
|
g 0.848307 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Cl','Element Symbol: Cl
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -14.741980
|
|
CCSD(T)-Energy: -14.972355
|
|
9
|
|
s 0.119944 0.148917
|
|
s 0.257348 0.503616
|
|
s 0.552157 0.523995
|
|
s 1.184691 0.013612
|
|
s 2.541836 -0.328846
|
|
s 5.453681 0.056309
|
|
s 11.701243 -0.001301
|
|
s 25.105812 -0.000294
|
|
s 53.866226 0.000076
|
|
1
|
|
s 0.152049 1.000000
|
|
1
|
|
s 0.639110 1.000000
|
|
1
|
|
s 0.801438 1.000000
|
|
1
|
|
s 1.671380 1.000000
|
|
9
|
|
p 0.074374 0.084925
|
|
p 0.155084 0.270658
|
|
p 0.323378 0.396022
|
|
p 0.674303 0.324325
|
|
p 1.406043 0.100661
|
|
p 2.931855 -0.069802
|
|
p 6.113450 -0.000951
|
|
p 12.747651 0.001501
|
|
p 26.581165 -0.000249
|
|
1
|
|
p 0.103926 1.000000
|
|
1
|
|
p 0.275582 1.000000
|
|
1
|
|
p 0.667436 1.000000
|
|
1
|
|
p 1.171614 1.000000
|
|
1
|
|
d 0.237419 1.000000
|
|
1
|
|
d 0.729517 1.000000
|
|
1
|
|
d 0.924049 1.000000
|
|
1
|
|
d 1.522182 1.000000
|
|
1
|
|
f 0.335123 1.000000
|
|
1
|
|
f 0.789116 1.000000
|
|
1
|
|
f 1.609975 1.000000
|
|
1
|
|
g 0.576133 1.000000
|
|
1
|
|
g 1.402971 1.000000
|
|
1
|
|
h 1.099609 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ar','Element Symbol: Ar
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.042077
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.147526 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.211798 1.000000
|
|
1
|
|
d 0.810888 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ar','Element Symbol: Ar
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.131134
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.228740 1.000000
|
|
1
|
|
s 1.191630 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.138338 1.000000
|
|
1
|
|
p 0.380189 1.000000
|
|
1
|
|
d 0.425779 1.000000
|
|
1
|
|
d 1.370859 1.000000
|
|
1
|
|
f 0.929931 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ar','Element Symbol: Ar
|
|
Basis-namevqz: vqz
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.161250
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.196024 1.000000
|
|
1
|
|
s 0.540061 1.000000
|
|
1
|
|
s 1.020348 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.140701 1.000000
|
|
1
|
|
p 1.604300 1.000000
|
|
1
|
|
p 0.367738 1.000000
|
|
1
|
|
d 0.304103 1.000000
|
|
1
|
|
d 0.760464 1.000000
|
|
1
|
|
d 1.900944 1.000000
|
|
1
|
|
f 0.583628 1.000000
|
|
1
|
|
f 1.480507 1.000000
|
|
1
|
|
g 1.030824 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ar','Element Symbol: Ar
|
|
Basis-namev5z: v5z
|
|
HF-Energy: -20.884139
|
|
CCSD(T)-Energy: -21.170192
|
|
9
|
|
s 0.147347 0.155473
|
|
s 0.312164 0.494617
|
|
s 0.661339 0.526705
|
|
s 1.401090 0.021986
|
|
s 2.968301 -0.338533
|
|
s 6.288539 0.056023
|
|
s 13.322677 -0.000115
|
|
s 28.224956 -0.000595
|
|
s 59.796402 0.000127
|
|
1
|
|
s 0.189594 1.000000
|
|
1
|
|
s 0.778040 1.000000
|
|
1
|
|
s 0.971266 1.000000
|
|
1
|
|
s 1.979612 1.000000
|
|
9
|
|
p 0.090580 0.079101
|
|
p 0.188085 0.260718
|
|
p 0.390548 0.395065
|
|
p 0.810953 0.334954
|
|
p 1.683902 0.107462
|
|
p 3.496535 -0.073657
|
|
p 7.260371 -0.001407
|
|
p 15.075781 0.001710
|
|
p 31.304069 -0.000275
|
|
1
|
|
p 0.133916 1.000000
|
|
1
|
|
p 0.356186 1.000000
|
|
1
|
|
p 0.833562 1.000000
|
|
1
|
|
p 1.430927 1.000000
|
|
1
|
|
d 0.268113 1.000000
|
|
1
|
|
d 0.697753 1.000000
|
|
1
|
|
d 1.185366 1.000000
|
|
1
|
|
d 2.118102 1.000000
|
|
1
|
|
f 0.422461 1.000000
|
|
1
|
|
f 0.973776 1.000000
|
|
1
|
|
f 2.020616 1.000000
|
|
1
|
|
g 0.695217 1.000000
|
|
1
|
|
g 1.690111 1.000000
|
|
1
|
|
h 1.258944 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'K','Element Symbol: K
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.147527
|
|
CCSD(T)-Energy: -0.147527
|
|
9
|
|
s 0.017365 0.444154
|
|
s 0.039432 0.431906
|
|
s 0.089538 0.040955
|
|
s 0.203317 -0.178633
|
|
s 0.461676 -0.162292
|
|
s 1.048337 0.083942
|
|
s 2.380481 -0.013650
|
|
s 5.405407 0.001752
|
|
s 12.274172 -0.000216
|
|
1
|
|
s 0.134208 1.000000
|
|
9
|
|
p 0.015053 -0.022303
|
|
p 0.033214 -0.055106
|
|
p 0.073286 -0.050766
|
|
p 0.161705 0.022211
|
|
p 0.356799 0.029953
|
|
p 0.787270 -0.008213
|
|
p 1.737100 0.000160
|
|
p 3.832883 0.000253
|
|
p 8.457196 -0.000071
|
|
1
|
|
p 0.039934 1.000000
|
|
1
|
|
d 0.055562 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'K','Element Symbol: K
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.147624
|
|
CCSD(T)-Energy: -0.147624
|
|
9
|
|
s 0.017365 0.444154
|
|
s 0.039432 0.431906
|
|
s 0.089538 0.040955
|
|
s 0.203317 -0.178633
|
|
s 0.461676 -0.162292
|
|
s 1.048337 0.083942
|
|
s 2.380481 -0.013650
|
|
s 5.405407 0.001752
|
|
s 12.274172 -0.000216
|
|
1
|
|
s 0.057933 1.000000
|
|
1
|
|
s 0.171219 1.000000
|
|
9
|
|
p 0.015053 -0.022303
|
|
p 0.033214 -0.055106
|
|
p 0.073286 -0.050766
|
|
p 0.161705 0.022211
|
|
p 0.356799 0.029953
|
|
p 0.787270 -0.008213
|
|
p 1.737100 0.000160
|
|
p 3.832883 0.000253
|
|
p 8.457196 -0.000071
|
|
1
|
|
p 0.044643 1.000000
|
|
1
|
|
p 0.256200 1.000000
|
|
1
|
|
d 0.060330 1.000000
|
|
1
|
|
d 0.581732 1.000000
|
|
1
|
|
f 0.473119 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ca','Element Symbol: Ca
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.733603
|
|
CCSD(T)-Energy: -1.799647
|
|
9
|
|
s 0.019220 0.031083
|
|
s 0.044206 0.129599
|
|
s 0.101674 0.197919
|
|
s 0.233852 -0.075445
|
|
s 0.537862 -0.197849
|
|
s 1.237092 0.083244
|
|
s 2.845329 -0.012885
|
|
s 6.544301 0.001791
|
|
s 15.051990 -0.000245
|
|
1
|
|
s 0.124975 1.000000
|
|
9
|
|
p 0.008008 -0.005632
|
|
p 0.018417 0.031052
|
|
p 0.042355 0.094286
|
|
p 0.097408 0.163876
|
|
p 0.224018 -0.003961
|
|
p 0.515195 -0.111912
|
|
p 1.184839 0.031892
|
|
p 2.724878 -0.004517
|
|
p 6.266642 0.000588
|
|
1
|
|
p 0.126295 1.000000
|
|
1
|
|
d 0.607820 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ca','Element Symbol: Ca
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.738556
|
|
CCSD(T)-Energy: -1.808349
|
|
9
|
|
s 0.019220 0.031083
|
|
s 0.044206 0.129599
|
|
s 0.101674 0.197919
|
|
s 0.233852 -0.075445
|
|
s 0.537862 -0.197849
|
|
s 1.237092 0.083244
|
|
s 2.845329 -0.012885
|
|
s 6.544301 0.001791
|
|
s 15.051990 -0.000245
|
|
1
|
|
s 0.108753 1.000000
|
|
1
|
|
s 0.367753 1.000000
|
|
9
|
|
p 0.008008 -0.005632
|
|
p 0.018417 0.031052
|
|
p 0.042355 0.094286
|
|
p 0.097408 0.163876
|
|
p 0.224018 -0.003961
|
|
p 0.515195 -0.111912
|
|
p 1.184839 0.031892
|
|
p 2.724878 -0.004517
|
|
p 6.266642 0.000588
|
|
1
|
|
p 0.044555 1.000000
|
|
1
|
|
p 0.118007 1.000000
|
|
1
|
|
d 0.182720 1.000000
|
|
1
|
|
d 0.854471 1.000000
|
|
1
|
|
f 0.185370 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ga','Element Symbol: Ga
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.975237
|
|
CCSD(T)-Energy: -2.019073
|
|
9
|
|
s 0.054628 0.253171
|
|
s 0.123743 0.598295
|
|
s 0.280299 0.356909
|
|
s 0.634926 -0.056544
|
|
s 1.438218 -0.411266
|
|
s 3.257814 0.156079
|
|
s 7.379514 -0.025142
|
|
s 16.715879 0.004089
|
|
s 37.864367 -0.000622
|
|
1
|
|
s 0.031898 1.000000
|
|
9
|
|
p 0.029207 0.759400
|
|
p 0.064420 -0.022059
|
|
p 0.142086 0.368252
|
|
p 0.313389 0.051142
|
|
p 0.691221 0.036655
|
|
p 1.524577 -0.078589
|
|
p 3.362652 0.017781
|
|
p 7.416764 -0.002498
|
|
p 16.358632 0.000386
|
|
1
|
|
p 0.027155 1.000000
|
|
1
|
|
d 0.182311 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ga','Element Symbol: Ga
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.977538
|
|
CCSD(T)-Energy: -2.028322
|
|
9
|
|
s 0.054628 0.253171
|
|
s 0.123743 0.598295
|
|
s 0.280299 0.356909
|
|
s 0.634926 -0.056544
|
|
s 1.438218 -0.411266
|
|
s 3.257814 0.156079
|
|
s 7.379514 -0.025142
|
|
s 16.715879 0.004089
|
|
s 37.864367 -0.000622
|
|
1
|
|
s 0.069703 1.000000
|
|
1
|
|
s 0.341994 1.000000
|
|
9
|
|
p 0.029207 0.759400
|
|
p 0.064420 -0.022059
|
|
p 0.142086 0.368252
|
|
p 0.313389 0.051142
|
|
p 0.691221 0.036655
|
|
p 1.524577 -0.078589
|
|
p 3.362652 0.017781
|
|
p 7.416764 -0.002498
|
|
p 16.358632 0.000386
|
|
1
|
|
p 0.027309 1.000000
|
|
1
|
|
p 0.064029 1.000000
|
|
1
|
|
d 0.105092 1.000000
|
|
1
|
|
d 0.266379 1.000000
|
|
1
|
|
f 0.297554 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ge','Element Symbol: Ge
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.651512
|
|
CCSD(T)-Energy: -3.711099
|
|
9
|
|
s 0.066287 0.213230
|
|
s 0.150128 0.605570
|
|
s 0.340013 0.413442
|
|
s 0.770064 -0.106356
|
|
s 1.744049 -0.364579
|
|
s 3.949940 0.127448
|
|
s 8.945864 -0.017166
|
|
s 20.260687 0.002454
|
|
s 45.886614 -0.000355
|
|
1
|
|
s 0.043781 1.000000
|
|
9
|
|
p 0.036511 0.098680
|
|
p 0.080524 0.372290
|
|
p 0.177593 0.443836
|
|
p 0.391677 0.232585
|
|
p 0.863832 0.000058
|
|
p 1.905157 -0.108282
|
|
p 4.201772 0.021894
|
|
p 9.266892 -0.001911
|
|
p 20.437873 0.000181
|
|
1
|
|
p 0.074726 1.000000
|
|
1
|
|
d 0.234278 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ge','Element Symbol: Ge
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.651566
|
|
CCSD(T)-Energy: -3.722250
|
|
9
|
|
s 0.066287 0.213230
|
|
s 0.150128 0.605570
|
|
s 0.340013 0.413442
|
|
s 0.770064 -0.106356
|
|
s 1.744049 -0.364579
|
|
s 3.949940 0.127448
|
|
s 8.945864 -0.017166
|
|
s 20.260687 0.002454
|
|
s 45.886614 -0.000355
|
|
1
|
|
s 0.091049 1.000000
|
|
1
|
|
s 0.445676 1.000000
|
|
9
|
|
p 0.036511 0.098680
|
|
p 0.080524 0.372290
|
|
p 0.177593 0.443836
|
|
p 0.391677 0.232585
|
|
p 0.863832 0.000058
|
|
p 1.905157 -0.108282
|
|
p 4.201772 0.021894
|
|
p 9.266892 -0.001911
|
|
p 20.437873 0.000181
|
|
1
|
|
p 0.040412 1.000000
|
|
1
|
|
p 0.092450 1.000000
|
|
1
|
|
d 0.130147 1.000000
|
|
1
|
|
d 0.323826 1.000000
|
|
1
|
|
f 0.352814 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'As','Element Symbol: As
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -6.042213
|
|
CCSD(T)-Energy: -6.112605
|
|
9
|
|
s 0.079412 0.192043
|
|
s 0.178687 0.611682
|
|
s 0.402068 0.439261
|
|
s 0.904702 -0.110280
|
|
s 2.035691 -0.394179
|
|
s 4.580555 0.145632
|
|
s 10.306811 -0.021379
|
|
s 23.191593 0.003205
|
|
s 52.183937 -0.000469
|
|
1
|
|
s 0.051480 1.000000
|
|
9
|
|
p 0.050626 0.105058
|
|
p 0.108692 0.361819
|
|
p 0.233354 0.452107
|
|
p 0.500995 0.231243
|
|
p 1.075603 -0.009549
|
|
p 2.309248 -0.121767
|
|
p 4.957802 0.028648
|
|
p 10.644071 -0.002941
|
|
p 22.852115 0.000293
|
|
1
|
|
p 0.095623 1.000000
|
|
1
|
|
d 0.297652 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'As','Element Symbol: As
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -6.042212
|
|
CCSD(T)-Energy: -6.133416
|
|
9
|
|
s 0.079412 0.192043
|
|
s 0.178687 0.611682
|
|
s 0.402068 0.439261
|
|
s 0.904702 -0.110280
|
|
s 2.035691 -0.394179
|
|
s 4.580555 0.145632
|
|
s 10.306811 -0.021379
|
|
s 23.191593 0.003205
|
|
s 52.183937 -0.000469
|
|
1
|
|
s 0.113088 1.000000
|
|
1
|
|
s 0.540159 1.000000
|
|
9
|
|
p 0.050626 0.105058
|
|
p 0.108692 0.361819
|
|
p 0.233354 0.452107
|
|
p 0.500995 0.231243
|
|
p 1.075603 -0.009549
|
|
p 2.309248 -0.121767
|
|
p 4.957802 0.028648
|
|
p 10.644071 -0.002941
|
|
p 22.852115 0.000293
|
|
1
|
|
p 0.612326 1.000000
|
|
1
|
|
p 0.100851 1.000000
|
|
1
|
|
d 0.165790 1.000000
|
|
1
|
|
d 0.412063 1.000000
|
|
1
|
|
f 0.425290 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Se','Element Symbol: Se
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -9.130646
|
|
CCSD(T)-Energy: -9.221187
|
|
9
|
|
s 0.096883 0.200965
|
|
s 0.217674 0.615093
|
|
s 0.489067 0.462636
|
|
s 1.098828 -0.204179
|
|
s 2.468828 -0.307584
|
|
s 5.546920 0.109895
|
|
s 12.462726 -0.012288
|
|
s 28.001040 0.001205
|
|
s 62.912258 -0.000132
|
|
1
|
|
s 0.062467 1.000000
|
|
9
|
|
p 0.056147 0.073504
|
|
p 0.122259 0.334692
|
|
p 0.266220 0.473323
|
|
p 0.579694 0.276571
|
|
p 1.262286 -0.032356
|
|
p 2.748631 -0.103709
|
|
p 5.985152 0.020181
|
|
p 13.032685 -0.001095
|
|
p 28.378708 0.000019
|
|
1
|
|
p 0.107381 1.000000
|
|
1
|
|
d 0.348649 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Se','Element Symbol: Se
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -9.132375
|
|
CCSD(T)-Energy: -9.258881
|
|
9
|
|
s 0.096883 0.200965
|
|
s 0.217674 0.615093
|
|
s 0.489067 0.462636
|
|
s 1.098828 -0.204179
|
|
s 2.468828 -0.307584
|
|
s 5.546920 0.109895
|
|
s 12.462726 -0.012288
|
|
s 28.001040 0.001205
|
|
s 62.912258 -0.000132
|
|
1
|
|
s 0.130387 1.000000
|
|
1
|
|
s 0.584755 1.000000
|
|
9
|
|
p 0.056147 0.073504
|
|
p 0.122259 0.334692
|
|
p 0.266220 0.473323
|
|
p 0.579694 0.276571
|
|
p 1.262286 -0.032356
|
|
p 2.748631 -0.103709
|
|
p 5.985152 0.020181
|
|
p 13.032685 -0.001095
|
|
p 28.378708 0.000019
|
|
1
|
|
p 0.069683 1.000000
|
|
1
|
|
p 0.141231 1.000000
|
|
1
|
|
d 0.195235 1.000000
|
|
1
|
|
d 0.471051 1.000000
|
|
1
|
|
f 0.466246 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Br','Element Symbol: Br
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -13.124612
|
|
CCSD(T)-Energy: -13.235352
|
|
9
|
|
s 0.114626 0.199832
|
|
s 0.253024 0.605806
|
|
s 0.558520 0.486414
|
|
s 1.232866 -0.208964
|
|
s 2.721403 -0.328448
|
|
s 6.007171 0.118471
|
|
s 13.260109 -0.013112
|
|
s 29.270100 0.001206
|
|
s 64.610234 -0.000121
|
|
1
|
|
s 0.074712 1.000000
|
|
9
|
|
p 0.067990 0.107992
|
|
p 0.145507 0.331860
|
|
p 0.311403 0.442871
|
|
p 0.666441 0.283256
|
|
p 1.426267 -0.026045
|
|
p 3.052389 -0.111323
|
|
p 6.532494 0.021712
|
|
p 13.980353 -0.001188
|
|
p 29.919703 0.000022
|
|
1
|
|
p 0.129654 1.000000
|
|
1
|
|
d 0.417296 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Br','Element Symbol: Br
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -13.125979
|
|
CCSD(T)-Energy: -13.288432
|
|
9
|
|
s 0.114626 0.199832
|
|
s 0.253024 0.605806
|
|
s 0.558520 0.486414
|
|
s 1.232866 -0.208964
|
|
s 2.721403 -0.328448
|
|
s 6.007171 0.118471
|
|
s 13.260109 -0.013112
|
|
s 29.270100 0.001206
|
|
s 64.610234 -0.000121
|
|
1
|
|
s 0.154401 1.000000
|
|
1
|
|
s 0.660618 1.000000
|
|
9
|
|
p 0.067990 0.107992
|
|
p 0.145507 0.331860
|
|
p 0.311403 0.442871
|
|
p 0.666441 0.283256
|
|
p 1.426267 -0.026045
|
|
p 3.052389 -0.111323
|
|
p 6.532494 0.021712
|
|
p 13.980353 -0.001188
|
|
p 29.919703 0.000022
|
|
1
|
|
p 0.078655 1.000000
|
|
1
|
|
p 0.164043 1.000000
|
|
1
|
|
d 0.234980 1.000000
|
|
1
|
|
d 0.568017 1.000000
|
|
1
|
|
f 0.555711 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Kr','Element Symbol: Kr
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -18.128728
|
|
CCSD(T)-Energy: -18.252979
|
|
9
|
|
s 0.129911 0.183453
|
|
s 0.282220 0.596016
|
|
s 0.613098 0.506410
|
|
s 1.331901 -0.150926
|
|
s 2.893437 -0.423611
|
|
s 6.285735 0.162644
|
|
s 13.655203 -0.023284
|
|
s 29.664719 0.003157
|
|
s 64.443973 -0.000422
|
|
1
|
|
s 0.634619 1.000000
|
|
9
|
|
p 0.079314 0.096705
|
|
p 0.167216 0.312567
|
|
p 0.352539 0.448237
|
|
p 0.743252 0.298640
|
|
p 1.566988 -0.003641
|
|
p 3.303659 -0.138798
|
|
p 6.965055 0.029989
|
|
p 14.684325 -0.002578
|
|
p 30.958748 0.000205
|
|
1
|
|
p 0.149902 1.000000
|
|
1
|
|
d 0.487932 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Kr','Element Symbol: Kr
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -18.128728
|
|
CCSD(T)-Energy: -18.321380
|
|
9
|
|
s 0.129911 0.183453
|
|
s 0.282220 0.596016
|
|
s 0.613098 0.506410
|
|
s 1.331901 -0.150926
|
|
s 2.893437 -0.423611
|
|
s 6.285735 0.162644
|
|
s 13.655203 -0.023284
|
|
s 29.664719 0.003157
|
|
s 64.443973 -0.000422
|
|
1
|
|
s 0.179349 1.000000
|
|
1
|
|
s 0.755436 1.000000
|
|
9
|
|
p 0.079314 0.096705
|
|
p 0.167216 0.312567
|
|
p 0.352539 0.448237
|
|
p 0.743252 0.298640
|
|
p 1.566988 -0.003641
|
|
p 3.303659 -0.138798
|
|
p 6.965055 0.029989
|
|
p 14.684325 -0.002578
|
|
p 30.958748 0.000205
|
|
1
|
|
p 0.094685 1.000000
|
|
1
|
|
p 0.189991 1.000000
|
|
1
|
|
d 0.279731 1.000000
|
|
1
|
|
d 0.675347 1.000000
|
|
1
|
|
f 0.685639 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Rb','Element Symbol: Rb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.139568
|
|
CCSD(T)-Energy: -0.139568
|
|
9
|
|
s 0.015824 0.483651
|
|
s 0.036041 0.682975
|
|
s 0.082088 -0.024815
|
|
s 0.186966 -0.191050
|
|
s 0.425839 -0.214531
|
|
s 0.969902 0.147399
|
|
s 2.209071 -0.038358
|
|
s 5.031431 0.007363
|
|
s 11.459706 -0.001094
|
|
1
|
|
s 0.017125 1.000000
|
|
9
|
|
p 0.009962 0.130254
|
|
p 0.023857 0.223104
|
|
p 0.057128 -0.295955
|
|
p 0.136803 0.122174
|
|
p 0.327596 0.000501
|
|
p 0.784480 -0.005930
|
|
p 1.878563 0.001091
|
|
p 4.498517 -0.000097
|
|
p 10.772413 -0.000002
|
|
1
|
|
p 0.014140 1.000000
|
|
1
|
|
d 0.037953 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rb','Element Symbol: Rb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.139568
|
|
CCSD(T)-Energy: -0.139568
|
|
9
|
|
s 0.015824 0.483651
|
|
s 0.036041 0.682975
|
|
s 0.082088 -0.024815
|
|
s 0.186966 -0.191050
|
|
s 0.425839 -0.214531
|
|
s 0.969902 0.147399
|
|
s 2.209071 -0.038358
|
|
s 5.031431 0.007363
|
|
s 11.459706 -0.001094
|
|
1
|
|
s 0.046223 1.000000
|
|
1
|
|
s 0.150890 1.000000
|
|
9
|
|
p 0.009962 0.130254
|
|
p 0.023857 0.223104
|
|
p 0.057128 -0.295955
|
|
p 0.136803 0.122174
|
|
p 0.327596 0.000501
|
|
p 0.784480 -0.005930
|
|
p 1.878563 0.001091
|
|
p 4.498517 -0.000097
|
|
p 10.772413 -0.000002
|
|
1
|
|
p 0.017975 1.000000
|
|
1
|
|
p 0.139593 1.000000
|
|
1
|
|
d 0.048316 1.000000
|
|
1
|
|
d 0.511469 1.000000
|
|
1
|
|
f 0.061541 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sr','Element Symbol: Sr
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.672139
|
|
CCSD(T)-Energy: -1.737614
|
|
9
|
|
s 0.019429 0.044654
|
|
s 0.043476 0.138301
|
|
s 0.097283 0.169624
|
|
s 0.217685 -0.093894
|
|
s 0.487102 -0.247613
|
|
s 1.089961 0.160101
|
|
s 2.438947 -0.043595
|
|
s 5.457499 0.008684
|
|
s 12.211949 -0.001296
|
|
1
|
|
s 0.091481 1.000000
|
|
9
|
|
p 0.027297 0.079015
|
|
p 0.055025 0.109563
|
|
p 0.110920 0.096798
|
|
p 0.223593 -0.047473
|
|
p 0.450721 -0.171028
|
|
p 0.908566 0.104848
|
|
p 1.831493 -0.029516
|
|
p 3.691937 0.006196
|
|
p 7.442231 -0.000955
|
|
1
|
|
p 0.098678 1.000000
|
|
1
|
|
d 0.433416 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sr','Element Symbol: Sr
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.675765
|
|
CCSD(T)-Energy: -1.745003
|
|
9
|
|
s 0.019429 0.044654
|
|
s 0.043476 0.138301
|
|
s 0.097283 0.169624
|
|
s 0.217685 -0.093894
|
|
s 0.487102 -0.247613
|
|
s 1.089961 0.160101
|
|
s 2.438947 -0.043595
|
|
s 5.457499 0.008684
|
|
s 12.211949 -0.001296
|
|
1
|
|
s 0.058772 1.000000
|
|
1
|
|
s 0.399132 1.000000
|
|
9
|
|
p 0.027297 0.079015
|
|
p 0.055025 0.109563
|
|
p 0.110920 0.096798
|
|
p 0.223593 -0.047473
|
|
p 0.450721 -0.171028
|
|
p 0.908566 0.104848
|
|
p 1.831493 -0.029516
|
|
p 3.691937 0.006196
|
|
p 7.442231 -0.000955
|
|
1
|
|
p 0.283264 1.000000
|
|
1
|
|
p 0.103874 1.000000
|
|
1
|
|
d 0.119806 1.000000
|
|
1
|
|
d 0.528269 1.000000
|
|
1
|
|
f 0.164546 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'In','Element Symbol: In
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.789168
|
|
CCSD(T)-Energy: -1.828073
|
|
9
|
|
s 0.048513 0.266560
|
|
s 0.104327 0.595345
|
|
s 0.224354 0.377654
|
|
s 0.482469 -0.036404
|
|
s 1.037542 -0.581005
|
|
s 2.231217 0.270265
|
|
s 4.798193 -0.053715
|
|
s 10.318430 0.008961
|
|
s 22.189605 -0.001283
|
|
1
|
|
s 0.024011 1.000000
|
|
9
|
|
p 0.024898 0.739358
|
|
p 0.052455 -0.048330
|
|
p 0.110513 0.414377
|
|
p 0.232832 0.046307
|
|
p 0.490534 0.047980
|
|
p 1.033468 -0.124316
|
|
p 2.177331 0.037471
|
|
p 4.587245 -0.006011
|
|
p 9.664500 0.000835
|
|
1
|
|
p 0.022887 1.000000
|
|
1
|
|
d 0.136213 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'In','Element Symbol: In
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.791298
|
|
CCSD(T)-Energy: -1.835936
|
|
9
|
|
s 0.048513 0.266560
|
|
s 0.104327 0.595345
|
|
s 0.224354 0.377654
|
|
s 0.482469 -0.036404
|
|
s 1.037542 -0.581005
|
|
s 2.231217 0.270265
|
|
s 4.798193 -0.053715
|
|
s 10.318430 0.008961
|
|
s 22.189605 -0.001283
|
|
1
|
|
s 0.061026 1.000000
|
|
1
|
|
s 0.254654 1.000000
|
|
9
|
|
p 0.024898 0.739358
|
|
p 0.052455 -0.048330
|
|
p 0.110513 0.414377
|
|
p 0.232832 0.046307
|
|
p 0.490534 0.047980
|
|
p 1.033468 -0.124316
|
|
p 2.177331 0.037471
|
|
p 4.587245 -0.006011
|
|
p 9.664500 0.000835
|
|
1
|
|
p 0.023836 1.000000
|
|
1
|
|
p 0.047183 1.000000
|
|
1
|
|
d 0.092239 1.000000
|
|
1
|
|
d 0.190116 1.000000
|
|
1
|
|
f 0.255751 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sn','Element Symbol: Sn
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.244277
|
|
CCSD(T)-Energy: -3.297181
|
|
9
|
|
s 0.059000 0.238882
|
|
s 0.124327 0.598806
|
|
s 0.261986 0.422531
|
|
s 0.552065 -0.035727
|
|
s 1.163330 -0.631790
|
|
s 2.451407 0.294297
|
|
s 5.165685 -0.057592
|
|
s 10.885303 0.009333
|
|
s 22.937872 -0.001298
|
|
1
|
|
s 0.031199 1.000000
|
|
9
|
|
p 0.030513 0.083958
|
|
p 0.063306 0.340660
|
|
p 0.131342 0.458257
|
|
p 0.272497 0.257950
|
|
p 0.565351 0.020922
|
|
p 1.172938 -0.189121
|
|
p 2.433504 0.054068
|
|
p 5.048810 -0.007013
|
|
p 10.474808 0.000749
|
|
1
|
|
p 0.058385 1.000000
|
|
1
|
|
d 0.170348 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sn','Element Symbol: Sn
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.244331
|
|
CCSD(T)-Energy: -3.308613
|
|
9
|
|
s 0.059000 0.238882
|
|
s 0.124327 0.598806
|
|
s 0.261986 0.422531
|
|
s 0.552065 -0.035727
|
|
s 1.163330 -0.631790
|
|
s 2.451407 0.294297
|
|
s 5.165685 -0.057592
|
|
s 10.885303 0.009333
|
|
s 22.937872 -0.001298
|
|
1
|
|
s 0.078210 1.000000
|
|
1
|
|
s 0.308424 1.000000
|
|
9
|
|
p 0.030513 0.083958
|
|
p 0.063306 0.340660
|
|
p 0.131342 0.458257
|
|
p 0.272497 0.257950
|
|
p 0.565351 0.020922
|
|
p 1.172938 -0.189121
|
|
p 2.433504 0.054068
|
|
p 5.048810 -0.007013
|
|
p 10.474808 0.000749
|
|
1
|
|
p 0.064892 1.000000
|
|
1
|
|
p 0.376619 1.000000
|
|
1
|
|
d 0.107845 1.000000
|
|
1
|
|
d 0.223450 1.000000
|
|
1
|
|
f 0.281256 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Sb','Element Symbol: Sb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.283212
|
|
CCSD(T)-Energy: -5.345312
|
|
9
|
|
s 0.069280 0.217459
|
|
s 0.143940 0.599932
|
|
s 0.299056 0.459407
|
|
s 0.621332 -0.042472
|
|
s 1.290905 -0.650362
|
|
s 2.682040 0.298333
|
|
s 5.572320 -0.056893
|
|
s 11.577290 0.009102
|
|
s 24.053472 -0.001255
|
|
1
|
|
s 0.037942 1.000000
|
|
9
|
|
p 0.040092 0.081712
|
|
p 0.080679 0.322605
|
|
p 0.162356 0.464722
|
|
p 0.326720 0.277088
|
|
p 0.657481 0.009090
|
|
p 1.323093 -0.194825
|
|
p 2.662550 0.054392
|
|
p 5.358030 -0.006455
|
|
p 10.782327 0.000629
|
|
1
|
|
p 0.073629 1.000000
|
|
1
|
|
d 0.210604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sb','Element Symbol: Sb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.283212
|
|
CCSD(T)-Energy: -5.364895
|
|
9
|
|
s 0.069280 0.217459
|
|
s 0.143940 0.599932
|
|
s 0.299056 0.459407
|
|
s 0.621332 -0.042472
|
|
s 1.290905 -0.650362
|
|
s 2.682040 0.298333
|
|
s 5.572320 -0.056893
|
|
s 11.577290 0.009102
|
|
s 24.053472 -0.001255
|
|
1
|
|
s 0.095057 1.000000
|
|
1
|
|
s 0.381961 1.000000
|
|
9
|
|
p 0.040092 0.081712
|
|
p 0.080679 0.322605
|
|
p 0.162356 0.464722
|
|
p 0.326720 0.277088
|
|
p 0.657481 0.009090
|
|
p 1.323093 -0.194825
|
|
p 2.662550 0.054392
|
|
p 5.358030 -0.006455
|
|
p 10.782327 0.000629
|
|
1
|
|
p 0.444761 1.000000
|
|
1
|
|
p 0.083227 1.000000
|
|
1
|
|
d 0.132431 1.000000
|
|
1
|
|
d 0.277357 1.000000
|
|
1
|
|
f 0.335242 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Te','Element Symbol: Te
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -7.872220
|
|
CCSD(T)-Energy: -7.950924
|
|
9
|
|
s 0.075142 0.172506
|
|
s 0.157584 0.588177
|
|
s 0.330475 0.542659
|
|
s 0.693051 -0.103930
|
|
s 1.453424 -0.570963
|
|
s 3.048032 0.239627
|
|
s 6.392144 -0.037900
|
|
s 13.405211 0.005057
|
|
s 28.112581 -0.000643
|
|
1
|
|
s 0.045193 1.000000
|
|
9
|
|
p 0.044821 0.059581
|
|
p 0.089826 0.289200
|
|
p 0.180021 0.467423
|
|
p 0.360780 0.331776
|
|
p 0.723040 0.005406
|
|
p 1.449048 -0.191721
|
|
p 2.904042 0.045538
|
|
p 5.820001 -0.003600
|
|
p 11.663885 0.000205
|
|
1
|
|
p 0.080058 1.000000
|
|
1
|
|
d 0.238566 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Te','Element Symbol: Te
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -7.873626
|
|
CCSD(T)-Energy: -7.988770
|
|
9
|
|
s 0.075142 0.172506
|
|
s 0.157584 0.588177
|
|
s 0.330475 0.542659
|
|
s 0.693051 -0.103930
|
|
s 1.453424 -0.570963
|
|
s 3.048032 0.239627
|
|
s 6.392144 -0.037900
|
|
s 13.405211 0.005057
|
|
s 28.112581 -0.000643
|
|
1
|
|
s 0.104759 1.000000
|
|
1
|
|
s 0.409341 1.000000
|
|
9
|
|
p 0.044821 0.059581
|
|
p 0.089826 0.289200
|
|
p 0.180021 0.467423
|
|
p 0.360780 0.331776
|
|
p 0.723040 0.005406
|
|
p 1.449048 -0.191721
|
|
p 2.904042 0.045538
|
|
p 5.820001 -0.003600
|
|
p 11.663885 0.000205
|
|
1
|
|
p 0.083068 1.000000
|
|
1
|
|
p 0.468540 1.000000
|
|
1
|
|
d 0.156856 1.000000
|
|
1
|
|
d 0.310218 1.000000
|
|
1
|
|
f 0.355218 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'I','Element Symbol: I
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -11.178777
|
|
CCSD(T)-Energy: -11.270900
|
|
9
|
|
s 0.093293 0.205902
|
|
s 0.193211 0.623144
|
|
s 0.400142 0.491788
|
|
s 0.828698 -0.113418
|
|
s 1.716243 -0.678442
|
|
s 3.554356 0.356660
|
|
s 7.361107 -0.078676
|
|
s 15.244927 0.013475
|
|
s 31.572396 -0.001859
|
|
1
|
|
s 0.047406 1.000000
|
|
9
|
|
p 0.056487 0.112792
|
|
p 0.113038 0.317009
|
|
p 0.226204 0.456514
|
|
p 0.452663 0.284746
|
|
p 0.905837 -0.012076
|
|
p 1.812697 -0.230182
|
|
p 3.627439 0.082214
|
|
p 7.258973 -0.012492
|
|
p 14.526139 0.001285
|
|
1
|
|
p 0.088978 1.000000
|
|
1
|
|
d 0.269408 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'I','Element Symbol: I
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -11.180081
|
|
CCSD(T)-Energy: -11.325501
|
|
9
|
|
s 0.093293 0.205902
|
|
s 0.193211 0.623144
|
|
s 0.400142 0.491788
|
|
s 0.828698 -0.113418
|
|
s 1.716243 -0.678442
|
|
s 3.554356 0.356660
|
|
s 7.361107 -0.078676
|
|
s 15.244927 0.013475
|
|
s 31.572396 -0.001859
|
|
1
|
|
s 0.130955 1.000000
|
|
1
|
|
s 0.352610 1.000000
|
|
9
|
|
p 0.056487 0.112792
|
|
p 0.113038 0.317009
|
|
p 0.226204 0.456514
|
|
p 0.452663 0.284746
|
|
p 0.905837 -0.012076
|
|
p 1.812697 -0.230182
|
|
p 3.627439 0.082214
|
|
p 7.258973 -0.012492
|
|
p 14.526139 0.001285
|
|
1
|
|
p 0.107932 1.000000
|
|
1
|
|
p 0.587427 1.000000
|
|
1
|
|
d 0.189832 1.000000
|
|
1
|
|
d 0.346633 1.000000
|
|
1
|
|
f 0.430486 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Xe','Element Symbol: Xe
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -15.276046
|
|
CCSD(T)-Energy: -15.367146
|
|
9
|
|
s 0.102640 0.191464
|
|
s 0.213839 0.622770
|
|
s 0.445507 0.534309
|
|
s 0.928158 -0.198001
|
|
s 1.933703 -0.566409
|
|
s 4.028632 0.286498
|
|
s 8.393159 -0.056363
|
|
s 17.486112 0.008649
|
|
s 36.430159 -0.001133
|
|
1
|
|
s 0.476026 1.000000
|
|
9
|
|
p 0.064650 0.098971
|
|
p 0.128837 0.311502
|
|
p 0.256753 0.460882
|
|
p 0.511669 0.309078
|
|
p 1.019678 -0.040260
|
|
p 2.032062 -0.202851
|
|
p 4.049587 0.067000
|
|
p 8.070204 -0.008468
|
|
p 16.082675 0.000710
|
|
1
|
|
p 0.404825 1.000000
|
|
1
|
|
d 0.299432 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Xe','Element Symbol: Xe
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -15.276046
|
|
CCSD(T)-Energy: -15.445559
|
|
9
|
|
s 0.102640 0.191464
|
|
s 0.213839 0.622770
|
|
s 0.445507 0.534309
|
|
s 0.928158 -0.198001
|
|
s 1.933703 -0.566409
|
|
s 4.028632 0.286498
|
|
s 8.393159 -0.056363
|
|
s 17.486112 0.008649
|
|
s 36.430159 -0.001133
|
|
1
|
|
s 0.141271 1.000000
|
|
1
|
|
s 0.525354 1.000000
|
|
9
|
|
p 0.064650 0.098971
|
|
p 0.128837 0.311502
|
|
p 0.256753 0.460882
|
|
p 0.511669 0.309078
|
|
p 1.019678 -0.040260
|
|
p 2.032062 -0.202851
|
|
p 4.049587 0.067000
|
|
p 8.070204 -0.008468
|
|
p 16.082675 0.000710
|
|
1
|
|
p 0.129211 1.000000
|
|
1
|
|
p 0.655418 1.000000
|
|
1
|
|
d 0.226214 1.000000
|
|
1
|
|
d 0.397375 1.000000
|
|
1
|
|
f 0.496836 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Cs','Element Symbol: Cs
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -0.127674
|
|
CCSD(T)-Energy: -0.127674
|
|
9
|
|
s 0.011442 0.303329
|
|
s 0.025922 0.824883
|
|
s 0.058728 0.058011
|
|
s 0.133054 -0.209752
|
|
s 0.301446 -0.290149
|
|
s 0.682952 0.194247
|
|
s 1.547285 -0.052400
|
|
s 3.505507 0.010597
|
|
s 7.942027 -0.001633
|
|
1
|
|
s 0.031425 1.000000
|
|
9
|
|
p 0.008763 0.107173
|
|
p 0.019961 0.250585
|
|
p 0.045467 -0.348843
|
|
p 0.103563 0.160806
|
|
p 0.235895 -0.011956
|
|
p 0.537318 -0.001447
|
|
p 1.223896 -0.000973
|
|
p 2.787774 0.000658
|
|
p 6.349954 -0.000179
|
|
1
|
|
p 0.187114 1.000000
|
|
1
|
|
d 0.105800 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cs','Element Symbol: Cs
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -0.127674
|
|
CCSD(T)-Energy: -0.127674
|
|
9
|
|
s 0.011442 0.303329
|
|
s 0.025922 0.824883
|
|
s 0.058728 0.058011
|
|
s 0.133054 -0.209752
|
|
s 0.301446 -0.290149
|
|
s 0.682952 0.194247
|
|
s 1.547285 -0.052400
|
|
s 3.505507 0.010597
|
|
s 7.942027 -0.001633
