mirror of
https://github.com/QuantumPackage/qp2.git
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967 lines
35 KiB
Plaintext
967 lines
35 KiB
Plaintext
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version v0.8.12
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: 3ZaPa-NR
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! Description: Triple Zeta augmented + polarization (nonrelativistic)
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! Role: orbital
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! Version: 1 (Data from Supplemental Information of publications)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 6
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1 0.4900000000E+02 0.2858829669E-02
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2 0.1244050400E+02 0.1359826619E-01
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3 0.2829825000E+01 0.7681981526E-01
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4 0.7995040000E+00 0.2548902209E+00
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5 0.2585190000E+00 0.4987633678E+00
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6 0.8994700000E-01 0.2961894029E+00
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S 1
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1 0.3103180000E+00 0.1000000000E+01
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S 1
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|
1 0.9530200000E-01 0.1000000000E+01
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S 1
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1 0.2433971938E-01 0.1000000000E+01
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P 1
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1 0.1646798000E+01 0.1000000000E+01
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P 1
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|
1 0.4280520000E+00 0.1000000000E+01
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P 1
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1 0.1112635000E+00 0.1000000000E+01
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D 1
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1 0.1064733810E+01 0.1000000000E+01
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HELIUM
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S 7
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1 0.5287276710E+03 0.9361632478E-03
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2 0.7945110200E+02 0.7228605369E-02
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3 0.1801203100E+02 0.3597814569E-01
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4 0.5096066000E+01 0.1273785500E+00
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5 0.1609886000E+01 0.3089348849E+00
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6 0.5363380000E+00 0.4528136649E+00
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7 0.1833730000E+00 0.2390443750E+00
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S 1
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|
1 0.9425970000E+00 0.1000000000E+01
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S 1
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|
1 0.2984770000E+00 0.1000000000E+01
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S 1
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1 0.6269490000E-01 0.9361632478E-03
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P 1
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1 0.3283856000E+01 0.1000000000E+01
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P 1
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1 0.7918470000E+00 0.1000000000E+01
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P 1
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1 0.1909406000E+00 0.1000000000E+01
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D 1
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1 0.1885921988E+01 0.1000000000E+01
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LITHIUM
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S 7
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1 0.1023528986E+04 0.1176906560E-02
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2 0.1568802470E+03 0.9082424897E-02
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3 0.3477573100E+02 0.4639108683E-01
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4 0.9874288000E+01 0.1562665162E+00
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5 0.3194671000E+01 0.3631238427E+00
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6 0.1068784000E+01 0.4683479353E+00
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7 0.3477200000E+00 0.1201198716E+00
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S 5
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1 0.3194671000E+01 -0.7509097698E-02
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2 0.1068784000E+01 -0.4456212389E-01
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3 0.3477200000E+00 -0.1154669643E+00
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4 0.1089060000E+00 0.3764137277E+00
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5 0.3475700000E-01 0.7490225100E+00
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S 1
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1 0.1211160000E+00 0.1000000000E+01
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S 1
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1 0.3516400000E-01 0.1000000000E+01
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S 1