|
|
1
|
|
s 0.030554 1.000000
|
|
1
|
|
s 0.113847 1.000000
|
|
9
|
|
p 0.008763 0.107173
|
|
p 0.019961 0.250585
|
|
p 0.045467 -0.348843
|
|
p 0.103563 0.160806
|
|
p 0.235895 -0.011956
|
|
p 0.537318 -0.001447
|
|
p 1.223896 -0.000973
|
|
p 2.787774 0.000658
|
|
p 6.349954 -0.000179
|
|
1
|
|
p 0.014390 1.000000
|
|
1
|
|
p 0.116111 1.000000
|
|
1
|
|
d 0.055589 1.000000
|
|
1
|
|
d 0.241832 1.000000
|
|
1
|
|
f 0.180414 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Ba','Element Symbol: Ba
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.610170
|
|
CCSD(T)-Energy: -1.675304
|
|
9
|
|
s 0.026951 0.124528
|
|
s 0.061991 0.149294
|
|
s 0.142589 0.000545
|
|
s 0.327978 -0.296677
|
|
s 0.754402 0.159361
|
|
s 1.735248 -0.038868
|
|
s 3.991352 0.007982
|
|
s 9.180759 -0.001801
|
|
s 21.117236 0.000323
|
|
1
|
|
s 0.074407 1.000000
|
|
9
|
|
p 0.004072 0.001465
|
|
p 0.009364 -0.008152
|
|
p 0.021535 0.082879
|
|
p 0.049525 0.134238
|
|
p 0.113895 0.044910
|
|
p 0.261930 -0.204506
|
|
p 0.602371 0.071512
|
|
p 1.385297 -0.012600
|
|
p 3.185823 0.001672
|
|
1
|
|
p 0.082723 1.000000
|
|
1
|
|
d 0.290433 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ba','Element Symbol: Ba
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.614237
|
|
CCSD(T)-Energy: -1.682836
|
|
9
|
|
s 0.026951 0.124528
|
|
s 0.061991 0.149294
|
|
s 0.142589 0.000545
|
|
s 0.327978 -0.296677
|
|
s 0.754402 0.159361
|
|
s 1.735248 -0.038868
|
|
s 3.991352 0.007982
|
|
s 9.180759 -0.001801
|
|
s 21.117236 0.000323
|
|
1
|
|
s 0.046036 1.000000
|
|
1
|
|
s 0.358001 1.000000
|
|
9
|
|
p 0.004072 0.001465
|
|
p 0.009364 -0.008152
|
|
p 0.021535 0.082879
|
|
p 0.049525 0.134238
|
|
p 0.113895 0.044910
|
|
p 0.261930 -0.204506
|
|
p 0.602371 0.071512
|
|
p 1.385297 -0.012600
|
|
p 3.185823 0.001672
|
|
1
|
|
p 0.179177 1.000000
|
|
1
|
|
p 0.108351 1.000000
|
|
1
|
|
d 0.083501 1.000000
|
|
1
|
|
d 0.336189 1.000000
|
|
1
|
|
f 0.166563 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Tl','Element Symbol: Tl
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -1.885092
|
|
CCSD(T)-Energy: -1.914322
|
|
9
|
|
s 0.062145 0.342000
|
|
s 0.123848 0.545081
|
|
s 0.246813 0.349532
|
|
s 0.491866 0.191962
|
|
s 0.980226 -1.133349
|
|
s 1.953465 0.667322
|
|
s 3.893007 -0.183402
|
|
s 7.758267 0.036089
|
|
s 15.461238 -0.005048
|
|
1
|
|
s 0.093384 1.000000
|
|
9
|
|
p 0.026802 0.849514
|
|
p 0.054580 -0.193930
|
|
p 0.111148 0.480000
|
|
p 0.226344 -0.014563
|
|
p 0.460933 0.099645
|
|
p 0.938656 -0.202294
|
|
p 1.911505 0.080577
|
|
p 3.892639 -0.016631
|
|
p 7.927075 0.002321
|
|
1
|
|
p 0.022400 1.000000
|
|
1
|
|
d 0.118701 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Tl','Element Symbol: Tl
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -1.882960
|
|
CCSD(T)-Energy: -1.920596
|
|
9
|
|
s 0.062145 0.342000
|
|
s 0.123848 0.545081
|
|
s 0.246813 0.349532
|
|
s 0.491866 0.191962
|
|
s 0.980226 -1.133349
|
|
s 1.953465 0.667322
|
|
s 3.893007 -0.183402
|
|
s 7.758267 0.036089
|
|
s 15.461238 -0.005048
|
|
1
|
|
s 0.068675 1.000000
|
|
1
|
|
s 0.224321 1.000000
|
|
9
|
|
p 0.026802 0.849514
|
|
p 0.054580 -0.193930
|
|
p 0.111148 0.480000
|
|
p 0.226344 -0.014563
|
|
p 0.460933 0.099645
|
|
p 0.938656 -0.202294
|
|
p 1.911505 0.080577
|
|
p 3.892639 -0.016631
|
|
p 7.927075 0.002321
|
|
1
|
|
p 0.028046 1.000000
|
|
1
|
|
p 0.141424 1.000000
|
|
1
|
|
d 0.149051 1.000000
|
|
1
|
|
d 0.594749 1.000000
|
|
1
|
|
f 0.231618 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Pb','Element Symbol: Pb
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -3.307080
|
|
CCSD(T)-Energy: -3.347796
|
|
9
|
|
s 0.073981 0.324264
|
|
s 0.147087 0.571155
|
|
s 0.292431 0.374051
|
|
s 0.581400 0.124749
|
|
s 1.155914 -1.112721
|
|
s 2.298139 0.681231
|
|
s 4.569061 -0.191716
|
|
s 9.084013 0.037806
|
|
s 18.060446 -0.005225
|
|
1
|
|
s 0.027053 1.000000
|
|
9
|
|
p 0.036515 0.171402
|
|
p 0.072248 0.355473
|
|
p 0.142946 0.438265
|
|
p 0.282828 0.182315
|
|
p 0.559594 0.038526
|
|
p 1.107191 -0.295227
|
|
p 2.190647 0.129708
|
|
p 4.334333 -0.025877
|
|
p 8.575748 0.003106
|
|
1
|
|
p 0.050333 1.000000
|
|
1
|
|
d 0.143903 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Pb','Element Symbol: Pb
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -3.307077
|
|
CCSD(T)-Energy: -3.359866
|
|
9
|
|
s 0.073981 0.324264
|
|
s 0.147087 0.571155
|
|
s 0.292431 0.374051
|
|
s 0.581400 0.124749
|
|
s 1.155914 -1.112721
|
|
s 2.298139 0.681231
|
|
s 4.569061 -0.191716
|
|
s 9.084013 0.037806
|
|
s 18.060446 -0.005225
|
|
1
|
|
s 0.093738 1.000000
|
|
1
|
|
s 0.216294 1.000000
|
|
9
|
|
p 0.036515 0.171402
|
|
p 0.072248 0.355473
|
|
p 0.142946 0.438265
|
|
p 0.282828 0.182315
|
|
p 0.559594 0.038526
|
|
p 1.107191 -0.295227
|
|
p 2.190647 0.129708
|
|
p 4.334333 -0.025877
|
|
p 8.575748 0.003106
|
|
1
|
|
p 0.364049 1.000000
|
|
1
|
|
p 0.064386 1.000000
|
|
1
|
|
d 0.172323 1.000000
|
|
1
|
|
d 0.607293 1.000000
|
|
1
|
|
f 0.238404 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Bi','Element Symbol: Bi
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -5.265446
|
|
CCSD(T)-Energy: -5.312492
|
|
9
|
|
s 0.082248 0.282386
|
|
s 0.164490 0.593494
|
|
s 0.328968 0.424216
|
|
s 0.657912 0.038472
|
|
s 1.315777 -0.999227
|
|
s 2.631462 0.598472
|
|
s 5.262739 -0.160394
|
|
s 10.525107 0.030465
|
|
s 21.049473 -0.004168
|
|
1
|
|
s 0.033232 1.000000
|
|
9
|
|
p 0.044793 0.143664
|
|
p 0.087289 0.347153
|
|
p 0.170104 0.460130
|
|
p 0.331490 0.210922
|
|
p 0.645988 0.005175
|
|
p 1.258866 -0.293261
|
|
p 2.453207 0.131047
|
|
p 4.780671 -0.025394
|
|
p 9.316301 0.002893
|
|
1
|
|
p 0.061071 1.000000
|
|
1
|
|
d 0.168534 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Bi','Element Symbol: Bi
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -5.265442
|
|
CCSD(T)-Energy: -5.331111
|
|
9
|
|
s 0.082248 0.282386
|
|
s 0.164490 0.593494
|
|
s 0.328968 0.424216
|
|
s 0.657912 0.038472
|
|
s 1.315777 -0.999227
|
|
s 2.631462 0.598472
|
|
s 5.262739 -0.160394
|
|
s 10.525107 0.030465
|
|
s 21.049473 -0.004168
|
|
1
|
|
s 0.106821 1.000000
|
|
1
|
|
s 0.302685 1.000000
|
|
9
|
|
p 0.044793 0.143664
|
|
p 0.087289 0.347153
|
|
p 0.170104 0.460130
|
|
p 0.331490 0.210922
|
|
p 0.645988 0.005175
|
|
p 1.258866 -0.293261
|
|
p 2.453207 0.131047
|
|
p 4.780671 -0.025394
|
|
p 9.316301 0.002893
|
|
1
|
|
p 0.418167 1.000000
|
|
1
|
|
p 0.080749 1.000000
|
|
1
|
|
d 0.202607 1.000000
|
|
1
|
|
d 0.774412 1.000000
|
|
1
|
|
f 0.256449 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Po','Element Symbol: Po
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -7.719173
|
|
CCSD(T)-Energy: -7.776804
|
|
9
|
|
s 0.088283 0.231892
|
|
s 0.178248 0.604604
|
|
s 0.359891 0.486838
|
|
s 0.726636 -0.020877
|
|
s 1.467111 -0.915693
|
|
s 2.962164 0.530287
|
|
s 5.980742 -0.134624
|
|
s 12.075388 0.024651
|
|
s 24.380753 -0.003353
|
|
1
|
|
s 0.037768 1.000000
|
|
9
|
|
p 0.044924 0.081132
|
|
p 0.089086 0.312154
|
|
p 0.176659 0.485758
|
|
p 0.350319 0.289954
|
|
p 0.694690 -0.005099
|
|
p 1.377585 -0.290284
|
|
p 2.731780 0.120724
|
|
p 5.417177 -0.021788
|
|
p 10.742374 0.002411
|
|
1
|
|
p 0.062466 1.000000
|
|
1
|
|
d 0.180317 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Po','Element Symbol: Po
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -7.720131
|
|
CCSD(T)-Energy: -7.811554
|
|
9
|
|
s 0.088283 0.231892
|
|
s 0.178248 0.604604
|
|
s 0.359891 0.486838
|
|
s 0.726636 -0.020877
|
|
s 1.467111 -0.915693
|
|
s 2.962164 0.530287
|
|
s 5.980742 -0.134624
|
|
s 12.075388 0.024651
|
|
s 24.380753 -0.003353
|
|
1
|
|
s 0.121540 1.000000
|
|
1
|
|
s 0.294130 1.000000
|
|
9
|
|
p 0.044924 0.081132
|
|
p 0.089086 0.312154
|
|
p 0.176659 0.485758
|
|
p 0.350319 0.289954
|
|
p 0.694690 -0.005099
|
|
p 1.377585 -0.290284
|
|
p 2.731780 0.120724
|
|
p 5.417177 -0.021788
|
|
p 10.742374 0.002411
|
|
1
|
|
p 0.085474 1.000000
|
|
1
|
|
p 0.447719 1.000000
|
|
1
|
|
d 0.223321 1.000000
|
|
1
|
|
d 0.766801 1.000000
|
|
1
|
|
f 0.260178 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'At','Element Symbol: At
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -10.819016
|
|
CCSD(T)-Energy: -10.889430
|
|
9
|
|
s 0.100143 0.225290
|
|
s 0.199361 0.601541
|
|
s 0.396881 0.515609
|
|
s 0.790095 -0.010167
|
|
s 1.572891 -0.996102
|
|
s 3.131250 0.588717
|
|
s 6.233573 -0.152415
|
|
s 12.409558 0.028000
|
|
s 24.704472 -0.003759
|
|
1
|
|
s 0.042701 1.000000
|
|
9
|
|
p 0.053678 0.126224
|
|
p 0.104254 0.308300
|
|
p 0.202485 0.458455
|
|
p 0.393270 0.283998
|
|
p 0.763818 0.007241
|
|
p 1.483503 -0.319237
|
|
p 2.881292 0.136193
|
|
p 5.596107 -0.024849
|
|
p 10.868879 0.002680
|
|
1
|
|
p 0.074570 1.000000
|
|
1
|
|
d 0.204779 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'At','Element Symbol: At
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -10.820093
|
|
CCSD(T)-Energy: -10.936769
|
|
9
|
|
s 0.100143 0.225290
|
|
s 0.199361 0.601541
|
|
s 0.396881 0.515609
|
|
s 0.790095 -0.010167
|
|
s 1.572891 -0.996102
|
|
s 3.131250 0.588717
|
|
s 6.233573 -0.152415
|
|
s 12.409558 0.028000
|
|
s 24.704472 -0.003759
|
|
1
|
|
s 0.126317 1.000000
|
|
1
|
|
s 0.348625 1.000000
|
|
9
|
|
p 0.053678 0.126224
|
|
p 0.104254 0.308300
|
|
p 0.202485 0.458455
|
|
p 0.393270 0.283998
|
|
p 0.763818 0.007241
|
|
p 1.483503 -0.319237
|
|
p 2.881292 0.136193
|
|
p 5.596107 -0.024849
|
|
p 10.868879 0.002680
|
|
1
|
|
p 0.505772 1.000000
|
|
1
|
|
p 0.098494 1.000000
|
|
1
|
|
d 0.251072 1.000000
|
|
1
|
|
d 0.812390 1.000000
|
|
1
|
|
f 0.303469 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'Rn','Element Symbol: Rn
|
|
Basis-namevdz: vdz
|
|
HF-Energy: -14.624183
|
|
CCSD(T)-Energy: -14.692789
|
|
9
|
|
s 0.107979 0.206817
|
|
s 0.216651 0.608890
|
|
s 0.434692 0.544015
|
|
s 0.872173 -0.082252
|
|
s 1.749941 -0.878709
|
|
s 3.511108 0.506465
|
|
s 7.044740 -0.124315
|
|
s 14.134673 0.021988
|
|
s 28.360021 -0.002930
|
|
1
|
|
s 0.459987 1.000000
|
|
9
|
|
p 0.061896 0.115991
|
|
p 0.119480 0.305963
|
|
p 0.230636 0.465939
|
|
p 0.445207 0.298902
|
|
p 0.859401 -0.018422
|
|
p 1.658936 -0.304231
|
|
p 3.202311 0.129646
|
|
p 6.181551 -0.022935
|
|
p 11.932499 0.002383
|
|
1
|
|
p 0.365679 1.000000
|
|
1
|
|
d 0.226604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rn','Element Symbol: Rn
|
|
Basis-namevtz: vtz
|
|
HF-Energy: -14.624183
|
|
CCSD(T)-Energy: -14.758992
|
|
9
|
|
s 0.107979 0.206817
|
|
s 0.216651 0.608890
|
|
s 0.434692 0.544015
|
|
s 0.872173 -0.082252
|
|
s 1.749941 -0.878709
|
|
s 3.511108 0.506465
|
|
s 7.044740 -0.124315
|
|
s 14.134673 0.021988
|
|
s 28.360021 -0.002930
|
|
1
|
|
s 0.139908 1.000000
|
|
1
|
|
s 0.407257 1.000000
|
|
9
|
|
p 0.061896 0.115991
|
|
p 0.119480 0.305963
|
|
p 0.230636 0.465939
|
|
p 0.445207 0.298902
|
|
p 0.859401 -0.018422
|
|
p 1.658936 -0.304231
|
|
p 3.202311 0.129646
|
|
p 6.181551 -0.022935
|
|
p 11.932499 0.002383
|
|
1
|
|
p 0.571486 1.000000
|
|
1
|
|
p 0.116353 1.000000
|
|
1
|
|
d 0.282444 1.000000
|
|
1
|
|
d 0.826899 1.000000
|
|
1
|
|
f 0.343560 1.000000');
|
|
INSERT INTO "data_tab" VALUES(2,'As','ARSENIC
|
|
S 9
|
|
1 0.079412 0.192043
|
|
2 0.178687 0.611682
|
|
3 0.402068 0.439261
|
|
4 0.904702 -0.110280
|
|
5 2.035691 -0.394179
|
|
6 4.580555 0.145632
|
|
7 10.306811 -0.021379
|
|
8 23.191593 0.003205
|
|
9 52.183937 -0.000469
|
|
S 1
|
|
1 0.051480 1.000000
|
|
P 9
|
|
1 0.050626 0.105058
|
|
2 0.108692 0.361819
|
|
3 0.233354 0.452107
|
|
4 0.500995 0.231243
|
|
5 1.075603 -0.009549
|
|
6 2.309248 -0.121767
|
|
7 4.957802 0.028648
|
|
8 10.644071 -0.002941
|
|
9 22.852115 0.000293
|
|
P 1
|
|
1 0.095623 1.000000
|
|
D 1
|
|
1 0.297652 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Li','LITHIUM
|
|
S 9
|
|
1 0.010125 0.007841
|
|
2 0.023437 0.258118
|
|
3 0.054251 0.423307
|
|
4 0.125581 0.167825
|
|
5 0.290697 -0.068332
|
|
6 0.672909 -0.119269
|
|
7 1.557659 0.007736
|
|
8 3.605689 0.003630
|
|
9 8.346494 -0.000646
|
|
S 1
|
|
1 0.103721 1.000000
|
|
P 9
|
|
1 0.018300 -0.005906
|
|
2 0.031699 -0.031422
|
|
3 0.054908 -0.043628
|
|
4 0.095111 -0.016781
|
|
5 0.164751 -0.078594
|
|
6 0.285379 0.015562
|
|
7 0.494330 -0.030830
|
|
8 0.856273 0.006185
|
|
9 1.483225 -0.008621
|
|
P 1
|
|
1 0.070391 1.000000
|
|
D 1
|
|
1 0.110720 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Ge','GERMANIUM
|
|
S 9
|
|
1 0.066287 0.213230
|
|
2 0.150128 0.605570
|
|
3 0.340013 0.413442
|
|
4 0.770064 -0.106356
|
|
5 1.744049 -0.364579
|
|
6 3.949940 0.127448
|
|
7 8.945864 -0.017166
|
|
8 20.260687 0.002454
|
|
9 45.886614 -0.000355
|
|
S 1
|
|
1 0.043781 1.000000
|
|
P 9
|
|
1 0.036511 0.098680
|
|
2 0.080524 0.372290
|
|
3 0.177593 0.443836
|
|
4 0.391677 0.232585
|
|
5 0.863832 0.000058
|
|
6 1.905157 -0.108282
|
|
7 4.201772 0.021894
|
|
8 9.266892 -0.001911
|
|
9 20.437873 0.000181
|
|
P 1
|
|
1 0.074726 1.000000
|
|
D 1
|
|
1 0.234278 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Po','POLONIUM
|
|
S 9
|
|
1 0.088283 0.231892
|
|
2 0.178248 0.604604
|
|
3 0.359891 0.486838
|
|
4 0.726636 -0.020877
|
|
5 1.467111 -0.915693
|
|
6 2.962164 0.530287
|
|
7 5.980742 -0.134624
|
|
8 12.075388 0.024651
|
|
9 24.380753 -0.003353
|
|
S 1
|
|
1 0.037768 1.000000
|
|
P 9
|
|
1 0.044924 0.081132
|
|
2 0.089086 0.312154
|
|
3 0.176659 0.485758
|
|
4 0.350319 0.289954
|
|
5 0.694690 -0.005099
|
|
6 1.377585 -0.290284
|
|
7 2.731780 0.120724
|
|
8 5.417177 -0.021788
|
|
9 10.742374 0.002411
|
|
P 1
|
|
1 0.062466 1.000000
|
|
D 1
|
|
1 0.180317 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Sn','TIN
|
|
S 9
|
|
1 0.059000 0.238882
|
|
2 0.124327 0.598806
|
|
3 0.261986 0.422531
|
|
4 0.552065 -0.035727
|
|
5 1.163330 -0.631790
|
|
6 2.451407 0.294297
|
|
7 5.165685 -0.057592
|
|
8 10.885303 0.009333
|
|
9 22.937872 -0.001298
|
|
S 1
|
|
1 0.031199 1.000000
|
|
P 9
|
|
1 0.030513 0.083958
|
|
2 0.063306 0.340660
|
|
3 0.131342 0.458257
|
|
4 0.272497 0.257950
|
|
5 0.565351 0.020922
|
|
6 1.172938 -0.189121
|
|
7 2.433504 0.054068
|
|
8 5.048810 -0.007013
|
|
9 10.474808 0.000749
|
|
P 1
|
|
1 0.058385 1.000000
|
|
D 1
|
|
1 0.170348 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Ne','NEON
|
|
S 9
|
|
1 0.205835 0.057514
|
|
2 0.391384 0.215776
|
|
3 0.744196 0.374799
|
|
4 1.415048 0.326313
|
|
5 2.690638 0.166383
|
|
6 5.116103 -0.039149
|
|
7 9.727994 -0.085909
|
|
8 18.497256 0.006816
|
|
9 35.171534 0.000206
|
|
S 1
|
|
1 0.455383 1.000000
|
|
P 9
|
|
1 0.121772 0.029943
|
|
2 0.238248 0.114200
|
|
3 0.466136 0.219618
|
|
4 0.912002 0.268864
|
|
5 1.784344 0.256932
|
|
6 3.491095 0.191378
|
|
7 6.830378 0.112176
|
|
8 13.363732 0.063317
|
|
9 26.146332 0.008057
|
|
P 1
|
|
1 0.472224 1.000000
|
|
D 1
|
|
1 2.371533 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'B','BORON
|
|
S 9
|
|
1 0.040569 0.032031
|
|
2 0.081044 0.243317
|
|
3 0.161898 0.434636
|
|
4 0.323418 0.329581
|
|
5 0.646080 0.111875
|
|
6 1.290648 -0.078699
|
|
7 2.578276 -0.098781
|
|
8 5.150520 0.016164
|
|
9 10.288990 -0.000016
|
|
S 1
|
|
1 0.082513 1.000000
|
|
P 9
|
|
1 0.029207 0.019909
|
|
2 0.058408 0.141775
|
|
3 0.116803 0.294463
|
|
4 0.233582 0.309028
|
|
5 0.467115 0.236378
|
|
6 0.934132 0.131317
|
|
7 1.868068 0.066454
|
|
8 3.735743 0.021248
|
|
9 7.470701 0.002837
|
|
P 1
|
|
1 0.086803 1.000000
|
|
D 1
|
|
1 0.349879 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Ga','GALLIUM
|
|
S 9
|
|
1 0.054628 0.253171
|
|
2 0.123743 0.598295
|
|
3 0.280299 0.356909
|
|
4 0.634926 -0.056544
|
|
5 1.438218 -0.411266
|
|
6 3.257814 0.156079
|
|
7 7.379514 -0.025142
|
|
8 16.715879 0.004089
|
|
9 37.864367 -0.000622
|
|
S 1
|
|
1 0.031898 1.000000
|
|
P 9
|
|
1 0.029207 0.759400
|
|
2 0.064420 -0.022059
|
|
3 0.142086 0.368252
|
|
4 0.313389 0.051142
|
|
5 0.691221 0.036655
|
|
6 1.524577 -0.078589
|
|
7 3.362652 0.017781
|
|
8 7.416764 -0.002498
|
|
9 16.358632 0.000386
|
|
P 1
|
|
1 0.027155 1.000000
|
|
D 1
|
|
1 0.182311 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Al','ALUMINUM
|
|
S 9
|
|
1 0.045518 0.206193
|
|
2 0.100308 0.559887
|
|
3 0.221051 0.407852
|
|
4 0.487132 -0.041098
|
|
5 1.073500 -0.238652
|
|
6 2.365686 0.038132
|
|
7 5.213294 -0.003935
|
|
8 11.488606 0.000470
|
|
9 25.317597 -0.000014
|
|
S 1
|
|
1 0.044024 1.000000
|
|
P 9
|
|
1 0.014848 0.009932
|
|
2 0.030967 0.160212
|
|
3 0.064586 0.389171
|
|
4 0.134700 0.373235
|
|
5 0.280932 0.195800
|
|
6 0.585913 0.022947
|
|
7 1.221985 -0.053293
|
|
8 2.548578 0.004846
|
|
9 5.315330 -0.000726
|
|
P 1
|
|
1 0.206631 1.000000
|
|
D 1
|
|
1 0.193079 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Mg','MAGNESIUM
|
|
S 9
|
|
1 0.030975 0.165290
|
|
2 0.062959 0.506272
|
|
3 0.127970 0.333197
|
|
4 0.260111 0.057482
|
|
5 0.528700 -0.137614
|
|
6 1.074630 -0.135378
|
|
7 2.184285 0.048310
|
|
8 4.439759 -0.005312
|
|
9 9.024217 0.000465
|
|
S 1
|
|
1 0.162370 1.000000
|
|
P 9
|
|
1 0.047055 1.502038
|
|
2 0.083253 -1.433944
|
|
3 0.147298 1.318987
|
|
4 0.260611 -0.741124
|
|
5 0.461094 0.436300
|
|
6 0.815803 -0.243798
|
|
7 1.443383 0.086774
|
|
8 2.553745 -0.028677
|
|
9 4.518286 0.006085
|
|
P 1
|
|
1 0.121683 1.000000
|
|
D 1
|
|
1 0.135526 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'At','ASTATINE
|
|
S 9
|
|
1 0.100143 0.225290
|
|
2 0.199361 0.601541
|
|
3 0.396881 0.515609
|
|
4 0.790095 -0.010167
|
|
5 1.572891 -0.996102
|
|
6 3.131250 0.588717
|
|
7 6.233573 -0.152415
|
|
8 12.409558 0.028000
|
|
9 24.704472 -0.003759
|
|
S 1
|
|
1 0.042701 1.000000
|
|
P 9
|
|
1 0.053678 0.126224
|
|
2 0.104254 0.308300
|
|
3 0.202485 0.458455
|
|
4 0.393270 0.283998
|
|
5 0.763818 0.007241
|
|
6 1.483503 -0.319237
|
|
7 2.881292 0.136193
|
|
8 5.596107 -0.024849
|
|
9 10.868879 0.002680
|
|
P 1
|
|
1 0.074570 1.000000
|
|
D 1
|
|
1 0.204779 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'N','NITROGEN
|
|
S 9
|
|
1 0.098869 0.067266
|
|
2 0.211443 0.334290
|
|
3 0.452197 0.454257
|
|
4 0.967080 0.267861
|
|
5 2.068221 0.000248
|
|
6 4.423150 -0.132606
|
|
7 9.459462 0.014437
|
|
8 20.230246 0.000359
|
|
9 43.264919 -0.000094
|
|
S 1
|
|
1 0.175123 1.000000
|
|
P 9
|
|
1 0.073234 0.035758
|
|
2 0.145867 0.153945
|
|
3 0.290535 0.277656
|
|
4 0.578683 0.297676
|
|
5 1.152612 0.234403
|
|
6 2.295756 0.140321
|
|
7 4.572652 0.067219
|
|
8 9.107739 0.031594
|
|
9 18.140657 0.003301
|
|
P 1
|
|
1 0.223042 1.000000
|
|
D 1
|
|
1 0.832058 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'In','INDIUM
|
|
S 9
|
|
1 0.048513 0.266560
|
|
2 0.104327 0.595345
|
|
3 0.224354 0.377654
|
|
4 0.482469 -0.036404
|
|
5 1.037542 -0.581005
|
|
6 2.231217 0.270265
|
|
7 4.798193 -0.053715
|
|
8 10.318430 0.008961
|
|
9 22.189605 -0.001283
|
|
S 1
|
|
1 0.024011 1.000000
|
|
P 9
|
|
1 0.024898 0.739358
|
|
2 0.052455 -0.048330
|
|
3 0.110513 0.414377
|
|
4 0.232832 0.046307
|
|
5 0.490534 0.047980
|
|
6 1.033468 -0.124316
|
|
7 2.177331 0.037471
|
|
8 4.587245 -0.006011
|
|
9 9.664500 0.000835
|
|
P 1
|
|
1 0.022887 1.000000
|
|
D 1
|
|
1 0.136213 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Br','BROMINE
|
|
S 9
|
|
1 0.114626 0.199832
|
|
2 0.253024 0.605806
|
|
3 0.558520 0.486414
|
|
4 1.232866 -0.208964
|
|
5 2.721403 -0.328448
|
|
6 6.007171 0.118471
|
|
7 13.260109 -0.013112
|
|
8 29.270100 0.001206
|
|
9 64.610234 -0.000121
|
|
S 1
|
|
1 0.074712 1.000000
|
|
P 9
|
|
1 0.067990 0.107992
|
|
2 0.145507 0.331860
|
|
3 0.311403 0.442871
|
|
4 0.666441 0.283256
|
|
5 1.426267 -0.026045
|
|
6 3.052389 -0.111323
|
|
7 6.532494 0.021712
|
|
8 13.980353 -0.001188
|
|
9 29.919703 0.000022
|
|
P 1
|
|
1 0.129654 1.000000
|
|
D 1
|
|
1 0.417296 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'F','FLUORINE
|
|
S 9
|
|
1 0.172723 0.070240
|
|
2 0.364875 0.311088
|
|
3 0.770795 0.444675
|
|
4 1.628295 0.287011
|
|
5 3.439757 0.018759
|
|
6 7.266451 -0.128608
|
|
7 15.350300 0.009104
|
|
8 32.427348 0.000810
|
|
9 68.502433 -0.000133
|
|
S 1
|
|
1 0.344569 1.000000
|
|
P 9
|
|
1 0.101001 0.035321
|
|
2 0.204414 0.136924
|
|
3 0.413707 0.249353
|
|
4 0.837289 0.286620
|
|
5 1.694565 0.254541
|
|
6 3.429580 0.169572
|
|
7 6.941026 0.088542
|
|
8 14.047737 0.039843
|
|
9 28.430799 0.003378
|
|
P 1
|
|
1 0.364831 1.000000
|
|
D 1
|
|
1 1.722479 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Cl','CHLORINE
|
|
S 9
|
|
1 0.119944 0.148917
|
|
2 0.257348 0.503616
|
|
3 0.552157 0.523995
|
|
4 1.184691 0.013612
|
|
5 2.541836 -0.328846
|
|
6 5.453681 0.056309
|
|
7 11.701243 -0.001301
|
|
8 25.105812 -0.000294
|
|
9 53.866226 0.000076
|
|
S 1
|
|
1 0.120667 1.000000
|
|
P 9
|
|
1 0.074374 0.084925
|
|
2 0.155084 0.270658
|
|
3 0.323378 0.396022
|
|
4 0.674303 0.324325
|
|
5 1.406043 0.100661
|
|
6 2.931855 -0.069802
|
|
7 6.113450 -0.000951
|
|
8 12.747651 0.001501
|
|
9 26.581165 -0.000249
|
|
P 1
|
|
1 0.168333 1.000000
|
|
D 1
|
|
1 0.651071 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'C','CARBON
|
|
S 9
|
|
1 0.051344 0.013991
|
|
2 0.102619 0.169852
|
|
3 0.205100 0.397529
|
|
4 0.409924 0.380369
|
|
5 0.819297 0.180113
|
|
6 1.637494 -0.033512
|
|
7 3.272791 -0.121499
|
|
8 6.541187 0.015176
|
|
9 13.073594 -0.000705
|
|
S 1
|
|
1 0.127852 1.000000
|
|
P 9
|
|
1 0.029281 0.001787
|
|
2 0.058547 0.050426
|
|
3 0.117063 0.191634
|
|
4 0.234064 0.302667
|
|
5 0.468003 0.289868
|
|
6 0.935757 0.210979
|
|
7 1.871016 0.112024
|
|
8 3.741035 0.054425
|
|
9 7.480076 0.021931
|
|
P 1
|
|
1 0.149161 1.000000
|
|
D 1
|
|
1 0.561160 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Tl','THALLIUM
|
|
S 9
|
|
1 0.062145 0.342000
|
|
2 0.123848 0.545081
|
|
3 0.246813 0.349532
|
|
4 0.491866 0.191962
|
|
5 0.980226 -1.133349
|
|
6 1.953465 0.667322
|
|
7 3.893007 -0.183402
|
|
8 7.758267 0.036089
|
|
9 15.461238 -0.005048
|
|
S 1
|
|
1 0.093384 1.000000
|
|
P 9
|
|
1 0.026802 0.849514
|
|
2 0.054580 -0.193930
|
|
3 0.111148 0.480000
|
|
4 0.226344 -0.014563
|
|
5 0.460933 0.099645
|
|
6 0.938656 -0.202294
|
|
7 1.911505 0.080577
|
|
8 3.892639 -0.016631
|
|
9 7.927075 0.002321
|
|
P 1
|
|
1 0.022400 1.000000
|
|
D 1
|
|
1 0.118701 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Sb','ANTIMONY
|
|
S 9
|
|
1 0.069280 0.217459
|
|
2 0.143940 0.599932
|
|
3 0.299056 0.459407
|
|
4 0.621332 -0.042472
|
|
5 1.290905 -0.650362
|
|
6 2.682040 0.298333
|
|
7 5.572320 -0.056893
|
|
8 11.577290 0.009102
|
|
9 24.053472 -0.001255
|
|
S 1
|
|
1 0.037942 1.000000
|
|
P 9
|
|
1 0.040092 0.081712
|
|
2 0.080679 0.322605
|
|
3 0.162356 0.464722
|
|
4 0.326720 0.277088
|
|
5 0.657481 0.009090
|
|
6 1.323093 -0.194825
|
|
7 2.662550 0.054392
|
|
8 5.358030 -0.006455
|
|
9 10.782327 0.000629
|
|
P 1
|
|
1 0.073629 1.000000
|
|
D 1
|
|
1 0.210604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'O','OXYGEN
|
|
S 9
|
|
1 0.125346 0.055741
|
|
2 0.268022 0.304848
|
|
3 0.573098 0.453752
|
|
4 1.225429 0.295926
|
|
5 2.620277 0.019567
|
|
6 5.602818 -0.128627
|
|
7 11.980245 0.012024
|
|
8 25.616801 0.000407
|
|
9 54.775216 -0.000076
|
|
S 1
|
|
1 0.258551 1.000000
|
|
P 9
|
|
1 0.083598 0.044958
|
|
2 0.167017 0.150175
|
|
3 0.333673 0.255999
|
|
4 0.666627 0.281879
|
|
5 1.331816 0.242835
|
|
6 2.660761 0.161134
|
|
7 5.315785 0.082308
|
|
8 10.620108 0.039899
|
|
9 21.217318 0.004679
|
|
P 1
|
|
1 0.267865 1.000000
|
|
D 1
|
|
1 1.232753 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Kr','KRYPTON
|
|
S 9
|
|
1 0.129911 0.183453
|
|
2 0.282220 0.596016
|
|
3 0.613098 0.506410
|
|
4 1.331901 -0.150926
|
|
5 2.893437 -0.423611
|
|
6 6.285735 0.162644
|
|
7 13.655203 -0.023284
|
|
8 29.664719 0.003157
|
|
9 64.443973 -0.000422
|
|
S 1
|
|
1 0.634619 1.000000
|
|
P 9
|
|
1 0.079314 0.096705
|
|
2 0.167216 0.312567
|
|
3 0.352539 0.448237
|
|
4 0.743252 0.298640
|
|
5 1.566988 -0.003641
|
|
6 3.303659 -0.138798
|
|
7 6.965055 0.029989
|
|
8 14.684325 -0.002578
|
|
9 30.958748 0.000205
|
|
P 1
|
|
1 0.149902 1.000000
|
|
D 1
|
|
1 0.487932 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'H','HYDROGEN
|
|
S 9
|
|
1 0.013000 0.000706
|
|
2 0.029900 -0.002119
|
|
3 0.068770 0.057693
|
|
4 0.158170 0.230695
|
|
5 0.363792 0.277612
|
|
6 0.836721 0.169833
|
|
7 1.924458 0.097443
|
|
8 4.426254 0.029966
|
|
9 10.180385 -0.000452
|
|
S 1
|
|
1 0.170483 1.000000
|
|
P 9
|
|
1 0.003000 0.001242
|
|
2 0.007800 -0.000913
|
|
3 0.020281 -0.000054
|
|
4 0.052730 -0.000238
|
|
5 0.137097 -0.011530
|
|
6 0.356451 -0.018235
|
|
7 0.926774 -0.013929
|
|
8 2.409612 -0.009395
|
|
9 6.264991 -0.000347
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'P','PHOSPHORUS
|
|
S 9
|
|
1 0.074718 0.140225
|
|
2 0.160834 0.506746
|
|
3 0.346202 0.499893
|
|
4 0.745215 0.037301
|
|
5 1.604109 -0.284591
|
|
6 3.452917 0.024766
|
|
7 7.432561 0.001798
|
|
8 15.998924 -0.000314
|
|
9 34.438408 0.000088
|
|
S 1
|
|
1 0.077260 1.000000
|
|
P 9
|
|
1 0.050242 0.072095
|
|
2 0.102391 0.278735
|
|
3 0.208669 0.411034
|
|
4 0.425256 0.304724
|
|
5 0.866651 0.091727
|
|
6 1.766191 -0.057060
|
|
7 3.599410 -0.005103
|
|
8 7.335418 0.000328
|
|
9 14.949217 -0.000046
|
|
P 1
|
|
1 0.113433 1.000000
|
|
D 1
|
|
1 0.390944 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Xe','XENON
|
|
S 9
|
|
1 0.102640 0.191464
|
|
2 0.213839 0.622770
|
|
3 0.445507 0.534309
|
|
4 0.928158 -0.198001
|
|
5 1.933703 -0.566409
|
|
6 4.028632 0.286498
|
|
7 8.393159 -0.056363
|
|
8 17.486112 0.008649
|
|
9 36.430159 -0.001133
|
|
S 1
|
|
1 0.476026 1.000000
|
|
P 9
|
|
1 0.064650 0.098971
|
|
2 0.128837 0.311502
|
|
3 0.256753 0.460882
|
|
4 0.511669 0.309078
|
|
5 1.019678 -0.040260
|
|
6 2.032062 -0.202851
|
|
7 4.049587 0.067000
|
|
8 8.070204 -0.008468
|
|
9 16.082675 0.000710
|
|
P 1
|
|
1 0.404825 1.000000
|
|
D 1
|
|
1 0.299432 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'I','IODINE
|
|
S 9
|
|
1 0.093293 0.205902
|
|
2 0.193211 0.623144
|
|
3 0.400142 0.491788
|
|
4 0.828698 -0.113418
|
|
5 1.716243 -0.678442
|
|
6 3.554356 0.356660
|
|
7 7.361107 -0.078676
|
|
8 15.244927 0.013475
|
|
9 31.572396 -0.001859
|
|
S 1
|
|
1 0.047406 1.000000
|
|
P 9
|
|
1 0.056487 0.112792
|
|
2 0.113038 0.317009
|
|
3 0.226204 0.456514
|
|
4 0.452663 0.284746
|
|
5 0.905837 -0.012076
|
|
6 1.812697 -0.230182
|
|
7 3.627439 0.082214
|
|
8 7.258973 -0.012492
|
|
9 14.526139 0.001285
|
|
P 1
|
|
1 0.088978 1.000000
|
|
D 1
|
|
1 0.269408 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Rn','RADON
|
|
S 9
|
|
1 0.107979 0.206817
|
|
2 0.216651 0.608890
|
|
3 0.434692 0.544015
|
|
4 0.872173 -0.082252
|
|
5 1.749941 -0.878709
|
|
6 3.511108 0.506465
|
|
7 7.044740 -0.124315
|
|
8 14.134673 0.021988
|
|
9 28.360021 -0.002930
|
|
S 1
|
|
1 0.459987 1.000000
|
|
P 9
|
|
1 0.061896 0.115991
|
|
2 0.119480 0.305963
|
|
3 0.230636 0.465939
|
|
4 0.445207 0.298902
|
|
5 0.859401 -0.018422
|
|
6 1.658936 -0.304231
|
|
7 3.202311 0.129646
|
|
8 6.181551 -0.022935
|
|
9 11.932499 0.002383
|
|
P 1
|
|
1 0.365679 1.000000
|
|
D 1
|
|
1 0.226604 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Bi','BISMUTH
|
|
S 9
|
|
1 0.082248 0.282386
|
|
2 0.164490 0.593494
|
|
3 0.328968 0.424216
|
|
4 0.657912 0.038472
|
|
5 1.315777 -0.999227
|
|
6 2.631462 0.598472
|
|
7 5.262739 -0.160394
|
|
8 10.525107 0.030465
|
|
9 21.049473 -0.004168
|
|
S 1
|
|
1 0.033232 1.000000
|
|
P 9
|
|
1 0.044793 0.143664
|
|
2 0.087289 0.347153
|
|
3 0.170104 0.460130
|
|
4 0.331490 0.210922
|
|
5 0.645988 0.005175
|
|
6 1.258866 -0.293261
|
|
7 2.453207 0.131047
|
|
8 4.780671 -0.025394
|
|
9 9.316301 0.002893
|
|
P 1
|
|
1 0.061071 1.000000
|
|
D 1
|
|
1 0.168534 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Si','SILICON
|
|
S 9
|
|
1 0.059887 0.167492
|
|
2 0.130108 0.532550
|
|
3 0.282668 0.464290
|
|
4 0.614115 -0.002322
|
|
5 1.334205 -0.268234
|
|
6 2.898645 0.031921
|
|
7 6.297493 -0.000106
|
|
8 13.681707 -0.000145
|
|
9 29.724387 0.000067
|
|
S 1
|
|
1 0.059803 1.000000
|
|
P 9
|
|
1 0.036525 0.078761
|
|
2 0.076137 0.308331
|
|
3 0.158712 0.417773
|
|
4 0.330843 0.281676
|
|
5 0.689658 0.069876
|
|
6 1.437625 -0.056306
|
|
7 2.996797 0.000744
|
|
8 6.246966 -0.000259
|
|
9 13.022097 -0.000022
|
|
P 1
|
|
1 0.081570 1.000000
|
|
D 1
|
|
1 0.283626 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Ar','ARGON
|
|
S 9
|
|
1 0.147347 0.155473
|
|
2 0.312164 0.494617
|
|
3 0.661339 0.526705
|
|
4 1.401090 0.021986
|
|
5 2.968301 -0.338533
|
|
6 6.288539 0.056023
|
|
7 13.322677 -0.000115
|
|
8 28.224956 -0.000595
|
|
9 59.796402 0.000127
|
|
S 1
|
|
1 0.147526 1.000000
|
|
P 9
|
|
1 0.090580 0.079101
|
|
2 0.188085 0.260718
|
|
3 0.390548 0.395065
|
|
4 0.810953 0.334954
|
|
5 1.683902 0.107462
|
|
6 3.496535 -0.073657
|
|
7 7.260371 -0.001407
|
|
8 15.075781 0.001710
|
|
9 31.304069 -0.000275
|
|
P 1
|
|
1 0.211798 1.000000
|
|
D 1
|
|
1 0.810888 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Te','TELLURIUM
|
|
S 9
|
|
1 0.075142 0.172506
|
|
2 0.157584 0.588177
|
|
3 0.330475 0.542659
|
|
4 0.693051 -0.103930
|
|
5 1.453424 -0.570963
|
|
6 3.048032 0.239627
|
|
7 6.392144 -0.037900
|
|
8 13.405211 0.005057
|
|
9 28.112581 -0.000643
|
|
S 1
|
|
1 0.045193 1.000000
|
|
P 9
|
|
1 0.044821 0.059581
|
|
2 0.089826 0.289200
|
|
3 0.180021 0.467423
|
|
4 0.360780 0.331776
|
|
5 0.723040 0.005406
|
|
6 1.449048 -0.191721
|
|
7 2.904042 0.045538
|
|
8 5.820001 -0.003600
|
|
9 11.663885 0.000205
|
|
P 1
|
|
1 0.080058 1.000000
|
|
D 1
|
|
1 0.238566 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Pb','LEAD
|
|
S 9
|
|
1 0.073981 0.324264
|
|
2 0.147087 0.571155
|
|
3 0.292431 0.374051
|
|
4 0.581400 0.124749
|
|
5 1.155914 -1.112721
|
|
6 2.298139 0.681231
|
|
7 4.569061 -0.191716
|
|
8 9.084013 0.037806
|
|
9 18.060446 -0.005225
|
|
S 1
|
|
1 0.027053 1.000000
|
|
P 9
|
|
1 0.036515 0.171402
|
|
2 0.072248 0.355473
|
|
3 0.142946 0.438265
|
|
4 0.282828 0.182315
|
|
5 0.559594 0.038526
|
|
6 1.107191 -0.295227
|
|
7 2.190647 0.129708
|
|
8 4.334333 -0.025877
|
|
9 8.575748 0.003106
|
|
P 1
|
|
1 0.050333 1.000000
|
|
D 1
|
|
1 0.143903 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Na','SODIUM
|
|
S 9
|
|
1 0.013061 0.200118
|
|
2 0.030041 0.467652
|
|
3 0.069092 0.227738
|
|
4 0.158908 -0.061581
|
|
5 0.365481 -0.137533
|
|
6 0.840589 0.003323
|
|
7 1.933315 0.003741
|
|
8 4.446533 -0.001117
|
|
9 10.226816 0.000244
|
|
S 1
|
|
1 0.865135 1.000000
|
|
P 9
|
|
1 0.002593 -0.002840
|
|
2 0.006741 0.005340
|
|
3 0.017525 -0.025936
|
|
4 0.045563 -0.053466
|
|
5 0.118461 -0.053691
|
|
6 0.307987 0.014439
|
|
7 0.800738 0.006199
|
|
8 2.081847 -0.001026
|
|
9 5.412617 0.000168
|
|
P 1
|
|
1 0.106025 1.000000
|
|
D 1
|
|
1 0.050790 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Be','BERYLLIUM
|
|
S 9
|
|
1 0.030068 0.025105
|
|
2 0.054002 0.178890
|
|
3 0.096986 0.263939
|
|
4 0.174186 0.435946
|
|
5 0.312836 -0.008188
|
|
6 0.561850 0.049509
|
|
7 9077 -0.114576
|
|
8 1.812290 -0.067207
|
|
9 3.254852 0.017250
|
|
S 1
|
|
1 0.239392 1.000000
|
|
P 9
|
|
1 0.015064 0.735052
|
|
2 0.028584 -0.476214
|
|
3 0.054236 0.564806
|
|
4 0.102911 -0.108575
|
|
5 0.195269 0.233862
|
|
6 0.370513 -0.009003
|
|
7 0.703030 0.067510
|
|
8 1.333967 -0.002868
|
|
9 2.531139 0.017869
|
|
P 1
|
|
1 0.222969 1.000000
|
|
D 1
|
|
1 0.217340 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'Se','SELENIUM
|
|
S 9
|
|
1 0.096883 0.200965
|
|
2 0.217674 0.615093
|
|
3 0.489067 0.462636
|
|
4 1.098828 -0.204179
|
|
5 2.468828 -0.307584
|
|
6 5.546920 0.109895
|
|
7 12.462726 -0.012288
|
|
8 28.001040 0.001205
|
|
9 62.912258 -0.000132
|
|
S 1
|
|
1 0.062467 1.000000
|
|
P 9
|
|
1 0.056147 0.073504
|
|
2 0.122259 0.334692
|
|
3 0.266220 0.473323
|
|
4 0.579694 0.276571
|
|
5 1.262286 -0.032356
|
|
6 2.748631 -0.103709
|
|
7 5.985152 0.020181
|
|
8 13.032685 -0.001095
|
|
9 28.378708 0.000019
|
|
P 1
|
|
1 0.107381 1.000000
|
|
D 1
|
|
1 0.348649 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'S','SULFUR
|
|
S 9
|
|
1 0.095120 0.140074
|
|
2 0.202385 0.490942
|
|
3 0.430611 0.515297
|
|
4 0.916203 0.050320
|
|
5 1.949388 -0.298908
|
|
6 4.147674 0.019827
|
|
7 8.824926 0.007266
|
|
8 18.776623 -0.001602
|
|
9 39.950656 0.000271
|
|
S 1
|
|
1 0.098454 1.000000
|
|
P 9
|
|
1 0.057087 0.081938
|
|
2 0.115901 0.251826
|
|
3 0.235305 0.376344
|
|
4 0.477723 0.320902
|
|
5 0.969889 0.143779
|
|
6 1.969099 -0.045543
|
|
7 3.997726 -0.017191
|
|
8 8.116307 0.002580
|
|
9 16.477979 -0.000222
|
|
P 1
|
|
1 0.128926 1.000000
|
|
D 1
|
|
1 0.514135 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(2,'He','HELIUM
|
|
S 9
|
|
1 0.077786 0.012425
|
|
2 0.161528 0.128251
|
|
3 0.335425 0.282221
|
|
4 0.696535 0.292427
|
|
5 1.446408 0.215025
|
|
6 3.003576 0.125450
|
|
7 6.237154 0.064912
|
|
8 12.951926 0.038892
|
|
9 26.895662 0.002531
|
|
S 1
|
|
1 0.321750 1.000000
|
|
P 8
|
|
1 0.228528 -0.000116
|
|
2 0.422019 2.116950
|
|
3 0.779333 -2.182954
|
|
4 1.439180 1.545850
|
|
5 2.657706 -0.879477
|
|
6 4.907934 0.469710
|
|
7 9.063386 -0.224631
|
|
8 16.737180 0.098422
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'As','ARSENIC
|
|
S 9
|
|
1 0.079412 0.192043
|
|
2 0.178687 0.611682
|
|
3 0.402068 0.439261
|
|
4 0.904702 -0.110280
|
|
5 2.035691 -0.394179
|
|
6 4.580555 0.145632
|
|
7 10.306811 -0.021379
|
|
8 23.191593 0.003205
|
|
9 52.183937 -0.000469
|
|
S 1
|
|
1 0.113088 1.000000
|
|
S 1
|
|
1 0.540159 1.000000
|
|
P 9
|
|
1 0.050626 0.105058
|
|
2 0.108692 0.361819
|
|
3 0.233354 0.452107
|
|
4 0.500995 0.231243
|
|
5 1.075603 -0.009549
|
|
6 2.309248 -0.121767
|
|
7 4.957802 0.028648
|
|
8 10.644071 -0.002941
|
|
9 22.852115 0.000293
|
|
P 1
|
|
1 0.612326 1.000000
|
|
P 1
|
|
1 0.100851 1.000000
|
|
D 1
|
|
1 0.165790 1.000000
|
|
D 1
|
|
1 0.412063 1.000000
|
|
F 1
|
|
1 0.425290 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Li','LITHIUM
|
|
S 9
|
|
1 0.010125 0.007841
|
|
2 0.023437 0.258118
|
|
3 0.054251 0.423307
|
|
4 0.125581 0.167825
|
|
5 0.290697 -0.068332
|
|
6 0.672909 -0.119269
|
|
7 1.557659 0.007736
|
|
8 3.605689 0.003630
|
|
9 8.346494 -0.000646
|
|
S 1
|
|
1 0.026170 1.000000
|
|
S 1
|
|
1 0.132259 1.000000
|
|
P 9
|
|
1 0.018300 -0.005906
|
|
2 0.031699 -0.031422
|
|
3 0.054908 -0.043628
|
|
4 0.095111 -0.016781
|
|
5 0.164751 -0.078594
|
|
6 0.285379 0.015562
|
|
7 0.494330 -0.030830
|
|
8 0.856273 0.006185
|
|
9 1.483225 -0.008621
|
|
P 1
|
|
1 0.052959 1.000000
|
|
P 1
|
|
1 0.110075 1.000000
|
|
D 1
|
|
1 0.067795 1.000000
|
|
D 1
|
|
1 0.177140 1.000000
|
|
F 1
|
|
1 0.180758 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ge','GERMANIUM
|
|
S 9
|
|
1 0.066287 0.213230
|
|
2 0.150128 0.605570
|
|
3 0.340013 0.413442
|
|
4 0.770064 -0.106356
|
|
5 1.744049 -0.364579
|
|
6 3.949940 0.127448
|
|
7 8.945864 -0.017166
|
|
8 20.260687 0.002454
|
|
9 45.886614 -0.000355
|
|
S 1
|
|
1 0.091049 1.000000
|
|
S 1
|
|
1 0.445676 1.000000
|
|
P 9
|
|
1 0.036511 0.098680
|
|
2 0.080524 0.372290
|
|
3 0.177593 0.443836
|
|
4 0.391677 0.232585
|
|
5 0.863832 0.000058
|
|
6 1.905157 -0.108282
|
|
7 4.201772 0.021894
|
|
8 9.266892 -0.001911
|
|
9 20.437873 0.000181
|
|
P 1
|
|
1 0.040412 1.000000
|
|
P 1
|
|
1 0.092450 1.000000
|
|
D 1
|
|
1 0.130147 1.000000
|
|
D 1
|
|
1 0.323826 1.000000
|
|
F 1
|
|
1 0.352814 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Po','POLONIUM
|
|
S 9
|
|
1 0.088283 0.231892
|
|
2 0.178248 0.604604
|
|
3 0.359891 0.486838
|
|
4 0.726636 -0.020877
|
|
5 1.467111 -0.915693
|
|
6 2.962164 0.530287
|
|
7 5.980742 -0.134624
|
|
8 12.075388 0.024651
|
|
9 24.380753 -0.003353
|
|
S 1
|
|
1 0.121540 1.000000
|
|
S 1
|
|
1 0.294130 1.000000
|
|
P 9
|
|
1 0.044924 0.081132
|
|
2 0.089086 0.312154
|
|
3 0.176659 0.485758
|
|
4 0.350319 0.289954
|
|
5 0.694690 -0.005099
|
|
6 1.377585 -0.290284
|
|
7 2.731780 0.120724
|
|
8 5.417177 -0.021788
|
|
9 10.742374 0.002411
|
|
P 1
|
|
1 0.085474 1.000000
|
|
P 1
|
|
1 0.447719 1.000000
|
|
D 1
|
|
1 0.223321 1.000000
|
|
D 1
|
|
1 0.766801 1.000000
|
|
F 1
|
|
1 0.260178 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Sn','TIN
|
|
S 9
|
|
1 0.059000 0.238882
|
|
2 0.124327 0.598806
|
|
3 0.261986 0.422531
|
|
4 0.552065 -0.035727
|
|
5 1.163330 -0.631790
|
|
6 2.451407 0.294297
|
|
7 5.165685 -0.057592
|
|
8 10.885303 0.009333
|
|
9 22.937872 -0.001298
|
|
S 1
|
|
1 0.078210 1.000000
|
|
S 1
|
|
1 0.308424 1.000000
|
|
P 9
|
|
1 0.030513 0.083958
|
|
2 0.063306 0.340660
|
|
3 0.131342 0.458257
|
|
4 0.272497 0.257950
|
|
5 0.565351 0.020922
|
|
6 1.172938 -0.189121
|
|
7 2.433504 0.054068
|
|
8 5.048810 -0.007013
|
|
9 10.474808 0.000749
|
|
P 1
|
|
1 0.064892 1.000000
|
|
P 1
|
|
1 0.376619 1.000000
|
|
D 1
|
|
1 0.107844 1.000000
|
|
D 1
|
|
1 0.223450 1.000000
|
|
F 1
|
|
1 0.281256 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ne','NEON
|
|
S 9
|
|
1 0.205835 0.057514
|
|
2 0.391384 0.215776
|
|
3 0.744196 0.374799
|
|
4 1.415048 0.326313
|
|
5 2.690638 0.166383
|
|
6 5.116103 -0.039149
|
|
7 9.727994 -0.085909
|
|
8 18.497256 0.006816
|
|
9 35.171534 0.000206
|
|
S 1
|
|
1 0.317767 1.000000
|
|
S 1
|
|
1 0.534557 1.000000
|
|
P 9
|
|
1 0.121772 0.029943
|
|
2 0.238248 0.114200
|
|
3 0.466136 0.219618
|
|
4 0.912002 0.268864
|
|
5 1.784344 0.256932
|
|
6 3.491095 0.191378
|
|
7 6.830378 0.112176
|
|
8 13.363732 0.063317
|
|
9 26.146332 0.008057
|
|
P 1
|
|
1 0.294665 1.000000
|
|
P 1
|
|
1 0.962126 1.000000
|
|
D 1
|
|
1 1.134063 1.000000
|
|
D 1
|
|
1 4.161437 1.000000
|
|
F 1
|
|
1 2.556751 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'B','BORON
|
|
S 9
|
|
1 0.040569 0.032031
|
|
2 0.081044 0.243317
|
|
3 0.161898 0.434636
|
|
4 0.323418 0.329581
|
|
5 0.646080 0.111875
|
|
6 1.290648 -0.078699
|
|
7 2.578276 -0.098781
|
|
8 5.150520 0.016164
|
|
9 10.288990 -0.000016
|
|
S 1
|
|
1 0.626026 1.000000
|
|
S 1
|
|
1 0.092094 1.000000
|
|
P 9
|
|
1 0.029207 0.019909
|
|
2 0.058408 0.141775
|
|
3 0.116803 0.294463
|
|
4 0.233582 0.309028
|
|
5 0.467115 0.236378
|
|
6 0.934132 0.131317
|
|
7 1.868068 0.066454
|
|
8 3.735743 0.021248
|
|
9 7.470701 0.002837
|
|
P 1
|
|
1 0.082056 1.000000
|
|
P 1
|
|
1 0.235016 1.000000
|
|
D 1
|
|
1 0.207316 1.000000
|
|
D 1
|
|
1 0.699153 1.000000
|
|
F 1
|
|
1 0.478872 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ga','GALLIUM
|
|
S 9
|
|
1 0.054628 0.253171
|
|
2 0.123743 0.598295
|
|
3 0.280299 0.356909
|
|
4 0.634926 -0.056544
|
|
5 1.438218 -0.411266
|
|
6 3.257814 0.156079
|
|
7 7.379514 -0.025142
|
|
8 16.715879 0.004089
|
|
9 37.864367 -0.000622
|
|
S 1
|
|
1 0.069703 1.000000
|
|
S 1
|
|
1 0.341994 1.000000
|
|
P 9
|
|
1 0.029207 0.759400
|
|
2 0.064420 -0.022059
|
|
3 0.142086 0.368252
|
|
4 0.313389 0.051142
|
|
5 0.691221 0.036655
|
|
6 1.524577 -0.078589
|
|
7 3.362652 0.017781
|
|
8 7.416764 -0.002498
|
|
9 16.358632 0.000386
|
|
P 1
|
|
1 0.027309 1.000000
|
|
P 1
|
|
1 0.064029 1.000000
|
|
D 1
|
|
1 0.105092 1.000000
|
|
D 1
|
|
1 0.266379 1.000000
|
|
F 1
|
|
1 0.297554 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Al','ALUMINUM
|
|
S 9
|
|
1 0.045518 0.206193
|
|
2 0.100308 0.559887
|
|
3 0.221051 0.407852
|
|
4 0.487132 -0.041098
|
|
5 1.073500 -0.238652
|
|
6 2.365686 0.038132
|
|
7 5.213294 -0.003935
|
|
8 11.488606 0.000470
|
|
9 25.317597 -0.000014
|
|
S 1
|
|
1 0.064303 1.000000
|
|
S 1
|
|
1 0.371009 1.000000
|
|
P 9
|
|
1 0.014848 0.009932
|
|
2 0.030967 0.160212
|
|
3 0.064586 0.389171
|
|
4 0.134700 0.373235
|
|
5 0.280932 0.195800
|
|
6 0.585913 0.022947
|
|
7 1.221985 -0.053293
|
|
8 2.548578 0.004846
|
|
9 5.315330 -0.000726
|
|
P 1
|
|
1 0.035607 1.000000
|
|
P 1
|
|
1 0.090801 1.000000
|
|
D 1
|
|
1 0.115540 1.000000
|
|
D 1
|
|
1 0.359082 1.000000
|
|
F 1
|
|
1 0.254838 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Mg','MAGNESIUM
|
|
S 9
|
|
1 0.030975 0.165290
|
|
2 0.062959 0.506272
|
|
3 0.127970 0.333197
|
|
4 0.260111 0.057482
|
|
5 0.528700 -0.137614
|
|
6 1.074630 -0.135378
|
|
7 2.184285 0.048310
|
|
8 4.439759 -0.005312
|
|
9 9.024217 0.000465
|
|
S 1
|
|
1 0.153453 1.000000
|
|
S 1
|
|
1 0.673960 1.000000
|
|
P 9
|
|
1 0.047055 1.502038
|
|
2 0.083253 -1.433944
|
|
3 0.147298 1.318987
|
|
4 0.260611 -0.741124
|
|
5 0.461094 0.436300
|
|
6 0.815803 -0.243798
|
|
7 1.443383 0.086774
|
|
8 2.553745 -0.028677
|
|
9 4.518286 0.006085
|
|
P 1
|
|
1 0.126917 1.000000
|
|
P 1
|
|
1 1.118965 1.000000
|
|
D 1
|
|
1 0.095734 1.000000
|
|
D 1
|
|
1 0.274572 1.000000
|
|
F 1
|
|
1 0.148519 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'At','ASTATINE
|
|
S 9
|
|
1 0.100143 0.225290
|
|
2 0.199361 0.601541
|
|
3 0.396881 0.515609
|
|
4 0.790095 -0.010167
|
|
5 1.572891 -0.996102
|
|
6 3.131250 0.588717
|
|
7 6.233573 -0.152415
|
|
8 12.409558 0.028000
|
|
9 24.704472 -0.003759
|
|
S 1
|
|
1 0.126317 1.000000
|
|
S 1
|
|
1 0.348625 1.000000
|
|
P 9
|
|
1 0.053678 0.126224
|
|
2 0.104254 0.308300
|
|
3 0.202485 0.458455
|
|
4 0.393270 0.283998
|
|
5 0.763818 0.007241
|
|
6 1.483503 -0.319237
|
|
7 2.881292 0.136193
|
|
8 5.596107 -0.024849
|
|
9 10.868879 0.002680
|
|
P 1
|
|
1 0.505772 1.000000
|
|
P 1
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|
1 0.098494 1.000000
|
|
D 1
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|
1 0.251072 1.000000
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D 1
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|
1 0.812390 1.000000
|
|
F 1
|
|
1 0.303469 1.000000
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');
|
|
INSERT INTO "data_tab" VALUES(3,'N','NITROGEN
|
|
S 9
|
|
1 0.098869 0.067266
|
|
2 0.211443 0.334290
|
|
3 0.452197 0.454257
|
|
4 0.967080 0.267861
|
|
5 2.068221 0.000248
|
|
6 4.423150 -0.132606
|
|
7 9.459462 0.014437
|
|
8 20.230246 0.000359
|
|
9 43.264919 -0.000094
|
|
S 1
|
|
1 1.202183 1.000000
|
|
S 1
|
|
1 0.163243 1.000000
|
|
P 9
|
|
1 0.073234 0.035758
|
|
2 0.145867 0.153945
|
|
3 0.290535 0.277656
|
|
4 0.578683 0.297676
|
|
5 1.152612 0.234403
|
|
6 2.295756 0.140321
|
|
7 4.572652 0.067219
|
|
8 9.107739 0.031594
|
|
9 18.140657 0.003301
|
|
P 1
|
|
1 0.170104 1.000000
|
|
P 1
|
|
1 0.517547 1.000000
|
|
D 1
|
|
1 0.483567 1.000000
|
|
D 1
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|
1 1.712416 1.000000
|
|
F 1
|
|
1 1.093097 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'In','INDIUM
|
|
S 9
|
|
1 0.048513 0.266560
|
|
2 0.104327 0.595345
|
|
3 0.224354 0.377654
|
|
4 0.482469 -0.036404
|
|
5 1.037542 -0.581005
|
|
6 2.231217 0.270265
|
|
7 4.798193 -0.053715
|
|
8 10.318430 0.008961
|
|
9 22.189605 -0.001283
|
|
S 1
|
|
1 0.061026 1.000000
|
|
S 1
|
|
1 0.254654 1.000000
|
|
P 9
|
|
1 0.024898 0.739358
|
|
2 0.052455 -0.048330
|
|
3 0.110513 0.414377
|
|
4 0.232832 0.046307
|
|
5 0.490534 0.047980
|
|
6 1.033468 -0.124316
|
|
7 2.177331 0.037471
|
|
8 4.587245 -0.006011
|
|
9 9.664500 0.000835
|
|
P 1
|
|
1 0.023836 1.000000
|
|
P 1
|
|
1 0.047183 1.000000
|
|
D 1
|
|
1 0.092239 1.000000
|
|
D 1
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|
1 0.190116 1.000000
|
|
F 1
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|
1 0.255751 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Br','BROMINE
|
|
S 9
|
|
1 0.114626 0.199832
|
|
2 0.253024 0.605806
|
|
3 0.558520 0.486414
|
|
4 1.232866 -0.208964
|
|
5 2.721403 -0.328448
|
|
6 6.007171 0.118471
|
|
7 13.260109 -0.013112
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|
8 29.270100 0.001206
|
|
9 64.610234 -0.000121
|
|
S 1
|
|
1 0.154401 1.000000
|
|
S 1
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|
1 0.660618 1.000000
|
|
P 9
|
|
1 0.067990 0.107992
|
|
2 0.145507 0.331860
|
|
3 0.311403 0.442871
|
|
4 0.666441 0.283256
|
|
5 1.426267 -0.026045
|
|
6 3.052389 -0.111323
|
|
7 6.532494 0.021712
|
|
8 13.980353 -0.001188
|
|
9 29.919703 0.000022
|
|
P 1
|
|
1 0.078655 1.000000
|
|
P 1
|
|
1 0.164043 1.000000
|
|
D 1
|
|
1 0.234980 1.000000
|
|
D 1
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|
1 0.568017 1.000000
|
|
F 1
|
|
1 0.555711 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'F','FLUORINE
|
|
S 9
|
|
1 0.172723 0.070240
|
|
2 0.364875 0.311088
|
|
3 0.770795 0.444675
|
|
4 1.628295 0.287011
|
|
5 3.439757 0.018759
|
|
6 7.266451 -0.128608
|
|
7 15.350300 0.009104
|
|
8 32.427348 0.000810
|
|
9 68.502433 -0.000133
|
|
S 1
|
|
1 2.289795 1.000000
|
|
S 1
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|
1 0.327712 1.000000
|
|
P 9
|
|
1 0.101001 0.035321
|
|
2 0.204414 0.136924
|
|
3 0.413707 0.249353
|
|
4 0.837289 0.286620
|
|
5 1.694565 0.254541
|
|
6 3.429580 0.169572
|
|
7 6.941026 0.088542
|
|
8 14.047737 0.039843
|
|
9 28.430799 0.003378
|
|
P 1
|
|
1 0.243660 1.000000
|
|
P 1
|
|
1 0.804181 1.000000
|
|
D 1
|
|
1 0.900763 1.000000
|
|
D 1
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|
1 3.297425 1.000000
|
|
F 1
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|
1 1.859274 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Cl','CHLORINE
|
|
S 9
|
|
1 0.119944 0.148917
|
|
2 0.257348 0.503616
|
|
3 0.552157 0.523995
|
|
4 1.184691 0.013612
|
|
5 2.541836 -0.328846
|
|
6 5.453681 0.056309
|
|
7 11.701243 -0.001301
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|
8 25.105812 -0.000294
|
|
9 53.866226 0.000076
|
|
S 1
|
|
1 0.185613 1.000000
|
|
S 1
|
|
1 0.991560 1.000000
|
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P 9
|
|
1 0.074374 0.084925
|
|
2 0.155084 0.270658
|
|
3 0.323378 0.396022
|
|
4 0.674303 0.324325
|
|
5 1.406043 0.100661
|
|
6 2.931855 -0.069802
|
|
7 6.113450 -0.000951
|
|
8 12.747651 0.001501
|
|
9 26.581165 -0.000249
|
|
P 1
|
|
1 0.112268 1.000000
|
|
P 1
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|
1 0.309583 1.000000
|
|
D 1
|
|
1 0.352357 1.000000
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|
D 1
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|
1 1.128796 1.000000
|
|
F 1
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|
1 0.731999 1.000000
|
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');
|
|
INSERT INTO "data_tab" VALUES(3,'C','CARBON
|
|
S 9
|
|
1 0.051344 0.013991
|
|
2 0.102619 0.169852
|
|
3 0.205100 0.397529
|
|
4 0.409924 0.380369
|
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5 0.819297 0.180113
|
|
6 1.637494 -0.033512
|
|
7 3.272791 -0.121499
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8 6.541187 0.015176
|
|
9 13.073594 -0.000705
|
|
S 1
|
|
1 0.921552 1.000000
|
|
S 1
|
|
1 0.132800 1.000000
|
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P 9
|
|
1 0.029281 0.001787
|
|
2 0.058547 0.050426
|
|
3 0.117063 0.191634
|
|
4 0.234064 0.302667
|
|
5 0.468003 0.289868
|
|
6 0.935757 0.210979
|
|
7 1.871016 0.112024
|
|
8 3.741035 0.054425
|
|
9 7.480076 0.021931
|
|
P 1
|
|
1 0.126772 1.000000
|
|
P 1
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|
1 0.376742 1.000000
|
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D 1
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|
1 0.329486 1.000000
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D 1
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1 1.141611 1.000000
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F 1
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|
1 0.773485 1.000000
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');
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|
INSERT INTO "data_tab" VALUES(3,'Tl','THALLIUM
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|
S 9
|
|
1 0.062145 0.342000
|
|
2 0.123848 0.545081
|
|
3 0.246813 0.349532
|
|
4 0.491866 0.191962
|
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5 0.980226 -1.133349
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6 1.953465 0.667322
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7 3.893007 -0.183402
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8 7.758267 0.036089
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|
9 15.461238 -0.005048
|
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S 1
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|
1 0.068675 1.000000
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S 1
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1 0.224321 1.000000
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P 9
|
|
1 0.026802 0.849514
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|
2 0.054580 -0.193930
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|
3 0.111148 0.480000
|
|
4 0.226344 -0.014563
|
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5 0.460933 0.099645
|
|
6 0.938656 -0.202294
|
|
7 1.911505 0.080577
|
|
8 3.892639 -0.016631
|
|
9 7.927075 0.002321
|
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P 1
|
|
1 0.028046 1.000000
|
|
P 1
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|
1 0.141424 1.000000
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D 1
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|
1 0.149051 1.000000
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D 1
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1 0.594749 1.000000
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F 1
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|
1 0.231618 1.000000
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');
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|
INSERT INTO "data_tab" VALUES(3,'Sb','ANTIMONY
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|
S 9
|
|
1 0.069280 0.217459
|
|
2 0.143940 0.599932
|
|
3 0.299056 0.459407
|
|
4 0.621332 -0.042472
|
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5 1.290905 -0.650362
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6 2.682040 0.298333
|
|
7 5.572320 -0.056893
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8 11.577290 0.009102
|
|
9 24.053472 -0.001255
|
|
S 1
|
|
1 0.095057 1.000000
|
|
S 1
|
|
1 0.381961 1.000000
|
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P 9
|
|
1 0.040092 0.081712
|
|
2 0.080679 0.322605
|
|
3 0.162356 0.464722
|
|
4 0.326720 0.277088
|
|
5 0.657481 0.009090
|
|
6 1.323093 -0.194825
|
|
7 2.662550 0.054392
|
|
8 5.358030 -0.006455
|
|
9 10.782327 0.000629
|
|
P 1
|
|
1 0.444761 1.000000
|
|
P 1
|
|
1 0.083227 1.000000
|
|
D 1
|
|
1 0.132431 1.000000
|
|
D 1
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|
1 0.277357 1.000000
|
|
F 1
|
|
1 0.335242 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'O','OXYGEN
|
|
S 9
|
|
1 0.125346 0.055741
|
|
2 0.268022 0.304848
|
|
3 0.573098 0.453752
|
|
4 1.225429 0.295926
|
|
5 2.620277 0.019567
|
|
6 5.602818 -0.128627
|
|
7 11.980245 0.012024
|
|
8 25.616801 0.000407
|
|
9 54.775216 -0.000076
|
|
S 1
|
|
1 1.686633 1.000000
|
|
S 1
|
|
1 0.237997 1.000000
|
|
P 9
|
|
1 0.083598 0.044958
|
|
2 0.167017 0.150175
|
|
3 0.333673 0.255999
|
|
4 0.666627 0.281879
|
|
5 1.331816 0.242835
|
|
6 2.660761 0.161134
|
|
7 5.315785 0.082308
|
|
8 10.620108 0.039899
|
|
9 21.217318 0.004679
|
|
P 1
|
|
1 0.184696 1.000000
|
|
P 1
|
|
1 0.600621 1.000000
|
|
D 1
|
|
1 0.669340 1.000000
|
|
D 1
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|
1 2.404278 1.000000
|
|
F 1
|
|
1 1.423104 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Kr','KRYPTON
|
|
S 9
|
|
1 0.129911 0.183453
|
|
2 0.282220 0.596016
|
|
3 0.613098 0.506410
|
|
4 1.331901 -0.150926
|
|
5 2.893437 -0.423611
|
|
6 6.285735 0.162644
|
|
7 13.655203 -0.023284
|
|
8 29.664719 0.003157
|
|
9 64.443973 -0.000422
|
|
S 1
|
|
1 0.179349 1.000000
|
|
S 1
|
|
1 0.755436 1.000000
|
|
P 9
|
|
1 0.079314 0.096705
|
|
2 0.167216 0.312567
|
|
3 0.352539 0.448237
|
|
4 0.743252 0.298640
|
|
5 1.566988 -0.003641
|
|
6 3.303659 -0.138798
|
|
7 6.965055 0.029989
|
|
8 14.684325 -0.002578
|
|
9 30.958748 0.000205
|
|
P 1
|
|
1 0.094685 1.000000
|
|
P 1
|
|
1 0.189991 1.000000
|
|
D 1
|
|
1 0.279731 1.000000
|
|
D 1
|
|
1 0.675347 1.000000
|
|
F 1
|
|
1 0.685639 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'H','HYDROGEN
|
|
S 9
|
|
1 0.013000 0.000706
|
|
2 0.029900 -0.002119
|
|
3 0.068770 0.057693
|
|
4 0.158170 0.230695
|
|
5 0.363792 0.277612
|
|
6 0.836721 0.169833
|
|
7 1.924458 0.097443
|
|
8 4.426254 0.029966
|
|
9 10.180385 -0.000452
|
|
S 1
|
|
1 0.170654 1.000000
|
|
P 9
|
|
1 0.003000 0.001242
|
|
2 0.007800 -0.000913
|
|
3 0.020281 -0.000054
|
|
4 0.052730 -0.000238
|
|
5 0.137097 -0.011530
|
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6 0.356451 -0.018235
|
|
7 0.926774 -0.013929
|
|
8 2.409612 -0.009395
|
|
9 6.264991 -0.000347
|
|
P 1
|
|
1 0.495357 1.000000
|
|
D 1
|
|
1 0.955745 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'P','PHOSPHORUS
|
|
S 9
|
|
1 0.074718 0.140225
|
|
2 0.160834 0.506746
|
|
3 0.346202 0.499893
|
|
4 0.745215 0.037301
|
|
5 1.604109 -0.284591
|
|
6 3.452917 0.024766
|
|
7 7.432561 0.001798
|
|
8 15.998924 -0.000314
|
|
9 34.438408 0.000088
|
|
S 1
|
|
1 0.115288 1.000000
|
|
S 1
|
|
1 0.646066 1.000000
|
|
P 9
|
|
1 0.050242 0.072095
|
|
2 0.102391 0.278735
|
|
3 0.208669 0.411034
|
|
4 0.425256 0.304724
|
|
5 0.866651 0.091727
|
|
6 1.766191 -0.057060
|
|
7 3.599410 -0.005103
|
|
8 7.335418 0.000328
|
|
9 14.949217 -0.000046
|
|
P 1
|
|
1 0.076568 1.000000
|
|
P 1
|
|
1 0.200301 1.000000
|
|
D 1
|
|
1 0.234543 1.000000
|
|
D 1
|
|
1 0.753299 1.000000
|
|
F 1
|
|
1 0.468762 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Xe','XENON
|
|
S 9
|
|
1 0.102640 0.191464
|
|
2 0.213839 0.622770
|
|
3 0.445507 0.534309
|
|
4 0.928158 -0.198001
|
|
5 1.933703 -0.566409
|
|
6 4.028632 0.286498
|
|
7 8.393159 -0.056363
|
|
8 17.486112 0.008649
|
|
9 36.430159 -0.001133
|
|
S 1
|
|
1 0.141271 1.000000
|
|
S 1
|
|
1 0.525354 1.000000
|
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P 9
|
|
1 0.064650 0.098971
|
|
2 0.128837 0.311502
|
|
3 0.256753 0.460882
|
|
4 0.511669 0.309078
|
|
5 1.019678 -0.040260
|
|
6 2.032062 -0.202851
|
|
7 4.049587 0.067000
|
|
8 8.070204 -0.008468
|
|
9 16.082675 0.000710
|
|
P 1
|
|
1 0.129211 1.000000
|
|
P 1
|
|
1 0.655418 1.000000
|
|
D 1
|
|
1 0.226214 1.000000
|
|
D 1
|
|
1 0.397375 1.000000
|
|
F 1
|
|
1 0.496836 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'I','IODINE
|
|
S 9
|
|
1 0.093293 0.205902
|
|
2 0.193211 0.623144
|
|
3 0.400142 0.491788
|
|
4 0.828698 -0.113418
|
|
5 1.716243 -0.678442
|
|
6 3.554356 0.356660
|
|
7 7.361107 -0.078676
|
|
8 15.244927 0.013475
|
|
9 31.572396 -0.001859
|
|
S 1
|
|
1 0.130955 1.000000
|
|
S 1
|
|
1 0.352610 1.000000
|
|
P 9
|
|
1 0.056487 0.112792
|
|
2 0.113038 0.317009
|
|
3 0.226204 0.456514
|
|
4 0.452663 0.284746
|
|
5 0.905837 -0.012076
|
|
6 1.812697 -0.230182
|
|
7 3.627439 0.082214
|
|
8 7.258973 -0.012492
|
|
9 14.526139 0.001285
|
|
P 1
|
|
1 0.107932 1.000000
|
|
P 1
|
|
1 0.587427 1.000000
|
|
D 1
|
|
1 0.189832 1.000000
|
|
D 1
|
|
1 0.346633 1.000000
|
|
F 1
|
|
1 0.430486 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Rn','RADON
|
|
S 9
|
|
1 0.107979 0.206817
|
|
2 0.216651 0.608890
|
|
3 0.434692 0.544015
|
|
4 0.872173 -0.082252
|
|
5 1.749941 -0.878709
|
|
6 3.511108 0.506465
|
|
7 7.044740 -0.124315
|
|
8 14.134673 0.021988
|
|
9 28.360021 -0.002930
|
|
S 1
|
|
1 0.139908 1.000000
|
|
S 1
|
|
1 0.407257 1.000000
|
|
P 9
|
|
1 0.061896 0.115991
|
|
2 0.119480 0.305963
|
|
3 0.230636 0.465939
|
|
4 0.445207 0.298902
|
|
5 0.859401 -0.018422
|
|
6 1.658936 -0.304231
|
|
7 3.202311 0.129646
|
|
8 6.181551 -0.022935
|
|
9 11.932499 0.002383
|
|
P 1
|
|
1 0.571486 1.000000
|
|
P 1
|
|
1 0.116353 1.000000
|
|
D 1
|
|
1 0.282444 1.000000
|
|
D 1
|
|
1 0.826899 1.000000
|
|
F 1
|
|
1 0.343560 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Bi','BISMUTH
|
|
S 9
|
|
1 0.082248 0.282386
|
|
2 0.164490 0.593494
|
|
3 0.328968 0.424216
|
|
4 0.657912 0.038472
|
|
5 1.315777 -0.999227
|
|
6 2.631462 0.598472
|
|
7 5.262739 -0.160394
|
|
8 10.525107 0.030465
|
|
9 21.049473 -0.004168
|
|
S 1
|
|
1 0.106821 1.000000
|
|
S 1
|
|
1 0.302685 1.000000
|
|
P 9
|
|
1 0.044793 0.143664
|
|
2 0.087289 0.347153
|
|
3 0.170104 0.460130
|
|
4 0.331490 0.210922
|
|
5 0.645988 0.005175
|
|
6 1.258866 -0.293261
|
|
7 2.453207 0.131047
|
|
8 4.780671 -0.025394
|
|
9 9.316301 0.002893
|
|
P 1
|
|
1 0.418167 1.000000
|
|
P 1
|
|
1 0.080749 1.000000
|
|
D 1
|
|
1 0.202607 1.000000
|
|
D 1
|
|
1 0.774412 1.000000
|
|
F 1
|
|
1 0.256449 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Si','SILICON
|
|
S 9
|
|
1 0.059887 0.167492
|
|
2 0.130108 0.532550
|
|
3 0.282668 0.464290
|
|
4 0.614115 -0.002322
|
|
5 1.334205 -0.268234
|
|
6 2.898645 0.031921
|
|
7 6.297493 -0.000106
|
|
8 13.681707 -0.000145
|
|
9 29.724387 0.000067
|
|
S 1
|
|
1 0.090113 1.000000
|
|
S 1
|
|
1 0.507467 1.000000
|
|
P 9
|
|
1 0.036525 0.078761
|
|
2 0.076137 0.308331
|
|
3 0.158712 0.417773
|
|
4 0.330843 0.281676
|
|
5 0.689658 0.069876
|
|
6 1.437625 -0.056306
|
|
7 2.996797 0.000744
|
|
8 6.246966 -0.000259
|
|
9 13.022097 -0.000022
|
|
P 1
|
|
1 0.056148 1.000000
|
|
P 1
|
|
1 0.146758 1.000000
|
|
D 1
|
|
1 0.170395 1.000000
|
|
D 1
|
|
1 0.539756 1.000000
|
|
F 1
|
|
1 0.352999 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Ar','ARGON
|
|
S 9
|
|
1 0.147347 0.155473
|
|
2 0.312164 0.494617
|
|
3 0.661339 0.526705
|
|
4 1.401090 0.021986
|
|
5 2.968301 -0.338533
|
|
6 6.288539 0.056023
|
|
7 13.322677 -0.000115
|
|
8 28.224956 -0.000595
|
|
9 59.796402 0.000127
|
|
S 1
|
|
1 0.228740 1.000000
|
|
S 1
|
|
1 1.191630 1.000000
|
|
P 9
|
|
1 0.090580 0.079101
|
|
2 0.188085 0.260718
|
|
3 0.390548 0.395065
|
|
4 0.810953 0.334954
|
|
5 1.683902 0.107462
|
|
6 3.496535 -0.073657
|
|
7 7.260371 -0.001407
|
|
8 15.075781 0.001710
|
|
9 31.304069 -0.000275
|
|
P 1
|
|
1 0.138338 1.000000
|
|
P 1
|
|
1 0.380189 1.000000
|
|
D 1
|
|
1 0.425779 1.000000
|
|
D 1
|
|
1 1.370859 1.000000
|
|
F 1
|
|
1 0.929931 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Te','TELLURIUM
|
|
S 9
|
|
1 0.075142 0.172506
|
|
2 0.157584 0.588177
|
|
3 0.330475 0.542659
|
|
4 0.693051 -0.103930
|
|
5 1.453424 -0.570963
|
|
6 3.048032 0.239627
|
|
7 6.392144 -0.037900
|
|
8 13.405211 0.005057
|
|
9 28.112581 -0.000643
|
|
S 1
|
|
1 0.104759 1.000000
|
|
S 1
|
|
1 0.409341 1.000000
|
|
P 9
|
|
1 0.044821 0.059581
|
|
2 0.089826 0.289200
|
|
3 0.180021 0.467423
|
|
4 0.360780 0.331776
|
|
5 0.723040 0.005406
|
|
6 1.449048 -0.191721
|
|
7 2.904042 0.045538
|
|
8 5.820001 -0.003600
|
|
9 11.663885 0.000205
|
|
P 1
|
|
1 0.083068 1.000000
|
|
P 1
|
|
1 0.468540 1.000000
|
|
D 1
|
|
1 0.156856 1.000000
|
|
D 1
|
|
1 0.310218 1.000000
|
|
F 1
|
|
1 0.355218 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Pb','LEAD
|
|
S 9
|
|