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1 0.8402212555E-02 0.1000000000E+01
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P 5
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1 0.3269148000E+01 0.8684745278E-02
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2 0.6514370000E+00 0.4793297639E-01
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3 0.1694970000E+00 0.2108924140E+00
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4 0.5572500000E-01 0.5290231839E+00
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5 0.2048200000E-01 0.3810909679E+00
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P 1
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1 0.5563990000E+00 0.1000000000E+01
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P 1
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1 0.2689100000E-01 0.1000000000E+01
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P 1
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1 0.7528261000E-02 0.1000000000E+01
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D 1
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1 0.1778530000E+00 0.1000000000E+01
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D 1
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1 0.7999600000E-01 0.1000000000E+01
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D 1
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1 0.3598117000E-01 0.1000000000E+01
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F 1
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1 0.1607629495E+00 0.1000000000E+01
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BERYLLIUM
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S 8
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1 0.3605264893E+04 0.5057968348E-03
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2 0.5665694960E+03 0.3917964404E-02
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3 0.1230207180E+03 0.2131157000E-01
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4 0.3450903200E+02 0.8018904122E-01
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5 0.1148680500E+02 0.2133909797E+00
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6 0.4154475000E+01 0.4109517450E+00
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7 0.1512418000E+01 0.3776870027E+00
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8 0.5271060000E+00 0.5068077217E-01
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S 6
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1 0.1148680500E+02 -0.3557189229E-02
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2 0.4154475000E+01 -0.1743701452E-01
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3 0.1512418000E+01 -0.8669752678E-01
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4 0.5271060000E+00 -0.3108383636E-02
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5 0.1742870000E+00 0.5416130096E+00
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6 0.5728900000E-01 0.5466090179E+00
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S 1
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1 0.3863980000E+00 0.1000000000E+01
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S 1
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1 0.5789800000E-01 0.1000000000E+01
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S 1
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1 0.1883117800E-01 0.1000000000E+01
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P 5
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1 0.7442141000E+01 0.1072920376E-01
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2 0.1578057000E+01 0.6279258237E-01
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3 0.4360590000E+00 0.2472069018E+00
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4 0.1444770000E+00 0.5220916062E+00
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5 0.5005500000E-01 0.3562712247E+00
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P 1
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1 0.3973830000E+00 0.1000000000E+01
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P 1
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1 0.1835900000E+00 0.1000000000E+01
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P 1
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1 0.1734188200E-01 0.1000000000E+01
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D 1
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1 0.4120860000E+00 0.1000000000E+01
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D 1
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1 0.1686230000E+00 0.1000000000E+01
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D 1
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1 0.6899947000E-01 0.1000000000E+01
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F 1
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1 0.3201466944E+00 0.1000000000E+01
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BORON
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S 8
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1 0.5829165067E+04 0.4945001096E-03
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2 0.9122056560E+03 0.3831758535E-02
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3 0.1988655040E+03 0.2076150037E-01
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4 0.5584009600E+02 0.7873594197E-01
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5 0.1854911200E+02 0.2135522291E+00