1 0.073981 0.324264
|
|
2 0.147087 0.571155
|
|
3 0.292431 0.374051
|
|
4 0.581400 0.124749
|
|
5 1.155914 -1.112721
|
|
6 2.298139 0.681231
|
|
7 4.569061 -0.191716
|
|
8 9.084013 0.037806
|
|
9 18.060446 -0.005225
|
|
S 1
|
|
1 0.093738 1.000000
|
|
S 1
|
|
1 0.216294 1.000000
|
|
P 9
|
|
1 0.036515 0.171402
|
|
2 0.072248 0.355473
|
|
3 0.142946 0.438265
|
|
4 0.282828 0.182315
|
|
5 0.559594 0.038526
|
|
6 1.107191 -0.295227
|
|
7 2.190647 0.129708
|
|
8 4.334333 -0.025877
|
|
9 8.575748 0.003106
|
|
P 1
|
|
1 0.364049 1.000000
|
|
P 1
|
|
1 0.064386 1.000000
|
|
D 1
|
|
1 0.172323 1.000000
|
|
D 1
|
|
1 0.607293 1.000000
|
|
F 1
|
|
1 0.238404 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Na','SODIUM
|
|
S 9
|
|
1 0.013061 0.200118
|
|
2 0.030041 0.467652
|
|
3 0.069092 0.227738
|
|
4 0.158908 -0.061581
|
|
5 0.365481 -0.137533
|
|
6 0.840589 0.003323
|
|
7 1.933315 0.003741
|
|
8 4.446533 -0.001117
|
|
9 10.226816 0.000244
|
|
S 1
|
|
1 0.067854 1.000000
|
|
S 1
|
|
1 0.550451 1.000000
|
|
P 9
|
|
1 0.002593 -0.002840
|
|
2 0.006741 0.005340
|
|
3 0.017525 -0.025936
|
|
4 0.045563 -0.053466
|
|
5 0.118461 -0.053691
|
|
6 0.307987 0.014439
|
|
7 0.800738 0.006199
|
|
8 2.081847 -0.001026
|
|
9 5.412617 0.000168
|
|
P 1
|
|
1 0.089406 1.000000
|
|
P 1
|
|
1 0.619273 1.000000
|
|
D 1
|
|
1 0.086920 1.000000
|
|
D 1
|
|
1 0.693014 1.000000
|
|
F 1
|
|
1 0.132402 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Be','BERYLLIUM
|
|
S 9
|
|
1 0.030068 0.025105
|
|
2 0.054002 0.178890
|
|
3 0.096986 0.263939
|
|
4 0.174186 0.435946
|
|
5 0.312836 -0.008188
|
|
6 0.561850 0.049509
|
|
7 9077 -0.114576
|
|
8 1.812290 -0.067207
|
|
9 3.254852 0.017250
|
|
S 1
|
|
1 0.060913 1.000000
|
|
S 1
|
|
1 0.357735 1.000000
|
|
P 9
|
|
1 0.015064 0.735052
|
|
2 0.028584 -0.476214
|
|
3 0.054236 0.564806
|
|
4 0.102911 -0.108575
|
|
5 0.195269 0.233862
|
|
6 0.370513 -0.009003
|
|
7 0.703030 0.067510
|
|
8 1.333967 -0.002868
|
|
9 2.531139 0.017869
|
|
P 1
|
|
1 0.728274 1.000000
|
|
P 1
|
|
1 0.165173 1.000000
|
|
D 1
|
|
1 0.113241 1.000000
|
|
D 1
|
|
1 0.305198 1.000000
|
|
F 1
|
|
1 0.272841 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'Se','SELENIUM
|
|
S 9
|
|
1 0.096883 0.200965
|
|
2 0.217674 0.615093
|
|
3 0.489067 0.462636
|
|
4 1.098828 -0.204179
|
|
5 2.468828 -0.307584
|
|
6 5.546920 0.109895
|
|
7 12.462726 -0.012288
|
|
8 28.001040 0.001205
|
|
9 62.912258 -0.000132
|
|
S 1
|
|
1 0.130387 1.000000
|
|
S 1
|
|
1 0.584755 1.000000
|
|
P 9
|
|
1 0.056147 0.073504
|
|
2 0.122259 0.334692
|
|
3 0.266220 0.473323
|
|
4 0.579694 0.276571
|
|
5 1.262286 -0.032356
|
|
6 2.748631 -0.103709
|
|
7 5.985152 0.020181
|
|
8 13.032685 -0.001095
|
|
9 28.378708 0.000019
|
|
P 1
|
|
1 0.069683 1.000000
|
|
P 1
|
|
1 0.141231 1.000000
|
|
D 1
|
|
1 0.195235 1.000000
|
|
D 1
|
|
1 0.471051 1.000000
|
|
F 1
|
|
1 0.466246 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'S','SULFUR
|
|
S 9
|
|
1 0.095120 0.140074
|
|
2 0.202385 0.490942
|
|
3 0.430611 0.515297
|
|
4 0.916203 0.050320
|
|
5 1.949388 -0.298908
|
|
6 4.147674 0.019827
|
|
7 8.824926 0.007266
|
|
8 18.776623 -0.001602
|
|
9 39.950656 0.000271
|
|
S 1
|
|
1 0.146642 1.000000
|
|
S 1
|
|
1 0.792025 1.000000
|
|
P 9
|
|
1 0.057087 0.081938
|
|
2 0.115901 0.251826
|
|
3 0.235305 0.376344
|
|
4 0.477723 0.320902
|
|
5 0.969889 0.143779
|
|
6 1.969099 -0.045543
|
|
7 3.997726 -0.017191
|
|
8 8.116307 0.002580
|
|
9 16.477979 -0.000222
|
|
P 1
|
|
1 0.088694 1.000000
|
|
P 1
|
|
1 0.247967 1.000000
|
|
D 1
|
|
1 0.292889 1.000000
|
|
D 1
|
|
1 0.950659 1.000000
|
|
F 1
|
|
1 0.573218 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(3,'He','HELIUM
|
|
S 9
|
|
1 0.077786 0.012425
|
|
2 0.161528 0.128251
|
|
3 0.335425 0.282221
|
|
4 0.696535 0.292427
|
|
5 1.446408 0.215025
|
|
6 3.003576 0.125450
|
|
7 6.237154 0.064912
|
|
8 12.951926 0.038892
|
|
9 26.895662 0.002531
|
|
S 1
|
|
1 0.667868 1.000000
|
|
S 1
|
|
1 0.224485 1.000000
|
|
P 8
|
|
1 0.228528 -0.000116
|
|
2 0.422019 2.116950
|
|
3 0.779333 -2.182954
|
|
4 1.439180 1.545850
|
|
5 2.657706 -0.879477
|
|
6 4.907934 0.469710
|
|
7 9.063386 -0.224631
|
|
8 16.737180 0.098422
|
|
P 1
|
|
1 1.492028 1.000000
|
|
D 1
|
|
1 1.913792 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Li','LITHIUM
|
|
S 9
|
|
1 0.010125 0.007841
|
|
2 0.023437 0.258118
|
|
3 0.054251 0.423307
|
|
4 0.125581 0.167825
|
|
5 0.290697 -0.068332
|
|
6 0.672909 -0.119269
|
|
7 1.557659 0.007736
|
|
8 3.605689 0.003630
|
|
9 8.346494 -0.000646
|
|
S 1
|
|
1 0.024834 1.000000
|
|
S 1
|
|
1 0.109770 1.000000
|
|
S 1
|
|
1 0.519693 1.000000
|
|
P 9
|
|
1 0.018300 -0.005906
|
|
2 0.031699 -0.031422
|
|
3 0.054908 -0.043628
|
|
4 0.095111 -0.016781
|
|
5 0.164751 -0.078594
|
|
6 0.285379 0.015562
|
|
7 0.494330 -0.030830
|
|
8 0.856273 0.006185
|
|
9 1.483225 -0.008621
|
|
P 1
|
|
1 0.070662 1.000000
|
|
P 1
|
|
1 0.115823 1.000000
|
|
P 1
|
|
1 0.207505 1.000000
|
|
D 1
|
|
1 0.029817 1.000000
|
|
D 1
|
|
1 0.089353 1.000000
|
|
D 1
|
|
1 0.214990 1.000000
|
|
F 1
|
|
1 0.099930 1.000000
|
|
F 1
|
|
1 0.240323 1.000000
|
|
G 1
|
|
1 0.199570 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ne','NEON
|
|
S 9
|
|
1 0.205835 0.057514
|
|
2 0.391384 0.215776
|
|
3 0.744196 0.374799
|
|
4 1.415048 0.326313
|
|
5 2.690638 0.166383
|
|
6 5.116103 -0.039149
|
|
7 9.727994 -0.085909
|
|
8 18.497256 0.006816
|
|
9 35.171534 0.000206
|
|
S 1
|
|
1 0.399186 1.000000
|
|
S 1
|
|
1 1.658402 1.000000
|
|
S 1
|
|
1 2.261159 1.000000
|
|
P 9
|
|
1 0.121772 0.029943
|
|
2 0.238248 0.114200
|
|
3 0.466136 0.219618
|
|
4 0.912002 0.268864
|
|
5 1.784344 0.256932
|
|
6 3.491095 0.191378
|
|
7 6.830378 0.112176
|
|
8 13.363732 0.063317
|
|
9 26.146332 0.008057
|
|
P 1
|
|
1 0.245215 1.000000
|
|
P 1
|
|
1 0.757342 1.000000
|
|
P 1
|
|
1 1.938376 1.000000
|
|
D 1
|
|
1 0.738131 1.000000
|
|
D 1
|
|
1 2.188751 1.000000
|
|
D 1
|
|
1 6.170224 1.000000
|
|
F 1
|
|
1 1.589986 1.000000
|
|
F 1
|
|
1 4.849402 1.000000
|
|
G 1
|
|
1 3.228793 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'B','BORON
|
|
S 9
|
|
1 0.040569 0.032031
|
|
2 0.081044 0.243317
|
|
3 0.161898 0.434636
|
|
4 0.323418 0.329581
|
|
5 0.646080 0.111875
|
|
6 1.290648 -0.078699
|
|
7 2.578276 -0.098781
|
|
8 5.150520 0.016164
|
|
9 10.288990 -0.000016
|
|
S 1
|
|
1 0.082968 1.000000
|
|
S 1
|
|
1 0.305133 1.000000
|
|
S 1
|
|
1 0.422217 1.000000
|
|
P 9
|
|
1 0.029207 0.019909
|
|
2 0.058408 0.141775
|
|
3 0.116803 0.294463
|
|
4 0.233582 0.309028
|
|
5 0.467115 0.236378
|
|
6 0.934132 0.131317
|
|
7 1.868068 0.066454
|
|
8 3.735743 0.021248
|
|
9 7.470701 0.002837
|
|
P 1
|
|
1 0.066445 1.000000
|
|
P 1
|
|
1 0.196614 1.000000
|
|
P 1
|
|
1 0.447031 1.000000
|
|
D 1
|
|
1 0.149100 1.000000
|
|
D 1
|
|
1 0.410733 1.000000
|
|
D 1
|
|
1 1.142614 1.000000
|
|
F 1
|
|
1 0.315902 1.000000
|
|
F 1
|
|
1 0.870011 1.000000
|
|
G 1
|
|
1 0.710746 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Al','ALUMINUM
|
|
S 9
|
|
1 0.045518 0.206193
|
|
2 0.100308 0.559887
|
|
3 0.221051 0.407852
|
|
4 0.487132 -0.041098
|
|
5 1.073500 -0.238652
|
|
6 2.365686 0.038132
|
|
7 5.213294 -0.003935
|
|
8 11.488606 0.000470
|
|
9 25.317597 -0.000014
|
|
S 1
|
|
1 0.058688 1.000000
|
|
S 1
|
|
1 0.150215 1.000000
|
|
S 1
|
|
1 0.324193 1.000000
|
|
P 9
|
|
1 0.014848 0.009932
|
|
2 0.030967 0.160212
|
|
3 0.064586 0.389171
|
|
4 0.134700 0.373235
|
|
5 0.280932 0.195800
|
|
6 0.585913 0.022947
|
|
7 1.221985 -0.053293
|
|
8 2.548578 0.004846
|
|
9 5.315330 -0.000726
|
|
P 1
|
|
1 0.034866 1.000000
|
|
P 1
|
|
1 0.403929 1.000000
|
|
P 1
|
|
1 0.084117 1.000000
|
|
D 1
|
|
1 0.092392 1.000000
|
|
D 1
|
|
1 0.245212 1.000000
|
|
D 1
|
|
1 0.726318 1.000000
|
|
F 1
|
|
1 0.160909 1.000000
|
|
F 1
|
|
1 0.409285 1.000000
|
|
G 1
|
|
1 0.352027 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Mg','MAGNESIUM
|
|
S 9
|
|
1 0.030975 0.165290
|
|
2 0.062959 0.506272
|
|
3 0.127970 0.333197
|
|
4 0.260111 0.057482
|
|
5 0.528700 -0.137614
|
|
6 1.074630 -0.135378
|
|
7 2.184285 0.048310
|
|
8 4.439759 -0.005312
|
|
9 9.024217 0.000465
|
|
S 1
|
|
1 0.023378 1.000000
|
|
S 1
|
|
1 0.188141 1.000000
|
|
S 1
|
|
1 0.616205 1.000000
|
|
P 9
|
|
1 0.047055 1.502038
|
|
2 0.083253 -1.433944
|
|
3 0.147298 1.318987
|
|
4 0.260611 -0.741124
|
|
5 0.461094 0.436300
|
|
6 0.815803 -0.243798
|
|
7 1.443383 0.086774
|
|
8 2.553745 -0.028677
|
|
9 4.518286 0.006085
|
|
P 1
|
|
1 0.089167 1.000000
|
|
P 1
|
|
1 0.209210 1.000000
|
|
P 1
|
|
1 0.846859 1.000000
|
|
D 1
|
|
1 0.095526 1.000000
|
|
D 1
|
|
1 0.734089 1.000000
|
|
D 1
|
|
1 0.233222 1.000000
|
|
F 1
|
|
1 0.127025 1.000000
|
|
F 1
|
|
1 0.304907 1.000000
|
|
G 1
|
|
1 0.192272 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'N','NITROGEN
|
|
S 9
|
|
1 0.098869 0.067266
|
|
2 0.211443 0.334290
|
|
3 0.452197 0.454257
|
|
4 0.967080 0.267861
|
|
5 2.068221 0.000248
|
|
6 4.423150 -0.132606
|
|
7 9.459462 0.014437
|
|
8 20.230246 0.000359
|
|
9 43.264919 -0.000094
|
|
S 1
|
|
1 0.135764 1.000000
|
|
S 1
|
|
1 0.310826 1.000000
|
|
S 1
|
|
1 1.625001 1.000000
|
|
P 9
|
|
1 0.073234 0.035758
|
|
2 0.145867 0.153945
|
|
3 0.290535 0.277656
|
|
4 0.578683 0.297676
|
|
5 1.152612 0.234403
|
|
6 2.295756 0.140321
|
|
7 4.572652 0.067219
|
|
8 9.107739 0.031594
|
|
9 18.140657 0.003301
|
|
P 1
|
|
1 0.140736 1.000000
|
|
P 1
|
|
1 0.413103 1.000000
|
|
P 1
|
|
1 1.020750 1.000000
|
|
D 1
|
|
1 0.346233 1.000000
|
|
D 1
|
|
1 1.009895 1.000000
|
|
D 1
|
|
1 3.028459 1.000000
|
|
F 1
|
|
1 0.691129 1.000000
|
|
F 1
|
|
1 2.024747 1.000000
|
|
G 1
|
|
1 1.357512 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'F','FLUORINE
|
|
S 9
|
|
1 0.172723 0.070240
|
|
2 0.364875 0.311088
|
|
3 0.770795 0.444675
|
|
4 1.628295 0.287011
|
|
5 3.439757 0.018759
|
|
6 7.266451 -0.128608
|
|
7 15.350300 0.009104
|
|
8 32.427348 0.000810
|
|
9 68.502433 -0.000133
|
|
S 1
|
|
1 0.294345 1.000000
|
|
S 1
|
|
1 1.048013 1.000000
|
|
S 1
|
|
1 1.705653 1.000000
|
|
P 9
|
|
1 0.101001 0.035321
|
|
2 0.204414 0.136924
|
|
3 0.413707 0.249353
|
|
4 0.837289 0.286620
|
|
5 1.694565 0.254541
|
|
6 3.429580 0.169572
|
|
7 6.941026 0.088542
|
|
8 14.047737 0.039843
|
|
9 28.430799 0.003378
|
|
P 1
|
|
1 0.205806 1.000000
|
|
P 1
|
|
1 0.647240 1.000000
|
|
P 1
|
|
1 1.650688 1.000000
|
|
D 1
|
|
1 0.587354 1.000000
|
|
D 1
|
|
1 1.724392 1.000000
|
|
D 1
|
|
1 4.998085 1.000000
|
|
F 1
|
|
1 1.178147 1.000000
|
|
F 1
|
|
1 3.694285 1.000000
|
|
G 1
|
|
1 2.406583 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Cl','CHLORINE
|
|
S 9
|
|
1 0.119944 0.148917
|
|
2 0.257348 0.503616
|
|
3 0.552157 0.523995
|
|
4 1.184691 0.013612
|
|
5 2.541836 -0.328846
|
|
6 5.453681 0.056309
|
|
7 11.701243 -0.001301
|
|
8 25.105812 -0.000294
|
|
9 53.866226 0.000076
|
|
S 1
|
|
1 0.161594 1.000000
|
|
S 1
|
|
1 0.440111 1.000000
|
|
S 1
|
|
1 0.848928 1.000000
|
|
P 9
|
|
1 0.074374 0.084925
|
|
2 0.155084 0.270658
|
|
3 0.323378 0.396022
|
|
4 0.674303 0.324325
|
|
5 1.406043 0.100661
|
|
6 2.931855 -0.069802
|
|
7 6.113450 -0.000951
|
|
8 12.747651 0.001501
|
|
9 26.581165 -0.000249
|
|
P 1
|
|
1 0.111309 1.000000
|
|
P 1
|
|
1 1.286881 1.000000
|
|
P 1
|
|
1 0.289403 1.000000
|
|
D 1
|
|
1 0.253063 1.000000
|
|
D 1
|
|
1 0.642589 1.000000
|
|
D 1
|
|
1 1.654717 1.000000
|
|
F 1
|
|
1 0.448175 1.000000
|
|
F 1
|
|
1 1.189807 1.000000
|
|
G 1
|
|
1 0.848307 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'C','CARBON
|
|
S 9
|
|
1 0.051344 0.013991
|
|
2 0.102619 0.169852
|
|
3 0.205100 0.397529
|
|
4 0.409924 0.380369
|
|
5 0.819297 0.180113
|
|
6 1.637494 -0.033512
|
|
7 3.272791 -0.121499
|
|
8 6.541187 0.015176
|
|
9 13.073594 -0.000705
|
|
S 1
|
|
1 0.109576 1.000000
|
|
S 1
|
|
1 0.846879 1.000000
|
|
S 1
|
|
1 0.269659 1.000000
|
|
P 9
|
|
1 0.029281 0.001787
|
|
2 0.058547 0.050426
|
|
3 0.117063 0.191634
|
|
4 0.234064 0.302667
|
|
5 0.468003 0.289868
|
|
6 0.935757 0.210979
|
|
7 1.871016 0.112024
|
|
8 3.741035 0.054425
|
|
9 7.480076 0.021931
|
|
P 1
|
|
1 0.105389 1.000000
|
|
P 1
|
|
1 0.313254 1.000000
|
|
P 1
|
|
1 0.804681 1.000000
|
|
D 1
|
|
1 0.240171 1.000000
|
|
D 1
|
|
1 0.684884 1.000000
|
|
D 1
|
|
1 2.013760 1.000000
|
|
F 1
|
|
1 0.457302 1.000000
|
|
F 1
|
|
1 1.324930 1.000000
|
|
G 1
|
|
1 1.034180 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'O','OXYGEN
|
|
S 9
|
|
1 0.125346 0.055741
|
|
2 0.268022 0.304848
|
|
3 0.573098 0.453752
|
|
4 1.225429 0.295926
|
|
5 2.620277 0.019567
|
|
6 5.602818 -0.128627
|
|
7 11.980245 0.012024
|
|
8 25.616801 0.000407
|
|
9 54.775216 -0.000076
|
|
S 1
|
|
1 0.224380 1.000000
|
|
S 1
|
|
1 0.843157 1.000000
|
|
S 1
|
|
1 1.351771 1.000000
|
|
P 9
|
|
1 0.083598 0.044958
|
|
2 0.167017 0.150175
|
|
3 0.333673 0.255999
|
|
4 0.666627 0.281879
|
|
5 1.331816 0.242835
|
|
6 2.660761 0.161134
|
|
7 5.315785 0.082308
|
|
8 10.620108 0.039899
|
|
9 21.217318 0.004679
|
|
P 1
|
|
1 0.148562 1.000000
|
|
P 1
|
|
1 0.452364 1.000000
|
|
P 1
|
|
1 1.106737 1.000000
|
|
D 1
|
|
1 0.455711 1.000000
|
|
D 1
|
|
1 1.344331 1.000000
|
|
D 1
|
|
1 4.008867 1.000000
|
|
F 1
|
|
1 0.876289 1.000000
|
|
F 1
|
|
1 2.763115 1.000000
|
|
G 1
|
|
1 1.759081 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'H','HYDROGEN
|
|
S 9
|
|
1 0.013000 0.000706
|
|
2 0.029900 -0.002119
|
|
3 0.068770 0.057693
|
|
4 0.158170 0.230695
|
|
5 0.363792 0.277612
|
|
6 0.836721 0.169833
|
|
7 1.924458 0.097443
|
|
8 4.426254 0.029966
|
|
9 10.180385 -0.000452
|
|
S 1
|
|
1 0.120599 1.000000
|
|
S 1
|
|
1 0.404783 1.000000
|
|
S 1
|
|
1 0.715129 1.000000
|
|
P 9
|
|
1 0.003000 0.001242
|
|
2 0.007800 -0.000913
|
|
3 0.020281 -0.000054
|
|
4 0.052730 -0.000238
|
|
5 0.137097 -0.011530
|
|
6 0.356451 -0.018235
|
|
7 0.926774 -0.013929
|
|
8 2.409612 -0.009395
|
|
9 6.264991 -0.000347
|
|
P 1
|
|
1 0.774536 1.000000
|
|
P 1
|
|
1 0.263038 1.000000
|
|
D 1
|
|
1 2.315883 1.000000
|
|
D 1
|
|
1 0.636656 1.000000
|
|
F 1
|
|
1 1.130819 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'P','PHOSPHORUS
|
|
S 9
|
|
1 0.074718 0.140225
|
|
2 0.160834 0.506746
|
|
3 0.346202 0.499893
|
|
4 0.745215 0.037301
|
|
5 1.604109 -0.284591
|
|
6 3.452917 0.024766
|
|
7 7.432561 0.001798
|
|
8 15.998924 -0.000314
|
|
9 34.438408 0.000088
|
|
S 1
|
|
1 0.098851 1.000000
|
|
S 1
|
|
1 0.255593 1.000000
|
|
S 1
|
|
1 0.546057 1.000000
|
|
P 9
|
|
1 0.050242 0.072095
|
|
2 0.102391 0.278735
|
|
3 0.208669 0.411034
|
|
4 0.425256 0.304724
|
|
5 0.866651 0.091727
|
|
6 1.766191 -0.057060
|
|
7 3.599410 -0.005103
|
|
8 7.335418 0.000328
|
|
9 14.949217 -0.000046
|
|
P 1
|
|
1 0.074522 1.000000
|
|
P 1
|
|
1 0.764539 1.000000
|
|
P 1
|
|
1 0.182211 1.000000
|
|
D 1
|
|
1 0.186505 1.000000
|
|
D 1
|
|
1 0.502400 1.000000
|
|
D 1
|
|
1 1.576445 1.000000
|
|
F 1
|
|
1 0.280702 1.000000
|
|
F 1
|
|
1 0.719161 1.000000
|
|
G 1
|
|
1 0.599144 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Si','SILICON
|
|
S 9
|
|
1 0.059887 0.167492
|
|
2 0.130108 0.532550
|
|
3 0.282668 0.464290
|
|
4 0.614115 -0.002322
|
|
5 1.334205 -0.268234
|
|
6 2.898645 0.031921
|
|
7 6.297493 -0.000106
|
|
8 13.681707 -0.000145
|
|
9 29.724387 0.000067
|
|
S 1
|
|
1 0.079900 1.000000
|
|
S 1
|
|
1 0.206024 1.000000
|
|
S 1
|
|
1 0.435017 1.000000
|
|
P 9
|
|
1 0.036525 0.078761
|
|
2 0.076137 0.308331
|
|
3 0.158712 0.417773
|
|
4 0.330843 0.281676
|
|
5 0.689658 0.069876
|
|
6 1.437625 -0.056306
|
|
7 2.996797 0.000744
|
|
8 6.246966 -0.000259
|
|
9 13.022097 -0.000022
|
|
P 1
|
|
1 0.054575 1.000000
|
|
P 1
|
|
1 0.599112 1.000000
|
|
P 1
|
|
1 0.134681 1.000000
|
|
D 1
|
|
1 0.133118 1.000000
|
|
D 1
|
|
1 0.350967 1.000000
|
|
D 1
|
|
1 1.063961 1.000000
|
|
F 1
|
|
1 0.211319 1.000000
|
|
F 1
|
|
1 0.535932 1.000000
|
|
G 1
|
|
1 0.465365 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Ar','ARGON
|
|
S 9
|
|
1 0.147347 0.155473
|
|
2 0.312164 0.494617
|
|
3 0.661339 0.526705
|
|
4 1.401090 0.021986
|
|
5 2.968301 -0.338533
|
|
6 6.288539 0.056023
|
|
7 13.322677 -0.000115
|
|
8 28.224956 -0.000595
|
|
9 59.796402 0.000127
|
|
S 1
|
|
1 0.196024 1.000000
|
|
S 1
|
|
1 0.540061 1.000000
|
|
S 1
|
|
1 1.020348 1.000000
|
|
P 9
|
|
1 0.090580 0.079101
|
|
2 0.188085 0.260718
|
|
3 0.390548 0.395065
|
|
4 0.810953 0.334954
|
|
5 1.683902 0.107462
|
|
6 3.496535 -0.073657
|
|
7 7.260371 -0.001407
|
|
8 15.075781 0.001710
|
|
9 31.304069 -0.000275
|
|
P 1
|
|
1 0.140701 1.000000
|
|
P 1
|
|
1 1.604300 1.000000
|
|
P 1
|
|
1 0.367738 1.000000
|
|
D 1
|
|
1 0.304103 1.000000
|
|
D 1
|
|
1 0.760464 1.000000
|
|
D 1
|
|
1 1.900944 1.000000
|
|
F 1
|
|
1 0.583628 1.000000
|
|
F 1
|
|
1 1.480507 1.000000
|
|
G 1
|
|
1 1.030824 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Na','SODIUM
|
|
S 9
|
|
1 0.013061 0.200118
|
|
2 0.030041 0.467652
|
|
3 0.069092 0.227738
|
|
4 0.158908 -0.061581
|
|
5 0.365481 -0.137533
|
|
6 0.840589 0.003323
|
|
7 1.933315 0.003741
|
|
8 4.446533 -0.001117
|
|
9 10.226816 0.000244
|
|
S 1
|
|
1 0.064915 1.000000
|
|
S 1
|
|
1 1.134458 1.000000
|
|
S 1
|
|
1 0.771046 1.000000
|
|
P 9
|
|
1 0.002593 -0.002840
|
|
2 0.006741 0.005340
|
|
3 0.017525 -0.025936
|
|
4 0.045563 -0.053466
|
|
5 0.118461 -0.053691
|
|
6 0.307987 0.014439
|
|
7 0.800738 0.006199
|
|
8 2.081847 -0.001026
|
|
9 5.412617 0.000168
|
|
P 1
|
|
1 0.059662 1.000000
|
|
P 1
|
|
1 0.096714 1.000000
|
|
P 1
|
|
1 0.552976 1.000000
|
|
D 1
|
|
1 0.046917 1.000000
|
|
D 1
|
|
1 0.813868 1.000000
|
|
D 1
|
|
1 0.127780 1.000000
|
|
F 1
|
|
1 0.129992 1.000000
|
|
F 1
|
|
1 0.626429 1.000000
|
|
G 1
|
|
1 0.588778 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'Be','BERYLLIUM
|
|
S 9
|
|
1 0.030068 0.025105
|
|
2 0.054002 0.178890
|
|
3 0.096986 0.263939
|
|
4 0.174186 0.435946
|
|
5 0.312836 -0.008188
|
|
6 0.561850 0.049509
|
|
7 9077 -0.114576
|
|
8 1.812290 -0.067207
|
|
9 3.254852 0.017250
|
|
S 1
|
|
1 0.012287 1.000000
|
|
S 1
|
|
1 0.175341 1.000000
|
|
S 1
|
|
1 1.244398 1.000000
|
|
P 9
|
|
1 0.015064 0.735052
|
|
2 0.028584 -0.476214
|
|
3 0.054236 0.564806
|
|
4 0.102911 -0.108575
|
|
5 0.195269 0.233862
|
|
6 0.370513 -0.009003
|
|
7 0.703030 0.067510
|
|
8 1.333967 -0.002868
|
|
9 2.531139 0.017869
|
|
P 1
|
|
1 0.317061 1.000000
|
|
P 1
|
|
1 1.585739 1.000000
|
|
P 1
|
|
1 0.108346 1.000000
|
|
D 1
|
|
1 0.125228 1.000000
|
|
D 1
|
|
1 0.801065 1.000000
|
|
D 1
|
|
1 0.301656 1.000000
|
|
F 1
|
|
1 0.153439 1.000000
|
|
F 1
|
|
1 0.377536 1.000000
|
|
G 1
|
|
1 0.338801 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'S','SULFUR
|
|
S 9
|
|
1 0.095120 0.140074
|
|
2 0.202385 0.490942
|
|
3 0.430611 0.515297
|
|
4 0.916203 0.050320
|
|
5 1.949388 -0.298908
|
|
6 4.147674 0.019827
|
|
7 8.824926 0.007266
|
|
8 18.776623 -0.001602
|
|
9 39.950656 0.000271
|
|
S 1
|
|
1 0.123759 1.000000
|
|
S 1
|
|
1 0.315587 1.000000
|
|
S 1
|
|
1 0.651905 1.000000
|
|
P 9
|
|
1 0.057087 0.081938
|
|
2 0.115901 0.251826
|
|
3 0.235305 0.376344
|
|
4 0.477723 0.320902
|
|
5 0.969889 0.143779
|
|
6 1.969099 -0.045543
|
|
7 3.997726 -0.017191
|
|
8 8.116307 0.002580
|
|
9 16.477979 -0.000222
|
|
P 1
|
|
1 0.078717 1.000000
|
|
P 1
|
|
1 0.202707 1.000000
|
|
P 1
|
|
1 0.301333 1.000000
|
|
D 1
|
|
1 0.215701 1.000000
|
|
D 1
|
|
1 0.560638 1.000000
|
|
D 1
|
|
1 1.588204 1.000000
|
|
F 1
|
|
1 0.356554 1.000000
|
|
F 1
|
|
1 0.961826 1.000000
|
|
G 1
|
|
1 0.694803 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(4,'He','HELIUM
|
|
S 9
|
|
1 0.077786 0.012425
|
|
2 0.161528 0.128251
|
|
3 0.335425 0.282221
|
|
4 0.696535 0.292427
|
|
5 1.446408 0.215025
|
|
6 3.003576 0.125450
|
|
7 6.237154 0.064912
|
|
8 12.951926 0.038892
|
|
9 26.895662 0.002531
|
|
S 1
|
|
1 0.937228 1.000000
|
|
S 1
|
|
1 1.223567 1.000000
|
|
S 1
|
|
1 0.229163 1.000000
|
|
P 8
|
|
1 0.228528 -0.000116
|
|
2 0.422019 2.116950
|
|
3 0.779333 -2.182954
|
|
4 1.439180 1.545850
|
|
5 2.657706 -0.879477
|
|
6 4.907934 0.469710
|
|
7 9.063386 -0.224631
|
|
8 16.737180 0.098422
|
|
P 1
|
|
1 3.888767 1.000000
|
|
P 1
|
|
1 1.015492 1.000000
|
|
D 1
|
|
1 0.939402 1.000000
|
|
D 1
|
|
1 3.054371 1.000000
|
|
F 1
|
|
1 1.021427 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Li','LITHIUM
|
|
S 9
|
|
1 0.010125 0.007841
|
|
2 0.023437 0.258118
|
|
3 0.054251 0.423307
|
|
4 0.125581 0.167825
|
|
5 0.290697 -0.068332
|
|
6 0.672909 -0.119269
|
|
7 1.557659 0.007736
|
|
8 3.605689 0.003630
|
|
9 8.346494 -0.000646
|
|
S 1
|
|
1 0.025010 1.000000
|
|
S 1
|
|
1 0.104917 1.000000
|
|
S 1
|
|
1 0.670681 1.000000
|
|
S 1
|
|
1 1.004881 1.000000
|
|
P 9
|
|
1 0.018300 -0.005906
|
|
2 0.031699 -0.031422
|
|
3 0.054908 -0.043628
|
|
4 0.095111 -0.016781
|
|
5 0.164751 -0.078594
|
|
6 0.285379 0.015562
|
|
7 0.494330 -0.030830
|
|
8 0.856273 0.006185
|
|
9 1.483225 -0.008621
|
|
P 1
|
|
1 0.081041 1.000000
|
|
P 1
|
|
1 0.138470 1.000000
|
|
P 1
|
|
1 0.404355 1.000000
|
|
P 1
|
|
1 0.806184 1.000000
|
|
D 1
|
|
1 0.065574 1.000000
|
|
D 1
|
|
1 0.835758 1.000000
|
|
D 1
|
|
1 0.161784 1.000000
|
|
D 1
|
|
1 0.986350 1.000000
|
|
F 1
|
|
1 0.152988 1.000000
|
|
F 1
|
|
1 0.420698 1.000000
|
|
F 1
|
|
1 0.856748 1.000000
|
|
G 1
|
|
1 0.254479 1.000000
|
|
G 1
|
|
1 0.457496 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ne','NEON
|
|
S 9
|
|
1 0.205835 0.057514
|
|
2 0.391384 0.215776
|
|
3 0.744196 0.374799
|
|
4 1.415048 0.326313
|
|
5 2.690638 0.166383
|
|
6 5.116103 -0.039149
|
|
7 9.727994 -0.085909
|
|
8 18.497256 0.006816
|
|
9 35.171534 0.000206
|
|
S 1
|
|
1 0.318678 1.000000
|
|
S 1
|
|
1 0.830178 1.000000
|
|
S 1
|
|
1 1.591904 1.000000
|
|
S 1
|
|
1 2.744999 1.000000
|
|
P 9
|
|
1 0.121772 0.029943
|
|
2 0.238248 0.114200
|
|
3 0.466136 0.219618
|
|
4 0.912002 0.268864
|
|
5 1.784344 0.256932
|
|
6 3.491095 0.191378
|
|
7 6.830378 0.112176
|
|
8 13.363732 0.063317
|
|
9 26.146332 0.008057
|
|
P 1
|
|
1 0.218226 1.000000
|
|
P 1
|
|
1 0.636921 1.000000
|
|
P 1
|
|
1 1.888191 1.000000
|
|
P 1
|
|
1 3.020108 1.000000
|
|
D 1
|
|
1 0.654924 1.000000
|
|
D 1
|
|
1 1.931502 1.000000
|
|
D 1
|
|
1 5.027566 1.000000
|
|
D 1
|
|
1 6.989700 1.000000
|
|
F 1
|
|
1 1.314297 1.000000
|
|
F 1
|
|
1 4.065928 1.000000
|
|
F 1
|
|
1 5.587487 1.000000
|
|
G 1
|
|
1 2.070925 1.000000
|
|
G 1
|
|
1 6.073107 1.000000
|
|
H 1
|
|
1 3.743118 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'B','BORON
|
|
S 9
|
|
1 0.040569 0.032031
|
|
2 0.081044 0.243317
|
|
3 0.161898 0.434636
|
|
4 0.323418 0.329581
|
|
5 0.646080 0.111875
|
|
6 1.290648 -0.078699
|
|
7 2.578276 -0.098781
|
|
8 5.150520 0.016164
|
|
9 10.288990 -0.000016
|
|
S 1
|
|
1 0.070664 1.000000
|
|
S 1
|
|
1 0.170896 1.000000
|
|
S 1
|
|
1 0.375720 1.000000
|
|
S 1
|
|
1 0.614105 1.000000
|
|
P 9
|
|
1 0.029207 0.019909
|
|
2 0.058408 0.141775
|
|
3 0.116803 0.294463
|
|
4 0.233582 0.309028
|
|
5 0.467115 0.236378
|
|
6 0.934132 0.131317
|
|
7 1.868068 0.066454
|
|
8 3.735743 0.021248
|
|
9 7.470701 0.002837
|
|
P 1
|
|
1 0.057917 1.000000
|
|
P 1
|
|
1 0.143772 1.000000
|
|
P 1
|
|
1 0.436327 1.000000
|
|
P 1
|
|
1 0.566611 1.000000
|
|
D 1
|
|
1 0.134838 1.000000
|
|
D 1
|
|
1 0.380163 1.000000
|
|
D 1
|
|
1 0.808233 1.000000
|
|
D 1
|
|
1 1.022256 1.000000
|
|
F 1
|
|
1 0.272717 1.000000
|
|
F 1
|
|
1 0.799174 1.000000
|
|
F 1
|
|
1 1.002171 1.000000
|
|
G 1
|
|
1 0.486131 1.000000
|
|
G 1
|
|
1 0.824366 1.000000
|
|
H 1
|
|
1 0.632779 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Al','ALUMINUM
|
|
S 9
|
|
1 0.045518 0.206193
|
|
2 0.100308 0.559887
|
|
3 0.221051 0.407852
|
|
4 0.487132 -0.041098
|
|
5 1.073500 -0.238652
|
|
6 2.365686 0.038132
|
|
7 5.213294 -0.003935
|
|
8 11.488606 0.000470
|
|
9 25.317597 -0.000014
|
|
S 1
|
|
1 0.056415 1.000000
|
|
S 1
|
|
1 0.155063 1.000000
|
|
S 1
|
|
1 0.332041 1.000000
|
|
S 1
|
|
1 0.725343 1.000000
|
|
P 9
|
|
1 0.014848 0.009932
|
|
2 0.030967 0.160212
|
|
3 0.064586 0.389171
|
|
4 0.134700 0.373235
|
|
5 0.280932 0.195800
|
|
6 0.585913 0.022947
|
|
7 1.221985 -0.053293
|
|
8 2.548578 0.004846
|
|
9 5.315330 -0.000726
|
|
P 1
|
|
1 0.033949 1.000000
|
|
P 1
|
|
1 0.083154 1.000000
|
|
P 1
|
|
1 0.251360 1.000000
|
|
P 1
|
|
1 0.314422 1.000000
|
|
D 1
|
|
1 0.088651 1.000000
|
|
D 1
|
|
1 0.241216 1.000000
|
|
D 1
|
|
1 0.575129 1.000000
|
|
D 1
|
|
1 0.989127 1.000000
|
|
F 1
|
|
1 0.148598 1.000000
|
|
F 1
|
|
1 0.374850 1.000000
|
|
F 1
|
|
1 0.781006 1.000000
|
|
G 1
|
|
1 0.259548 1.000000
|
|
G 1
|
|
1 0.561381 1.000000
|
|
H 1
|
|
1 0.328731 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Mg','MAGNESIUM
|
|
S 9
|
|
1 0.030975 0.165290
|
|
2 0.062959 0.506272
|
|
3 0.127970 0.333197
|
|
4 0.260111 0.057482
|
|
5 0.528700 -0.137614
|
|
6 1.074630 -0.135378
|
|
7 2.184285 0.048310
|
|
8 4.439759 -0.005312
|
|
9 9.024217 0.000465
|
|
S 1
|
|
1 0.023503 1.000000
|
|
S 1
|
|
1 0.061201 1.000000
|
|
S 1
|
|
1 0.764885 1.000000
|
|
S 1
|
|
1 1.054291 1.000000
|
|
P 9
|
|
1 0.047055 1.502038
|
|
2 0.083253 -1.433944
|
|
3 0.147298 1.318987
|
|
4 0.260611 -0.741124
|
|
5 0.461094 0.436300
|
|
6 0.815803 -0.243798
|
|
7 1.443383 0.086774
|
|
8 2.553745 -0.028677
|
|
9 4.518286 0.006085
|
|
P 1
|
|
1 0.082386 1.000000
|
|
P 1
|
|
1 0.177931 1.000000
|
|
P 1
|
|
1 0.385451 1.000000
|
|
P 1
|
|
1 0.833239 1.000000
|
|
D 1
|
|
1 0.102058 1.000000
|
|
D 1
|
|
1 0.815528 1.000000
|
|
D 1
|
|
1 0.222855 1.000000
|
|
D 1
|
|
1 0.973775 1.000000
|
|
F 1
|
|
1 0.141691 1.000000
|
|
F 1
|
|
1 0.425441 1.000000
|
|
F 1
|
|
1 0.847636 1.000000
|
|
G 1
|
|
1 0.171110 1.000000
|
|
G 1
|
|
1 0.438459 1.000000
|
|
H 1
|
|
1 0.360937 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'N','NITROGEN
|
|
S 9
|
|
1 0.098869 0.067266
|
|
2 0.211443 0.334290
|
|
3 0.452197 0.454257
|
|
4 0.967080 0.267861
|
|
5 2.068221 0.000248
|
|
6 4.423150 -0.132606
|
|
7 9.459462 0.014437
|
|
8 20.230246 0.000359
|
|
9 43.264919 -0.000094
|
|
S 1
|
|
1 0.115320 1.000000
|
|
S 1
|
|
1 0.286632 1.000000
|
|
S 1
|
|
1 0.702011 1.000000
|
|
S 1
|
|
1 1.532221 1.000000
|
|
P 9
|
|
1 0.073234 0.035758
|
|
2 0.145867 0.153945
|
|
3 0.290535 0.277656
|
|
4 0.578683 0.297676
|
|
5 1.152612 0.234403
|
|
6 2.295756 0.140321
|
|
7 4.572652 0.067219
|
|
8 9.107739 0.031594
|
|
9 18.140657 0.003301
|
|
P 1
|
|
1 0.120601 1.000000
|
|
P 1
|
|
1 0.322697 1.000000
|
|
P 1
|
|
1 0.978538 1.000000
|
|
P 1
|
|
1 1.272759 1.000000
|
|
D 1
|
|
1 0.305579 1.000000
|
|
D 1
|
|
1 0.891436 1.000000
|
|
D 1
|
|
1 1.542532 1.000000
|
|
D 1
|
|
1 2.798122 1.000000
|
|
F 1
|
|
1 0.587676 1.000000
|
|
F 1
|
|
1 1.592967 1.000000
|
|
F 1
|
|
1 2.443045 1.000000
|
|
G 1
|
|
1 1.038637 1.000000
|
|
G 1
|
|
1 2.842018 1.000000
|
|
H 1
|
|
1 2.272542 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'F','FLUORINE
|
|
S 9
|
|
1 0.172723 0.070240
|
|
2 0.364875 0.311088
|
|
3 0.770795 0.444675
|
|
4 1.628295 0.287011
|
|
5 3.439757 0.018759
|
|
6 7.266451 -0.128608
|
|
7 15.350300 0.009104
|
|
8 32.427348 0.000810
|
|
9 68.502433 -0.000133
|
|
S 1
|
|
1 0.191146 1.000000
|
|
S 1
|
|
1 0.459697 1.000000
|
|
S 1
|
|
1 1.250265 1.000000
|
|
S 1
|
|
1 2.542428 1.000000
|
|
P 9
|
|
1 0.101001 0.035321
|
|
2 0.204414 0.136924
|
|
3 0.413707 0.249353
|
|
4 0.837289 0.286620
|
|
5 1.694565 0.254541
|
|
6 3.429580 0.169572
|
|
7 6.941026 0.088542
|
|
8 14.047737 0.039843
|
|
9 28.430799 0.003378
|
|
P 1
|
|
1 0.170574 1.000000
|
|
P 1
|
|
1 0.489019 1.000000
|
|
P 1
|
|
1 1.505085 1.000000
|
|
P 1
|
|
1 2.018698 1.000000
|
|
D 1
|
|
1 0.517711 1.000000
|
|
D 1
|
|
1 1.523306 1.000000
|
|
D 1
|
|
1 3.901897 1.000000
|
|
D 1
|
|
1 5.603581 1.000000
|
|
F 1
|
|
1 0.981494 1.000000
|
|
F 1
|
|
1 2.950321 1.000000
|
|
F 1
|
|
1 4.297889 1.000000
|
|
G 1
|
|
1 1.638933 1.000000
|
|
G 1
|
|
1 4.619953 1.000000
|
|
H 1
|
|
1 2.963127 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Cl','CHLORINE
|
|
S 9
|
|
1 0.119944 0.148917
|
|
2 0.257348 0.503616
|
|
3 0.552157 0.523995
|
|
4 1.184691 0.013612
|
|
5 2.541836 -0.328846
|
|
6 5.453681 0.056309
|
|
7 11.701243 -0.001301
|
|
8 25.105812 -0.000294
|
|
9 53.866226 0.000076
|
|
S 1
|
|
1 0.152049 1.000000
|
|
S 1
|
|
1 0.639110 1.000000
|
|
S 1
|
|
1 0.801438 1.000000
|
|
S 1
|
|
1 1.671380 1.000000
|
|
P 9
|
|
1 0.074374 0.084925
|
|
2 0.155084 0.270658
|
|
3 0.323378 0.396022
|
|
4 0.674303 0.324325
|
|
5 1.406043 0.100661
|
|
6 2.931855 -0.069802
|
|
7 6.113450 -0.000951
|
|
8 12.747651 0.001501
|
|
9 26.581165 -0.000249
|
|
P 1
|
|
1 0.103926 1.000000
|
|
P 1
|
|
1 0.275582 1.000000
|
|
P 1
|
|
1 0.667436 1.000000
|
|
P 1
|
|
1 1.171614 1.000000
|
|
D 1
|
|
1 0.237419 1.000000
|
|
D 1
|
|
1 0.729517 1.000000
|
|
D 1
|
|
1 0.924049 1.000000
|
|
D 1
|
|
1 1.522182 1.000000
|
|
F 1
|
|
1 0.335123 1.000000
|
|
F 1
|
|
1 0.789116 1.000000
|
|
F 1
|
|
1 1.609975 1.000000
|
|
G 1
|
|
1 0.576133 1.000000
|
|
G 1
|
|
1 1.402971 1.000000
|
|
H 1
|
|
1 1.099609 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'C','CARBON
|
|
S 9
|
|
1 0.051344 0.013991
|
|
2 0.102619 0.169852
|
|
3 0.205100 0.397529
|
|
4 0.409924 0.380369
|
|
5 0.819297 0.180113
|
|
6 1.637494 -0.033512
|
|
7 3.272791 -0.121499
|
|
8 6.541187 0.015176
|
|
9 13.073594 -0.000705
|
|
S 1
|
|
1 0.098302 1.000000
|
|
S 1
|
|
1 0.232034 1.000000
|
|
S 1
|
|
1 0.744448 1.000000
|
|
S 1
|
|
1 1.009914 1.000000
|
|
P 9
|
|
1 0.029281 0.001787
|
|
2 0.058547 0.050426
|
|
3 0.117063 0.191634
|
|
4 0.234064 0.302667
|
|
5 0.468003 0.289868
|
|
6 0.935757 0.210979
|
|
7 1.871016 0.112024
|
|
8 3.741035 0.054425
|
|
9 7.480076 0.021931
|
|
P 1
|
|
1 0.084047 1.000000
|
|
P 1
|
|
1 0.216618 1.000000
|
|
P 1
|
|
1 0.576869 1.000000
|
|
P 1
|
|
1 1.006252 1.000000
|
|
D 1
|
|
1 0.206619 1.000000
|
|
D 1
|
|
1 0.606933 1.000000
|
|
D 1
|
|
1 1.001526 1.000000
|
|
D 1
|
|
1 1.504882 1.000000
|
|
F 1
|
|
1 0.400573 1.000000
|
|
F 1
|
|
1 1.099564 1.000000
|
|
F 1
|
|
1 1.501091 1.000000
|
|
G 1
|
|
1 0.797648 1.000000
|
|
G 1
|
|
1 1.401343 1.000000
|
|
H 1
|
|
1 1.001703 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'O','OXYGEN
|
|
S 9
|
|
1 0.125346 0.055741
|
|
2 0.268022 0.304848
|
|
3 0.573098 0.453752
|
|
4 1.225429 0.295926
|
|
5 2.620277 0.019567
|
|
6 5.602818 -0.128627
|
|
7 11.980245 0.012024
|
|
8 25.616801 0.000407
|
|
9 54.775216 -0.000076
|
|
S 1
|
|
1 0.160664 1.000000
|
|
S 1
|
|
1 0.384526 1.000000
|
|
S 1
|
|
1 0.935157 1.000000
|
|
S 1
|
|
1 1.937532 1.000000
|
|
P 9
|
|
1 0.083598 0.044958
|
|
2 0.167017 0.150175
|
|
3 0.333673 0.255999
|
|
4 0.666627 0.281879
|
|
5 1.331816 0.242835
|
|
6 2.660761 0.161134
|
|
7 5.315785 0.082308
|
|
8 10.620108 0.039899
|
|
9 21.217318 0.004679
|
|
P 1
|
|
1 0.130580 1.000000
|
|
P 1
|
|
1 0.372674 1.000000
|
|
P 1
|
|
1 1.178227 1.000000
|
|
P 1
|
|
1 1.589967 1.000000
|
|
D 1
|
|
1 0.401152 1.000000
|
|
D 1
|
|
1 1.174596 1.000000
|
|
D 1
|
|
1 2.823972 1.000000
|
|
D 1
|
|
1 4.292433 1.000000
|
|
F 1
|
|
1 0.708666 1.000000
|
|
F 1
|
|
1 2.006788 1.000000
|
|
F 1
|
|
1 3.223721 1.000000
|
|
G 1
|
|
1 1.207657 1.000000
|
|
G 1
|
|
1 3.584495 1.000000
|
|
H 1
|
|
1 2.615818 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'H','HYDROGEN
|
|
S 9
|
|
1 0.013000 0.000706
|
|
2 0.029900 -0.002119
|
|
3 0.068770 0.057693
|
|
4 0.158170 0.230695
|
|
5 0.363792 0.277612
|
|
6 0.836721 0.169833
|
|
7 1.924458 0.097443
|
|
8 4.426254 0.029966
|
|
9 10.180385 -0.000452
|
|
S 1
|
|
1 0.122344 1.000000
|
|
S 1
|
|
1 0.402892 1.000000
|
|
S 1
|
|
1 0.715047 1.000000
|
|
S 1
|
|
1 1.379838 1.000000
|
|
P 9
|
|
1 0.003000 0.001242
|
|
2 0.007800 -0.000913
|
|
3 0.020281 -0.000054
|
|
4 0.052730 -0.000238
|
|
5 0.137097 -0.011530
|
|
6 0.356451 -0.018235
|
|
7 0.926774 -0.013929
|
|
8 2.409612 -0.009395
|
|
9 6.264991 -0.000347
|
|
P 1
|
|
1 0.784765 1.000000
|
|
P 1
|
|
1 0.173606 1.000000
|
|
P 1
|
|
1 0.513665 1.000000
|
|
D 1
|
|
1 2.917388 1.000000
|
|
D 1
|
|
1 0.466379 1.000000
|
|
D 1
|
|
1 1.132171 1.000000
|
|
F 1
|
|
1 1.649608 1.000000
|
|
F 1
|
|
1 0.793185 1.000000
|
|
G 1
|
|
1 1.606813 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'P','PHOSPHORUS
|
|
S 9
|
|
1 0.074718 0.140225
|
|
2 0.160834 0.506746
|
|
3 0.346202 0.499893
|
|
4 0.745215 0.037301
|
|
5 1.604109 -0.284591
|
|
6 3.452917 0.024766
|
|
7 7.432561 0.001798
|
|
8 15.998924 -0.000314
|
|
9 34.438408 0.000088
|
|
S 1
|
|
1 0.082092 1.000000
|
|
S 1
|
|
1 0.195525 1.000000
|
|
S 1
|
|
1 0.434767 1.000000
|
|
S 1
|
|
1 1.027573 1.000000
|
|
P 9
|
|
1 0.050242 0.072095
|
|
2 0.102391 0.278735
|
|
3 0.208669 0.411034
|
|
4 0.425256 0.304724
|
|
5 0.866651 0.091727
|
|
6 1.766191 -0.057060
|
|
7 3.599410 -0.005103
|
|
8 7.335418 0.000328
|
|
9 14.949217 -0.000046
|
|
P 1
|
|
1 0.074159 1.000000
|
|
P 1
|
|
1 0.189382 1.000000
|
|
P 1
|
|
1 0.470798 1.000000
|
|
P 1
|
|
1 0.815677 1.000000
|
|
D 1
|
|
1 0.167800 1.000000
|
|
D 1
|
|
1 0.457307 1.000000
|
|
D 1
|
|
1 1.021650 1.000000
|
|
D 1
|
|
1 1.598720 1.000000
|
|
F 1
|
|
1 0.214751 1.000000
|
|
F 1
|
|
1 0.482380 1.000000
|
|
F 1
|
|
1 0.984966 1.000000
|
|
G 1
|
|
1 0.406484 1.000000
|
|
G 1
|
|
1 0.924507 1.000000
|
|
H 1
|
|
1 0.831913 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Si','SILICON
|
|
S 9
|
|
1 0.059887 0.167492
|
|
2 0.130108 0.532550
|
|
3 0.282668 0.464290
|
|
4 0.614115 -0.002322
|
|
5 1.334205 -0.268234
|
|
6 2.898645 0.031921
|
|
7 6.297493 -0.000106
|
|
8 13.681707 -0.000145
|
|
9 29.724387 0.000067
|
|
S 1
|
|
1 0.075500 1.000000
|
|
S 1
|
|
1 0.196459 1.000000
|
|
S 1
|
|
1 0.424036 1.000000
|
|
S 1
|
|
1 0.920486 1.000000
|
|
P 9
|
|
1 0.036525 0.078761
|
|
2 0.076137 0.308331
|
|
3 0.158712 0.417773
|
|
4 0.330843 0.281676
|
|
5 0.689658 0.069876
|
|
6 1.437625 -0.056306
|
|
7 2.996797 0.000744
|
|
8 6.246966 -0.000259
|
|
9 13.022097 -0.000022
|
|
P 1
|
|
1 0.048136 1.000000
|
|
P 1
|
|
1 0.115813 1.000000
|
|
P 1
|
|
1 0.238594 1.000000
|
|
P 1
|
|
1 0.496918 1.000000
|
|
D 1
|
|
1 0.127945 1.000000
|
|
D 1
|
|
1 0.353096 1.000000
|
|
D 1
|
|
1 0.805426 1.000000
|
|
D 1
|
|
1 1.247695 1.000000
|
|
F 1
|
|
1 0.172876 1.000000
|
|
F 1
|
|
1 0.402208 1.000000
|
|
F 1
|
|
1 0.833081 1.000000
|
|
G 1
|
|
1 0.299885 1.000000
|
|
G 1
|
|
1 0.647054 1.000000
|
|
H 1
|
|
1 0.557542 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Ar','ARGON
|
|
S 9
|
|
1 0.147347 0.155473
|
|
2 0.312164 0.494617
|
|
3 0.661339 0.526705
|
|
4 1.401090 0.021986
|
|
5 2.968301 -0.338533
|
|
6 6.288539 0.056023
|
|
7 13.322677 -0.000115
|
|
8 28.224956 -0.000595
|
|
9 59.796402 0.000127
|
|
S 1
|
|
1 0.189594 1.000000
|
|
S 1
|
|
1 0.778040 1.000000
|
|
S 1
|
|
1 0.971266 1.000000
|
|
S 1
|
|
1 1.979612 1.000000
|
|
P 9
|
|
1 0.090580 0.079101
|
|
2 0.188085 0.260718
|
|
3 0.390548 0.395065
|
|
4 0.810953 0.334954
|
|
5 1.683902 0.107462
|
|
6 3.496535 -0.073657
|
|
7 7.260371 -0.001407
|
|
8 15.075781 0.001710
|
|
9 31.304069 -0.000275
|
|
P 1
|
|
1 0.133916 1.000000
|
|
P 1
|
|
1 0.356186 1.000000
|
|
P 1
|
|
1 0.833562 1.000000
|
|
P 1
|
|
1 1.430927 1.000000
|
|
D 1
|
|
1 0.268113 1.000000
|
|
D 1
|
|
1 0.697753 1.000000
|
|
D 1
|
|
1 1.185366 1.000000
|
|
D 1
|
|
1 2.118102 1.000000
|
|
F 1
|
|
1 0.422461 1.000000
|
|
F 1
|
|
1 0.973776 1.000000
|
|
F 1
|
|
1 2.020616 1.000000
|
|
G 1
|
|
1 0.695217 1.000000
|
|
G 1
|
|
1 1.690111 1.000000
|
|
H 1
|
|
1 1.258944 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Na','SODIUM
|
|
S 9
|
|
1 0.013061 0.200118
|
|
2 0.030041 0.467652
|
|
3 0.069092 0.227738
|
|
4 0.158908 -0.061581
|
|
5 0.365481 -0.137533
|
|
6 0.840589 0.003323
|
|
7 1.933315 0.003741
|
|
8 4.446533 -0.001117
|
|
9 10.226816 0.000244
|
|
S 1
|
|
1 0.063999 1.000000
|
|
S 1
|
|
1 0.414207 1.000000
|
|
S 1
|
|
1 0.848058 1.000000
|
|
S 1
|
|
1 1.097178 1.000000
|
|
P 9
|
|
1 0.002593 -0.002840
|
|
2 0.006741 0.005340
|
|
3 0.017525 -0.025936
|
|
4 0.045563 -0.053466
|
|
5 0.118461 -0.053691
|
|
6 0.307987 0.014439
|
|
7 0.800738 0.006199
|
|
8 2.081847 -0.001026
|
|
9 5.412617 0.000168
|
|
P 1
|
|
1 0.062027 1.000000
|
|
P 1
|
|
1 0.098643 1.000000
|
|
P 1
|
|
1 0.404379 1.000000
|
|
P 1
|
|
1 0.845826 1.000000
|
|
D 1
|
|
1 0.058125 1.000000
|
|
D 1
|
|
1 0.824577 1.000000
|
|
D 1
|
|
1 0.131674 1.000000
|
|
D 1
|
|
1 0.979694 1.000000
|
|
F 1
|
|
1 0.112793 1.000000
|
|
F 1
|
|
1 0.429471 1.000000
|
|
F 1
|
|
1 0.848460 1.000000
|
|
G 1
|
|
1 0.285680 1.000000
|
|
G 1
|
|
1 0.467702 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'Be','BERYLLIUM
|
|
S 9
|
|
1 0.030068 0.025105
|
|
2 0.054002 0.178890
|
|
3 0.096986 0.263939
|
|
4 0.174186 0.435946
|
|
5 0.312836 -0.008188
|
|
6 0.561850 0.049509
|
|
7 9077 -0.114576
|
|
8 1.812290 -0.067207
|
|
9 3.254852 0.017250
|
|
S 1
|
|
1 0.012778 1.000000
|
|
S 1
|
|
1 0.108807 1.000000
|
|
S 1
|
|
1 0.216157 1.000000
|
|
S 1
|
|
1 1.207279 1.000000
|
|
P 9
|
|
1 0.015064 0.735052
|
|
2 0.028584 -0.476214
|
|
3 0.054236 0.564806
|
|
4 0.102911 -0.108575
|
|
5 0.195269 0.233862
|
|
6 0.370513 -0.009003
|
|
7 0.703030 0.067510
|
|
8 1.333967 -0.002868
|
|
9 2.531139 0.017869
|
|
P 1
|
|
1 0.072561 1.000000
|
|
P 1
|
|
1 0.501715 1.000000
|
|
P 1
|
|
1 0.184471 1.000000
|
|
P 1
|
|
1 2.128672 1.000000
|
|
D 1
|
|
1 0.090175 1.000000
|
|
D 1
|
|
1 0.743653 1.000000
|
|
D 1
|
|
1 0.238494 1.000000
|
|
D 1
|
|
1 0.933001 1.000000
|
|
F 1
|
|
1 0.129140 1.000000
|
|
F 1
|
|
1 0.299150 1.000000
|
|
F 1
|
|
1 0.739023 1.000000
|
|
G 1
|
|
1 0.316080 1.000000
|
|
G 1
|
|
1 0.863442 1.000000
|
|
H 1
|
|
1 0.409080 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'S','SULFUR
|
|
S 9
|
|
1 0.095120 0.140074
|
|
2 0.202385 0.490942
|
|
3 0.430611 0.515297
|
|
4 0.916203 0.050320
|
|
5 1.949388 -0.298908
|
|
6 4.147674 0.019827
|
|
7 8.824926 0.007266
|
|
8 18.776623 -0.001602
|
|
9 39.950656 0.000271
|
|
S 1
|
|
1 0.113918 1.000000
|
|
S 1
|
|
1 0.282790 1.000000
|
|
S 1
|
|
1 0.626702 1.000000
|
|
S 1
|
|
1 1.338226 1.000000
|
|
P 9
|
|
1 0.057087 0.081938
|
|
2 0.115901 0.251826
|
|
3 0.235305 0.376344
|
|
4 0.477723 0.320902
|
|
5 0.969889 0.143779
|
|
6 1.969099 -0.045543
|
|
7 3.997726 -0.017191
|
|
8 8.116307 0.002580
|
|
9 16.477979 -0.000222
|
|
P 1
|
|
1 0.079101 1.000000
|
|
P 1
|
|
1 0.210632 1.000000
|
|
P 1
|
|
1 0.522537 1.000000
|
|
P 1
|
|
1 0.924454 1.000000
|
|
D 1
|
|
1 0.186546 1.000000
|
|
D 1
|
|
1 0.462328 1.000000
|
|
D 1
|
|
1 0.955579 1.000000
|
|
D 1
|
|
1 2.334308 1.000000
|
|
F 1
|
|
1 0.274343 1.000000
|
|
F 1
|
|
1 0.661568 1.000000
|
|
F 1
|
|
1 1.389533 1.000000
|
|
G 1
|
|
1 0.486698 1.000000
|
|
G 1
|
|
1 1.166495 1.000000
|
|
H 1
|
|
1 0.839494 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(5,'He','HELIUM
|
|
S 9
|
|
1 0.077786 0.012425
|
|
2 0.161528 0.128251
|
|
3 0.335425 0.282221
|
|
4 0.696535 0.292427
|
|
5 1.446408 0.215025
|
|
6 3.003576 0.125450
|
|
7 6.237154 0.064912
|
|
8 12.951926 0.038892
|
|
9 26.895662 0.002531
|
|
S 1
|
|
1 1.324312 1.000000
|
|
S 1
|
|
1 0.876976 1.000000
|
|
S 1
|
|
1 0.294075 1.000000
|
|
S 1
|
|
1 0.116506 1.000000
|
|
P 8
|
|
1 0.228528 -0.000116
|
|
2 0.422019 2.116950
|
|
3 0.779333 -2.182954
|
|
4 1.439180 1.545850
|
|
5 2.657706 -0.879477
|
|
6 4.907934 0.469710
|
|
7 9.063386 -0.224631
|
|
8 16.737180 0.098422
|
|
P 1
|
|
1 6.741009 1.000000
|
|
P 1
|
|
1 2.647340 1.000000
|
|
P 1
|
|
1 0.893850 1.000000
|
|
D 1
|
|
1 1.842278 1.000000
|
|
D 1
|
|
1 2.175208 1.000000
|
|
D 1
|
|
1 4.285515 1.000000
|
|
F 1
|
|
1 0.749734 1.000000
|
|
F 1
|
|
1 1.632074 1.000000
|
|
G 1
|
|
1 0.623669 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Li','LITHIUM
|
|
S 6
|
|
1 1.865990 0.005887
|
|
2 0.725995 -0.057751
|
|
3 0.309251 -0.111789
|
|
4 0.110313 0.361605
|
|
5 0.048874 -0.241554
|
|
6 0.021768 1.027902
|
|
S 6
|
|
1 1.865990 0.021568
|
|
2 0.725995 -0.162539
|
|
3 0.309251 0.000231
|
|
4 0.110313 0.104303
|
|
5 0.048874 2.112288
|
|
6 0.021768 -1.974803
|
|
S 1
|
|
1 0.028050 1.000000
|
|
P 3
|
|
1 1.534000 0.022786
|
|
2 0.274900 0.139102
|
|
3 0.073620 0.500375
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Sr','STRONTIUM
|
|
S 9
|
|
1 12.537926 0.056019
|
|
2 9.644559 -0.319559
|
|
3 7.418891 0.496897
|
|
4 3.106116 -0.693521
|
|
5 0.731407 0.559915
|
|
6 0.421768 0.476488
|
|
7 0.236198 0.239153
|
|
8 0.057380 0.010270
|
|
9 0.023248 0.000444
|
|
S 9
|
|
1 12.537926 -0.009645
|
|
2 9.644559 0.074660
|
|
3 7.418891 -0.133872
|
|
4 3.106116 0.221481
|
|
5 0.731407 -0.178482
|
|
6 0.421768 -0.367483
|
|
7 0.236198 -0.143888
|
|
8 0.057380 0.819749
|
|
9 0.023248 0.378443
|
|
S 9
|
|
1 12.537926 -0.016059
|
|
2 9.644559 -0.036282
|
|
3 7.418891 0.162875
|
|
4 3.106116 -0.403863
|
|
5 0.731407 0.657318
|
|
6 0.421768 0.725036
|
|
7 0.236198 -0.864069
|
|
8 0.057380 -1.614344
|
|
9 0.023248 1.741258
|
|
P 8
|
|
1 8.031300 -0.027375
|
|
2 6.169712 0.134451
|
|
3 4.737447 -0.141446
|
|
4 2.557380 -0.288234
|
|
5 1.958905 0.251489
|
|
6 0.755919 0.484837
|
|
7 0.346062 0.478923
|
|
8 0.144393 0.116113
|
|
P 8
|
|
1 8.031300 -0.076563
|
|
2 6.169712 0.260116
|
|
3 4.737447 -0.361526
|
|
4 2.557380 1.223168
|
|
5 1.958905 -1.150741
|
|
6 0.755919 -0.648497
|
|
7 0.346062 0.005398
|
|
8 0.144393 1.027073
|
|
P 8
|
|
1 8.031300 0.054262
|
|
2 6.169712 -0.233234
|
|
3 4.737447 0.166259
|
|
4 2.557380 1.433437
|
|
5 1.958905 -1.749155
|
|
6 0.755919 -1.304300
|
|
7 0.346062 2.787813
|
|
8 0.144393 -1.637281
|
|
D 7
|
|
1 2.597486 -0.123249
|
|
2 2.259068 0.131478
|
|
3 0.851914 0.183936
|
|
4 0.374411 0.259131
|
|
5 0.151068 0.324639
|
|
6 0.058848 0.377687
|
|
7 0.022210 0.198546
|
|
D 7
|
|
1 2.597486 -0.393968
|
|
2 2.259068 0.421141
|
|
3 0.851914 0.667093
|
|
4 0.374411 0.283968
|
|
5 0.151068 -0.248146
|
|
6 0.058848 -0.332207
|
|
7 0.022210 -0.173660
|
|
S 1
|
|
1 0.018536 1.000000
|
|
P 1
|
|
1 0.206837 1.000000
|
|
D 1
|
|
1 0.434602 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Mg','MAGNESIUM
|
|
S 6
|
|
1 1.478260 0.044288
|
|
2 0.730245 -0.302453
|
|
3 0.310223 0.115083
|
|
4 0.092031 0.665354
|
|
5 0.043335 0.341308
|
|
6 0.019667 0.055695
|
|
S 6
|
|
1 1.478260 0.125665
|
|
2 0.730245 -0.856674
|
|
3 0.310223 1.205157
|
|
4 0.092031 1.223081
|
|
5 0.043335 -1.734563
|
|
6 0.019667 0.022266
|
|
P 6
|
|
1 1.152482 -0.033073
|
|
2 0.480621 -0.143375
|
|
3 0.284194 0.316043
|
|
4 0.114904 0.557585
|
|
5 0.060492 0.303614
|
|
6 0.018183 0.021914
|
|
S 1
|
|
1 0.039990 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Rb','RUBIDIUM
|
|
S 8
|
|
1 9.767225 -0.072358
|
|
2 7.513250 0.179488
|
|
3 2.694294 -0.499645
|
|
4 0.633389 0.414757
|
|
5 0.409050 0.499081
|
|
6 0.201657 0.319280
|
|
7 0.034640 0.005694
|
|
8 0.015189 -0.001424
|
|
S 8
|
|
1 9.767225 0.016043
|
|
2 7.513250 -0.042332
|
|
3 2.694294 0.132859
|
|
4 0.633389 -0.129005
|
|
5 0.409050 -0.204416
|
|
6 0.201657 -0.199195
|
|
7 0.034640 0.750685
|
|
8 0.015189 0.388186
|
|
S 8
|
|
1 9.767225 -0.085889
|
|
2 7.513250 0.238678
|
|
3 2.694294 -0.867484
|
|
4 0.633389 3.599294
|
|
5 0.409050 -1.879202
|
|
6 0.201657 -1.295026
|
|
7 0.034640 0.244264
|
|
8 0.015189 0.243444
|
|
P 7
|
|
1 6.343477 0.012668
|
|
2 4.879598 0.010587
|
|
3 3.131868 -0.146383
|
|
4 1.246199 0.088865
|
|
5 0.649813 0.443670
|
|
6 0.292612 0.483346
|
|
7 0.122257 0.137563
|
|
P 7
|
|
1 6.343477 0.028803
|
|
2 4.879598 -0.145777
|
|
3 3.131868 0.403476
|
|
4 1.246199 -0.503892
|
|
5 0.649813 -0.939167
|
|
6 0.292612 0.709793
|
|
7 0.122257 0.563643
|
|
P 7
|
|
1 6.343477 0.032476
|
|
2 4.879598 0.039075
|
|
3 3.131868 -0.486709
|
|
4 1.246199 1.556776
|
|
5 0.649813 -0.316928
|
|
6 0.292612 -1.802466
|
|
7 0.122257 1.538441
|
|
D 6
|
|
1 3.634479 -0.002835
|
|
2 0.636322 0.095349
|
|
3 0.192312 0.121831
|
|
4 0.052088 0.294960
|
|
5 0.016287 0.635141
|
|
6 0.005344 0.190060
|
|
D 6
|
|
1 3.634479 -0.018264
|
|
2 0.636322 0.870358
|
|
3 0.192312 0.202742
|
|
4 0.052088 -0.103526
|
|
5 0.016287 -0.156987
|
|
6 0.005344 -0.054265
|
|
S 1
|
|
1 0.398962 1.000000
|
|
P 1
|
|
1 0.248810 1.000000
|
|
D 1
|
|
1 0.376507 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'H','HYDROGEN
|
|
S 6
|
|
1 6.359201 0.003784
|
|
2 3.546637 0.022388
|
|
3 1.493442 0.091414
|
|
4 0.551948 0.149980
|
|
5 0.207203 0.375784
|
|
6 0.079234 -0.098638
|
|
S 6
|
|
1 6.359201 0.001940
|
|
2 3.546637 -0.053797
|
|
3 1.493442 -0.088952
|
|
4 0.551948 -0.457785
|
|
5 0.207203 -0.291335
|
|
6 0.079234 -0.540688
|
|
S 1
|
|
1 0.122000 1.000000
|
|
P 1
|
|
1 0.727000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Ba','BARIUM
|
|
S 9
|
|
1 7.668827 0.099903
|
|
2 5.899098 -0.539014
|
|
3 4.537768 0.789884
|
|
4 1.939767 -0.919853
|
|
5 0.485416 0.685412
|
|
6 0.316438 0.352069
|
|
7 0.191001 0.313113
|
|
8 0.046602 0.012071
|
|
9 0.019586 0.000195
|
|
S 9
|
|
1 7.668827 -0.020684
|
|
2 5.899098 0.142186
|
|
3 4.537768 -0.235880
|
|
4 1.939767 0.325146
|
|
5 0.485416 -0.241735
|
|
6 0.316438 -0.361947
|
|
7 0.191001 -0.195150
|
|
8 0.046602 0.854162
|
|
9 0.019586 0.372375
|
|
S 9
|
|
1 7.668827 -0.018216
|
|
2 5.899098 -0.083670
|
|
3 4.537768 0.274989
|
|
4 1.939767 -0.559768
|
|
5 0.485416 0.739773
|
|
6 0.316438 1.068059
|
|
7 0.191001 -1.183905
|
|
8 0.046602 -1.686402
|
|
9 0.019586 1.807458
|
|
P 8
|
|
1 5.748216 -0.007820
|
|
2 4.359494 0.025098
|
|
3 2.694811 0.130142
|
|
4 2.054688 -0.371710
|
|
5 1.325476 0.045562
|
|
6 0.533933 0.512549
|
|
7 0.252234 0.522043
|
|
8 0.106579 0.115212
|
|
P 8
|
|
1 5.748216 -0.070208
|
|
2 4.359494 0.228384
|
|
3 2.694811 -1.018839
|
|
4 2.054688 1.622011
|
|
5 1.325476 -0.723284
|
|
6 0.533933 -0.759934
|
|
7 0.252234 -0.102172
|
|
8 0.106579 1.116375
|
|
P 8
|
|
1 5.748216 -0.020008
|
|
2 4.359494 0.102486
|
|
3 2.694811 -1.184510
|
|
4 2.054688 2.482766
|
|
5 1.325476 -1.525193
|
|
6 0.533933 -1.791667
|
|
7 0.252234 3.163544
|
|
8 0.106579 -1.697757
|
|
D 7
|
|
1 1.291237 -0.081526
|
|
2 0.620118 0.242122
|
|
3 0.245894 0.363230
|
|
4 0.100378 0.363001
|
|
5 0.043471 0.279462
|
|
6 0.019366 0.080598
|
|
7 0.005614 0.001495
|
|
D 7
|
|
1 1.291237 -0.226381
|
|
2 0.620118 0.924147
|
|
3 0.245894 0.238044
|
|
4 0.100378 -0.428248
|
|
5 0.043471 -0.294578
|
|
6 0.019366 -0.098393
|
|
7 0.005614 0.000523
|
|
S 1
|
|
1 0.044672 1.000000
|
|
P 1
|
|
1 0.148023 1.000000
|
|
D 1
|
|
1 0.280688 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Cs','CESIUM
|
|
S 8
|
|
1 8.550325 -0.029241
|
|
2 5.842621 0.098301
|
|
3 1.648331 -0.489131
|
|
4 0.671392 -0.089889
|
|
5 0.400830 0.851669
|
|
6 0.172129 0.479902
|
|
7 0.027883 0.010125
|
|
8 0.012661 -0.003102
|
|
S 8
|
|
1 8.550325 0.007746
|
|
2 5.842621 -0.027891
|
|
3 1.648331 0.158615
|
|
4 0.671392 0.012978
|
|
5 0.400830 -0.331365
|
|
6 0.172129 -0.288264
|
|
7 0.027883 0.824514
|
|
8 0.012661 0.326060
|
|
S 8
|
|
1 8.550325 -0.090949
|
|
2 5.842621 0.250139
|
|
3 1.648331 -1.343357
|
|
4 0.671392 2.095624
|
|
5 0.400830 0.865253
|
|
6 0.172129 -2.085356
|
|
7 0.027883 0.323332
|
|
8 0.012661 0.213379
|
|
P 7
|
|
1 5.889092 -0.000325
|
|
2 3.217760 0.082741
|
|
3 2.244936 -0.211311
|
|
4 0.872867 -0.117777
|
|
5 0.570741 0.476090
|
|
6 0.245890 0.583238
|
|
7 0.102479 0.177461
|
|
P 7
|
|
1 5.889092 0.005847
|
|
2 3.217760 -0.189345
|
|
3 2.244936 0.461426
|
|
4 0.872867 0.084312
|
|
5 0.570741 -1.477717
|
|
6 0.245890 0.496504
|
|
7 0.102479 0.743335
|
|
P 7
|
|
1 5.889092 0.006016
|
|
2 3.217760 -0.338322
|
|
3 2.244936 0.938988
|
|
4 0.872867 -1.750300
|
|
5 0.570741 -0.125834
|
|
6 0.245890 2.355014
|
|
7 0.102479 -1.617844
|
|
D 6
|
|
1 2.495395 0.022198
|
|
2 1.888219 -0.045568
|
|
3 0.402947 0.182091
|
|
4 0.060596 0.380572
|
|
5 0.023404 0.370509
|
|
6 0.009039 0.408565
|
|
D 6
|
|
1 2.495395 0.017088
|
|
2 1.888219 -0.103040
|
|
3 0.402947 0.996033
|
|
4 0.060596 0.008025
|
|
5 0.023404 -0.220790
|
|
6 0.009039 -0.121410
|
|
S 1
|
|
1 0.070711 1.000000
|
|
P 1
|
|
1 0.172591 1.000000
|
|
D 1
|
|
1 0.227673 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Ca','CALCIUM
|
|
S 8
|
|
1 13.477361 -0.068812
|
|
2 10.366318 0.195841
|
|
3 4.451759 -0.499643
|
|
4 1.034535 0.486822
|
|
5 0.564680 0.488475
|
|
6 0.301117 0.248699
|
|
7 0.067769 0.012110
|
|
8 0.026665 0.000284
|
|
S 8
|
|
1 13.477361 0.015699
|
|
2 10.366318 -0.049635
|
|
3 4.451759 0.145436
|
|
4 1.034535 -0.147502
|
|
5 0.564680 -0.288572
|
|
6 0.301117 -0.173348
|
|
7 0.067769 0.762592
|
|
8 0.026665 0.417691
|
|
S 8
|
|
1 13.477361 -0.006948
|
|
2 10.366318 0.056970
|
|
3 4.451759 -0.266642
|
|
4 1.034535 0.537766
|
|
5 0.564680 0.557346
|
|
6 0.301117 -0.600386
|
|
7 0.067769 -1.666858
|
|
8 0.026665 1.730097
|
|
P 7
|
|
1 7.675629 0.027362
|
|
2 5.900655 -0.084484
|
|
3 2.665766 -0.076649
|
|
4 2.044642 0.276402
|
|
5 0.918736 0.457956
|
|
6 0.421800 0.386995
|
|
7 0.176537 0.089635
|
|
P 7
|
|
1 7.675629 -0.006243
|
|
2 5.900655 0.048318
|
|
3 2.665766 0.507648
|
|
4 2.044642 -1.036016
|
|
5 0.918736 -0.312149
|
|
6 0.421800 0.190137
|
|
7 0.176537 0.856880
|
|
P 7
|
|
1 7.675629 -0.143357
|
|
2 5.900655 0.357390
|
|
3 2.665766 -0.230640
|
|
4 2.044642 -0.669554
|
|
5 0.918736 -0.480028
|
|
6 0.421800 2.213388
|
|
7 0.176537 -1.590456
|
|
D 6
|
|
1 5.262963 0.040805
|
|
2 2.239047 0.180718
|
|
3 0.848828 0.299968
|
|
4 0.301758 0.306863
|
|
5 0.100864 0.372598
|
|
6 0.032751 0.268735
|
|
D 6
|
|
1 5.262963 0.038233
|
|
2 2.239047 0.386451
|
|
3 0.848828 0.541224
|
|
4 0.301758 -0.149400
|
|
5 0.100864 -0.398345
|
|
6 0.032751 -0.278415
|
|
S 1
|
|
1 0.026301 1.000000
|
|
P 1
|
|
1 0.027772 1.000000
|
|
D 1
|
|
1 0.053700 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Na','SODIUM
|
|
S 6
|
|
1 1.478260 0.016543
|
|
2 0.730245 -0.070302
|
|
3 0.310223 -0.112523
|
|
4 0.092031 0.249490
|
|
5 0.043335 -0.049536
|
|
6 0.019667 0.919011
|
|
S 6
|
|
1 1.478260 0.047476
|
|
2 0.730245 -0.203137
|
|
3 0.310223 -0.054702
|
|
4 0.092031 0.305867
|
|
5 0.043335 1.913205
|
|
6 0.019667 -1.942172
|
|
P 6
|
|
1 1.191176 0.008098
|
|
2 0.688275 -0.046550
|
|
3 0.158308 -0.009617
|
|
4 0.094423 0.244709
|
|
5 0.036269 0.617743
|
|
6 0.014748 0.251068
|
|
S 1
|
|
1 0.023070 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'Be','BERYLLIUM
|
|
S 6
|
|
1 1.534946 0.031822
|
|
2 1.126766 -0.284692
|
|
3 0.791542 0.134293
|
|
4 0.178640 0.447713
|
|
5 0.073776 0.501301
|
|
6 0.032780 0.143845
|
|
S 6
|
|
1 1.534946 0.371714
|
|
2 1.126766 -1.460040
|
|
3 0.791542 1.125926
|
|
4 0.178640 1.598045
|
|
5 0.073776 -1.306671
|
|
6 0.032780 -0.328239
|
|
P 3
|
|
1 3.619000 0.029105
|
|
2 0.711000 0.169466
|
|
3 0.195100 0.512969
|
|
S 1
|
|
1 0.058900 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'K','POTASSIUM
|
|
S 8
|
|
1 12.069048 -0.070763
|
|
2 9.279420 0.193428
|
|
3 3.843824 -0.493653
|
|
4 0.980495 0.365802
|
|
5 0.507987 0.597102
|
|
6 0.235140 0.269210
|
|
7 0.038580 0.004569
|
|
8 0.016566 -0.001158
|
|
S 8
|
|
1 12.069048 0.013322
|
|
2 9.279420 -0.039190
|
|
3 3.843824 0.111796
|
|
4 0.980495 -0.089775
|
|
5 0.507987 -0.205832
|
|
6 0.235140 -0.178814
|
|
7 0.038580 0.722698
|
|
8 0.016566 0.404078
|
|
S 8
|
|
1 12.069048 -0.070942
|
|
2 9.279420 0.237264
|
|
3 3.843824 -0.832982
|
|
4 0.980495 2.382744
|
|
5 0.507987 -0.673282
|
|
6 0.235140 -1.321024
|
|
7 0.038580 0.256722
|
|
8 0.016566 0.200108
|
|
P 7
|
|
1 7.064005 0.026186
|
|
2 5.416953 -0.071147
|
|
3 2.711517 -0.143338
|
|
4 2.078824 0.267792
|
|
5 0.854092 0.438107
|
|
6 0.374019 0.435410
|
|
7 0.154283 0.129704
|
|
P 7
|
|
1 7.064005 -0.020278
|
|
2 5.416953 0.058346
|
|
3 2.711517 0.636570
|
|
4 2.078824 -1.049953
|
|
5 0.854092 -0.752403
|
|
6 0.374019 0.731023
|
|
7 0.154283 0.490763
|
|
P 7
|
|
1 7.064005 0.056535
|
|
2 5.416953 -0.182992
|
|
3 2.711517 -0.820658
|
|
4 2.078824 2.129538
|
|
5 0.854092 -0.701656
|
|
6 0.374019 -1.213006
|
|
7 0.154283 1.325680
|
|
D 6
|
|
1 2.800270 0.032813
|
|
2 0.814743 0.081949
|
|
3 0.214162 0.087435
|
|
4 0.052469 0.259192
|
|
5 0.016177 0.660947
|
|
6 0.005297 0.221836
|
|
D 6
|
|
1 2.800270 0.280064
|
|
2 0.814743 0.749156
|
|
3 0.214162 0.132601
|
|
4 0.052469 -0.071315
|
|
5 0.016177 -0.117915
|
|
6 0.005297 -0.046267
|
|
S 1
|
|
1 0.018206 1.000000
|
|
P 1
|
|
1 0.174519 1.000000
|
|
D 1
|
|
1 0.070000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(6,'He','HELIUM
|
|
S 6
|
|
1 14.724593 0.035459
|
|
2 5.876024 0.096816
|
|
3 2.184104 0.214521
|
|
4 0.859307 0.340033
|
|
5 0.346900 0.349025
|
|
6 0.140004 0.133138
|
|
S 6
|
|
1 14.724593 -0.057627
|
|
2 5.876024 -0.205015
|
|
3 2.184104 -0.625120
|
|
4 0.859307 -0.249861
|
|
5 0.346900 0.718294
|
|
6 0.140004 0.368902
|
|
S 1
|
|
1 0.297600 1.000000
|
|
P 1
|
|
1 1.275000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Li','LITHIUM
|
|
S 6
|
|
1 1.865990 0.005887
|
|
2 0.725995 -0.057751
|
|
3 0.309251 -0.111789
|
|
4 0.110313 0.361605
|
|
5 0.048874 -0.241554
|
|
6 0.021768 1.027902
|
|
S 6
|
|
1 1.865990 0.021568
|
|
2 0.725995 -0.162539
|
|
3 0.309251 0.000231
|
|
4 0.110313 0.104303
|
|
5 0.048874 2.112288
|
|
6 0.021768 -1.974803
|
|
S 6
|
|
1 1.865990 -0.030846
|
|
2 0.725995 0.243037
|
|
3 0.309251 0.304338
|
|
4 0.110313 -3.800734
|
|
5 0.048874 5.123011
|
|
6 0.021768 -2.224756
|
|
S 1
|
|
1 0.028050 1.000000
|
|
P 3
|
|
1 1.534000 0.022786
|
|
2 0.274900 0.139102
|
|
3 0.073620 0.500375
|
|
P 1
|
|
1 0.024030 1.000000
|
|
D 1
|
|
1 0.123900 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Co','COBALT
|
|
S 8
|
|
1 27.936522 -0.007474
|
|
2 14.938011 0.211936
|
|
3 9.769645 -0.533263
|
|
4 2.251871 0.534471
|
|
5 1.088580 0.536750
|
|
6 0.516218 0.148044
|
|
7 0.106962 0.006975
|
|
8 0.038033 0.001213
|
|
S 8
|
|
1 27.936522 -0.000439
|
|
2 14.938011 -0.040887
|
|
3 9.769645 0.123856
|
|
4 2.251871 -0.148786
|
|
5 1.088580 -0.279173
|
|
6 0.516218 -0.040667
|
|
7 0.106962 0.707853
|
|
8 0.038033 0.405219
|
|
S 8
|
|
1 27.936522 -0.033770
|
|
2 14.938011 0.003260
|
|
3 9.769645 0.314156
|
|
4 2.251871 -1.179802
|
|
5 1.088580 -0.118347
|
|
6 0.516218 1.122775
|
|
7 0.106962 0.645616
|
|
8 0.038033 -1.134673
|
|
S 8
|
|
1 27.936522 0.089581
|
|
2 14.938011 -0.217837
|
|
3 9.769645 -0.222945
|
|
4 2.251871 2.575928
|
|
5 1.088580 -2.608916
|
|
6 0.516218 -0.032275
|
|
7 0.106962 1.752589
|
|
8 0.038033 -1.413735
|
|
S 1
|
|
1 0.019000 1.000000
|
|
P 7
|
|
1 16.310172 0.017617
|
|
2 12.545701 -0.067242
|
|
3 4.409154 0.253781
|
|
4 2.172600 0.411786
|
|
5 1.075832 0.341583
|
|
6 0.516678 0.127173
|
|
7 0.205354 0.011320
|
|
P 7
|
|
1 16.310172 -0.013146
|
|
2 12.545701 0.059393
|
|
3 4.409154 -0.315138
|
|
4 2.172600 -0.308179
|
|
5 1.075832 0.062335
|
|
6 0.516678 0.340591
|
|
7 0.205354 0.413074
|
|
P 7
|
|
1 16.310172 0.018811
|
|
2 12.545701 -0.108632
|
|
3 4.409154 0.716760
|
|
4 2.172600 0.369047
|
|
5 1.075832 -0.842825
|
|
6 0.516678 -0.484736
|
|
7 0.205354 0.342593
|
|
P 7
|
|
1 16.310172 0.104869
|
|
2 12.545701 -0.044141
|
|
3 4.409154 -1.507678
|
|
4 2.172600 1.329327
|
|
5 1.075832 0.865088
|
|
6 0.516678 -1.274437
|
|
7 0.205354 -0.486830
|
|
P 1
|
|
1 0.100000 1.000000
|
|
D 6
|
|
1 11.521032 0.083231
|
|
2 5.442077 0.265686
|
|
3 2.289843 0.343942
|
|
4 0.941792 0.336784
|
|
5 0.366714 0.239213
|
|
6 0.129496 0.088039
|
|
D 6
|
|
1 11.521032 -0.093570
|
|
2 5.442077 -0.352010
|
|
3 2.289843 -0.326266
|
|
4 0.941792 0.155939
|
|
5 0.366714 0.494779
|
|
6 0.129496 0.346994
|
|
D 6
|
|
1 11.521032 -0.106734
|
|
2 5.442077 -0.533766
|
|
3 2.289843 0.015711
|
|
4 0.941792 0.816938
|
|
5 0.366714 -0.104448
|
|
6 0.129496 -0.595625
|
|
D 1
|
|
1 0.065000 1.000000
|
|
F 1
|
|
1 1.323864 1.000000
|
|
F 1
|
|
1 4.794396 1.000000
|
|
G 1
|
|
1 3.912260 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Sr','STRONTIUM
|
|
S 9
|
|
1 12.537926 0.056019
|
|
2 9.644559 -0.319559
|
|
3 7.418891 0.496897
|
|
4 3.106116 -0.693521
|
|
5 0.731407 0.559915
|
|
6 0.421768 0.476488
|
|
7 0.236198 0.239153
|
|
8 0.057380 0.010270
|
|
9 0.023248 0.000444
|
|
S 9
|
|
1 12.537926 -0.009645
|
|
2 9.644559 0.074660
|
|
3 7.418891 -0.133872
|
|
4 3.106116 0.221481
|
|
5 0.731407 -0.178482
|
|
6 0.421768 -0.367483
|
|
7 0.236198 -0.143888
|
|
8 0.057380 0.819749
|
|
9 0.023248 0.378443
|
|
S 9
|
|
1 12.537926 -0.016059
|
|
2 9.644559 -0.036282
|
|
3 7.418891 0.162875
|
|
4 3.106116 -0.403863
|
|
5 0.731407 0.657318
|
|
6 0.421768 0.725036
|
|
7 0.236198 -0.864069
|
|
8 0.057380 -1.614344
|
|
9 0.023248 1.741258
|
|
S 9
|
|
1 12.537926 -0.125134
|
|
2 9.644559 0.156435
|
|
3 7.418891 0.213703
|
|
4 3.106116 -1.061274
|
|
5 0.731407 4.359650
|
|
6 0.421768 -3.467142
|
|
7 0.236198 -0.891330
|
|
8 0.057380 2.086032
|
|
9 0.023248 -1.282998
|
|
P 8
|
|
1 8.031300 -0.027375
|
|
2 6.169712 0.134451
|
|
3 4.737447 -0.141446
|
|
4 2.557380 -0.288234
|
|
5 1.958905 0.251489
|
|
6 0.755919 0.484837
|
|
7 0.346062 0.478923
|
|
8 0.144393 0.116113
|
|
P 8
|
|
1 8.031300 -0.076563
|
|
2 6.169712 0.260116
|
|
3 4.737447 -0.361526
|
|
4 2.557380 1.223168
|
|
5 1.958905 -1.150741
|
|
6 0.755919 -0.648497
|
|
7 0.346062 0.005398
|
|
8 0.144393 1.027073
|
|
P 8
|
|
1 8.031300 0.054262
|
|
2 6.169712 -0.233234
|
|
3 4.737447 0.166259
|
|
4 2.557380 1.433437
|
|
5 1.958905 -1.749155
|
|
6 0.755919 -1.304300
|
|
7 0.346062 2.787813
|
|
8 0.144393 -1.637281
|
|
P 8
|
|
1 8.031300 0.443890
|
|
2 6.169712 -1.457695
|
|
3 4.737447 1.808789
|
|
4 2.557380 -7.120063
|
|
5 1.958905 9.464353
|
|
6 0.755919 -5.409259
|
|
7 0.346062 3.647445
|
|
8 0.144393 -1.200652
|
|
D 7
|
|
1 2.597486 -0.123249
|
|
2 2.259068 0.131478
|
|
3 0.851914 0.183936
|
|
4 0.374411 0.259131
|
|
5 0.151068 0.324639
|
|
6 0.058848 0.377687
|
|
7 0.022210 0.198546
|
|
D 7
|
|
1 2.597486 -0.393968
|
|
2 2.259068 0.421141
|
|
3 0.851914 0.667093
|
|
4 0.374411 0.283968
|
|
5 0.151068 -0.248146
|
|
6 0.058848 -0.332207
|
|
7 0.022210 -0.173660
|
|
D 7
|
|
1 2.597486 1.630523
|
|
2 2.259068 -2.017227
|
|
3 0.851914 -0.676016
|
|
4 0.374411 1.147224
|
|
5 0.151068 0.051300
|
|
6 0.058848 -0.345399
|
|
7 0.022210 -0.207316
|
|
S 1
|
|
1 0.018536 1.000000
|
|
P 1
|
|
1 0.206837 1.000000
|
|
D 1
|
|
1 0.434602 1.000000
|
|
F 1
|
|
1 0.988286 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Mg','MAGNESIUM
|
|
S 6
|
|
1 1.478260 0.044288
|
|
2 0.730245 -0.302453
|
|
3 0.310223 0.115083
|
|
4 0.092031 0.665354
|
|
5 0.043335 0.341308
|
|
6 0.019667 0.055695
|
|
S 6
|
|
1 1.478260 0.125665
|
|
2 0.730245 -0.856674
|
|
3 0.310223 1.205157
|
|
4 0.092031 1.223081
|
|
5 0.043335 -1.734563
|
|
6 0.019667 0.022266
|
|
S 6
|
|
1 1.478260 0.008241
|
|
2 0.730245 -1.118360
|
|
3 0.310223 3.295080
|
|
4 0.092031 -4.237659
|
|
5 0.043335 2.590640
|
|
6 0.019667 -0.070145
|
|
P 6
|
|
1 1.152482 -0.033073
|
|
2 0.480621 -0.143375
|
|
3 0.284194 0.316043
|
|