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6 0.6713220000E+01 0.4137040531E+00
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7 0.2467288000E+01 0.3737702446E+00
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8 0.8767780000E+00 0.5166459256E-01
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S 7
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1 0.5584009600E+02 -0.3524406774E-03
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2 0.1854911200E+02 -0.4367059940E-02
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3 0.6713220000E+01 -0.2308112905E-01
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4 0.2467288000E+01 -0.9434591932E-01
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5 0.8767780000E+00 0.2942758098E-01
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6 0.2957540000E+00 0.5676314143E+00
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7 0.9675200000E-01 0.5043162092E+00
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S 1
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1 0.6811950000E+00 0.1000000000E+01
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S 1
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1 0.9638000000E-01 0.1000000000E+01
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S 1
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1 0.3173481087E-01 0.1000000000E+01
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P 6
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1 0.2243545800E+02 0.5031967739E-02
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2 0.5098684000E+01 0.3286766619E-01
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3 0.1496516000E+01 0.1316624430E+00
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4 0.5088020000E+00 0.3319141269E+00
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5 0.1815410000E+00 0.4719490429E+00
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6 0.6484400000E-01 0.2589252699E+00
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P 1
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1 0.3420050000E+00 0.1000000000E+01
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P 1
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1 0.1036870000E+00 0.1000000000E+01
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P 1
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1 0.2518422528E-01 0.1000000000E+01
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D 1
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1 0.7003870000E+00 0.1000000000E+01
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D 1
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1 0.2255380000E+00 0.1000000000E+01
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D 1
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1 0.7262754000E-01 0.1000000000E+01
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F 1
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1 0.5364897445E+00 0.1000000000E+01
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CARBON
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S 9
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1 0.1015500000E+05 0.3156732957E-03
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2 0.2346160177E+04 0.1725749618E-02
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3 0.5154085610E+03 0.1037328263E-01
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4 0.1440339340E+03 0.4080649103E-01
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5 0.4728273700E+02 0.1273885730E+00
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6 0.1712956000E+02 0.2943114843E+00
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7 0.6528889000E+01 0.4369101365E+00
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8 0.2526241000E+01 0.2320752643E+00
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9 0.9666760000E+00 0.1059361372E-01
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S 7
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1 0.4728273700E+02 -0.1492554323E-02
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2 0.1712956000E+02 -0.9591417528E-02
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3 0.6528889000E+01 -0.4955239610E-01
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4 0.2526241000E+01 -0.9028977181E-01
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5 0.9666760000E+00 0.1693337610E+00
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6 0.3588470000E+00 0.5866037274E+00
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7 0.1273270000E+00 0.3797681152E+00
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S 1
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1 0.9995730000E+00 0.1000000000E+01
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S 1
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1 0.1337080000E+00 0.1000000000E+01
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S 1
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1 0.5030293341E-01 0.1000000000E+01
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P 6
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1 0.3471745600E+02 0.5324816608E-02
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2 0.7967846000E+01 0.3579802669E-01
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3 0.2381698000E+01 0.1418242579E+00
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4 0.8160440000E+00 0.3420609549E+00
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5 0.2896050000E+00 0.4643373158E+00