4 0.114904 0.557585
|
|
5 0.060492 0.303614
|
|
6 0.018183 0.021914
|
|
P 6
|
|
1 1.152482 -0.091813
|
|
2 0.480621 -0.493346
|
|
3 0.284194 1.772705
|
|
4 0.114904 -0.358226
|
|
5 0.060492 -0.751459
|
|
6 0.018183 -0.035985
|
|
S 1
|
|
1 0.039990 1.000000
|
|
D 1
|
|
1 0.187000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Fe','IRON
|
|
S 8
|
|
1 25.882657 -0.010318
|
|
2 14.037755 0.230364
|
|
3 9.007794 -0.566551
|
|
4 2.068350 0.544437
|
|
5 0.993498 0.540001
|
|
6 0.471151 0.143115
|
|
7 0.102489 0.007386
|
|
8 0.036902 0.001869
|
|
S 8
|
|
1 25.882657 0.000341
|
|
2 14.037755 -0.047646
|
|
3 9.007794 0.136465
|
|
4 2.068350 -0.153371
|
|
5 0.993498 -0.288555
|
|
6 0.471151 -0.044212
|
|
7 0.102489 0.704768
|
|
8 0.036902 0.415407
|
|
S 8
|
|
1 25.882657 -0.030967
|
|
2 14.037755 -0.034192
|
|
3 9.007794 0.383443
|
|
4 2.068350 -1.259192
|
|
5 0.993498 -0.098913
|
|
6 0.471151 1.194321
|
|
7 0.102489 0.555024
|
|
8 0.036902 -1.077563
|
|
S 8
|
|
1 25.882657 0.429968
|
|
2 14.037755 -1.786544
|
|
3 9.007794 1.482641
|
|
4 2.068350 2.684004
|
|
5 0.993498 -6.152490
|
|
6 0.471151 4.806621
|
|
7 0.102489 -2.134831
|
|
8 0.036902 0.805728
|
|
S 1
|
|
1 0.017500 1.000000
|
|
P 7
|
|
1 16.659389 0.007223
|
|
2 10.450653 -0.070315
|
|
3 4.183289 0.229161
|
|
4 2.117962 0.393199
|
|
5 1.064494 0.361596
|
|
6 0.514743 0.154139
|
|
7 0.210442 0.016498
|
|
P 7
|
|
1 16.659389 -0.005560
|
|
2 10.450653 0.063506
|
|
3 4.183289 -0.276956
|
|
4 2.117962 -0.321479
|
|
5 1.064494 -0.004808
|
|
6 0.514743 0.330833
|
|
7 0.210442 0.357095
|
|
P 7
|
|
1 16.659389 0.008185
|
|
2 10.450653 -0.125348
|
|
3 4.183289 0.657186
|
|
4 2.117962 0.505908
|
|
5 1.064494 -0.773757
|
|
6 0.514743 -0.592779
|
|
7 0.210442 0.185315
|
|
P 7
|
|
1 16.659389 0.037533
|
|
2 10.450653 0.089805
|
|
3 4.183289 -1.569597
|
|
4 2.117962 1.106861
|
|
5 1.064494 1.129157
|
|
6 0.514743 -1.167998
|
|
7 0.210442 -0.795499
|
|
P 1
|
|
1 0.105000 1.000000
|
|
D 6
|
|
1 10.232413 0.081591
|
|
2 4.841151 0.263190
|
|
3 2.039827 0.342856
|
|
4 0.840565 0.338326
|
|
5 0.328485 0.240730
|
|
6 0.116926 0.088375
|
|
D 6
|
|
1 10.232413 -0.086500
|
|
2 4.841151 -0.339738
|
|
3 2.039827 -0.328882
|
|
4 0.840565 0.130025
|
|
5 0.328485 0.494941
|
|
6 0.116926 0.365933
|
|
D 6
|
|
1 10.232413 -0.101424
|
|
2 4.841151 -0.548492
|
|
3 2.039827 -0.002091
|
|
4 0.840565 0.828457
|
|
5 0.328485 -0.088206
|
|
6 0.116926 -0.590958
|
|
D 1
|
|
1 0.058000 1.000000
|
|
F 1
|
|
1 1.340407 1.000000
|
|
F 1
|
|
1 4.502410 1.000000
|
|
G 1
|
|
1 3.599562 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Sc','SCANDIUM
|
|
S 8
|
|
1 14.340060 -0.078031
|
|
2 11.030816 0.229159
|
|
3 4.956052 -0.556010
|
|
4 1.248420 0.513414
|
|
5 0.625736 0.556322
|
|
6 0.308962 0.184934
|
|
7 0.068006 0.010551
|
|
8 0.026968 0.000963
|
|
S 8
|
|
1 14.340060 0.015177
|
|
2 11.030816 -0.051889
|
|
3 4.956052 0.149051
|
|
4 1.248420 -0.139407
|
|
5 0.625736 -0.321755
|
|
6 0.308962 -0.099731
|
|
7 0.068006 0.761949
|
|
8 0.026968 0.371138
|
|
S 8
|
|
1 14.340060 0.003597
|
|
2 11.030816 -0.098568
|
|
3 4.956052 0.506582
|
|
4 1.248420 -1.247846
|
|
5 0.625736 -0.404928
|
|
6 0.308962 1.402576
|
|
7 0.068006 0.684129
|
|
8 0.026968 -1.278781
|
|
S 8
|
|
1 14.340060 0.079407
|
|
2 11.030816 -0.000908
|
|
3 4.956052 -0.688282
|
|
4 1.248420 3.365983
|
|
5 0.625736 -3.459386
|
|
6 0.308962 0.232684
|
|
7 0.068006 2.050467
|
|
8 0.026968 -1.871192
|
|
S 1
|
|
1 0.013500 1.000000
|
|
P 7
|
|
1 8.073316 0.035772
|
|
2 6.208610 -0.112134
|
|
3 2.639156 -0.017985
|
|
4 2.025978 0.305032
|
|
5 0.948129 0.463364
|
|
6 0.437784 0.333596
|
|
7 0.182729 0.065347
|
|
P 7
|
|
1 8.073316 -0.040371
|
|
2 6.208610 0.118321
|
|
3 2.639156 -0.017375
|
|
4 2.025978 -0.338425
|
|
5 0.948129 -0.383677
|
|
6 0.437784 0.290556
|
|
7 0.182729 0.203590
|
|
P 7
|
|
1 8.073316 -0.055793
|
|
2 6.208610 0.190050
|
|
3 2.639156 0.164316
|
|
4 2.025978 -1.133656
|
|
5 0.948129 -0.037341
|
|
6 0.437784 1.022948
|
|
7 0.182729 0.378815
|
|
P 7
|
|
1 8.073316 -0.081070
|
|
2 6.208610 0.378559
|
|
3 2.639156 -1.343150
|
|
4 2.025978 -0.455800
|
|
5 0.948129 2.060607
|
|
6 0.437784 -0.266049
|
|
7 0.182729 -1.762004
|
|
P 1
|
|
1 0.090000 1.000000
|
|
D 6
|
|
1 5.791447 0.045257
|
|
2 2.648100 0.200610
|
|
3 1.104076 0.305670
|
|
4 0.436301 0.356715
|
|
5 0.162724 0.323528
|
|
6 0.056842 0.149427
|
|
D 6
|
|
1 5.791447 -0.033400
|
|
2 2.648100 -0.332413
|
|
3 1.104076 -0.461114
|
|
4 0.436301 0.070362
|
|
5 0.162724 0.460141
|
|
6 0.056842 0.360392
|
|
D 6
|
|
1 5.791447 0.018690
|
|
2 2.648100 -0.556953
|
|
3 1.104076 -0.168370
|
|
4 0.436301 0.895198
|
|
5 0.162724 -0.048136
|
|
6 0.056842 -0.615407
|
|
D 1
|
|
1 0.028000 1.000000
|
|
F 1
|
|
1 0.654700 1.000000
|
|
F 1
|
|
1 2.117017 1.000000
|
|
G 1
|
|
1 1.892014 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Zn','ZINC
|
|
S 8
|
|
1 22.307721 -0.035476
|
|
2 17.159785 0.368381
|
|
3 13.199835 -0.613613
|
|
4 2.677376 0.613159
|
|
5 1.184813 0.520106
|
|
6 0.467852 0.064820
|
|
7 0.148337 -0.003007
|
|
8 0.051068 0.002372
|
|
S 8
|
|
1 22.307721 -0.005048
|
|
2 17.159785 -0.052386
|
|
3 13.199835 0.128796
|
|
4 2.677376 -0.195106
|
|
5 1.184813 -0.277562
|
|
6 0.467852 -0.006175
|
|
7 0.148337 0.714318
|
|
8 0.051068 0.425003
|
|
S 8
|
|
1 22.307721 0.215443
|
|
2 17.159785 -0.424470
|
|
3 13.199835 0.062047
|
|
4 2.677376 0.883307
|
|
5 1.184813 -0.198460
|
|
6 0.467852 -0.488003
|
|
7 0.148337 -0.980381
|
|
8 0.051068 1.126140
|
|
S 8
|
|
1 22.307721 0.787030
|
|
2 17.159785 -1.868246
|
|
3 13.199835 0.890400
|
|
4 2.677376 2.170779
|
|
5 1.184813 -2.194257
|
|
6 0.467852 -0.370226
|
|
7 0.148337 1.610223
|
|
8 0.051068 -0.780105
|
|
S 1
|
|
1 0.025000 1.000000
|
|
P 7
|
|
1 21.442521 0.015147
|
|
2 16.493675 -0.059821
|
|
3 5.884905 0.248797
|
|
4 2.911305 0.405926
|
|
5 1.449559 0.344426
|
|
6 0.699905 0.132627
|
|
7 0.276113 0.011440
|
|
P 7
|
|
1 21.442521 -0.008913
|
|
2 16.493675 0.056732
|
|
3 5.884905 -0.378364
|
|
4 2.911305 -0.323737
|
|
5 1.449559 0.120265
|
|
6 0.699905 0.390628
|
|
7 0.276113 0.317217
|
|
P 7
|
|
1 21.442521 0.002837
|
|
2 16.493675 -0.076615
|
|
3 5.884905 0.684701
|
|
4 2.911305 0.341587
|
|
5 1.449559 -0.832886
|
|
6 0.699905 -0.415762
|
|
7 0.276113 0.243662
|
|
P 7
|
|
1 21.442521 0.122936
|
|
2 16.493675 -0.075150
|
|
3 5.884905 -1.440238
|
|
4 2.911305 1.250002
|
|
5 1.449559 0.855954
|
|
6 0.699905 -1.113359
|
|
7 0.276113 -0.781070
|
|
P 1
|
|
1 0.140000 1.000000
|
|
D 6
|
|
1 16.423495 0.069648
|
|
2 8.076103 0.254450
|
|
3 3.561545 0.331895
|
|
4 1.522508 0.336792
|
|
5 0.618350 0.249702
|
|
6 0.226736 0.092431
|
|
D 6
|
|
1 16.423495 -0.096634
|
|
2 8.076103 -0.394295
|
|
3 3.561545 -0.368146
|
|
4 1.522508 0.225925
|
|
5 0.618350 0.518695
|
|
6 0.226736 0.251161
|
|
D 6
|
|
1 16.423495 -0.091934
|
|
2 8.076103 -0.582693
|
|
3 3.561545 0.115688
|
|
4 1.522508 0.873563
|
|
5 0.618350 -0.287109
|
|
6 0.226736 -0.552124
|
|
D 1
|
|
1 0.114000 1.000000
|
|
F 1
|
|
1 1.898865 1.000000
|
|
F 1
|
|
1 6.762493 1.000000
|
|
G 1
|
|
1 5.417927 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'V','VANADIUM
|
|
S 8
|
|
1 18.360298 -0.023212
|
|
2 11.577461 0.200288
|
|
3 6.390046 -0.554320
|
|
4 1.528787 0.565283
|
|
5 0.728830 0.543474
|
|
6 0.349741 0.134989
|
|
7 0.084685 0.008039
|
|
8 0.031952 0.002293
|
|
S 8
|
|
1 18.360298 0.002873
|
|
2 11.577461 -0.043911
|
|
3 6.390046 0.144148
|
|
4 1.528787 -0.165823
|
|
5 0.728830 -0.313756
|
|
6 0.349741 -0.055699
|
|
7 0.084685 0.717312
|
|
8 0.031952 0.416763
|
|
S 8
|
|
1 18.360298 -0.031819
|
|
2 11.577461 -0.046029
|
|
3 6.390046 0.462693
|
|
4 1.528787 -1.442433
|
|
5 0.728830 -0.000277
|
|
6 0.349741 1.287516
|
|
7 0.084685 0.431527
|
|
8 0.031952 -1.042715
|
|
S 8
|
|
1 18.360298 0.122350
|
|
2 11.577461 -0.172159
|
|
3 6.390046 -0.404415
|
|
4 1.528787 3.033929
|
|
5 0.728830 -3.605592
|
|
6 0.349741 0.680494
|
|
7 0.084685 1.789742
|
|
8 0.031952 -1.637100
|
|
S 1
|
|
1 0.016000 1.000000
|
|
P 7
|
|
1 13.883264 0.003648
|
|
2 6.174000 -0.175046
|
|
3 4.772897 0.155473
|
|
4 2.182411 0.346594
|
|
5 1.049492 0.443410
|
|
6 0.492680 0.263803
|
|
7 0.206309 0.042826
|
|
P 7
|
|
1 13.883264 -0.004258
|
|
2 6.174000 0.186132
|
|
3 4.772897 -0.192145
|
|
4 2.182411 -0.384477
|
|
5 1.049492 -0.232167
|
|
6 0.492680 0.303537
|
|
7 0.206309 0.264620
|
|
P 7
|
|
1 13.883264 0.007159
|
|
2 6.174000 -0.382858
|
|
3 4.772897 0.418004
|
|
4 2.182411 0.934866
|
|
5 1.049492 -0.287782
|
|
6 0.492680 -0.927823
|
|
7 0.206309 -0.149248
|
|
P 7
|
|
1 13.883264 -0.029428
|
|
2 6.174000 1.279254
|
|
3 4.772897 -1.988262
|
|
4 2.182411 -0.569290
|
|
5 1.049492 2.090593
|
|
6 0.492680 -0.734301
|
|
7 0.206309 -1.405388
|
|
P 1
|
|
1 0.100000 1.000000
|
|
D 6
|
|
1 7.384196 0.067593
|
|
2 3.350355 0.246802
|
|
3 1.398721 0.336404
|
|
4 0.571472 0.349348
|
|
5 0.223722 0.260107
|
|
6 0.081466 0.096334
|
|
D 6
|
|
1 7.384196 -0.063942
|
|
2 3.350355 -0.348023
|
|
3 1.398721 -0.366609
|
|
4 0.571472 0.116939
|
|
5 0.223722 0.488920
|
|
6 0.081466 0.364762
|
|
D 6
|
|
1 7.384196 -0.044709
|
|
2 3.350355 -0.597343
|
|
3 1.398721 -0.033960
|
|
4 0.571472 0.882317
|
|
5 0.223722 -0.129939
|
|
6 0.081466 -0.587769
|
|
D 1
|
|
1 0.040000 1.000000
|
|
F 1
|
|
1 0.850084 1.000000
|
|
F 1
|
|
1 2.890823 1.000000
|
|
G 1
|
|
1 2.417118 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Ni','NICKEL
|
|
S 8
|
|
1 30.258290 -0.006754
|
|
2 15.329562 0.285782
|
|
3 10.827340 -0.617275
|
|
4 2.529540 0.528687
|
|
5 1.212611 0.546651
|
|
6 0.569930 0.153300
|
|
7 0.111595 0.006357
|
|
8 0.039214 0.000559
|
|
S 8
|
|
1 30.258290 -0.000711
|
|
2 15.329562 -0.052825
|
|
3 10.827340 0.134235
|
|
4 2.529540 -0.135340
|
|
5 1.212611 -0.276025
|
|
6 0.569930 -0.041762
|
|
7 0.111595 0.712058
|
|
8 0.039214 0.395186
|
|
S 8
|
|
1 30.258290 -0.028867
|
|
2 15.329562 -0.026894
|
|
3 10.827340 0.325312
|
|
4 2.529540 -1.017838
|
|
5 1.212611 -0.263044
|
|
6 0.569930 1.078192
|
|
7 0.111595 0.768498
|
|
8 0.039214 -1.218367
|
|
S 8
|
|
1 30.258290 0.077232
|
|
2 15.329562 -0.172441
|
|
3 10.827340 -0.285653
|
|
4 2.529540 2.483551
|
|
5 1.212611 -2.236910
|
|
6 0.569930 -0.309581
|
|
7 0.111595 1.731936
|
|
8 0.039214 -1.354586
|
|
P 7
|
|
1 17.542947 0.018554
|
|
2 13.493407 -0.069837
|
|
3 4.676387 0.282703
|
|
4 2.262485 0.422489
|
|
5 1.104951 0.325854
|
|
6 0.524422 0.107669
|
|
7 0.201013 0.008076
|
|
P 7
|
|
1 17.542947 -0.010625
|
|
2 13.493407 0.056656
|
|
3 4.676387 -0.349026
|
|
4 2.262485 -0.282173
|
|
5 1.104951 0.094042
|
|
6 0.524422 0.364373
|
|
7 0.201013 0.428117
|
|
P 7
|
|
1 17.542947 0.009328
|
|
2 13.493407 -0.094785
|
|
3 4.676387 0.767269
|
|
4 2.262485 0.264838
|
|
5 1.104951 -0.879272
|
|
6 0.524422 -0.391378
|
|
7 0.201013 0.416768
|
|
P 7
|
|
1 17.542947 -0.142759
|
|
2 13.493407 0.103869
|
|
3 4.676387 1.485555
|
|
4 2.262485 -1.470537
|
|
5 1.104951 -0.668792
|
|
6 0.524422 1.308684
|
|
7 0.201013 0.316027
|
|
P 1
|
|
1 0.100000 1.000000
|
|
D 6
|
|
1 12.226319 0.083677
|
|
2 5.865728 0.274473
|
|
3 2.498731 0.342297
|
|
4 1.032777 0.331910
|
|
5 0.402547 0.234937
|
|
6 0.141517 0.086590
|
|
D 6
|
|
1 12.226319 -0.097977
|
|
2 5.865728 -0.364843
|
|
3 2.498731 -0.311735
|
|
4 1.032777 0.173709
|
|
5 0.402547 0.495418
|
|
6 0.141517 0.335459
|
|
D 6
|
|
1 12.226319 -0.112487
|
|
2 5.865728 -0.533716
|
|
3 2.498731 0.049232
|
|
4 1.032777 0.800619
|
|
5 0.402547 -0.113290
|
|
6 0.141517 -0.599733
|
|
D 1
|
|
1 0.070000 1.000000
|
|
F 1
|
|
1 1.467198 1.000000
|
|
F 1
|
|
1 5.312151 1.000000
|
|
G 1
|
|
1 4.394273 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Rb','RUBIDIUM
|
|
S 8
|
|
1 9.767225 -0.072358
|
|
2 7.513250 0.179488
|
|
3 2.694294 -0.499645
|
|
4 0.633389 0.414757
|
|
5 0.409050 0.499081
|
|
6 0.201657 0.319280
|
|
7 0.034640 0.005694
|
|
8 0.015189 -0.001424
|
|
S 8
|
|
1 9.767225 0.016043
|
|
2 7.513250 -0.042332
|
|
3 2.694294 0.132859
|
|
4 0.633389 -0.129005
|
|
5 0.409050 -0.204416
|
|
6 0.201657 -0.199195
|
|
7 0.034640 0.750685
|
|
8 0.015189 0.388186
|
|
S 8
|
|
1 9.767225 -0.085889
|
|
2 7.513250 0.238678
|
|
3 2.694294 -0.867484
|
|
4 0.633389 3.599294
|
|
5 0.409050 -1.879202
|
|
6 0.201657 -1.295026
|
|
7 0.034640 0.244264
|
|
8 0.015189 0.243444
|
|
S 8
|
|
1 9.767225 -0.640259
|
|
2 7.513250 0.892788
|
|
3 2.694294 0.243552
|
|
4 0.633389 -8.466251
|
|
5 0.409050 12.435451
|
|
6 0.201657 -5.244962
|
|
7 0.034640 0.390300
|
|
8 0.015189 0.242031
|
|
P 7
|
|
1 6.343477 0.012668
|
|
2 4.879598 0.010587
|
|
3 3.131868 -0.146383
|
|
4 1.246199 0.088865
|
|
5 0.649813 0.443670
|
|
6 0.292612 0.483346
|
|
7 0.122257 0.137563
|
|
P 7
|
|
1 6.343477 0.028803
|
|
2 4.879598 -0.145777
|
|
3 3.131868 0.403476
|
|
4 1.246199 -0.503892
|
|
5 0.649813 -0.939167
|
|
6 0.292612 0.709793
|
|
7 0.122257 0.563643
|
|
P 7
|
|
1 6.343477 0.032476
|
|
2 4.879598 0.039075
|
|
3 3.131868 -0.486709
|
|
4 1.246199 1.556776
|
|
5 0.649813 -0.316928
|
|
6 0.292612 -1.802466
|
|
7 0.122257 1.538441
|
|
P 7
|
|
1 6.343477 -0.390373
|
|
2 4.879598 0.794580
|
|
3 3.131868 0.019154
|
|
4 1.246199 -3.704536
|
|
5 0.649813 5.636475
|
|
6 0.292612 -3.976681
|
|
7 0.122257 1.525905
|
|
D 6
|
|
1 3.634479 -0.002835
|
|
2 0.636322 0.095349
|
|
3 0.192312 0.121831
|
|
4 0.052088 0.294960
|
|
5 0.016287 0.635141
|
|
6 0.005344 0.190060
|
|
D 6
|
|
1 3.634479 -0.018264
|
|
2 0.636322 0.870358
|
|
3 0.192312 0.202742
|
|
4 0.052088 -0.103526
|
|
5 0.016287 -0.156987
|
|
6 0.005344 -0.054265
|
|
D 6
|
|
1 3.634479 -0.076942
|
|
2 0.636322 -0.840401
|
|
3 0.192312 1.314372
|
|
4 0.052088 -0.343322
|
|
5 0.016287 -0.031323
|
|
6 0.005344 -0.093352
|
|
S 1
|
|
1 0.398962 1.000000
|
|
P 1
|
|
1 0.248810 1.000000
|
|
D 1
|
|
1 0.376507 1.000000
|
|
F 1
|
|
1 0.821637 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Mn','MANGANESE
|
|
S 8
|
|
1 23.645068 -0.014659
|
|
2 13.462029 0.223661
|
|
3 8.212629 -0.564535
|
|
4 1.859943 0.554600
|
|
5 0.889754 0.534536
|
|
6 0.422560 0.142766
|
|
7 0.097455 0.004770
|
|
8 0.035595 0.000441
|
|
S 8
|
|
1 23.645068 0.001613
|
|
2 13.462029 -0.047599
|
|
3 8.212629 0.136570
|
|
4 1.859943 -0.160624
|
|
5 0.889754 -0.264489
|
|
6 0.422560 -0.060593
|
|
7 0.097455 0.633136
|
|
8 0.035595 0.490003
|
|
S 8
|
|
1 23.645068 -0.040623
|
|
2 13.462029 -0.045716
|
|
3 8.212629 0.504797
|
|
4 1.859943 -1.831860
|
|
5 0.889754 0.491612
|
|
6 0.422560 1.193469
|
|
7 0.097455 0.124452
|
|
8 0.035595 -0.716669
|
|
S 8
|
|
1 23.645068 0.162229
|
|
2 13.462029 -0.409782
|
|
3 8.212629 -0.089043
|
|
4 1.859943 3.105762
|
|
5 0.889754 -4.484535
|
|
6 0.422560 1.708160
|
|
7 0.097455 1.307897
|
|
8 0.035595 -1.490146
|
|
S 1
|
|
1 0.018000 1.000000
|
|
P 7
|
|
1 17.803317 0.003171
|
|
2 8.834995 -0.080060
|
|
3 4.161340 0.185735
|
|
4 2.129196 0.375367
|
|
5 1.063713 0.388624
|
|
6 0.510141 0.192450
|
|
7 0.211302 0.026146
|
|
P 7
|
|
1 17.803317 -0.004080
|
|
2 8.834995 0.117011
|
|
3 4.161340 -0.361627
|
|
4 2.129196 -0.563508
|
|
5 1.063713 0.102395
|
|
6 0.510141 0.571356
|
|
7 0.211302 0.310046
|
|
P 7
|
|
1 17.803317 0.005030
|
|
2 8.834995 -0.156795
|
|
3 4.161340 0.602679
|
|
4 2.129196 0.513609
|
|
5 1.063713 -0.908215
|
|
6 0.510141 -0.418146
|
|
7 0.211302 0.371296
|
|
P 7
|
|
1 17.803317 0.014899
|
|
2 8.834995 0.225576
|
|
3 4.161340 -1.784375
|
|
4 2.129196 1.175073
|
|
5 1.063713 1.191127
|
|
6 0.510141 -1.327791
|
|
7 0.211302 -0.567365
|
|
P 1
|
|
1 0.105000 1.000000
|
|
D 6
|
|
1 9.253736 0.076285
|
|
2 4.363016 0.247722
|
|
3 1.834821 0.330050
|
|
4 0.756118 0.334518
|
|
5 0.296092 0.263545
|
|
6 0.106125 0.118241
|
|
D 6
|
|
1 9.253736 -0.085874
|
|
2 4.363016 -0.354436
|
|
3 1.834821 -0.361447
|
|
4 0.756118 0.126629
|
|
5 0.296092 0.481402
|
|
6 0.106125 0.347897
|
|
D 6
|
|
1 9.253736 -0.091633
|
|
2 4.363016 -0.585058
|
|
3 1.834821 0.047403
|
|
4 0.756118 0.839531
|
|
5 0.296092 -0.138765
|
|
6 0.106125 -0.544890
|
|
D 1
|
|
1 0.050000 1.000000
|
|
F 1
|
|
1 1.099800 1.000000
|
|
F 1
|
|
1 3.815756 1.000000
|
|
G 1
|
|
1 3.070103 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'H','HYDROGEN
|
|
S 6
|
|
1 6.359201 -0.004943
|
|
2 3.546637 0.049579
|
|
3 1.493442 0.037176
|
|
4 0.551948 0.287908
|
|
5 0.207203 0.009543
|
|
6 0.079234 0.770084
|
|
S 6
|
|
1 6.359201 -0.016672
|
|
2 3.546637 -0.005774
|
|
3 1.493442 -0.227982
|
|
4 0.551948 -0.285652
|
|
5 0.207203 -1.071579
|
|
6 0.079234 1.423767
|
|
S 6
|
|
1 6.359201 -0.018886
|
|
2 3.546637 -0.058854
|
|
3 1.493442 -0.556988
|
|
4 0.551948 -1.084022
|
|
5 0.207203 2.721525
|
|
6 0.079234 -1.458091
|
|
S 1
|
|
1 0.102700 1.000000
|
|
P 1
|
|
1 1.407000 1.000000
|
|
P 1
|
|
1 0.388000 1.000000
|
|
D 1
|
|
1 1.057000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Ba','BARIUM
|
|
S 9
|
|
1 7.668827 0.099903
|
|
2 5.899098 -0.539014
|
|
3 4.537768 0.789884
|
|
4 1.939767 -0.919853
|
|
5 0.485416 0.685412
|
|
6 0.316438 0.352069
|
|
7 0.191001 0.313113
|
|
8 0.046602 0.012071
|
|
9 0.019586 0.000195
|
|
S 9
|
|
1 7.668827 -0.020684
|
|
2 5.899098 0.142186
|
|
3 4.537768 -0.235880
|
|
4 1.939767 0.325146
|
|
5 0.485416 -0.241735
|
|
6 0.316438 -0.361947
|
|
7 0.191001 -0.195150
|
|
8 0.046602 0.854162
|
|
9 0.019586 0.372375
|
|
S 9
|
|
1 7.668827 -0.018216
|
|
2 5.899098 -0.083670
|
|
3 4.537768 0.274989
|
|
4 1.939767 -0.559768
|
|
5 0.485416 0.739773
|
|
6 0.316438 1.068059
|
|
7 0.191001 -1.183905
|
|
8 0.046602 -1.686402
|
|
9 0.019586 1.807458
|
|
S 9
|
|
1 7.668827 -0.160137
|
|
2 5.899098 0.132541
|
|
3 4.537768 0.413133
|
|
4 1.939767 -1.481466
|
|
5 0.485416 6.593089
|
|
6 0.316438 -5.746413
|
|
7 0.191001 -0.649048
|
|
8 0.046602 2.273219
|
|
9 0.019586 -1.391931
|
|
P 8
|
|
1 5.748216 -0.007820
|
|
2 4.359494 0.025098
|
|
3 2.694811 0.130142
|
|
4 2.054688 -0.371710
|
|
5 1.325476 0.045562
|
|
6 0.533933 0.512549
|
|
7 0.252234 0.522043
|
|
8 0.106579 0.115212
|
|
P 8
|
|
1 5.748216 -0.070208
|
|
2 4.359494 0.228384
|
|
3 2.694811 -1.018839
|
|
4 2.054688 1.622011
|
|
5 1.325476 -0.723284
|
|
6 0.533933 -0.759934
|
|
7 0.252234 -0.102172
|
|
8 0.106579 1.116375
|
|
P 8
|
|
1 5.748216 -0.020008
|
|
2 4.359494 0.102486
|
|
3 2.694811 -1.184510
|
|
4 2.054688 2.482766
|
|
5 1.325476 -1.525193
|
|
6 0.533933 -1.791667
|
|
7 0.252234 3.163544
|
|
8 0.106579 -1.697757
|
|
P 8
|
|
1 5.748216 0.441868
|
|
2 4.359494 -1.422805
|
|
3 2.694811 6.538463
|
|
4 2.054688 -12.051914
|
|
5 1.325476 10.226631
|
|
6 0.533933 -6.343621
|
|
7 0.252234 4.041302
|
|
8 0.106579 -1.253559
|
|
D 7
|
|
1 1.291237 -0.081526
|
|
2 0.620118 0.242122
|
|
3 0.245894 0.363230
|
|
4 0.100378 0.363001
|
|
5 0.043471 0.279462
|
|
6 0.019366 0.080598
|
|
7 0.005614 0.001495
|
|
D 7
|
|
1 1.291237 -0.226381
|
|
2 0.620118 0.924147
|
|
3 0.245894 0.238044
|
|
4 0.100378 -0.428248
|
|
5 0.043471 -0.294578
|
|
6 0.019366 -0.098393
|
|
7 0.005614 0.000523
|
|
D 7
|
|
1 1.291237 0.073354
|
|
2 0.620118 -1.374534
|
|
3 0.245894 1.685846
|
|
4 0.100378 -0.480729
|
|
5 0.043471 -0.254943
|
|
6 0.019366 -0.159212
|
|
7 0.005614 0.012185
|
|
S 1
|
|
1 0.044672 1.000000
|
|
P 1
|
|
1 0.148023 1.000000
|
|
D 1
|
|
1 0.280688 1.000000
|
|
F 1
|
|
1 0.719940 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Cu','COPPER
|
|
S 8
|
|
1 27.846787 -0.019337
|
|
2 21.420605 0.088614
|
|
3 10.537250 -0.355859
|
|
4 2.535596 0.538088
|
|
5 1.249684 0.511137
|
|
6 0.599846 0.147640
|
|
7 0.115508 0.005905
|
|
8 0.040127 0.000168
|
|
S 8
|
|
1 27.846787 -0.002653
|
|
2 21.420605 -0.007542
|
|
3 10.537250 0.079756
|
|
4 2.535596 -0.155301
|
|
5 1.249684 -0.253078
|
|
6 0.599846 -0.028168
|
|
7 0.115508 0.712360
|
|
8 0.040127 0.388847
|
|
S 8
|
|
1 27.846787 -0.108225
|
|
2 21.420605 0.155097
|
|
3 10.537250 0.156606
|
|
4 2.535596 -1.025066
|
|
5 1.249684 -0.115985
|
|
6 0.599846 0.963662
|
|
7 0.115508 0.819969
|
|
8 0.040127 -1.230596
|
|
S 8
|
|
1 27.846787 0.308358
|
|
2 21.420605 -0.499172
|
|
3 10.537250 -0.075195
|
|
4 2.535596 2.516321
|
|
5 1.249684 -2.492951
|
|
6 0.599846 -0.137030
|
|
7 0.115508 1.613150
|
|
8 0.040127 -1.236465
|
|
S 1
|
|
1 0.020000 1.000000
|
|
P 7
|
|
1 18.594006 0.003652
|
|
2 14.303011 -0.037076
|
|
3 5.631420 0.217120
|
|
4 2.683011 0.440973
|
|
5 1.258573 0.358723
|
|
6 0.574084 0.114846
|
|
7 0.209230 0.007316
|
|
P 7
|
|
1 18.594006 -0.005212
|
|
2 14.303011 0.047110
|
|
3 5.631420 -0.332863
|
|
4 2.683011 -0.357365
|
|
5 1.258573 0.140341
|
|
6 0.574084 0.398939
|
|
7 0.209230 0.415033
|
|
P 7
|
|
1 18.594006 0.004617
|
|
2 14.303011 -0.078992
|
|
3 5.631420 0.652499
|
|
4 2.683011 0.379411
|
|
5 1.258573 -0.901852
|
|
6 0.574084 -0.351232
|
|
7 0.209230 0.465721
|
|
P 7
|
|
1 18.594006 -0.097012
|
|
2 14.303011 0.041139
|
|
3 5.631420 1.373807
|
|
4 2.683011 -1.146739
|
|
5 1.258573 -0.893878
|
|
6 0.574084 1.379927
|
|
7 0.209230 0.241322
|
|
P 1
|
|
1 0.105000 1.000000
|
|
D 6
|
|
1 15.787287 0.084222
|
|
2 7.203213 0.255433
|
|
3 2.973606 0.349966
|
|
4 1.207024 0.341672
|
|
5 0.464046 0.241697
|
|
6 0.161015 0.092583
|
|
D 6
|
|
1 15.787287 -0.103533
|
|
2 7.203213 -0.358095
|
|
3 2.973606 -0.347318
|
|
4 1.207024 0.199302
|
|
5 0.464046 0.494175
|
|
6 0.161015 0.341900
|
|
D 6
|
|
1 15.787287 0.107244
|
|
2 7.203213 0.497247
|
|
3 2.973606 0.016638
|
|
4 1.207024 -0.888579
|
|
5 0.464046 0.062604
|
|
6 0.161015 0.701567
|
|
D 1
|
|
1 0.800000 1.000000
|
|
F 1
|
|
1 1.692330 1.000000
|
|
F 1
|
|
1 6.061546 1.000000
|
|
G 1
|
|
1 4.663832 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Cs','CESIUM
|
|
S 8
|
|
1 8.550325 -0.029241
|
|
2 5.842621 0.098301
|
|
3 1.648331 -0.489131
|
|
4 0.671392 -0.089889
|
|
5 0.400830 0.851669
|
|
6 0.172129 0.479902
|
|
7 0.027883 0.010125
|
|
8 0.012661 -0.003102
|
|
S 8
|
|
1 8.550325 0.007746
|
|
2 5.842621 -0.027891
|
|
3 1.648331 0.158615
|
|
4 0.671392 0.012978
|
|
5 0.400830 -0.331365
|
|
6 0.172129 -0.288264
|
|
7 0.027883 0.824514
|
|
8 0.012661 0.326060
|
|
S 8
|
|
1 8.550325 -0.090949
|
|
2 5.842621 0.250139
|
|
3 1.648331 -1.343357
|
|
4 0.671392 2.095624
|
|
5 0.400830 0.865253
|
|
6 0.172129 -2.085356
|
|
7 0.027883 0.323332
|
|
8 0.012661 0.213379
|
|
S 8
|
|
1 8.550325 0.004514
|
|
2 5.842621 0.127845
|
|
3 1.648331 -2.360678
|
|
4 0.671392 10.218845
|
|
5 0.400830 -11.064696
|
|
6 0.172129 3.633466
|
|
7 0.027883 0.018365
|
|
8 0.012661 -0.454664
|
|
P 7
|
|
1 5.889092 -0.000325
|
|
2 3.217760 0.082741
|
|
3 2.244936 -0.211311
|
|
4 0.872867 -0.117777
|
|
5 0.570741 0.476090
|
|
6 0.245890 0.583238
|
|
7 0.102479 0.177461
|
|
P 7
|
|
1 5.889092 0.005847
|
|
2 3.217760 -0.189345
|
|
3 2.244936 0.461426
|
|
4 0.872867 0.084312
|
|
5 0.570741 -1.477717
|
|
6 0.245890 0.496504
|
|
7 0.102479 0.743335
|
|
P 7
|
|
1 5.889092 0.006016
|
|
2 3.217760 -0.338322
|
|
3 2.244936 0.938988
|
|
4 0.872867 -1.750300
|
|
5 0.570741 -0.125834
|
|
6 0.245890 2.355014
|
|
7 0.102479 -1.617844
|
|
P 7
|
|
1 5.889092 0.041785
|
|
2 3.217760 -0.862073
|
|
3 2.244936 2.321945
|
|
4 0.872867 -8.889588
|
|
5 0.570741 10.274385
|
|
6 0.245890 -4.504365
|
|
7 0.102479 1.535194
|
|
D 6
|
|
1 2.495395 0.022198
|
|
2 1.888219 -0.045568
|
|
3 0.402947 0.182091
|
|
4 0.060596 0.380572
|
|
5 0.023404 0.370509
|
|
6 0.009039 0.408565
|
|
D 6
|
|
1 2.495395 0.017088
|
|
2 1.888219 -0.103040
|
|
3 0.402947 0.996033
|
|
4 0.060596 0.008025
|
|
5 0.023404 -0.220790
|
|
6 0.009039 -0.121410
|
|
D 6
|
|
1 2.495395 1.332417
|
|
2 1.888219 -1.771911
|
|
3 0.402947 -0.026731
|
|
4 0.060596 1.152020
|
|
5 0.023404 -0.978846
|
|
6 0.009039 0.085496
|
|
S 1
|
|
1 0.070711 1.000000
|
|
P 1
|
|
1 0.172591 1.000000
|
|
D 1
|
|
1 0.227673 1.000000
|
|
F 1
|
|
1 0.545984 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Ca','CALCIUM
|
|
S 8
|
|
1 13.477361 -0.068812
|
|
2 10.366318 0.195841
|
|
3 4.451759 -0.499643
|
|
4 1.034535 0.486822
|
|
5 0.564680 0.488475
|
|
6 0.301117 0.248699
|
|
7 0.067769 0.012110
|
|
8 0.026665 0.000284
|
|
S 8
|
|
1 13.477361 0.015699
|
|
2 10.366318 -0.049635
|
|
3 4.451759 0.145436
|
|
4 1.034535 -0.147502
|
|
5 0.564680 -0.288572
|
|
6 0.301117 -0.173348
|
|
7 0.067769 0.762592
|
|
8 0.026665 0.417691
|
|
S 8
|
|
1 13.477361 -0.006948
|
|
2 10.366318 0.056970
|
|
3 4.451759 -0.266642
|
|
4 1.034535 0.537766
|
|
5 0.564680 0.557346
|
|
6 0.301117 -0.600386
|
|
7 0.067769 -1.666858
|
|
8 0.026665 1.730097
|
|
S 8
|
|
1 13.477361 0.044286
|
|
2 10.366318 0.050856
|
|
3 4.451759 -0.712139
|
|
4 1.034535 3.410218
|
|
5 0.564680 -2.419355
|
|
6 0.301117 -1.067876
|
|
7 0.067769 1.860022
|
|
8 0.026665 -1.143686
|
|
P 7
|
|
1 7.675629 0.027362
|
|
2 5.900655 -0.084484
|
|
3 2.665766 -0.076649
|
|
4 2.044642 0.276402
|
|
5 0.918736 0.457956
|
|
6 0.421800 0.386995
|
|
7 0.176537 0.089635
|
|
P 7
|
|
1 7.675629 -0.006243
|
|
2 5.900655 0.048318
|
|
3 2.665766 0.507648
|
|
4 2.044642 -1.036016
|
|
5 0.918736 -0.312149
|
|
6 0.421800 0.190137
|
|
7 0.176537 0.856880
|
|
P 7
|
|
1 7.675629 -0.143357
|
|
2 5.900655 0.357390
|
|
3 2.665766 -0.230640
|
|
4 2.044642 -0.669554
|
|
5 0.918736 -0.480028
|
|
6 0.421800 2.213388
|
|
7 0.176537 -1.590456
|
|
P 7
|
|
1 7.675629 0.058709
|
|
2 5.900655 0.165904
|
|
3 2.665766 -0.848016
|
|
4 2.044642 -1.519120
|
|
5 0.918736 4.069132
|
|
6 0.421800 -3.376440
|
|
7 0.176537 1.237197
|
|
D 6
|
|
1 5.262963 0.040805
|
|
2 2.239047 0.180718
|
|
3 0.848828 0.299968
|
|
4 0.301758 0.306863
|
|
5 0.100864 0.372598
|
|
6 0.032751 0.268735
|
|
D 6
|
|
1 5.262963 0.038233
|
|
2 2.239047 0.386451
|
|
3 0.848828 0.541224
|
|
4 0.301758 -0.149400
|
|
5 0.100864 -0.398345
|
|
6 0.032751 -0.278415
|
|
D 6
|
|
1 5.262963 -0.005744
|
|
2 2.239047 -0.907685
|
|
3 0.848828 0.505431
|
|
4 0.301758 0.676700
|
|
5 0.100864 -0.408355
|
|
6 0.032751 -0.242543
|
|
S 1
|
|
1 0.026301 1.000000
|
|
P 1
|
|
1 0.027772 1.000000
|
|
D 1
|
|
1 0.053700 1.000000
|
|
F 1
|
|
1 0.150900 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Ti','TITANIUM
|
|
S 8
|
|
1 15.219933 -0.073265
|
|
2 11.699608 0.235541
|
|
3 5.687890 -0.550536
|
|
4 1.336288 0.594155
|
|
5 0.624474 0.540870
|
|
6 0.295808 0.112045
|
|
7 0.076436 0.007476
|
|
8 0.029425 0.002550
|
|
S 8
|
|
1 15.219933 0.013450
|
|
2 11.699608 -0.052264
|
|
3 5.687890 0.146213
|
|
4 1.336288 -0.175669
|
|
5 0.624474 -0.328641
|
|
6 0.295808 -0.040926
|
|
7 0.076436 0.732596
|
|
8 0.029425 0.402040
|
|
S 8
|
|
1 15.219933 -0.031752
|
|
2 11.699608 -0.047623
|
|
3 5.687890 0.467057
|
|
4 1.336288 -1.441960
|
|
5 0.624474 0.064029
|
|
6 0.295808 1.247941
|
|
7 0.076436 0.439242
|
|
8 0.029425 -1.071834
|
|
S 8
|
|
1 15.219933 0.218320
|
|
2 11.699608 -0.247574
|
|
3 5.687890 -0.446350
|
|
4 1.336288 3.082414
|
|
5 0.624474 -3.762793
|
|
6 0.295808 0.834080
|
|
7 0.076436 1.745087
|
|
8 0.029425 -1.609358
|
|
S 1
|
|
1 0.015000 1.000000
|
|
P 7
|
|
1 10.379118 0.020139
|
|
2 7.983937 -0.041713
|
|
3 6.141490 -0.055348
|
|
4 2.303689 0.302880
|
|
5 1.071753 0.469056
|
|
6 0.489880 0.321537
|
|
7 0.203240 0.059823
|
|
P 7
|
|
1 10.379118 -0.026727
|
|
2 7.983937 0.062910
|
|
3 6.141490 0.030277
|
|
4 2.303689 -0.360398
|
|
5 1.071753 -0.351747
|
|
6 0.489880 0.285495
|
|
7 0.203240 0.209200
|
|
P 7
|
|
1 10.379118 -0.027196
|
|
2 7.983937 0.046963
|
|
3 6.141490 0.132917
|
|
4 2.303689 -0.967489
|
|
5 1.071753 -0.049570
|
|
6 0.489880 1.032371
|
|
7 0.203240 0.339639
|
|
P 7
|
|
1 10.379118 -0.454481
|
|
2 7.983937 1.483150
|
|
3 6.141490 -1.151116
|
|
4 2.303689 -1.513356
|
|
5 1.071753 2.250354
|
|
6 0.489880 -0.353750
|
|
7 0.203240 -1.724932
|
|
D 6
|
|
1 6.490086 0.059096
|
|
2 2.981939 0.226612
|
|
3 1.253123 0.323168
|
|
4 0.508429 0.354961
|
|
5 0.196258 0.285475
|
|
6 0.070470 0.114711
|
|
D 6
|
|
1 6.490086 -0.050402
|
|
2 2.981939 -0.335530
|
|
3 1.253123 -0.400756
|
|
4 0.508429 0.083919
|
|
5 0.196258 0.478069
|
|
6 0.070470 0.376742
|
|
D 6
|
|
1 6.490086 -0.013220
|
|
2 2.981939 -0.584162
|
|
3 1.253123 -0.113546
|
|
4 0.508429 0.898000
|
|
5 0.196258 -0.079932
|
|
6 0.070470 -0.602523
|
|
D 1
|
|
1 0.035000 1.000000
|
|
F 1
|
|
1 0.733934 1.000000
|
|
F 1
|
|
1 2.460591 1.000000
|
|
G 1
|
|
1 2.176722 1.000000
|
|
P 1
|
|
1 0.100000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Na','SODIUM
|
|
S 6
|
|
1 1.478260 0.016543
|
|
2 0.730245 -0.070302
|
|
3 0.310223 -0.112523
|
|
4 0.092031 0.249490
|
|
5 0.043335 -0.049536
|
|
6 0.019667 0.919011
|
|
S 6
|
|
1 1.478260 0.047476
|
|
2 0.730245 -0.203137
|
|
3 0.310223 -0.054702
|
|
4 0.092031 0.305867
|
|
5 0.043335 1.913205
|
|
6 0.019667 -1.942172
|
|
S 6
|
|
1 1.478260 -0.141159
|
|
2 0.730245 0.624950
|
|
3 0.310223 -0.305184
|
|
4 0.092031 -3.427996
|
|
5 0.043335 5.157414
|
|
6 0.019667 -2.323563
|
|
P 6
|
|
1 1.191176 0.008098
|
|
2 0.688275 -0.046550
|
|
3 0.158308 -0.009617
|
|
4 0.094423 0.244709
|
|
5 0.036269 0.617743
|
|
6 0.014748 0.251068
|
|
P 6
|
|
1 1.191176 0.040009
|
|
2 0.688275 -0.174299
|
|
3 0.158308 0.297309
|
|
4 0.094423 1.054921
|
|
5 0.036269 -0.693321
|
|
6 0.014748 -0.360859
|
|
D 1
|
|
1 0.097300 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Be','BERYLLIUM
|
|
S 6
|
|
1 1.534946 0.031822
|
|
2 1.126766 -0.284692
|
|
3 0.791542 0.134293
|
|
4 0.178640 0.447713
|
|
5 0.073776 0.501301
|
|
6 0.032780 0.143845
|
|
S 6
|
|
1 1.534946 0.371714
|
|
2 1.126766 -1.460040
|
|
3 0.791542 1.125926
|
|
4 0.178640 1.598045
|
|