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6 0.1008240000E+00 0.2506918539E+00
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P 1
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1 0.4829570000E+00 0.1000000000E+01
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P 1
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1 0.1464080000E+00 0.1000000000E+01
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P 1
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1 0.4089341379E-01 0.1000000000E+01
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D 1
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1 0.1152629000E+01 0.1000000000E+01
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D 1
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1 0.3512870000E+00 0.1000000000E+01
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D 1
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1 0.1070618000E+00 0.1000000000E+01
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F 1
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1 0.8081965655E+00 0.1000000000E+01
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NITROGEN
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S 9
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1 0.2072447294E+05 0.2406152802E-03
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2 0.3241297059E+04 0.1847563269E-02
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3 0.7124451110E+03 0.1012472272E-01
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4 0.1992237930E+03 0.4048953304E-01
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5 0.6546155900E+02 0.1261838912E+00
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6 0.2375162000E+02 0.2939695534E+00
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7 0.9072911000E+01 0.4369527941E+00
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8 0.3519491000E+01 0.2324830976E+00
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9 0.1349102000E+01 0.1160371008E-01
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S 7
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1 0.6546155900E+02 -0.1573249931E-02
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2 0.2375162000E+02 -0.1024095091E-01
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3 0.9072911000E+01 -0.5209803717E-01
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4 0.3519491000E+01 -0.8742132140E-01
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5 0.1349102000E+01 0.1845716863E+00
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6 0.5002440000E+00 0.5858846416E+00
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7 0.1761940000E+00 0.3679491589E+00
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S 1
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1 0.1364532000E+01 0.1000000000E+01
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S 1
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1 0.1741490000E+00 0.1000000000E+01
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S 1
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1 0.6289344786E-01 0.1000000000E+01
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P 7
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1 0.8690171600E+02 0.2162940339E-02
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2 0.2041698200E+02 0.1619365079E-01
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3 0.6310652000E+01 0.6974846967E-01
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4 0.2258484000E+01 0.2027255959E+00
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5 0.8593620000E+00 0.3735159869E+00
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6 0.3289750000E+00 0.4056178668E+00
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7 0.1220340000E+00 0.1774483509E+00
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P 1
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1 0.6338400000E+00 0.1000000000E+01
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P 1
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1 0.1935270000E+00 0.1000000000E+01
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P 1
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1 0.5511647765E-01 0.1000000000E+01
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D 1
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1 0.1739181000E+01 0.1000000000E+01
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D 1
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1 0.5118650000E+00 0.1000000000E+01
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D 1
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1 0.1506489000E+00 0.1000000000E+01
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F 1
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1 0.1135972813E+01 0.1000000000E+01
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OXYGEN
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S 9
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1 0.2745879784E+05 0.2375787405E-03
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2 0.4297136357E+04 0.1823222218E-02
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3 0.9445833820E+03 0.9996448022E-02
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4 0.2640945520E+03 0.4003728095E-01
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5 0.8678909100E+02 0.1251636091E+00
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6 0.3151961800E+02 0.2931027755E+00
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7 0.1206385800E+02 0.4368066615E+00
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8 0.4692205000E+01 0.2336964467E+00
|
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9 0.1802713000E+01 0.1253807717E-01
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S 7
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|
1 0.8678909100E+02 -0.1629763628E-02
|
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2 0.3151961800E+02 -0.1078045138E-01
|
|
3 0.1206385800E+02 -0.5402166411E-01
|
|
4 0.4692205000E+01 -0.8607613537E-01
|
|
5 0.1802713000E+01 0.1967703106E+00
|
|
6 0.6682620000E+00 0.5881515793E+00
|
|
7 0.2339100000E+00 0.3557517766E+00
|
|
S 1
|
|
1 0.1866456000E+01 0.1000000000E+01
|
|
S 1
|
|
1 0.2495200000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.8213765825E-01 0.1000000000E+01
|
|
P 7
|
|
1 0.1113840550E+03 0.2375442280E-02
|
|
2 0.2615828700E+02 0.1789814230E-01
|
|
3 0.8119815000E+01 0.7725970482E-01
|
|
4 0.2914508000E+01 0.2164306570E+00
|
|
5 0.1101603000E+01 0.3755684811E+00
|
|
6 0.4126960000E+00 0.3942350471E+00
|
|
7 0.1480310000E+00 0.1776475400E+00
|
|
P 1
|
|
1 0.7308340000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.2184890000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.6340484127E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.2431609000E+01 0.1000000000E+01
|
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D 1
|
|
1 0.6959140000E+00 0.1000000000E+01
|
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D 1
|
|
1 0.1991670000E+00 0.1000000000E+01
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F 1
|
|
1 0.1491326602E+01 0.1000000000E+01
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FLUORINE
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S 9
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|
1 0.3513911922E+05 0.2354649073E-03
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2 0.5491756542E+04 0.1809446821E-02
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3 0.1207090973E+04 0.9919258808E-02
|
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4 0.3375494610E+03 0.3975638676E-01
|
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5 0.1109496670E+03 0.1245797303E+00
|
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6 0.4030933100E+02 0.2929883472E+00
|
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7 0.1544075800E+02 0.4369775987E+00
|
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8 0.6013335000E+01 0.2337305389E+00
|
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9 0.2312966000E+01 0.1306642461E-01
|
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S 7
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|
1 0.1109496670E+03 -0.1676732081E-02
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2 0.4030933100E+02 -0.1121311549E-01
|
|
3 0.1544075800E+02 -0.5558382528E-01
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4 0.6013335000E+01 -0.8440463567E-01
|
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5 0.2312966000E+01 0.2063222171E+00
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6 0.8570220000E+00 0.5887236205E+00
|
|
7 0.2985380000E+00 0.3470600007E+00
|
|
S 1
|
|
1 0.2454945000E+01 0.1000000000E+01
|
|
S 1
|
|
1 0.3332050000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.1035668022E+00 0.1000000000E+01
|
|
P 8
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|
1 0.2405371140E+03 0.1001008631E-02
|
|
2 0.5701998600E+02 0.8155380756E-02
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3 0.1801984400E+02 0.3803944513E-01
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4 0.6664284000E+01 0.1218653311E+00
|
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5 0.2643653000E+01 0.2651130522E+00
|
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6 0.1064168000E+01 0.3720348303E+00
|
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7 0.4195450000E+00 0.3347027562E+00
|
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8 0.1576840000E+00 0.1291955241E+00
|
|
P 1
|
|
1 0.9214480000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.2698430000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.8149793094E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.3226467000E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.9062990000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.2545750000E+00 0.1000000000E+01
|
|
F 1
|
|
1 0.1976769772E+01 0.1000000000E+01
|
|
|
|
NEON
|
|
S 9
|
|
1 0.4367990754E+05 0.2340587321E-03
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|
2 0.6834498598E+04 0.1797196182E-02
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|
3 0.1501929049E+04 0.9859283234E-02
|
|
4 0.4199198530E+03 0.3954894552E-01
|
|
5 0.1380348820E+03 0.1241387290E+00
|
|
6 0.5017540500E+02 0.2927946310E+00
|
|
7 0.1923813200E+02 0.4369700017E+00
|
|
8 0.7500406000E+01 0.2339157469E+00
|
|
9 0.2886683000E+01 0.1356483789E-01
|
|
S 7
|
|
1 0.1380348820E+03 -0.1712540810E-02
|
|
2 0.5017540500E+02 -0.1154364517E-01
|
|
3 0.1923813200E+02 -0.5669342647E-01
|
|
4 0.7500406000E+01 -0.8289084865E-01
|
|
5 0.2886683000E+01 0.2130658365E+00
|
|
6 0.1068525000E+01 0.5885783813E+00
|
|
7 0.3706210000E+00 0.3413841040E+00
|
|
S 1
|
|
1 0.3396848000E+01 0.1000000000E+01
|
|
S 1
|
|
1 0.4865490000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.1285509700E+00 0.1000000000E+01
|
|
P 8
|
|
1 0.2978837350E+03 0.1035505460E-02
|
|
2 0.7063338000E+02 0.8459707730E-02
|
|
3 0.2236950300E+02 0.3967122550E-01
|
|
4 0.8291497000E+01 0.1263511360E+00
|
|
5 0.3291568000E+01 0.2697447630E+00