5 0.073776 -1.306671
|
|
6 0.032780 -0.328239
|
|
S 6
|
|
1 1.534946 1.888350
|
|
2 1.126766 -6.876878
|
|
3 0.791542 6.623484
|
|
4 0.178640 -1.836895
|
|
5 0.073776 -0.300817
|
|
6 0.032780 1.035726
|
|
S 1
|
|
1 0.058900 1.000000
|
|
P 3
|
|
1 3.619000 0.029105
|
|
2 0.711000 0.169466
|
|
3 0.195100 0.512969
|
|
P 1
|
|
1 0.060180 1.000000
|
|
D 1
|
|
1 0.238000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'K','POTASSIUM
|
|
S 8
|
|
1 12.069048 -0.070763
|
|
2 9.279420 0.193428
|
|
3 3.843824 -0.493653
|
|
4 0.980495 0.365802
|
|
5 0.507987 0.597102
|
|
6 0.235140 0.269210
|
|
7 0.038580 0.004569
|
|
8 0.016566 -0.001158
|
|
S 8
|
|
1 12.069048 0.013322
|
|
2 9.279420 -0.039190
|
|
3 3.843824 0.111796
|
|
4 0.980495 -0.089775
|
|
5 0.507987 -0.205832
|
|
6 0.235140 -0.178814
|
|
7 0.038580 0.722698
|
|
8 0.016566 0.404078
|
|
S 8
|
|
1 12.069048 -0.070942
|
|
2 9.279420 0.237264
|
|
3 3.843824 -0.832982
|
|
4 0.980495 2.382744
|
|
5 0.507987 -0.673282
|
|
6 0.235140 -1.321024
|
|
7 0.038580 0.256722
|
|
8 0.016566 0.200108
|
|
S 8
|
|
1 12.069048 -0.676705
|
|
2 9.279420 0.981397
|
|
3 3.843824 0.157663
|
|
4 0.980495 -4.793247
|
|
5 0.507987 7.530417
|
|
6 0.235140 -3.931210
|
|
7 0.038580 0.344567
|
|
8 0.016566 0.214648
|
|
P 7
|
|
1 7.064005 0.026186
|
|
2 5.416953 -0.071147
|
|
3 2.711517 -0.143338
|
|
4 2.078824 0.267792
|
|
5 0.854092 0.438107
|
|
6 0.374019 0.435410
|
|
7 0.154283 0.129704
|
|
P 7
|
|
1 7.064005 -0.020278
|
|
2 5.416953 0.058346
|
|
3 2.711517 0.636570
|
|
4 2.078824 -1.049953
|
|
5 0.854092 -0.752403
|
|
6 0.374019 0.731023
|
|
7 0.154283 0.490763
|
|
P 7
|
|
1 7.064005 0.056535
|
|
2 5.416953 -0.182992
|
|
3 2.711517 -0.820658
|
|
4 2.078824 2.129538
|
|
5 0.854092 -0.701656
|
|
6 0.374019 -1.213006
|
|
7 0.154283 1.325680
|
|
P 7
|
|
1 7.064005 -0.052045
|
|
2 5.416953 0.351154
|
|
3 2.711517 -0.198625
|
|
4 2.078824 -2.045908
|
|
5 0.854092 3.768536
|
|
6 0.374019 -3.432447
|
|
7 0.154283 1.536047
|
|
D 6
|
|
1 2.800270 0.032813
|
|
2 0.814743 0.081949
|
|
3 0.214162 0.087435
|
|
4 0.052469 0.259192
|
|
5 0.016177 0.660947
|
|
6 0.005297 0.221836
|
|
D 6
|
|
1 2.800270 0.280064
|
|
2 0.814743 0.749156
|
|
3 0.214162 0.132601
|
|
4 0.052469 -0.071315
|
|
5 0.016177 -0.117915
|
|
6 0.005297 -0.046267
|
|
D 6
|
|
1 2.800270 -0.692360
|
|
2 0.814743 0.054140
|
|
3 0.214162 0.860364
|
|
4 0.052469 -0.224203
|
|
5 0.016177 -0.015374
|
|
6 0.005297 -0.066302
|
|
S 1
|
|
1 0.018206 1.000000
|
|
P 1
|
|
1 0.174519 1.000000
|
|
D 1
|
|
1 0.070000 1.000000
|
|
F 1
|
|
1 0.090000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'He','HELIUM
|
|
S 6
|
|
1 14.724593 0.035459
|
|
2 5.876024 0.096816
|
|
3 2.184104 0.214521
|
|
4 0.859307 0.340033
|
|
5 0.346900 0.349025
|
|
6 0.140004 0.133138
|
|
S 6
|
|
1 14.724593 -0.057627
|
|
2 5.876024 -0.205015
|
|
3 2.184104 -0.625120
|
|
4 0.859307 -0.249861
|
|
5 0.346900 0.718294
|
|
6 0.140004 0.368902
|
|
S 6
|
|
1 14.724593 -0.104628
|
|
2 5.876024 -0.758661
|
|
3 2.184104 -0.418641
|
|
4 0.859307 1.932151
|
|
5 0.346900 -0.644297
|
|
6 0.140004 -0.560811
|
|
S 1
|
|
1 0.297600 1.000000
|
|
P 1
|
|
1 0.758000 1.000000
|
|
P 1
|
|
1 3.044000 1.000000
|
|
D 1
|
|
1 1.965000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(7,'Cr','CHROMIUM
|
|
S 8
|
|
1 20.873522 -0.018325
|
|
2 12.659846 0.201956
|
|
3 7.354468 -0.536231
|
|
4 1.649421 0.566443
|
|
5 0.787288 0.532355
|
|
6 0.374416 0.127019
|
|
7 0.091528 0.007694
|
|
8 0.033937 0.002901
|
|
S 8
|
|
1 20.873522 0.002335
|
|
2 12.659846 -0.045706
|
|
3 7.354468 0.140403
|
|
4 1.649421 -0.174037
|
|
5 0.787288 -0.303901
|
|
6 0.374416 -0.042007
|
|
7 0.091528 0.705589
|
|
8 0.033937 0.424512
|
|
S 8
|
|
1 20.873522 -0.036655
|
|
2 12.659846 -0.029926
|
|
3 7.354468 0.423092
|
|
4 1.649421 -1.499751
|
|
5 0.787288 0.165705
|
|
6 0.374416 1.210049
|
|
7 0.091528 0.386886
|
|
8 0.033937 -0.996321
|
|
S 8
|
|
1 20.873522 0.129840
|
|
2 12.659846 -0.235286
|
|
3 7.354468 -0.277227
|
|
4 1.649421 2.934469
|
|
5 0.787288 -3.649836
|
|
6 0.374416 0.800115
|
|
7 0.091528 1.697296
|
|
8 0.033937 -1.562651
|
|
S 1
|
|
1 0.017000 1.000000
|
|
P 7
|
|
1 18.121991 0.001927
|
|
2 7.510490 -0.101677
|
|
3 4.409955 0.147326
|
|
4 2.158933 0.363875
|
|
5 1.057519 0.420813
|
|
6 0.501316 0.223477
|
|
7 0.210059 0.031914
|
|
P 7
|
|
1 18.121991 -0.002319
|
|
2 7.510490 0.105040
|
|
3 4.409955 -0.185359
|
|
4 2.158933 -0.399926
|
|
5 1.057519 -0.132928
|
|
6 0.501316 0.338694
|
|
7 0.210059 0.261723
|
|
P 7
|
|
1 18.121991 0.004053
|
|
2 7.510490 -0.208320
|
|
3 4.409955 0.412232
|
|
4 2.158933 0.836587
|
|
5 1.057519 -0.523185
|
|
6 0.501316 -0.791625
|
|
7 0.210059 -0.067599
|
|
P 7
|
|
1 18.121991 -0.008795
|
|
2 7.510490 0.477214
|
|
3 4.409955 -1.520743
|
|
4 2.158933 0.051536
|
|
5 1.057519 1.847344
|
|
6 0.501316 -0.964678
|
|
7 0.210059 -1.210775
|
|
P 1
|
|
1 0.105000 1.000000
|
|
D 6
|
|
1 8.430220 0.074668
|
|
2 3.951450 0.244538
|
|
3 1.658641 0.337668
|
|
4 0.684856 0.347566
|
|
5 0.269935 0.255319
|
|
6 0.098084 0.093373
|
|
D 6
|
|
1 8.430220 -0.077497
|
|
2 3.951450 -0.344496
|
|
3 1.658641 -0.362186
|
|
4 0.684856 0.128854
|
|
5 0.269935 0.490414
|
|
6 0.098084 0.357756
|
|
D 6
|
|
1 8.430220 -0.065325
|
|
2 3.951450 -0.567648
|
|
3 1.658641 -0.038105
|
|
4 0.684856 0.873066
|
|
5 0.269935 -0.117794
|
|
6 0.098084 -0.597830
|
|
D 1
|
|
1 0.049000 1.000000
|
|
F 1
|
|
1 0.974828 1.000000
|
|
F 1
|
|
1 3.349661 1.000000
|
|
G 1
|
|
1 2.775762 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Li','LITHIUM
|
|
S 6
|
|
1 1.865990 0.005887
|
|
2 0.725995 -0.057751
|
|
3 0.309251 -0.111789
|
|
4 0.110313 0.361605
|
|
5 0.048874 -0.241554
|
|
6 0.021768 1.027902
|
|
S 6
|
|
1 1.865990 0.021568
|
|
2 0.725995 -0.162539
|
|
3 0.309251 0.000231
|
|
4 0.110313 0.104303
|
|
5 0.048874 2.112288
|
|
6 0.021768 -1.974803
|
|
S 6
|
|
1 1.865990 -0.030846
|
|
2 0.725995 0.243037
|
|
3 0.309251 0.304338
|
|
4 0.110313 -3.800734
|
|
5 0.048874 5.123011
|
|
6 0.021768 -2.224756
|
|
S 6
|
|
1 1.865990 0.300202
|
|
2 0.725995 -2.168856
|
|
3 0.309251 5.224024
|
|
4 0.110313 -6.124130
|
|
5 0.048874 4.531279
|
|
6 0.021768 -1.488295
|
|
S 1
|
|
1 0.028050 1.000000
|
|
P 3
|
|
1 1.534000 0.022786
|
|
2 0.274900 0.139102
|
|
3 0.073620 0.500375
|
|
P 1
|
|
1 0.055780 1.000000
|
|
P 1
|
|
1 0.020500 1.000000
|
|
D 1
|
|
1 0.187400 1.000000
|
|
D 1
|
|
1 0.080100 1.000000
|
|
F 1
|
|
1 0.182900 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Co','COBALT
|
|
S 8
|
|
1 27.936522 -0.007474
|
|
2 14.938011 0.211936
|
|
3 9.769645 -0.533263
|
|
4 2.251871 0.534471
|
|
5 1.088580 0.536750
|
|
6 0.516218 0.148044
|
|
7 0.106962 0.006975
|
|
8 0.038033 0.001213
|
|
S 8
|
|
1 27.936522 -0.000439
|
|
2 14.938011 -0.040887
|
|
3 9.769645 0.123856
|
|
4 2.251871 -0.148786
|
|
5 1.088580 -0.279173
|
|
6 0.516218 -0.040667
|
|
7 0.106962 0.707853
|
|
8 0.038033 0.405219
|
|
S 8
|
|
1 27.936522 -0.033770
|
|
2 14.938011 0.003260
|
|
3 9.769645 0.314156
|
|
4 2.251871 -1.179802
|
|
5 1.088580 -0.118347
|
|
6 0.516218 1.122775
|
|
7 0.106962 0.645616
|
|
8 0.038033 -1.134673
|
|
S 8
|
|
1 27.936522 0.089581
|
|
2 14.938011 -0.217837
|
|
3 9.769645 -0.222945
|
|
4 2.251871 2.575928
|
|
5 1.088580 -2.608916
|
|
6 0.516218 -0.032275
|
|
7 0.106962 1.752589
|
|
8 0.038033 -1.413735
|
|
S 8
|
|
1 27.936522 1.142456
|
|
2 14.938011 -6.271663
|
|
3 9.769645 7.343849
|
|
4 2.251871 -5.069640
|
|
5 1.088580 5.070030
|
|
6 0.516218 -2.018487
|
|
7 0.106962 -0.410536
|
|
8 0.038033 1.924104
|
|
S 1
|
|
1 0.019000 1.000000
|
|
P 7
|
|
1 16.310172 0.017617
|
|
2 12.545701 -0.067242
|
|
3 4.409154 0.253781
|
|
4 2.172600 0.411786
|
|
5 1.075832 0.341583
|
|
6 0.516678 0.127173
|
|
7 0.205354 0.011320
|
|
P 7
|
|
1 16.310172 -0.013146
|
|
2 12.545701 0.059393
|
|
3 4.409154 -0.315138
|
|
4 2.172600 -0.308179
|
|
5 1.075832 0.062335
|
|
6 0.516678 0.340591
|
|
7 0.205354 0.413074
|
|
P 7
|
|
1 16.310172 0.018811
|
|
2 12.545701 -0.108632
|
|
3 4.409154 0.716760
|
|
4 2.172600 0.369047
|
|
5 1.075832 -0.842825
|
|
6 0.516678 -0.484736
|
|
7 0.205354 0.342593
|
|
P 7
|
|
1 16.310172 0.104869
|
|
2 12.545701 -0.044141
|
|
3 4.409154 -1.507678
|
|
4 2.172600 1.329327
|
|
5 1.075832 0.865088
|
|
6 0.516678 -1.274437
|
|
7 0.205354 -0.486830
|
|
P 7
|
|
1 16.310172 -0.800761
|
|
2 12.545701 1.207028
|
|
3 4.409154 1.360752
|
|
4 2.172600 -3.724264
|
|
5 1.075832 3.262418
|
|
6 0.516678 -0.581920
|
|
7 0.205354 -1.520883
|
|
P 1
|
|
1 0.100000 1.000000
|
|
D 6
|
|
1 11.521032 0.083231
|
|
2 5.442077 0.265686
|
|
3 2.289843 0.343942
|
|
4 0.941792 0.336784
|
|
5 0.366714 0.239213
|
|
6 0.129496 0.088039
|
|
D 6
|
|
1 11.521032 -0.093570
|
|
2 5.442077 -0.352010
|
|
3 2.289843 -0.326266
|
|
4 0.941792 0.155939
|
|
5 0.366714 0.494779
|
|
6 0.129496 0.346994
|
|
D 6
|
|
1 11.521032 -0.106734
|
|
2 5.442077 -0.533766
|
|
3 2.289843 0.015711
|
|
4 0.941792 0.816938
|
|
5 0.366714 -0.104448
|
|
6 0.129496 -0.595625
|
|
D 6
|
|
1 11.521032 -0.232471
|
|
2 5.442077 -0.773720
|
|
3 2.289843 1.237684
|
|
4 0.941792 -0.167961
|
|
5 0.366714 -0.841484
|
|
6 0.129496 0.644330
|
|
D 1
|
|
1 0.065000 1.000000
|
|
F 1
|
|
1 0.746956 1.000000
|
|
F 1
|
|
1 6.544415 1.000000
|
|
F 1
|
|
1 2.403119 1.000000
|
|
G 1
|
|
1 1.815736 1.000000
|
|
G 1
|
|
1 5.269943 1.000000
|
|
H 1
|
|
1 4.168072 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Sr','STRONTIUM
|
|
S 9
|
|
1 12.537926 0.056019
|
|
2 9.644559 -0.319559
|
|
3 7.418891 0.496897
|
|
4 3.106116 -0.693521
|
|
5 0.731407 0.559915
|
|
6 0.421768 0.476488
|
|
7 0.236198 0.239153
|
|
8 0.057380 0.010270
|
|
9 0.023248 0.000444
|
|
S 9
|
|
1 12.537926 -0.009645
|
|
2 9.644559 0.074660
|
|
3 7.418891 -0.133872
|
|
4 3.106116 0.221481
|
|
5 0.731407 -0.178482
|
|
6 0.421768 -0.367483
|
|
7 0.236198 -0.143888
|
|
8 0.057380 0.819749
|
|
9 0.023248 0.378443
|
|
S 9
|
|
1 12.537926 -0.016059
|
|
2 9.644559 -0.036282
|
|
3 7.418891 0.162875
|
|
4 3.106116 -0.403863
|
|
5 0.731407 0.657318
|
|
6 0.421768 0.725036
|
|
7 0.236198 -0.864069
|
|
8 0.057380 -1.614344
|
|
9 0.023248 1.741258
|
|
S 9
|
|
1 12.537926 -0.125134
|
|
2 9.644559 0.156435
|
|
3 7.418891 0.213703
|
|
4 3.106116 -1.061274
|
|
5 0.731407 4.359650
|
|
6 0.421768 -3.467142
|
|
7 0.236198 -0.891330
|
|
8 0.057380 2.086032
|
|
9 0.023248 -1.282998
|
|
S 9
|
|
1 12.537926 2.037797
|
|
2 9.644559 -6.067064
|
|
3 7.418891 4.911417
|
|
4 3.106116 -0.545722
|
|
5 0.731407 -6.919687
|
|
6 0.421768 13.929019
|
|
7 0.236198 -9.286061
|
|
8 0.057380 2.974344
|
|
9 0.023248 -1.329968
|
|
P 8
|
|
1 8.031300 -0.027375
|
|
2 6.169712 0.134451
|
|
3 4.737447 -0.141446
|
|
4 2.557380 -0.288234
|
|
5 1.958905 0.251489
|
|
6 0.755919 0.484837
|
|
7 0.346062 0.478923
|
|
8 0.144393 0.116113
|
|
P 8
|
|
1 8.031300 -0.076563
|
|
2 6.169712 0.260116
|
|
3 4.737447 -0.361526
|
|
4 2.557380 1.223168
|
|
5 1.958905 -1.150741
|
|
6 0.755919 -0.648497
|
|
7 0.346062 0.005398
|
|
8 0.144393 1.027073
|
|
P 8
|
|
1 8.031300 0.054262
|
|
2 6.169712 -0.233234
|
|
3 4.737447 0.166259
|
|
4 2.557380 1.433437
|
|
5 1.958905 -1.749155
|
|
6 0.755919 -1.304300
|
|
7 0.346062 2.787813
|
|
8 0.144393 -1.637281
|
|
P 8
|
|
1 8.031300 0.443890
|
|
2 6.169712 -1.457695
|
|
3 4.737447 1.808789
|
|
4 2.557380 -7.120063
|
|
5 1.958905 9.464353
|
|
6 0.755919 -5.409259
|
|
7 0.346062 3.647445
|
|
8 0.144393 -1.200652
|
|
P 8
|
|
1 8.031300 -3.573652
|
|
2 6.169712 15.710668
|
|
3 4.737447 -22.479168
|
|
4 2.557380 36.590892
|
|
5 1.958905 -29.892274
|
|
6 0.755919 6.083337
|
|
7 0.346062 -2.797918
|
|
8 0.144393 0.749287
|
|
D 7
|
|
1 2.597486 -0.123249
|
|
2 2.259068 0.131478
|
|
3 0.851914 0.183936
|
|
4 0.374411 0.259131
|
|
5 0.151068 0.324639
|
|
6 0.058848 0.377687
|
|
7 0.022210 0.198546
|
|
D 7
|
|
1 2.597486 -0.393968
|
|
2 2.259068 0.421141
|
|
3 0.851914 0.667093
|
|
4 0.374411 0.283968
|
|
5 0.151068 -0.248146
|
|
6 0.058848 -0.332207
|
|
7 0.022210 -0.173660
|
|
D 7
|
|
1 2.597486 1.630523
|
|
2 2.259068 -2.017227
|
|
3 0.851914 -0.676016
|
|
4 0.374411 1.147224
|
|
5 0.151068 0.051300
|
|
6 0.058848 -0.345399
|
|
7 0.022210 -0.207316
|
|
D 7
|
|
1 2.597486 2.649823
|
|
2 2.259068 -3.493564
|
|
3 0.851914 0.658274
|
|
4 0.374411 0.579760
|
|
5 0.151068 -1.095998
|
|
6 0.058848 0.134034
|
|
7 0.022210 0.654300
|
|
S 1
|
|
1 0.018536 1.000000
|
|
P 1
|
|
1 0.206837 1.000000
|
|
D 1
|
|
1 0.434602 1.000000
|
|
F 1
|
|
1 0.503613 1.000000
|
|
F 1
|
|
1 1.291269 1.000000
|
|
G 1
|
|
1 1.106997 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Mg','MAGNESIUM
|
|
S 6
|
|
1 1.478260 0.044288
|
|
2 0.730245 -0.302453
|
|
3 0.310223 0.115083
|
|
4 0.092031 0.665354
|
|
5 0.043335 0.341308
|
|
6 0.019667 0.055695
|
|
S 6
|
|
1 1.478260 0.125665
|
|
2 0.730245 -0.856674
|
|
3 0.310223 1.205157
|
|
4 0.092031 1.223081
|
|
5 0.043335 -1.734563
|
|
6 0.019667 0.022266
|
|
S 6
|
|
1 1.478260 0.008241
|
|
2 0.730245 -1.118360
|
|
3 0.310223 3.295080
|
|
4 0.092031 -4.237659
|
|
5 0.043335 2.590640
|
|
6 0.019667 -0.070145
|
|
S 6
|
|
1 1.478260 -2.118227
|
|
2 0.730245 5.088602
|
|
3 0.310223 -3.579907
|
|
4 0.092031 0.840281
|
|
5 0.043335 1.054358
|
|
6 0.019667 -1.140703
|
|
P 6
|
|
1 1.152482 -0.033073
|
|
2 0.480621 -0.143375
|
|
3 0.284194 0.316043
|
|
4 0.114904 0.557585
|
|
5 0.060492 0.303614
|
|
6 0.018183 0.021914
|
|
P 6
|
|
1 1.152482 -0.091813
|
|
2 0.480621 -0.493346
|
|
3 0.284194 1.772705
|
|
4 0.114904 -0.358226
|
|
5 0.060492 -0.751459
|
|
6 0.018183 -0.035985
|
|
P 6
|
|
1 1.152482 -0.550495
|
|
2 0.480621 1.999008
|
|
3 0.284194 -0.430519
|
|
4 0.114904 -2.364542
|
|
5 0.060492 1.907259
|
|
6 0.018183 -0.036759
|
|
S 1
|
|
1 0.039990 1.000000
|
|
D 1
|
|
1 0.136700 1.000000
|
|
D 1
|
|
1 0.063600 1.000000
|
|
F 1
|
|
1 0.139700 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Fe','IRON
|
|
S 8
|
|
1 25.882657 -0.010318
|
|
2 14.037755 0.230364
|
|
3 9.007794 -0.566551
|
|
4 2.068350 0.544437
|
|
5 0.993498 0.540001
|
|
6 0.471151 0.143115
|
|
7 0.102489 0.007386
|
|
8 0.036902 0.001869
|
|
S 8
|
|
1 25.882657 0.000341
|
|
2 14.037755 -0.047646
|
|
3 9.007794 0.136465
|
|
4 2.068350 -0.153371
|
|
5 0.993498 -0.288555
|
|
6 0.471151 -0.044212
|
|
7 0.102489 0.704768
|
|
8 0.036902 0.415407
|
|
S 8
|
|
1 25.882657 -0.030967
|
|
2 14.037755 -0.034192
|
|
3 9.007794 0.383443
|
|
4 2.068350 -1.259192
|
|
5 0.993498 -0.098913
|
|
6 0.471151 1.194321
|
|
7 0.102489 0.555024
|
|
8 0.036902 -1.077563
|
|
S 8
|
|
1 25.882657 0.429968
|
|
2 14.037755 -1.786544
|
|
3 9.007794 1.482641
|
|
4 2.068350 2.684004
|
|
5 0.993498 -6.152490
|
|
6 0.471151 4.806621
|
|
7 0.102489 -2.134831
|
|
8 0.036902 0.805728
|
|
S 8
|
|
1 25.882657 1.274830
|
|
2 14.037755 -6.369131
|
|
3 9.007794 7.265762
|
|
4 2.068350 -4.893384
|
|
5 0.993498 4.859963
|
|
6 0.471151 -1.939411
|
|
7 0.102489 -0.429262
|
|
8 0.036902 1.856456
|
|
S 1
|
|
1 0.017500 1.000000
|
|
P 7
|
|
1 16.659389 0.007223
|
|
2 10.450653 -0.070315
|
|
3 4.183289 0.229161
|
|
4 2.117962 0.393199
|
|
5 1.064494 0.361596
|
|
6 0.514743 0.154139
|
|
7 0.210442 0.016498
|
|
P 7
|
|
1 16.659389 -0.005560
|
|
2 10.450653 0.063506
|
|
3 4.183289 -0.276956
|
|
4 2.117962 -0.321479
|
|
5 1.064494 -0.004808
|
|
6 0.514743 0.330833
|
|
7 0.210442 0.357095
|
|
P 7
|
|
1 16.659389 0.008185
|
|
2 10.450653 -0.125348
|
|
3 4.183289 0.657186
|
|
4 2.117962 0.505908
|
|
5 1.064494 -0.773757
|
|
6 0.514743 -0.592779
|
|
7 0.210442 0.185315
|
|
P 7
|
|
1 16.659389 0.037533
|
|
2 10.450653 0.089805
|
|
3 4.183289 -1.569597
|
|
4 2.117962 1.106861
|
|
5 1.064494 1.129157
|
|
6 0.514743 -1.167998
|
|
7 0.210442 -0.795499
|
|
P 7
|
|
1 16.659389 -0.348881
|
|
2 10.450653 0.672826
|
|
3 4.183289 1.674870
|
|
4 2.117962 -3.923602
|
|
5 1.064494 2.917359
|
|
6 0.514743 0.019595
|
|
7 0.210442 -1.965905
|
|
P 1
|
|
1 0.105000 1.000000
|
|
D 6
|
|
1 10.232413 0.081591
|
|
2 4.841151 0.263190
|
|
3 2.039827 0.342856
|
|
4 0.840565 0.338326
|
|
5 0.328485 0.240730
|
|
6 0.116926 0.088375
|
|
D 6
|
|
1 10.232413 -0.086500
|
|
2 4.841151 -0.339738
|
|
3 2.039827 -0.328882
|
|
4 0.840565 0.130025
|
|
5 0.328485 0.494941
|
|
6 0.116926 0.365933
|
|
D 6
|
|
1 10.232413 -0.101424
|
|
2 4.841151 -0.548492
|
|
3 2.039827 -0.002091
|
|
4 0.840565 0.828457
|
|
5 0.328485 -0.088206
|
|
6 0.116926 -0.590958
|
|
D 6
|
|
1 10.232413 -0.233647
|
|
2 4.841151 -0.793234
|
|
3 2.039827 1.273621
|
|
4 0.840565 -0.201388
|
|
5 0.328485 -0.821928
|
|
6 0.116926 0.641824
|
|
D 1
|
|
1 0.058000 1.000000
|
|
F 1
|
|
1 0.817020 1.000000
|
|
F 1
|
|
1 2.413470 1.000000
|
|
F 1
|
|
1 6.141057 1.000000
|
|
G 1
|
|
1 1.926033 1.000000
|
|
G 1
|
|
1 4.951166 1.000000
|
|
H 1
|
|
1 4.344918 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Sc','SCANDIUM
|
|
S 8
|
|
1 14.340060 -0.078031
|
|
2 11.030816 0.229159
|
|
3 4.956052 -0.556010
|
|
4 1.248420 0.513414
|
|
5 0.625736 0.556322
|
|
6 0.308962 0.184934
|
|
7 0.068006 0.010551
|
|
8 0.026968 0.000963
|
|
S 8
|
|
1 14.340060 0.015177
|
|
2 11.030816 -0.051889
|
|
3 4.956052 0.149051
|
|
4 1.248420 -0.139407
|
|
5 0.625736 -0.321755
|
|
6 0.308962 -0.099731
|
|
7 0.068006 0.761949
|
|
8 0.026968 0.371138
|
|
S 8
|
|
1 14.340060 0.003597
|
|
2 11.030816 -0.098568
|
|
3 4.956052 0.506582
|
|
4 1.248420 -1.247846
|
|
5 0.625736 -0.404928
|
|
6 0.308962 1.402576
|
|
7 0.068006 0.684129
|
|
8 0.026968 -1.278781
|
|
S 8
|
|
1 14.340060 0.079407
|
|
2 11.030816 -0.000908
|
|
3 4.956052 -0.688282
|
|
4 1.248420 3.365983
|
|
5 0.625736 -3.459386
|
|
6 0.308962 0.232684
|
|
7 0.068006 2.050467
|
|
8 0.026968 -1.871192
|
|
S 8
|
|
1 14.340060 1.050091
|
|
2 11.030816 -1.664638
|
|
3 4.956052 0.452792
|
|
4 1.248420 3.869141
|
|
5 0.625736 -7.984445
|
|
6 0.308962 5.944605
|
|
7 0.068006 -2.855579
|
|
8 0.026968 1.647227
|
|
S 1
|
|
1 0.013500 1.000000
|
|
P 7
|
|
1 8.073316 0.035772
|
|
2 6.208610 -0.112134
|
|
3 2.639156 -0.017985
|
|
4 2.025978 0.305032
|
|
5 0.948129 0.463364
|
|
6 0.437784 0.333596
|
|
7 0.182729 0.065347
|
|
P 7
|
|
1 8.073316 -0.040371
|
|
2 6.208610 0.118321
|
|
3 2.639156 -0.017375
|
|
4 2.025978 -0.338425
|
|
5 0.948129 -0.383677
|
|
6 0.437784 0.290556
|
|
7 0.182729 0.203590
|
|
P 7
|
|
1 8.073316 -0.055793
|
|
2 6.208610 0.190050
|
|
3 2.639156 0.164316
|
|
4 2.025978 -1.133656
|
|
5 0.948129 -0.037341
|
|
6 0.437784 1.022948
|
|
7 0.182729 0.378815
|
|
P 7
|
|
1 8.073316 -0.081070
|
|
2 6.208610 0.378559
|
|
3 2.639156 -1.343150
|
|
4 2.025978 -0.455800
|
|
5 0.948129 2.060607
|
|
6 0.437784 -0.266049
|
|
7 0.182729 -1.762004
|
|
P 7
|
|
1 8.073316 -0.239711
|
|
2 6.208610 -0.027330
|
|
3 2.639156 6.554416
|
|
4 2.025978 -7.042686
|
|
5 0.948129 0.111048
|
|
6 0.437784 2.553168
|
|
7 0.182729 -3.022061
|
|
P 1
|
|
1 0.090000 1.000000
|
|
D 6
|
|
1 5.791447 0.045257
|
|
2 2.648100 0.200610
|
|
3 1.104076 0.305670
|
|
4 0.436301 0.356715
|
|
5 0.162724 0.323528
|
|
6 0.056842 0.149427
|
|
D 6
|
|
1 5.791447 -0.033400
|
|
2 2.648100 -0.332413
|
|
3 1.104076 -0.461114
|
|
4 0.436301 0.070362
|
|
5 0.162724 0.460141
|
|
6 0.056842 0.360392
|
|
D 6
|
|
1 5.791447 0.018690
|
|
2 2.648100 -0.556953
|
|
3 1.104076 -0.168370
|
|
4 0.436301 0.895198
|
|
5 0.162724 -0.048136
|
|
6 0.056842 -0.615407
|
|
D 6
|
|
1 5.791447 -0.096115
|
|
2 2.648100 -1.070892
|
|
3 1.104076 1.337547
|
|
4 0.436301 -0.182631
|
|
5 0.162724 -0.751139
|
|
6 0.056842 0.631839
|
|
D 1
|
|
1 0.028000 1.000000
|
|
F 1
|
|
1 0.350775 1.000000
|
|
F 1
|
|
1 2.750970 1.000000
|
|
F 1
|
|
1 1.151958 1.000000
|
|
G 1
|
|
1 1.086040 1.000000
|
|
G 1
|
|
1 2.709130 1.000000
|
|
H 1
|
|
1 2.187900 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Zn','ZINC
|
|
S 8
|
|
1 22.307721 -0.035476
|
|
2 17.159785 0.368381
|
|
3 13.199835 -0.613613
|
|
4 2.677376 0.613159
|
|
5 1.184813 0.520106
|
|
6 0.467852 0.064820
|
|
7 0.148337 -0.003007
|
|
8 0.051068 0.002372
|
|
S 8
|
|
1 22.307721 -0.005048
|
|
2 17.159785 -0.052386
|
|
3 13.199835 0.128796
|
|
4 2.677376 -0.195106
|
|
5 1.184813 -0.277562
|
|
6 0.467852 -0.006175
|
|
7 0.148337 0.714318
|
|
8 0.051068 0.425003
|
|
S 8
|
|
1 22.307721 0.215443
|
|
2 17.159785 -0.424470
|
|
3 13.199835 0.062047
|
|
4 2.677376 0.883307
|
|
5 1.184813 -0.198460
|
|
6 0.467852 -0.488003
|
|
7 0.148337 -0.980381
|
|
8 0.051068 1.126140
|
|
S 8
|
|
1 22.307721 0.787030
|
|
2 17.159785 -1.868246
|
|
3 13.199835 0.890400
|
|
4 2.677376 2.170779
|
|
5 1.184813 -2.194257
|
|
6 0.467852 -0.370226
|
|
7 0.148337 1.610223
|
|
8 0.051068 -0.780105
|
|
S 8
|
|
1 22.307721 3.214221
|
|
2 17.159785 -8.896761
|
|
3 13.199835 6.274343
|
|
4 2.677376 1.007908
|
|
5 1.184813 -3.786367
|
|
6 0.467852 4.143892
|
|
7 0.148337 -2.434650
|
|
8 0.051068 0.540521
|
|
S 1
|
|
1 0.025000 1.000000
|
|
P 7
|
|
1 21.442521 0.015147
|
|
2 16.493675 -0.059821
|
|
3 5.884905 0.248797
|
|
4 2.911305 0.405926
|
|
5 1.449559 0.344426
|
|
6 0.699905 0.132627
|
|
7 0.276113 0.011440
|
|
P 7
|
|
1 21.442521 -0.008913
|
|
2 16.493675 0.056732
|
|
3 5.884905 -0.378364
|
|
4 2.911305 -0.323737
|
|
5 1.449559 0.120265
|
|
6 0.699905 0.390628
|
|
7 0.276113 0.317217
|
|
P 7
|
|
1 21.442521 0.002837
|
|
2 16.493675 -0.076615
|
|
3 5.884905 0.684701
|
|
4 2.911305 0.341587
|
|
5 1.449559 -0.832886
|
|
6 0.699905 -0.415762
|
|
7 0.276113 0.243662
|
|
P 7
|
|
1 21.442521 0.122936
|
|
2 16.493675 -0.075150
|
|
3 5.884905 -1.440238
|
|
4 2.911305 1.250002
|
|
5 1.449559 0.855954
|
|
6 0.699905 -1.113359
|
|
7 0.276113 -0.781070
|
|
P 7
|
|
1 21.442521 -0.783495
|
|
2 16.493675 1.165359
|
|
3 5.884905 1.423092
|
|
4 2.911305 -3.725499
|
|
5 1.449559 3.049883
|
|
6 0.699905 -0.269493
|
|
7 0.276113 -1.793060
|
|
P 1
|
|
1 0.140000 1.000000
|
|
D 6
|
|
1 16.423495 0.069648
|
|
2 8.076103 0.254450
|
|
3 3.561545 0.331895
|
|
4 1.522508 0.336792
|
|
5 0.618350 0.249702
|
|
6 0.226736 0.092431
|
|
D 6
|
|
1 16.423495 -0.096634
|
|
2 8.076103 -0.394295
|
|
3 3.561545 -0.368146
|
|
4 1.522508 0.225925
|
|
5 0.618350 0.518695
|
|
6 0.226736 0.251161
|
|
D 6
|
|
1 16.423495 -0.091934
|
|
2 8.076103 -0.582693
|
|
3 3.561545 0.115688
|
|
4 1.522508 0.873563
|
|
5 0.618350 -0.287109
|
|
6 0.226736 -0.552124
|
|
D 6
|
|
1 16.423495 -0.199538
|
|
2 8.076103 -0.755426
|
|
3 3.561545 1.161486
|
|
4 1.522508 -0.089947
|
|
5 0.618350 -0.907980
|
|
6 0.226736 0.607735
|
|
D 1
|
|
1 0.114000 1.000000
|
|
F 1
|
|
1 1.100364 1.000000
|
|
F 1
|
|
1 3.449349 1.000000
|
|
F 1
|
|
1 9.118726 1.000000
|
|
G 1
|
|
1 2.458936 1.000000
|
|
G 1
|
|
1 7.197913 1.000000
|
|
H 1
|
|
1 5.710068 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'V','VANADIUM
|
|
S 8
|
|
1 18.360298 -0.023212
|
|
2 11.577461 0.200288
|
|
3 6.390046 -0.554320
|
|
4 1.528787 0.565283
|
|
5 0.728830 0.543474
|
|
6 0.349741 0.134989
|
|
7 0.084685 0.008039
|
|
8 0.031952 0.002293
|
|
S 8
|
|
1 18.360298 0.002873
|
|
2 11.577461 -0.043911
|
|
3 6.390046 0.144148
|
|
4 1.528787 -0.165823
|
|
5 0.728830 -0.313756
|
|
6 0.349741 -0.055699
|
|
7 0.084685 0.717312
|
|
8 0.031952 0.416763
|
|
S 8
|
|
1 18.360298 -0.031819
|
|
2 11.577461 -0.046029
|
|
3 6.390046 0.462693
|
|
4 1.528787 -1.442433
|
|
5 0.728830 -0.000277
|
|
6 0.349741 1.287516
|
|
7 0.084685 0.431527
|
|
8 0.031952 -1.042715
|
|
S 8
|
|
1 18.360298 0.122350
|
|
2 11.577461 -0.172159
|
|
3 6.390046 -0.404415
|
|
4 1.528787 3.033929
|
|
5 0.728830 -3.605592
|
|
6 0.349741 0.680494
|
|
7 0.084685 1.789742
|
|
8 0.031952 -1.637100
|
|
S 8
|
|
1 18.360298 0.682255
|
|
2 11.577461 -1.805171
|
|
3 6.390046 1.265422
|
|
4 1.528787 2.580047
|
|
5 0.728830 -6.324731
|
|
6 0.349741 5.377920
|
|
7 0.084685 -2.862113
|
|
8 0.031952 1.455052
|
|
S 1
|
|
1 0.016000 1.000000
|
|
P 7
|
|
1 13.883264 0.003648
|
|
2 6.174000 -0.175046
|
|
3 4.772897 0.155473
|
|
4 2.182411 0.346594
|
|
5 1.049492 0.443410
|
|
6 0.492680 0.263803
|
|
7 0.206309 0.042826
|
|
P 7
|
|
1 13.883264 -0.004258
|
|
2 6.174000 0.186132
|
|
3 4.772897 -0.192145
|
|
4 2.182411 -0.384477
|
|
5 1.049492 -0.232167
|
|
6 0.492680 0.303537
|
|
7 0.206309 0.264620
|
|
P 7
|
|
1 13.883264 0.007159
|
|
2 6.174000 -0.382858
|
|
3 4.772897 0.418004
|
|
4 2.182411 0.934866
|
|
5 1.049492 -0.287782
|
|
6 0.492680 -0.927823
|
|
7 0.206309 -0.149248
|
|
P 7
|
|
1 13.883264 -0.029428
|
|
2 6.174000 1.279254
|
|
3 4.772897 -1.988262
|
|
4 2.182411 -0.569290
|
|
5 1.049492 2.090593
|
|
6 0.492680 -0.734301
|
|
7 0.206309 -1.405388
|
|
P 7
|
|
1 13.883264 0.023729
|
|
2 6.174000 1.948424
|
|
3 4.772897 -4.240938
|
|
4 2.182411 2.998392
|
|
5 1.049492 -0.327057
|
|
6 0.492680 -2.200438
|
|
7 0.206309 2.902526
|
|
P 1
|
|
1 0.100000 1.000000
|
|
D 6
|
|
1 7.384196 0.067593
|
|
2 3.350355 0.246802
|
|
3 1.398721 0.336404
|
|
4 0.571472 0.349348
|
|
5 0.223722 0.260107
|
|
6 0.081466 0.096334
|
|
D 6
|
|
1 7.384196 -0.063942
|
|
2 3.350355 -0.348023
|
|
3 1.398721 -0.366609
|
|
4 0.571472 0.116939
|
|
5 0.223722 0.488920
|
|
6 0.081466 0.364762
|
|
D 6
|
|
1 7.384196 -0.044709
|
|
2 3.350355 -0.597343
|
|
3 1.398721 -0.033960
|
|
4 0.571472 0.882317
|
|
5 0.223722 -0.129939
|
|
6 0.081466 -0.587769
|
|
D 6
|
|
1 7.384196 -0.232991
|
|
2 3.350355 -0.893533
|
|
3 1.398721 1.453019
|
|
4 0.571472 -0.429664
|
|
5 0.223722 -0.653894
|
|
6 0.081466 0.637078
|
|
D 1
|
|
1 0.040000 1.000000
|
|
F 1
|
|
1 0.609615 1.000000
|
|
F 1
|
|
1 2.266045 1.000000
|
|
F 1
|
|
1 4.034968 1.000000
|
|
G 1
|
|
1 1.862300 1.000000
|
|
G 1
|
|
1 4.493135 1.000000
|
|
H 1
|
|
1 2.943397 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Ni','NICKEL
|
|
S 8
|
|
1 30.258290 -0.006754
|
|
2 15.329562 0.285782
|
|
3 10.827340 -0.617275
|
|
4 2.529540 0.528687
|
|
5 1.212611 0.546651
|
|
6 0.569930 0.153300
|
|
7 0.111595 0.006357
|
|
8 0.039214 0.000559
|
|
S 8
|
|
1 30.258290 -0.000711
|
|
2 15.329562 -0.052825
|
|
3 10.827340 0.134235
|
|
4 2.529540 -0.135340
|
|
5 1.212611 -0.276025
|
|
6 0.569930 -0.041762
|
|
7 0.111595 0.712058
|
|
8 0.039214 0.395186
|
|
S 8
|
|
1 30.258290 -0.028867
|
|
2 15.329562 -0.026894
|
|
3 10.827340 0.325312
|
|
4 2.529540 -1.017838
|
|
5 1.212611 -0.263044
|
|
6 0.569930 1.078192
|
|
7 0.111595 0.768498
|
|
8 0.039214 -1.218367
|
|
S 8
|
|
1 30.258290 0.077232
|
|
2 15.329562 -0.172441
|
|
3 10.827340 -0.285653
|
|
4 2.529540 2.483551
|
|
5 1.212611 -2.236910
|
|
6 0.569930 -0.309581
|
|
7 0.111595 1.731936
|
|
8 0.039214 -1.354586
|
|
S 8
|
|
1 30.258290 -0.371856
|
|
2 15.329562 2.115572
|
|
3 10.827340 -1.875080
|
|
4 2.529540 -2.731699
|
|
5 1.212611 6.025353
|
|
6 0.569930 -4.432439
|
|
7 0.111595 1.719811
|
|
8 0.039214 -0.504806
|
|
S 1
|
|
1 0.020000 1.000000
|
|
P 7
|
|
1 17.542947 0.018554
|
|
2 13.493407 -0.069837
|
|
3 4.676387 0.282703
|
|
4 2.262485 0.422489
|
|
5 1.104951 0.325854
|
|
6 0.524422 0.107669
|
|
7 0.201013 0.008076
|
|
P 7
|
|
1 17.542947 -0.010625
|
|
2 13.493407 0.056656
|
|
3 4.676387 -0.349026
|
|
4 2.262485 -0.282173
|
|
5 1.104951 0.094042
|
|
6 0.524422 0.364373
|
|
7 0.201013 0.428117
|
|
P 7
|
|
1 17.542947 0.009328
|
|
2 13.493407 -0.094785
|
|
3 4.676387 0.767269
|
|
4 2.262485 0.264838
|
|
5 1.104951 -0.879272
|
|
6 0.524422 -0.391378
|
|
7 0.201013 0.416768
|
|
P 7
|
|
1 17.542947 -0.142759
|
|
2 13.493407 0.103869
|
|
3 4.676387 1.485555
|
|
4 2.262485 -1.470537
|
|
5 1.104951 -0.668792
|
|
6 0.524422 1.308684
|
|
7 0.201013 0.316027
|
|
P 7
|
|
1 17.542947 -0.896533
|
|
2 13.493407 1.362048
|
|
3 4.676387 1.146521
|
|
4 2.262485 -3.542611
|
|
5 1.104951 3.411034
|
|
6 0.524422 -0.954567
|
|
7 0.201013 -1.262489
|
|
P 1
|
|
1 0.100000 1.000000
|
|
D 6
|
|
1 12.226319 0.083677
|
|
2 5.865728 0.274473
|
|
3 2.498731 0.342297
|
|
4 1.032777 0.331910
|
|
5 0.402547 0.234937
|
|
6 0.141517 0.086590
|
|
D 6
|
|
1 12.226319 -0.097977
|
|
2 5.865728 -0.364843
|
|
3 2.498731 -0.311735
|
|
4 1.032777 0.173709
|
|
5 0.402547 0.495418
|
|
6 0.141517 0.335459
|
|
D 6
|
|
1 12.226319 -0.112487
|
|
2 5.865728 -0.533716
|
|
3 2.498731 0.049232
|
|
4 1.032777 0.800619
|
|
5 0.402547 -0.113290
|
|
6 0.141517 -0.599733
|
|
D 6
|
|
1 12.226319 -0.244385
|
|
2 5.865728 -0.758147
|
|
3 2.498731 1.242338
|
|
4 1.032777 -0.172956
|
|
5 0.402547 -0.841311
|
|
6 0.141517 0.639784
|
|
D 1
|
|
1 0.070000 1.000000
|
|
F 1
|
|
1 0.815699 1.000000
|
|
F 1
|
|
1 7.146715 1.000000
|
|
F 1
|
|
1 2.646736 1.000000
|
|
G 1
|
|
1 1.982205 1.000000
|
|
G 1
|
|
1 5.841060 1.000000
|
|
H 1
|
|
1 4.638902 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Rb','RUBIDIUM
|
|
S 8
|
|
1 9.767225 -0.072358
|
|
2 7.513250 0.179488
|
|
3 2.694294 -0.499645
|
|
4 0.633389 0.414757
|
|
5 0.409050 0.499081
|
|
6 0.201657 0.319280
|
|
7 0.034640 0.005694
|
|
8 0.015189 -0.001424
|
|
S 8
|
|
1 9.767225 0.016043
|
|
2 7.513250 -0.042332
|
|
3 2.694294 0.132859
|
|
4 0.633389 -0.129005
|
|
5 0.409050 -0.204416
|
|
6 0.201657 -0.199195
|
|
7 0.034640 0.750685
|
|
8 0.015189 0.388186
|
|
S 8
|
|
1 9.767225 -0.085889
|
|
2 7.513250 0.238678
|
|
3 2.694294 -0.867484
|
|
4 0.633389 3.599294
|
|
5 0.409050 -1.879202
|
|
6 0.201657 -1.295026
|
|
7 0.034640 0.244264
|
|
8 0.015189 0.243444
|
|
S 8
|
|
1 9.767225 -0.640259
|
|
2 7.513250 0.892788
|
|
3 2.694294 0.243552
|
|
4 0.633389 -8.466251
|
|
5 0.409050 12.435451
|
|
6 0.201657 -5.244962
|
|
7 0.034640 0.390300
|
|
8 0.015189 0.242031
|
|
S 8
|
|
1 9.767225 2.808935
|
|
2 7.513250 -4.391430