|
|
6 0.1321942000E+01 0.3712752910E+00
|
|
7 0.5176760000E+00 0.3298168570E+00
|
|
8 0.1921560000E+00 0.1281599770E+00
|
|
P 1
|
|
1 0.1307717000E+01 0.1000000000E+01
|
|
P 1
|
|
1 0.3937510000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.7132632800E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.4055174000E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.1129099000E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.3143797400E+00 0.1000000000E+01
|
|
F 1
|
|
1 0.2606249795E+01 0.1000000000E+01
|
|
|
|
SODIUM
|
|
S 10
|
|
1 0.8852785182E+05 0.1216190038E-03
|
|
2 0.1417482495E+05 0.9170211091E-03
|
|
3 0.3097873357E+04 0.5158725677E-02
|
|
4 0.8560266710E+03 0.2137704889E-01
|
|
5 0.2800334490E+03 0.7074288682E-01
|
|
6 0.1025542080E+03 0.1853506402E+00
|
|
7 0.4012265000E+02 0.3621807530E+00
|
|
8 0.1613572000E+02 0.3888427152E+00
|
|
9 0.6466469000E+01 0.1169369988E+00
|
|
10 0.2520228000E+01 0.9595787274E-03
|
|
S 8
|
|
1 0.2800334490E+03 -0.5649211019E-03
|
|
2 0.1025542080E+03 -0.4679885723E-02
|
|
3 0.4012265000E+02 -0.2539962202E-01
|
|
4 0.1613572000E+02 -0.8446761914E-01
|
|
5 0.6466469000E+01 -0.1975379102E-01
|
|
6 0.2520228000E+01 0.3943324395E+00
|
|
7 0.9377030000E+00 0.5929786472E+00
|
|
8 0.3286220000E+00 0.1306993040E+00
|
|
S 5
|
|
1 0.2520228000E+01 -0.6141872859E-02
|
|
2 0.9377030000E+00 -0.3946385726E-01
|
|
3 0.3286220000E+00 -0.1584464378E+00
|
|
4 0.1074810000E+00 0.3085795222E+00
|
|
5 0.3261800000E-01 0.8297849293E+00
|
|
S 1
|
|
1 0.2893610000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.1076130000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.7595609881E-02 0.1000000000E+01
|
|
P 8
|
|
1 0.2121128390E+03 0.2812574844E-02
|
|
2 0.5015023400E+02 0.2150685065E-01
|
|
3 0.1566269000E+02 0.9405091850E-01
|
|
4 0.5658985000E+01 0.2494785316E+00
|
|
5 0.2144801000E+01 0.4036243679E+00
|
|
6 0.7955270000E+00 0.3767025040E+00
|
|
7 0.2754050000E+00 0.1076515327E+00
|
|
8 0.8621600000E-01 -0.4032472970E-02
|
|
P 6
|
|
1 0.5658985000E+01 -0.1260461019E-03
|
|
2 0.2144801000E+01 -0.1860980137E-02
|
|
3 0.7955270000E+00 -0.2302779772E-02
|
|
4 0.2754050000E+00 -0.1214331603E-01
|
|
5 0.8621600000E-01 0.3164428502E+00
|
|
6 0.2386900000E-01 0.7783990583E+00
|
|
P 1
|
|
1 0.1095780000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.6120700000E-01 0.1000000000E+01
|
|
P 1
|
|
1 0.3418840000E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.7738987600E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.1665030000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.7586800000E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.3456900000E-01 0.1000000000E+01
|
|
F 1
|
|
1 0.1388577157E+00 0.1000000000E+01
|
|
|
|
MAGNESIUM
|
|
S 10
|
|
1 0.1079991490E+06 0.1177550789E-03
|
|
2 0.1740966310E+05 0.8825583669E-03
|
|
3 0.3802125720E+04 0.4986800793E-02
|
|
4 0.1047085950E+04 0.2079615451E-01
|
|
5 0.3414742550E+03 0.6916673654E-01
|
|
6 0.1248972530E+03 0.1821552486E+00
|
|
7 0.4892369000E+02 0.3579106657E+00
|
|
8 0.1975216800E+02 0.3909896017E+00
|
|
9 0.7969964000E+01 0.1238211738E+00
|
|
10 0.3138865000E+01 0.1373280401E-02
|
|
S 8
|
|
1 0.1248972530E+03 -0.4560382704E-02
|
|
2 0.4892369000E+02 -0.2412070289E-01
|
|
3 0.1975216800E+02 -0.8428911994E-01
|
|
4 0.7969964000E+01 -0.2647453848E-01
|
|
5 0.3138865000E+01 0.4038666977E+00
|
|
6 0.1186472000E+01 0.5984111603E+00
|
|
7 0.4260130000E+00 0.1219657111E+00
|
|
8 0.1446950000E+00 -0.9172749683E-02
|
|
S 5
|
|
1 0.3138865000E+01 -0.6558115660E-02
|
|
2 0.1186472000E+01 -0.8452902533E-01
|
|
3 0.4260130000E+00 -0.1280638261E+00
|
|
4 0.1446950000E+00 0.4911724401E+00
|
|
5 0.4656500000E-01 0.6671270594E+00
|
|
S 1
|
|
1 0.5628680000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.1689310000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.1498530900E-01 0.1000000000E+01
|
|
P 8
|
|
1 0.2895637900E+03 0.2395100300E-02
|
|
2 0.6872570500E+02 0.1874369030E-01
|
|
3 0.2152703900E+02 0.8459019628E-01
|
|
4 0.7857521000E+01 0.2335581320E+00
|
|
5 0.3038603000E+01 0.3993535309E+00
|
|
6 0.1162524000E+01 0.3880479269E+00
|
|
7 0.4209410000E+00 0.1140490414E+00
|
|
8 0.1410190000E+00 -0.1847861989E-02
|
|
P 5
|
|
1 0.3038603000E+01 -0.2219860529E-02
|
|
2 0.1162524000E+01 -0.8788561840E-02
|
|
3 0.4209410000E+00 0.2131702844E-01
|
|
4 0.1410190000E+00 0.4485831990E+00
|
|
5 0.4355200000E-01 0.6349591138E+00
|
|
P 1
|
|
1 0.2017810000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.1202310000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.1345050500E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.1139089255E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.2645220000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.1165500000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.5135260000E-01 0.1000000000E+01
|
|
F 1
|
|
1 0.2150036814E+00 0.1000000000E+01
|
|
|
|
ALUMINIUM
|
|
S 10
|
|
1 0.1347070712E+06 0.1097891051E-03
|
|
2 0.2157273060E+05 0.8271363747E-03
|
|
3 0.4720712340E+04 0.4647768831E-02
|
|
4 0.1304486410E+04 0.1934384365E-01
|
|
5 0.4260601510E+03 0.6464155675E-01
|
|
6 0.1557306430E+03 0.1727977330E+00
|
|
7 0.6093953300E+02 0.3474392889E+00
|
|
8 0.2464612700E+02 0.3983800520E+00
|
|
9 0.1002427100E+02 0.1407815083E+00
|
|
10 0.4016463000E+01 0.2883301281E-02
|
|
S 8
|
|
1 0.4260601510E+03 -0.5422568604E-03
|
|
2 0.1557306430E+03 -0.4347429133E-02
|
|
3 0.6093953300E+02 -0.2483924251E-01
|
|
4 0.2464612700E+02 -0.8398461766E-01
|
|
5 0.1002427100E+02 -0.4161543580E-01
|
|