|
|
3 2.694294 2.903666
|
|
4 0.633389 -3.103529
|
|
5 0.409050 1.662938
|
|
6 0.201657 1.016399
|
|
7 0.034640 -2.312061
|
|
8 0.015189 1.908932
|
|
P 7
|
|
1 6.343477 0.012668
|
|
2 4.879598 0.010587
|
|
3 3.131868 -0.146383
|
|
4 1.246199 0.088865
|
|
5 0.649813 0.443670
|
|
6 0.292612 0.483346
|
|
7 0.122257 0.137563
|
|
P 7
|
|
1 6.343477 0.028803
|
|
2 4.879598 -0.145777
|
|
3 3.131868 0.403476
|
|
4 1.246199 -0.503892
|
|
5 0.649813 -0.939167
|
|
6 0.292612 0.709793
|
|
7 0.122257 0.563643
|
|
P 7
|
|
1 6.343477 0.032476
|
|
2 4.879598 0.039075
|
|
3 3.131868 -0.486709
|
|
4 1.246199 1.556776
|
|
5 0.649813 -0.316928
|
|
6 0.292612 -1.802466
|
|
7 0.122257 1.538441
|
|
P 7
|
|
1 6.343477 -0.390373
|
|
2 4.879598 0.794580
|
|
3 3.131868 0.019154
|
|
4 1.246199 -3.704536
|
|
5 0.649813 5.636475
|
|
6 0.292612 -3.976681
|
|
7 0.122257 1.525905
|
|
P 7
|
|
1 6.343477 4.215679
|
|
2 4.879598 -10.622705
|
|
3 3.131868 10.530147
|
|
4 1.246199 -7.904990
|
|
5 0.649813 6.187374
|
|
6 0.292612 -2.757044
|
|
7 0.122257 0.782126
|
|
D 6
|
|
1 3.634479 -0.002835
|
|
2 0.636322 0.095349
|
|
3 0.192312 0.121831
|
|
4 0.052088 0.294960
|
|
5 0.016287 0.635141
|
|
6 0.005344 0.190060
|
|
D 6
|
|
1 3.634479 -0.018264
|
|
2 0.636322 0.870358
|
|
3 0.192312 0.202742
|
|
4 0.052088 -0.103526
|
|
5 0.016287 -0.156987
|
|
6 0.005344 -0.054265
|
|
D 6
|
|
1 3.634479 -0.076942
|
|
2 0.636322 -0.840401
|
|
3 0.192312 1.314372
|
|
4 0.052088 -0.343322
|
|
5 0.016287 -0.031323
|
|
6 0.005344 -0.093352
|
|
D 6
|
|
1 3.634479 0.759835
|
|
2 0.636322 -0.234624
|
|
3 0.192312 -0.164982
|
|
4 0.052088 0.925047
|
|
5 0.016287 -0.688622
|
|
6 0.005344 0.046366
|
|
S 1
|
|
1 0.398962 1.000000
|
|
P 1
|
|
1 0.248810 1.000000
|
|
D 1
|
|
1 0.376507 1.000000
|
|
F 1
|
|
1 0.497178 1.000000
|
|
F 1
|
|
1 1.125130 1.000000
|
|
G 1
|
|
1 0.929753 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Mn','MANGANESE
|
|
S 8
|
|
1 23.645068 -0.014659
|
|
2 13.462029 0.223661
|
|
3 8.212629 -0.564535
|
|
4 1.859943 0.554600
|
|
5 0.889754 0.534536
|
|
6 0.422560 0.142766
|
|
7 0.097455 0.004770
|
|
8 0.035595 0.000441
|
|
S 8
|
|
1 23.645068 0.001613
|
|
2 13.462029 -0.047599
|
|
3 8.212629 0.136570
|
|
4 1.859943 -0.160624
|
|
5 0.889754 -0.264489
|
|
6 0.422560 -0.060593
|
|
7 0.097455 0.633136
|
|
8 0.035595 0.490003
|
|
S 8
|
|
1 23.645068 -0.040623
|
|
2 13.462029 -0.045716
|
|
3 8.212629 0.504797
|
|
4 1.859943 -1.831860
|
|
5 0.889754 0.491612
|
|
6 0.422560 1.193469
|
|
7 0.097455 0.124452
|
|
8 0.035595 -0.716669
|
|
S 8
|
|
1 23.645068 0.162229
|
|
2 13.462029 -0.409782
|
|
3 8.212629 -0.089043
|
|
4 1.859943 3.105762
|
|
5 0.889754 -4.484535
|
|
6 0.422560 1.708160
|
|
7 0.097455 1.307897
|
|
8 0.035595 -1.490146
|
|
S 8
|
|
1 23.645068 0.704071
|
|
2 13.462029 -2.598445
|
|
3 8.212629 2.376836
|
|
4 1.859943 1.391972
|
|
5 0.889754 -4.717697
|
|
6 0.422560 4.522334
|
|
7 0.097455 -2.927992
|
|
8 0.035595 1.875388
|
|
S 1
|
|
1 0.018000 1.000000
|
|
P 7
|
|
1 17.803317 0.003171
|
|
2 8.834995 -0.080060
|
|
3 4.161340 0.185735
|
|
4 2.129196 0.375367
|
|
5 1.063713 0.388624
|
|
6 0.510141 0.192450
|
|
7 0.211302 0.026146
|
|
P 7
|
|
1 17.803317 -0.004080
|
|
2 8.834995 0.117011
|
|
3 4.161340 -0.361627
|
|
4 2.129196 -0.563508
|
|
5 1.063713 0.102395
|
|
6 0.510141 0.571356
|
|
7 0.211302 0.310046
|
|
P 7
|
|
1 17.803317 0.005030
|
|
2 8.834995 -0.156795
|
|
3 4.161340 0.602679
|
|
4 2.129196 0.513609
|
|
5 1.063713 -0.908215
|
|
6 0.510141 -0.418146
|
|
7 0.211302 0.371296
|
|
P 7
|
|
1 17.803317 0.014899
|
|
2 8.834995 0.225576
|
|
3 4.161340 -1.784375
|
|
4 2.129196 1.175073
|
|
5 1.063713 1.191127
|
|
6 0.510141 -1.327791
|
|
7 0.211302 -0.567365
|
|
P 7
|
|
1 17.803317 -0.202411
|
|
2 8.834995 0.501844
|
|
3 4.161340 1.819051
|
|
4 2.129196 -4.085961
|
|
5 1.063713 3.041186
|
|
6 0.510141 -0.107117
|
|
7 0.211302 -1.916742
|
|
P 1
|
|
1 0.105000 1.000000
|
|
D 6
|
|
1 9.253736 0.076285
|
|
2 4.363016 0.247722
|
|
3 1.834821 0.330050
|
|
4 0.756118 0.334518
|
|
5 0.296092 0.263545
|
|
6 0.106125 0.118241
|
|
D 6
|
|
1 9.253736 -0.085874
|
|
2 4.363016 -0.354436
|
|
3 1.834821 -0.361447
|
|
4 0.756118 0.126629
|
|
5 0.296092 0.481402
|
|
6 0.106125 0.347897
|
|
D 6
|
|
1 9.253736 -0.091633
|
|
2 4.363016 -0.585058
|
|
3 1.834821 0.047403
|
|
4 0.756118 0.839531
|
|
5 0.296092 -0.138765
|
|
6 0.106125 -0.544890
|
|
D 6
|
|
1 9.253736 -0.232214
|
|
2 4.363016 -0.802283
|
|
3 1.834821 1.328790
|
|
4 0.756118 -0.310552
|
|
5 0.296092 -0.744041
|
|
6 0.106125 0.608147
|
|
D 1
|
|
1 0.050000 1.000000
|
|
F 1
|
|
1 0.605263 1.000000
|
|
F 1
|
|
1 1.903458 1.000000
|
|
F 1
|
|
1 4.999938 1.000000
|
|
G 1
|
|
1 1.601712 1.000000
|
|
G 1
|
|
1 4.404981 1.000000
|
|
H 1
|
|
1 3.584182 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'H','HYDROGEN
|
|
S 6
|
|
1 6.359201 -0.004943
|
|
2 3.546637 0.049579
|
|
3 1.493442 0.037176
|
|
4 0.551948 0.287908
|
|
5 0.207203 0.009543
|
|
6 0.079234 0.770084
|
|
S 6
|
|
1 6.359201 -0.016672
|
|
2 3.546637 -0.005774
|
|
3 1.493442 -0.227982
|
|
4 0.551948 -0.285652
|
|
5 0.207203 -1.071579
|
|
6 0.079234 1.423767
|
|
S 6
|
|
1 6.359201 -0.018886
|
|
2 3.546637 -0.058854
|
|
3 1.493442 -0.556988
|
|
4 0.551948 -1.084022
|
|
5 0.207203 2.721525
|
|
6 0.079234 -1.458091
|
|
S 6
|
|
1 6.359201 -0.081999
|
|
2 3.546637 -0.069460
|
|
3 1.493442 -2.075555
|
|
4 0.551948 4.125180
|
|
5 0.207203 -3.407591
|
|
6 0.079234 1.264873
|
|
S 1
|
|
1 0.102700 1.000000
|
|
P 1
|
|
1 2.292000 1.000000
|
|
P 1
|
|
1 0.838000 1.000000
|
|
P 1
|
|
1 0.292000 1.000000
|
|
D 1
|
|
1 2.062000 1.000000
|
|
D 1
|
|
1 0.662000 1.000000
|
|
F 1
|
|
1 1.397000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Ba','BARIUM
|
|
S 9
|
|
1 7.668827 0.099903
|
|
2 5.899098 -0.539014
|
|
3 4.537768 0.789884
|
|
4 1.939767 -0.919853
|
|
5 0.485416 0.685412
|
|
6 0.316438 0.352069
|
|
7 0.191001 0.313113
|
|
8 0.046602 0.012071
|
|
9 0.019586 0.000195
|
|
S 9
|
|
1 7.668827 -0.020684
|
|
2 5.899098 0.142186
|
|
3 4.537768 -0.235880
|
|
4 1.939767 0.325146
|
|
5 0.485416 -0.241735
|
|
6 0.316438 -0.361947
|
|
7 0.191001 -0.195150
|
|
8 0.046602 0.854162
|
|
9 0.019586 0.372375
|
|
S 9
|
|
1 7.668827 -0.018216
|
|
2 5.899098 -0.083670
|
|
3 4.537768 0.274989
|
|
4 1.939767 -0.559768
|
|
5 0.485416 0.739773
|
|
6 0.316438 1.068059
|
|
7 0.191001 -1.183905
|
|
8 0.046602 -1.686402
|
|
9 0.019586 1.807458
|
|
S 9
|
|
1 7.668827 -0.160137
|
|
2 5.899098 0.132541
|
|
3 4.537768 0.413133
|
|
4 1.939767 -1.481466
|
|
5 0.485416 6.593089
|
|
6 0.316438 -5.746413
|
|
7 0.191001 -0.649048
|
|
8 0.046602 2.273219
|
|
9 0.019586 -1.391931
|
|
S 9
|
|
1 7.668827 2.487652
|
|
2 5.899098 -7.386905
|
|
3 4.537768 5.928959
|
|
4 1.939767 -0.493136
|
|
5 0.485416 -11.812316
|
|
6 0.316438 22.222535
|
|
7 0.191001 -13.106317
|
|
8 0.046602 3.361152
|
|
9 0.019586 -1.492533
|
|
P 8
|
|
1 5.748216 -0.007820
|
|
2 4.359494 0.025098
|
|
3 2.694811 0.130142
|
|
4 2.054688 -0.371710
|
|
5 1.325476 0.045562
|
|
6 0.533933 0.512549
|
|
7 0.252234 0.522043
|
|
8 0.106579 0.115212
|
|
P 8
|
|
1 5.748216 -0.070208
|
|
2 4.359494 0.228384
|
|
3 2.694811 -1.018839
|
|
4 2.054688 1.622011
|
|
5 1.325476 -0.723284
|
|
6 0.533933 -0.759934
|
|
7 0.252234 -0.102172
|
|
8 0.106579 1.116375
|
|
P 8
|
|
1 5.748216 -0.020008
|
|
2 4.359494 0.102486
|
|
3 2.694811 -1.184510
|
|
4 2.054688 2.482766
|
|
5 1.325476 -1.525193
|
|
6 0.533933 -1.791667
|
|
7 0.252234 3.163544
|
|
8 0.106579 -1.697757
|
|
P 8
|
|
1 5.748216 0.441868
|
|
2 4.359494 -1.422805
|
|
3 2.694811 6.538463
|
|
4 2.054688 -12.051914
|
|
5 1.325476 10.226631
|
|
6 0.533933 -6.343621
|
|
7 0.252234 4.041302
|
|
8 0.106579 -1.253559
|
|
P 8
|
|
1 5.748216 -4.314390
|
|
2 4.359494 14.729282
|
|
3 2.694811 -49.406606
|
|
4 2.054688 61.173353
|
|
5 1.325476 -26.324104
|
|
6 0.533933 6.785296
|
|
7 0.252234 -3.050998
|
|
8 0.106579 0.779468
|
|
D 7
|
|
1 1.291237 -0.081526
|
|
2 0.620118 0.242122
|
|
3 0.245894 0.363230
|
|
4 0.100378 0.363001
|
|
5 0.043471 0.279462
|
|
6 0.019366 0.080598
|
|
7 0.005614 0.001495
|
|
D 7
|
|
1 1.291237 -0.226381
|
|
2 0.620118 0.924147
|
|
3 0.245894 0.238044
|
|
4 0.100378 -0.428248
|
|
5 0.043471 -0.294578
|
|
6 0.019366 -0.098393
|
|
7 0.005614 0.000523
|
|
D 7
|
|
1 1.291237 0.073354
|
|
2 0.620118 -1.374534
|
|
3 0.245894 1.685846
|
|
4 0.100378 -0.480729
|
|
5 0.043471 -0.254943
|
|
6 0.019366 -0.159212
|
|
7 0.005614 0.012185
|
|
D 7
|
|
1 1.291237 0.665769
|
|
2 0.620118 -0.112516
|
|
3 0.245894 -1.118617
|
|
4 0.100378 1.996063
|
|
5 0.043471 -1.287636
|
|
6 0.019366 -0.062097
|
|
7 0.005614 -0.065178
|
|
S 1
|
|
1 0.044672 1.000000
|
|
P 1
|
|
1 0.148023 1.000000
|
|
D 1
|
|
1 0.280688 1.000000
|
|
F 1
|
|
1 0.338308 1.000000
|
|
F 1
|
|
1 1.039840 1.000000
|
|
G 1
|
|
1 0.814130 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Cu','COPPER
|
|
S 8
|
|
1 27.846787 -0.019337
|
|
2 21.420605 0.088614
|
|
3 10.537250 -0.355859
|
|
4 2.535596 0.538088
|
|
5 1.249684 0.511137
|
|
6 0.599846 0.147640
|
|
7 0.115508 0.005905
|
|
8 0.040127 0.000168
|
|
S 8
|
|
1 27.846787 -0.002653
|
|
2 21.420605 -0.007542
|
|
3 10.537250 0.079756
|
|
4 2.535596 -0.155301
|
|
5 1.249684 -0.253078
|
|
6 0.599846 -0.028168
|
|
7 0.115508 0.712360
|
|
8 0.040127 0.388847
|
|
S 8
|
|
1 27.846787 -0.108225
|
|
2 21.420605 0.155097
|
|
3 10.537250 0.156606
|
|
4 2.535596 -1.025066
|
|
5 1.249684 -0.115985
|
|
6 0.599846 0.963662
|
|
7 0.115508 0.819969
|
|
8 0.040127 -1.230596
|
|
S 8
|
|
1 27.846787 0.308358
|
|
2 21.420605 -0.499172
|
|
3 10.537250 -0.075195
|
|
4 2.535596 2.516321
|
|
5 1.249684 -2.492951
|
|
6 0.599846 -0.137030
|
|
7 0.115508 1.613150
|
|
8 0.040127 -1.236465
|
|
S 8
|
|
1 27.846787 1.279156
|
|
2 21.420605 -2.318256
|
|
3 10.537250 1.383616
|
|
4 2.535596 2.295548
|
|
5 1.249684 -5.779232
|
|
6 0.599846 4.420432
|
|
7 0.115508 -1.710334
|
|
8 0.040127 0.552647
|
|
S 1
|
|
1 0.020000 1.000000
|
|
P 7
|
|
1 18.594006 0.003652
|
|
2 14.303011 -0.037076
|
|
3 5.631420 0.217120
|
|
4 2.683011 0.440973
|
|
5 1.258573 0.358723
|
|
6 0.574084 0.114846
|
|
7 0.209230 0.007316
|
|
P 7
|
|
1 18.594006 -0.005212
|
|
2 14.303011 0.047110
|
|
3 5.631420 -0.332863
|
|
4 2.683011 -0.357365
|
|
5 1.258573 0.140341
|
|
6 0.574084 0.398939
|
|
7 0.209230 0.415033
|
|
P 7
|
|
1 18.594006 0.004617
|
|
2 14.303011 -0.078992
|
|
3 5.631420 0.652499
|
|
4 2.683011 0.379411
|
|
5 1.258573 -0.901852
|
|
6 0.574084 -0.351232
|
|
7 0.209230 0.465721
|
|
P 7
|
|
1 18.594006 -0.097012
|
|
2 14.303011 0.041139
|
|
3 5.631420 1.373807
|
|
4 2.683011 -1.146739
|
|
5 1.258573 -0.893878
|
|
6 0.574084 1.379927
|
|
7 0.209230 0.241322
|
|
P 7
|
|
1 18.594006 0.774459
|
|
2 14.303011 -1.224682
|
|
3 5.631420 -1.163829
|
|
4 2.683011 3.273509
|
|
5 1.258573 -2.920338
|
|
6 0.574084 0.714647
|
|
7 0.209230 1.304414
|
|
P 1
|
|
1 0.105000 1.000000
|
|
D 6
|
|
1 15.787287 0.084222
|
|
2 7.203213 0.255433
|
|
3 2.973606 0.349966
|
|
4 1.207024 0.341672
|
|
5 0.464046 0.241697
|
|
6 0.161015 0.092583
|
|
D 6
|
|
1 15.787287 -0.103533
|
|
2 7.203213 -0.358095
|
|
3 2.973606 -0.347318
|
|
4 1.207024 0.199302
|
|
5 0.464046 0.494175
|
|
6 0.161015 0.341900
|
|
D 6
|
|
1 15.787287 0.107244
|
|
2 7.203213 0.497247
|
|
3 2.973606 0.016638
|
|
4 1.207024 -0.888579
|
|
5 0.464046 0.062604
|
|
6 0.161015 0.701567
|
|
D 6
|
|
1 15.787287 -0.220914
|
|
2 7.203213 -0.735792
|
|
3 2.973606 1.073012
|
|
4 1.207024 0.353164
|
|
5 0.464046 -0.581493
|
|
6 0.161015 0.748439
|
|
D 1
|
|
1 0.800000 1.000000
|
|
F 1
|
|
1 8.512609 1.000000
|
|
F 1
|
|
1 3.033526 1.000000
|
|
G 1
|
|
1 2.210568 1.000000
|
|
G 1
|
|
1 6.552008 1.000000
|
|
H 1
|
|
1 5.052863 1.000000
|
|
F 1
|
|
1 0.938528 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Cs','CESIUM
|
|
S 8
|
|
1 8.550325 -0.029241
|
|
2 5.842621 0.098301
|
|
3 1.648331 -0.489131
|
|
4 0.671392 -0.089889
|
|
5 0.400830 0.851669
|
|
6 0.172129 0.479902
|
|
7 0.027883 0.010125
|
|
8 0.012661 -0.003102
|
|
S 8
|
|
1 8.550325 0.007746
|
|
2 5.842621 -0.027891
|
|
3 1.648331 0.158615
|
|
4 0.671392 0.012978
|
|
5 0.400830 -0.331365
|
|
6 0.172129 -0.288264
|
|
7 0.027883 0.824514
|
|
8 0.012661 0.326060
|
|
S 8
|
|
1 8.550325 -0.090949
|
|
2 5.842621 0.250139
|
|
3 1.648331 -1.343357
|
|
4 0.671392 2.095624
|
|
5 0.400830 0.865253
|
|
6 0.172129 -2.085356
|
|
7 0.027883 0.323332
|
|
8 0.012661 0.213379
|
|
S 8
|
|
1 8.550325 0.004514
|
|
2 5.842621 0.127845
|
|
3 1.648331 -2.360678
|
|
4 0.671392 10.218845
|
|
5 0.400830 -11.064696
|
|
6 0.172129 3.633466
|
|
7 0.027883 0.018365
|
|
8 0.012661 -0.454664
|
|
S 8
|
|
1 8.550325 0.847149
|
|
2 5.842621 -1.482328
|
|
3 1.648331 1.310117
|
|
4 0.671392 0.831124
|
|
5 0.400830 -2.982324
|
|
6 0.172129 2.502452
|
|
7 0.027883 -2.935821
|
|
8 0.012661 2.379018
|
|
P 7
|
|
1 5.889092 -0.000325
|
|
2 3.217760 0.082741
|
|
3 2.244936 -0.211311
|
|
4 0.872867 -0.117777
|
|
5 0.570741 0.476090
|
|
6 0.245890 0.583238
|
|
7 0.102479 0.177461
|
|
P 7
|
|
1 5.889092 0.005847
|
|
2 3.217760 -0.189345
|
|
3 2.244936 0.461426
|
|
4 0.872867 0.084312
|
|
5 0.570741 -1.477717
|
|
6 0.245890 0.496504
|
|
7 0.102479 0.743335
|
|
P 7
|
|
1 5.889092 0.006016
|
|
2 3.217760 -0.338322
|
|
3 2.244936 0.938988
|
|
4 0.872867 -1.750300
|
|
5 0.570741 -0.125834
|
|
6 0.245890 2.355014
|
|
7 0.102479 -1.617844
|
|
P 7
|
|
1 5.889092 0.041785
|
|
2 3.217760 -0.862073
|
|
3 2.244936 2.321945
|
|
4 0.872867 -8.889588
|
|
5 0.570741 10.274385
|
|
6 0.245890 -4.504365
|
|
7 0.102479 1.535194
|
|
P 7
|
|
1 5.889092 1.462653
|
|
2 3.217760 -9.708347
|
|
3 2.244936 12.988980
|
|
4 0.872867 -11.840361
|
|
5 0.570741 9.445273
|
|
6 0.245890 -2.563085
|
|
7 0.102479 0.649430
|
|
D 6
|
|
1 2.495395 0.022198
|
|
2 1.888219 -0.045568
|
|
3 0.402947 0.182091
|
|
4 0.060596 0.380572
|
|
5 0.023404 0.370509
|
|
6 0.009039 0.408565
|
|
D 6
|
|
1 2.495395 0.017088
|
|
2 1.888219 -0.103040
|
|
3 0.402947 0.996033
|
|
4 0.060596 0.008025
|
|
5 0.023404 -0.220790
|
|
6 0.009039 -0.121410
|
|
D 6
|
|
1 2.495395 1.332417
|
|
2 1.888219 -1.771911
|
|
3 0.402947 -0.026731
|
|
4 0.060596 1.152020
|
|
5 0.023404 -0.978846
|
|
6 0.009039 0.085496
|
|
D 6
|
|
1 2.495395 -2.102233
|
|
2 1.888219 2.905964
|
|
3 0.402947 -0.707112
|
|
4 0.060596 0.884276
|
|
5 0.023404 -0.643690
|
|
6 0.009039 0.025097
|
|
S 1
|
|
1 0.070711 1.000000
|
|
P 1
|
|
1 0.172591 1.000000
|
|
D 1
|
|
1 0.227673 1.000000
|
|
F 1
|
|
1 0.349853 1.000000
|
|
F 1
|
|
1 0.711023 1.000000
|
|
G 1
|
|
1 0.626345 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Ca','CALCIUM
|
|
S 8
|
|
1 13.477361 -0.068812
|
|
2 10.366318 0.195841
|
|
3 4.451759 -0.499643
|
|
4 1.034535 0.486822
|
|
5 0.564680 0.488475
|
|
6 0.301117 0.248699
|
|
7 0.067769 0.012110
|
|
8 0.026665 0.000284
|
|
S 8
|
|
1 13.477361 0.015699
|
|
2 10.366318 -0.049635
|
|
3 4.451759 0.145436
|
|
4 1.034535 -0.147502
|
|
5 0.564680 -0.288572
|
|
6 0.301117 -0.173348
|
|
7 0.067769 0.762592
|
|
8 0.026665 0.417691
|
|
S 8
|
|
1 13.477361 -0.006948
|
|
2 10.366318 0.056970
|
|
3 4.451759 -0.266642
|
|
4 1.034535 0.537766
|
|
5 0.564680 0.557346
|
|
6 0.301117 -0.600386
|
|
7 0.067769 -1.666858
|
|
8 0.026665 1.730097
|
|
S 8
|
|
1 13.477361 0.044286
|
|
2 10.366318 0.050856
|
|
3 4.451759 -0.712139
|
|
4 1.034535 3.410218
|
|
5 0.564680 -2.419355
|
|
6 0.301117 -1.067876
|
|
7 0.067769 1.860022
|
|
8 0.026665 -1.143686
|
|
S 8
|
|
1 13.477361 -0.921727
|
|
2 10.366318 1.420992
|
|
3 4.451759 -0.257945
|
|
4 1.034535 -5.485149
|
|
5 0.564680 11.036964
|
|
6 0.301117 -7.473783
|
|
7 0.067769 2.506560
|
|
8 0.026665 -1.146327
|
|
P 7
|
|
1 7.675629 0.027362
|
|
2 5.900655 -0.084484
|
|
3 2.665766 -0.076649
|
|
4 2.044642 0.276402
|
|
5 0.918736 0.457956
|
|
6 0.421800 0.386995
|
|
7 0.176537 0.089635
|
|
P 7
|
|
1 7.675629 -0.006243
|
|
2 5.900655 0.048318
|
|
3 2.665766 0.507648
|
|
4 2.044642 -1.036016
|
|
5 0.918736 -0.312149
|
|
6 0.421800 0.190137
|
|
7 0.176537 0.856880
|
|
P 7
|
|
1 7.675629 -0.143357
|
|
2 5.900655 0.357390
|
|
3 2.665766 -0.230640
|
|
4 2.044642 -0.669554
|
|
5 0.918736 -0.480028
|
|
6 0.421800 2.213388
|
|
7 0.176537 -1.590456
|
|
P 7
|
|
1 7.675629 0.058709
|
|
2 5.900655 0.165904
|
|
3 2.665766 -0.848016
|
|
4 2.044642 -1.519120
|
|
5 0.918736 4.069132
|
|
6 0.421800 -3.376440
|
|
7 0.176537 1.237197
|
|
P 7
|
|
1 7.675629 -0.469099
|
|
2 5.900655 0.136810
|
|
3 2.665766 11.935066
|
|
4 2.044642 -15.506656
|
|
5 0.918736 6.743602
|
|
6 0.421800 -3.357922
|
|
7 0.176537 0.946169
|
|
D 6
|
|
1 5.262963 0.040805
|
|
2 2.239047 0.180718
|
|
3 0.848828 0.299968
|
|
4 0.301758 0.306863
|
|
5 0.100864 0.372598
|
|
6 0.032751 0.268735
|
|
D 6
|
|
1 5.262963 0.038233
|
|
2 2.239047 0.386451
|
|
3 0.848828 0.541224
|
|
4 0.301758 -0.149400
|
|
5 0.100864 -0.398345
|
|
6 0.032751 -0.278415
|
|
D 6
|
|
1 5.262963 -0.005744
|
|
2 2.239047 -0.907685
|
|
3 0.848828 0.505431
|
|
4 0.301758 0.676700
|
|
5 0.100864 -0.408355
|
|
6 0.032751 -0.242543
|
|
D 6
|
|
1 5.262963 -0.148799
|
|
2 2.239047 -0.740245
|
|
3 0.848828 1.361242
|
|
4 0.301758 -0.985972
|
|
5 0.100864 -0.143122
|
|
6 0.032751 0.651668
|
|
S 1
|
|
1 0.026301 1.000000
|
|
P 1
|
|
1 0.027772 1.000000
|
|
D 1
|
|
1 0.053700 1.000000
|
|
F 1
|
|
1 0.488300 1.000000
|
|
F 1
|
|
1 0.116500 1.000000
|
|
G 1
|
|
1 0.146600 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Ti','TITANIUM
|
|
S 8
|
|
1 15.219933 -0.073265
|
|
2 11.699608 0.235541
|
|
3 5.687890 -0.550536
|
|
4 1.336288 0.594155
|
|
5 0.624474 0.540870
|
|
6 0.295808 0.112045
|
|
7 0.076436 0.007476
|
|
8 0.029425 0.002550
|
|
S 8
|
|
1 15.219933 0.013450
|
|
2 11.699608 -0.052264
|
|
3 5.687890 0.146213
|
|
4 1.336288 -0.175669
|
|
5 0.624474 -0.328641
|
|
6 0.295808 -0.040926
|
|
7 0.076436 0.732596
|
|
8 0.029425 0.402040
|
|
S 8
|
|
1 15.219933 -0.031752
|
|
2 11.699608 -0.047623
|
|
3 5.687890 0.467057
|
|
4 1.336288 -1.441960
|
|
5 0.624474 0.064029
|
|
6 0.295808 1.247941
|
|
7 0.076436 0.439242
|
|
8 0.029425 -1.071834
|
|
S 8
|
|
1 15.219933 0.218320
|
|
2 11.699608 -0.247574
|
|
3 5.687890 -0.446350
|
|
4 1.336288 3.082414
|
|
5 0.624474 -3.762793
|
|
6 0.295808 0.834080
|
|
7 0.076436 1.745087
|
|
8 0.029425 -1.609358
|
|
S 8
|
|
1 15.219933 1.388743
|
|
2 11.699608 -2.346606
|
|
3 5.687890 1.066202
|
|
4 1.336288 2.494357
|
|
5 0.624474 -6.218348
|
|
6 0.295808 5.573711
|
|
7 0.076436 -3.234025
|
|
8 0.029425 1.721845
|
|
S 1
|
|
1 0.015000 1.000000
|
|
P 7
|
|
1 10.379118 0.020139
|
|
2 7.983937 -0.041713
|
|
3 6.141490 -0.055348
|
|
4 2.303689 0.302880
|
|
5 1.071753 0.469056
|
|
6 0.489880 0.321537
|
|
7 0.203240 0.059823
|
|
P 7
|
|
1 10.379118 -0.026727
|
|
2 7.983937 0.062910
|
|
3 6.141490 0.030277
|
|
4 2.303689 -0.360398
|
|
5 1.071753 -0.351747
|
|
6 0.489880 0.285495
|
|
7 0.203240 0.209200
|
|
P 7
|
|
1 10.379118 -0.027196
|
|
2 7.983937 0.046963
|
|
3 6.141490 0.132917
|
|
4 2.303689 -0.967489
|
|
5 1.071753 -0.049570
|
|
6 0.489880 1.032371
|
|
7 0.203240 0.339639
|
|
P 7
|
|
1 10.379118 -0.454481
|
|
2 7.983937 1.483150
|
|
3 6.141490 -1.151116
|
|
4 2.303689 -1.513356
|
|
5 1.071753 2.250354
|
|
6 0.489880 -0.353750
|
|
7 0.203240 -1.724932
|
|
P 7
|
|
1 10.379118 1.620289
|
|
2 7.983937 -5.832172
|
|
3 6.141490 5.768479
|
|
4 2.303689 -1.251463
|
|
5 1.071753 -1.431923
|
|
6 0.489880 3.248779
|
|
7 0.203240 -3.349661
|
|
P 1
|
|
1 0.100000 1.000000
|
|
D 6
|
|
1 6.490086 0.059096
|
|
2 2.981939 0.226612
|
|
3 1.253123 0.323168
|
|
4 0.508429 0.354961
|
|
5 0.196258 0.285475
|
|
6 0.070470 0.114711
|
|
D 6
|
|
1 6.490086 -0.050402
|
|
2 2.981939 -0.335530
|
|
3 1.253123 -0.400756
|
|
4 0.508429 0.083919
|
|
5 0.196258 0.478069
|
|
6 0.070470 0.376742
|
|
D 6
|
|
1 6.490086 -0.013220
|
|
2 2.981939 -0.584162
|
|
3 1.253123 -0.113546
|
|
4 0.508429 0.898000
|
|
5 0.196258 -0.079932
|
|
6 0.070470 -0.602523
|
|
D 6
|
|
1 6.490086 -0.181592
|
|
2 2.981939 -0.981880
|
|
3 1.253123 1.426799
|
|
4 0.508429 -0.322724
|
|
5 0.196258 -0.700484
|
|
6 0.070470 0.629163
|
|
D 1
|
|
1 0.035000 1.000000
|
|
F 1
|
|
1 0.412936 1.000000
|
|
F 1
|
|
1 1.318974 1.000000
|
|
F 1
|
|
1 3.218988 1.000000
|
|
G 1
|
|
1 1.198889 1.000000
|
|
G 1
|
|
1 3.118753 1.000000
|
|
H 1
|
|
1 2.558085 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Na','SODIUM
|
|
S 6
|
|
1 1.478260 0.016543
|
|
2 0.730245 -0.070302
|
|
3 0.310223 -0.112523
|
|
4 0.092031 0.249490
|
|
5 0.043335 -0.049536
|
|
6 0.019667 0.919011
|
|
S 6
|
|
1 1.478260 0.047476
|
|
2 0.730245 -0.203137
|
|
3 0.310223 -0.054702
|
|
4 0.092031 0.305867
|
|
5 0.043335 1.913205
|
|
6 0.019667 -1.942172
|
|
S 6
|
|
1 1.478260 -0.141159
|
|
2 0.730245 0.624950
|
|
3 0.310223 -0.305184
|
|
4 0.092031 -3.427996
|
|
5 0.043335 5.157414
|
|
6 0.019667 -2.323563
|
|
S 6
|
|
1 1.478260 0.525461
|
|
2 0.730245 -2.551559
|
|
3 0.310223 4.755408
|
|
4 0.092031 -5.892065
|
|
5 0.043335 5.132835
|
|
6 0.019667 -1.748376
|
|
S 1
|
|
1 0.023070 1.000000
|
|
P 6
|
|
1 1.191176 0.008098
|
|
2 0.688275 -0.046550
|
|
3 0.158308 -0.009617
|
|
4 0.094423 0.244709
|
|
5 0.036269 0.617743
|
|
6 0.014748 0.251068
|
|
P 6
|
|
1 1.191176 0.040009
|
|
2 0.688275 -0.174299
|
|
3 0.158308 0.297309
|
|
4 0.094423 1.054921
|
|
5 0.036269 -0.693321
|
|
6 0.014748 -0.360859
|
|
P 6
|
|
1 1.191176 0.049373
|
|
2 0.688275 -0.316164
|
|
3 0.158308 3.096768
|
|
4 0.094423 -3.109690
|
|
5 0.036269 0.145766
|
|
6 0.014748 0.651657
|
|
D 1
|
|
1 0.136700 1.000000
|
|
D 1
|
|
1 0.063600 1.000000
|
|
F 1
|
|
1 0.139700 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Be','BERYLLIUM
|
|
S 6
|
|
1 1.534946 0.031822
|
|
2 1.126766 -0.284692
|
|
3 0.791542 0.134293
|
|
4 0.178640 0.447713
|
|
5 0.073776 0.501301
|
|
6 0.032780 0.143845
|
|
S 6
|
|
1 1.534946 0.371714
|
|
2 1.126766 -1.460040
|
|
3 0.791542 1.125926
|
|
4 0.178640 1.598045
|
|
5 0.073776 -1.306671
|
|
6 0.032780 -0.328239
|
|
S 6
|
|
1 1.534946 1.888350
|
|
2 1.126766 -6.876878
|
|
3 0.791542 6.623484
|
|
4 0.178640 -1.836895
|
|
5 0.073776 -0.300817
|
|
6 0.032780 1.035726
|
|
S 6
|
|
1 1.534946 -2.442333
|
|
2 1.126766 3.460239
|
|
3 0.791542 0.148521
|
|
4 0.178640 -3.441646
|
|
5 0.073776 4.916180
|
|
6 0.032780 -2.706087
|
|
S 1
|
|
1 0.058900 1.000000
|
|
P 3
|
|
1 3.619000 0.029105
|
|
2 0.711000 0.169466
|
|
3 0.195100 0.512969
|
|
P 1
|
|
1 0.143800 1.000000
|
|
P 1
|
|
1 0.049940 1.000000
|
|
D 1
|
|
1 0.180300 1.000000
|
|
D 1
|
|
1 0.348000 1.000000
|
|
F 1
|
|
1 0.325000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'K','POTASSIUM
|
|
S 8
|
|
1 12.069048 -0.070763
|
|
2 9.279420 0.193428
|
|
3 3.843824 -0.493653
|
|
4 0.980495 0.365802
|
|
5 0.507987 0.597102
|
|
6 0.235140 0.269210
|
|
7 0.038580 0.004569
|
|
8 0.016566 -0.001158
|
|
S 8
|
|
1 12.069048 0.013322
|
|
2 9.279420 -0.039190
|
|
3 3.843824 0.111796
|
|
4 0.980495 -0.089775
|
|
5 0.507987 -0.205832
|
|
6 0.235140 -0.178814
|
|
7 0.038580 0.722698
|
|
8 0.016566 0.404078
|
|
S 8
|
|
1 12.069048 -0.070942
|
|
2 9.279420 0.237264
|
|
3 3.843824 -0.832982
|
|
4 0.980495 2.382744
|
|
5 0.507987 -0.673282
|
|
6 0.235140 -1.321024
|
|
7 0.038580 0.256722
|
|
8 0.016566 0.200108
|
|
S 8
|
|
1 12.069048 -0.676705
|
|
2 9.279420 0.981397
|
|
3 3.843824 0.157663
|
|
4 0.980495 -4.793247
|
|
5 0.507987 7.530417
|
|
6 0.235140 -3.931210
|
|
7 0.038580 0.344567
|
|
8 0.016566 0.214648
|
|
S 8
|
|
1 12.069048 3.855148
|
|
2 9.279420 -6.361399
|
|
3 3.843824 4.304962
|
|
4 0.980495 -3.593827
|
|
5 0.507987 2.455262
|
|
6 0.235140 0.029479
|
|
7 0.038580 -1.678517
|
|
8 0.016566 1.479492
|
|
P 7
|
|
1 7.064005 0.026186
|
|
2 5.416953 -0.071147
|
|
3 2.711517 -0.143338
|
|
4 2.078824 0.267792
|
|
5 0.854092 0.438107
|
|
6 0.374019 0.435410
|
|
7 0.154283 0.129704
|
|
P 7
|
|
1 7.064005 -0.020278
|
|
2 5.416953 0.058346
|
|
3 2.711517 0.636570
|
|
4 2.078824 -1.049953
|
|
5 0.854092 -0.752403
|
|
6 0.374019 0.731023
|
|
7 0.154283 0.490763
|
|
P 7
|
|
1 7.064005 0.056535
|
|
2 5.416953 -0.182992
|
|
3 2.711517 -0.820658
|
|
4 2.078824 2.129538
|
|
5 0.854092 -0.701656
|
|
6 0.374019 -1.213006
|
|
7 0.154283 1.325680
|
|
P 7
|
|
1 7.064005 -0.052045
|
|
2 5.416953 0.351154
|
|
3 2.711517 -0.198625
|
|
4 2.078824 -2.045908
|
|
5 0.854092 3.768536
|
|
6 0.374019 -3.432447
|
|
7 0.154283 1.536047
|
|
P 7
|
|
1 7.064005 0.317572
|
|
2 5.416953 -1.767431
|
|
3 2.711517 14.615325
|
|
4 2.078824 -16.279295
|
|
5 0.854092 5.501568
|
|
6 0.374019 -2.784944
|
|
7 0.154283 0.858224
|
|
D 6
|
|
1 2.800270 0.032813
|
|
2 0.814743 0.081949
|
|
3 0.214162 0.087435
|
|
4 0.052469 0.259192
|
|
5 0.016177 0.660947
|
|
6 0.005297 0.221836
|
|
D 6
|
|
1 2.800270 0.280064
|
|
2 0.814743 0.749156
|
|
3 0.214162 0.132601
|
|
4 0.052469 -0.071315
|
|
5 0.016177 -0.117915
|
|
6 0.005297 -0.046267
|
|
D 6
|
|
1 2.800270 -0.692360
|
|
2 0.814743 0.054140
|
|
3 0.214162 0.860364
|
|
4 0.052469 -0.224203
|
|
5 0.016177 -0.015374
|
|
6 0.005297 -0.066302
|
|
D 6
|
|
1 2.800270 0.949204
|
|
2 0.814743 -1.163227
|
|
3 0.214162 0.913016
|
|
4 0.052469 -0.114406
|
|
5 0.016177 -0.062331
|
|
6 0.005297 -0.050799
|
|
S 1
|
|
1 0.018206 1.000000
|
|
P 1
|
|
1 0.174519 1.000000
|
|
D 1
|
|
1 0.070000 1.000000
|
|
F 1
|
|
1 0.204000 1.000000
|
|
F 1
|
|
1 0.068000 1.000000
|
|
G 1
|
|
1 0.888000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'He','HELIUM
|
|
S 6
|
|
1 14.724593 0.035459
|
|
2 5.876024 0.096816
|
|
3 2.184104 0.214521
|
|
4 0.859307 0.340033
|
|
5 0.346900 0.349025
|
|
6 0.140004 0.133138
|
|
S 6
|
|
1 14.724593 -0.057627
|
|
2 5.876024 -0.205015
|
|
3 2.184104 -0.625120
|
|
4 0.859307 -0.249861
|
|
5 0.346900 0.718294
|
|
6 0.140004 0.368902
|
|
S 6
|
|
1 14.724593 -0.104628
|
|
2 5.876024 -0.758661
|
|
3 2.184104 -0.418641
|
|
4 0.859307 1.932151
|
|
5 0.346900 -0.644297
|
|
6 0.140004 -0.560811
|
|
S 1
|
|
1 0.297600 1.000000
|
|
P 1
|
|
1 5.994000 1.000000
|
|
P 1
|
|
1 1.745000 1.000000
|
|
P 1
|
|
1 0.560000 1.000000
|
|
D 1
|
|
1 4.299000 1.000000
|
|
D 1
|
|
1 1.223000 1.000000
|
|
F 1
|
|
1 2.680000 1.000000
|
|
');
|
|
INSERT INTO "data_tab" VALUES(8,'Cr','CHROMIUM
|
|
S 8
|
|
1 20.873522 -0.018325
|
|
2 12.659846 0.201956
|
|
3 7.354468 -0.536231
|
|
4 1.649421 0.566443
|
|
5 0.787288 0.532355
|
|
6 0.374416 0.127019
|
|
7 0.091528 0.007694
|
|
8 0.033937 0.002901
|
|
S 8
|
|
1 20.873522 0.002335
|
|
2 12.659846 -0.045706
|
|
3 7.354468 0.140403
|
|
4 1.649421 -0.174037
|
|
5 0.787288 -0.303901
|
|
6 0.374416 -0.042007
|
|
7 0.091528 0.705589
|
|
8 0.033937 0.424512
|
|
S 8
|
|
1 20.873522 -0.036655
|
|
2 12.659846 -0.029926
|
|
3 7.354468 0.423092
|
|
4 1.649421 -1.499751
|
|
5 0.787288 0.165705
|
|
6 0.374416 1.210049
|
|
7 0.091528 0.386886
|
|
8 0.033937 -0.996321
|
|
S 8
|
|
1 20.873522 0.129840
|
|
2 12.659846 -0.235286
|
|
3 7.354468 -0.277227
|
|
4 1.649421 2.934469
|
|
5 0.787288 -3.649836
|
|
6 0.374416 0.800115
|
|
7 0.091528 1.697296
|
|
8 0.033937 -1.562651
|
|
S 8
|
|
1 20.873522 0.639757
|
|
2 12.659846 -1.921269
|
|
3 7.354468 1.489592
|
|
4 1.649421 2.333281
|
|
5 0.787288 -5.963462
|
|
6 0.374416 5.188380
|
|
7 0.091528 -2.795759
|
|
8 0.033937 1.354657
|
|
S 1
|
|
1 0.017000 1.000000
|
|
P 7
|
|
1 18.121991 0.001927
|
|
2 7.510490 -0.101677
|
|
3 4.409955 0.147326
|
|
4 2.158933 0.363875
|
|
5 1.057519 0.420813
|
|
6 0.501316 0.223477
|
|
7 0.210059 0.031914
|
|
P 7
|
|
1 18.121991 -0.002319
|
|
2 7.510490 0.105040
|
|
3 4.409955 -0.185359
|
|
4 2.158933 -0.399926
|
|
5 1.057519 -0.132928
|
|
6 0.501316 0.338694
|
|
7 0.210059 0.261723
|
|
P 7
|
|
1 18.121991 0.004053
|
|
2 7.510490 -0.208320
|
|
3 4.409955 0.412232
|
|
4 2.158933 0.836587
|
|
5 1.057519 -0.523185
|
|
6 0.501316 -0.791625
|
|
7 0.210059 -0.067599
|
|
P 7
|
|
1 18.121991 -0.008795
|
|
2 7.510490 0.477214
|
|
3 4.409955 -1.520743
|
|
4 2.158933 0.051536
|
|
5 1.057519 1.847344
|
|
6 0.501316 -0.964678
|
|
7 0.210059 -1.210775
|
|
P 7
|
|
1 18.121991 0.067259
|
|
2 7.510490 0.232599
|
|
3 4.409955 -2.573728
|
|
4 2.158933 3.554905
|
|
5 1.057519 -1.415443
|
|
6 0.501316 -1.415038
|
|
7 0.210059 2.671861
|
|
P 1
|
|
1 0.105000 1.000000
|
|
D 6
|
|
1 8.430220 0.074668
|
|
2 3.951450 0.244538
|
|
3 1.658641 0.337668
|
|
4 0.684856 0.347566
|
|
5 0.269935 0.255319
|
|
6 0.098084 0.093373
|
|
D 6
|
|
1 8.430220 -0.077497
|
|
2 3.951450 -0.344496
|
|
3 1.658641 -0.362186
|
|
4 0.684856 0.128854
|
|
5 0.269935 0.490414
|
|
6 0.098084 0.357756
|
|
D 6
|
|
1 8.430220 -0.065325
|
|
2 3.951450 -0.567648
|
|
3 1.658641 -0.038105
|
|
4 0.684856 0.873066
|
|
5 0.269935 -0.117794
|
|
6 0.098084 -0.597830
|
|
D 6
|
|
1 8.430220 -0.238828
|
|
2 3.951450 -0.854329
|
|
3 1.658641 1.385147
|
|
4 0.684856 -0.327994
|
|
5 0.269935 -0.738872
|
|
6 0.098084 0.651519
|
|
D 1
|
|
1 0.049000 1.000000
|
|
F 1
|
|
1 0.550420 1.000000
|
|
F 1
|
|
1 1.743525 1.000000
|
|
F 1
|
|
1 4.486405 1.000000
|
|
G 1
|
|
1 1.455987 1.000000
|
|
G 1
|
|
1 3.945120 1.000000
|
|
H 1
|
|
1 3.164456 1.000000
|
|
');
|
|
CREATE TABLE format_tab(format TEXT);
|
|
INSERT INTO "format_tab" VALUES('BFD-Pseudo');
|
|
DELETE FROM sqlite_sequence;
|
|
INSERT INTO "sqlite_sequence" VALUES('basis_tab',5);
|
|
CREATE VIEW output_tab AS
|
|
SELECT basis_id,
|
|
name,
|
|
description,
|
|
elt,
|
|
data
|
|
FROM basis_tab
|
|
NATURAL JOIN data_tab;
|
|
COMMIT;
|