6 0.4016463000E+01 0.3767441929E+00
|
|
7 0.1561462000E+01 0.6162699834E+00
|
|
8 0.5826090000E+00 0.1324743193E+00
|
|
S 5
|
|
1 0.4016463000E+01 -0.6767393579E-02
|
|
2 0.1561462000E+01 -0.1100400580E+00
|
|
3 0.5826090000E+00 -0.1195142064E+00
|
|
4 0.2070000000E+00 0.5788755052E+00
|
|
5 0.6961500000E-01 0.5893469704E+00
|
|
S 1
|
|
1 0.3633540000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.6670800000E-01 0.1000000000E+01
|
|
S 1
|
|
1 0.2091595027E-01 0.1000000000E+01
|
|
P 8
|
|
1 0.5827422140E+03 0.9887479989E-03
|
|
2 0.1408480230E+03 0.8278795992E-02
|
|
3 0.4415467300E+02 0.4141143650E-01
|
|
4 0.1642922700E+02 0.1346299302E+00
|
|
5 0.6712685000E+01 0.2856091141E+00
|
|
6 0.2819981000E+01 0.4043354580E+00
|
|
7 0.1155456000E+01 0.3023817729E+00
|
|
8 0.4442280000E+00 0.5197248868E-01
|
|
P 6
|
|
1 0.6712685000E+01 -0.2034077690E-02
|
|
2 0.2819981000E+01 -0.3855800144E-02
|
|
3 0.1155456000E+01 -0.1231597247E-01
|
|
4 0.4442280000E+00 0.1132043494E+00
|
|
5 0.1565090000E+00 0.5094469172E+00
|
|
6 0.5015200000E-01 0.5135894884E+00
|
|
P 1
|
|
1 0.1421740000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.4963700000E-01 0.1000000000E+01
|
|
P 1
|
|
1 0.1363183109E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.1529349490E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.3386440000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.1221390000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.4405190000E-01 0.1000000000E+01
|
|
F 1
|
|
1 0.2867304497E+00 0.1000000000E+01
|
|
|
|
SILICON
|
|
S 10
|
|
1 0.1633439724E+06 0.1044179988E-03
|
|
2 0.2600137445E+05 0.7902880082E-03
|
|
3 0.5701087197E+04 0.4417087796E-02
|
|
4 0.1580413323E+04 0.1834256061E-01
|
|
5 0.5168487860E+03 0.6151838236E-01
|
|
6 0.1887545650E+03 0.1663373226E+00
|
|
7 0.7376585400E+02 0.3400477056E+00
|
|
8 0.2986275600E+02 0.4025572166E+00
|
|
9 0.1222114300E+02 0.1530380367E+00
|
|
10 0.4963393000E+01 0.4413439902E-02
|
|
S 8
|
|
1 0.5168487860E+03 -0.5145162396E-03
|
|
2 0.1887545650E+03 -0.4147389148E-02
|
|
3 0.7376585400E+02 -0.2415763874E-01
|
|
4 0.2986275600E+02 -0.8331299262E-01
|
|
5 0.1222114300E+02 -0.5143885997E-01
|
|
6 0.4963393000E+01 0.3595483011E+00
|
|
7 0.1971436000E+01 0.6255404996E+00
|
|
8 0.7560310000E+00 0.1442694291E+00
|
|
S 5
|
|
1 0.4963393000E+01 -0.6818283156E-02
|
|
2 0.1971436000E+01 -0.1285534711E+00
|
|
3 0.7560310000E+00 -0.1058788515E+00
|
|
4 0.2762590000E+00 0.6177534108E+00
|
|
5 0.9469400000E-01 0.5514577328E+00
|
|
S 1
|
|
1 0.4825910000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.8910200000E-01 0.1000000000E+01
|
|
S 1
|
|
1 0.3033215462E-01 0.1000000000E+01
|
|
P 8
|
|
1 0.6778833930E+03 0.1038000640E-02
|
|
2 0.1633859920E+03 0.8703845236E-02
|
|
3 0.5137560400E+02 0.4351646166E-01
|
|
4 0.1914211900E+02 0.1418052407E+00
|
|
5 0.7816878000E+01 0.2996788579E+00
|
|
6 0.3290802000E+01 0.4133059903E+00
|
|
7 0.1364239000E+01 0.2761082606E+00
|
|
8 0.5394610000E+00 0.3757998074E-01
|
|
P 6
|
|
1 0.7816878000E+01 -0.2922916276E-02
|
|
2 0.3290802000E+01 -0.6336076319E-02
|
|
3 0.1364239000E+01 -0.8165847843E-02
|
|
4 0.5394610000E+00 0.1821364003E+00
|
|
5 0.1995810000E+00 0.5436727814E+00
|
|
6 0.6852000000E-01 0.4101331745E+00
|
|
P 1
|
|
1 0.4974390000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.2481590000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.2442645675E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.2083409940E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.4684380000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.1652280000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.5827941000E-01 0.1000000000E+01
|
|
F 1
|
|
1 0.3775452844E+00 0.1000000000E+01
|
|
|
|
PHOSPHORUS
|
|
S 10
|
|
1 0.1945653043E+06 0.1001525047E-03
|
|
2 0.3081925888E+05 0.7612055071E-03
|
|
3 0.6763176909E+04 0.4241324601E-02
|
|
4 0.1878264281E+04 0.1759458858E-01
|
|
5 0.6146629740E+03 0.5917955061E-01
|
|
6 0.2243313830E+03 0.1613720076E+00
|
|
7 0.8760420300E+02 0.3340134400E+00
|
|
8 0.3550356700E+02 0.4052070798E+00
|
|
9 0.1460132100E+02 0.1629483649E+00
|
|
10 0.5990830000E+01 0.5901117100E-02
|
|
S 8
|
|
1 0.6146629740E+03 -0.4966285635E-03
|
|
2 0.2243313830E+03 -0.4001807839E-02
|
|
3 0.8760420300E+02 -0.2369944186E-01
|
|
4 0.3550356700E+02 -0.8279859434E-01
|
|
5 0.1460132100E+02 -0.5903661193E-01
|
|
6 0.5990830000E+01 0.3475121201E+00
|
|
7 0.2417178000E+01 0.6322841645E+00
|
|
8 0.9452990000E+00 0.1525379912E+00
|
|
S 5
|
|
1 0.5990830000E+01 -0.6935069677E-02
|
|
2 0.2417178000E+01 -0.1427001820E+00
|
|
3 0.9452990000E+00 -0.9220940955E-01
|
|
4 0.3521690000E+00 0.6393962433E+00
|
|
5 0.1221570000E+00 0.5280173677E+00
|
|
S 1
|
|
1 0.6161670000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.1111860000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.3774612371E-01 0.1000000000E+01
|
|
P 8
|
|
1 0.7842488010E+03 0.1073873931E-02
|
|
2 0.1883500330E+03 0.9007361567E-02
|
|
3 0.5948454000E+02 0.4494022054E-01
|
|
4 0.2220180400E+02 0.1470652708E+00
|
|
5 0.9051861000E+01 0.3118359881E+00
|
|
6 0.3811837000E+01 0.4194968735E+00
|
|
7 0.1595077000E+01 0.2537692078E+00
|
|
8 0.6457540000E+00 0.2851578317E-01
|
|
P 6
|
|
1 0.9051861000E+01 -0.3637457621E-02
|
|
2 0.3811837000E+01 -0.9087290026E-02
|
|
3 0.1595077000E+01 0.1289206580E-02
|
|
4 0.6457540000E+00 0.2344507677E+00
|
|
5 0.2478700000E+00 0.5474684585E+00
|
|
6 0.8851000000E-01 0.3475518247E+00
|
|
P 1
|
|
1 0.7191140000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.3404660000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.3410056257E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.2685520556E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.6238600000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.2172060000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.7562345000E-01 0.1000000000E+01
|
|
F 1
|
|
1 0.4855346950E+00 0.1000000000E+01
|
|
|
|
SULFUR
|
|
S 10
|
|
1 0.2274088948E+06 0.9716138112E-04
|
|
2 0.3591373963E+05 0.7400530246E-03
|
|
3 0.7890426674E+04 0.4111567757E-02
|
|
4 0.2194934679E+04 0.1704005083E-01
|
|
5 0.7186691190E+03 0.5744871346E-01
|
|
6 0.2621315090E+03 0.1576866844E+00
|
|
7 0.1022966990E+03 0.3294750719E+00
|
|
8 0.4149342400E+02 0.4068332950E+00
|
|
9 0.1713287600E+02 0.1704847190E+00
|
|
10 0.7087430000E+01 0.7164208817E-02
|
|
S 8
|
|
1 0.7186691190E+03 -0.4857591984E-03
|
|
2 0.2621315090E+03 -0.3904693042E-02
|
|
3 0.1022966990E+03 -0.2345606134E-01
|
|
4 0.4149342400E+02 -0.8258839707E-01
|
|
5 0.1713287600E+02 -0.6470934394E-01
|
|
6 0.7087430000E+01 0.3398482225E+00
|
|
7 0.2895517000E+01 0.6368622052E+00
|
|
8 0.1149720000E+01 0.1578787718E+00
|
|
S 5
|
|
1 0.7087430000E+01 -0.7226432396E-02
|
|
2 0.2895517000E+01 -0.1554375842E+00
|
|
3 0.1149720000E+01 -0.7804293560E-01
|
|
4 0.4345060000E+00 0.6602484453E+00
|
|
5 0.1518050000E+00 0.5043044190E+00
|
|
S 1
|
|
1 0.7893320000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.1444800000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.4630744924E-01 0.1000000000E+01
|
|
P 8
|
|
1 0.8846228520E+03 0.1132478655E-02
|
|
2 0.2121472510E+03 0.9491744645E-02
|
|
3 0.6711297000E+02 0.4736421217E-01
|
|
4 0.2506567900E+02 0.1545646539E+00
|
|
5 0.1021452400E+02 0.3256209588E+00
|
|
6 0.4302814000E+01 0.4238016487E+00
|
|
7 0.1806352000E+01 0.2291565988E+00
|
|
8 0.7360330000E+00 0.1981541646E-01
|
|
P 6
|
|
1 0.1021452400E+02 -0.4231104312E-02
|
|
2 0.4302814000E+01 -0.1239271521E-01
|
|
3 0.1806352000E+01 0.1992817257E-01
|
|
4 0.7360330000E+00 0.2896914815E+00
|
|
5 0.2843140000E+00 0.5297303463E+00
|
|
6 0.1012320000E+00 0.3053100645E+00
|
|
P 1
|
|
1 0.8731730000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.3839810000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.4007558587E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.3550092081E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.7891650000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.2699620000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.9235011000E-01 0.1000000000E+01
|
|
F 1
|
|
1 0.5810631407E+00 0.1000000000E+01
|
|
|
|
CHLORINE
|
|
S 10
|
|
1 0.2626549464E+06 0.9469817934E-04
|
|
2 0.4136487126E+05 0.7230181428E-03
|
|
3 0.9092113079E+04 0.4010204819E-02
|
|
4 0.2531625587E+04 0.1661299847E-01
|
|
5 0.8291555470E+03 0.5610721737E-01
|
|
6 0.3023237690E+03 0.1547571003E+00
|
|
7 0.1179546820E+03 0.3256609654E+00
|
|
8 0.4789520800E+02 0.4078336463E+00
|
|
9 0.1984551300E+02 0.1767320009E+00
|
|
10 0.8264736000E+01 0.8340709857E-02
|
|
S 8
|
|
1 0.8291555470E+03 -0.4791175455E-03
|
|
2 0.3023237690E+03 -0.3832727517E-02
|
|
3 0.1179546820E+03 -0.2330165516E-01
|
|
4 0.4789520800E+02 -0.8243668432E-01
|
|
5 0.1984551300E+02 -0.6938927222E-01
|
|
6 0.8264736000E+01 0.3342967948E+00
|
|
7 0.3409966000E+01 0.6404402164E+00
|
|
8 0.1370094000E+01 0.1617931122E+00
|
|
S 6
|
|
1 0.1984551300E+02 0.3430895643E-03
|
|
2 0.8264736000E+01 -0.8393838675E-02
|
|
3 0.3409966000E+01 -0.1660778734E+00
|
|
4 0.1370094000E+01 -0.6533926298E-01
|
|
5 0.5235190000E+00 0.6731960913E+00
|
|
6 0.1839030000E+00 0.4881561023E+00
|
|
S 1
|
|
1 0.9818890000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.1798350000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.5591472248E-01 0.1000000000E+01
|
|
P 8
|
|
1 0.1008265931E+04 0.1148883642E-02
|
|
2 0.2418859760E+03 0.9636948148E-02
|
|
3 0.7656584300E+02 0.4831526434E-01
|
|
4 0.2862304100E+02 0.1578096198E+00
|
|
5 0.1168512900E+02 0.3325356636E+00
|
|
6 0.4938166000E+01 0.4256516030E+00
|
|
7 0.2083386000E+01 0.2159067242E+00
|
|
8 0.8544110000E+00 0.1613710801E-01
|
|
P 7
|
|
1 0.2862304100E+02 -0.1654777361E-02
|
|
2 0.1168512900E+02 -0.5541584090E-02
|
|
3 0.4938166000E+01 -0.1816572884E-01
|
|
4 0.2083386000E+01 0.3517217425E-01
|
|
5 0.8544110000E+00 0.3217839172E+00
|
|
6 0.3322960000E+00 0.5169492920E+00
|
|
7 0.1188900000E+00 0.2783093123E+00
|
|
P 1
|
|
1 0.1146462000E+01 0.1000000000E+01
|
|
P 1
|
|
1 0.5018840000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.5091067256E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.4374047397E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.9770110000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.3281510000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.1102168000E+00 0.1000000000E+01
|
|
F 1
|
|
1 0.7268856502E+00 0.1000000000E+01
|
|
|
|
ARGON
|
|
S 10
|
|
1 0.2990256150E+06 0.9299436871E-04
|
|
2 0.4713052108E+05 0.7087545274E-03
|
|
3 0.1037643520E+05 0.3922540292E-02
|
|
4 0.2892592488E+04 0.1624301119E-01
|
|
5 0.9476686840E+03 0.5494072409E-01
|
|
6 0.3454531910E+03 0.1521624625E+00
|
|
7 0.1347766830E+03 0.3221453332E+00
|
|
8 0.5478467300E+02 0.4085599424E+00
|
|
9 0.2276903100E+02 0.1824207417E+00
|
|
10 0.9534331000E+01 0.9487274371E-02
|
|
S 8
|
|
1 0.3454531910E+03 -0.3650076520E-02
|
|
2 0.1347766830E+03 -0.2138587203E-01
|
|
3 0.5478467300E+02 -0.8115985893E-01
|
|
4 0.2276903100E+02 -0.7278544777E-01
|
|
5 0.9534331000E+01 0.3303352598E+00
|
|
6 0.3964716000E+01 0.6423879719E+00
|
|
7 0.1607766000E+01 0.1687943136E+00
|
|
8 0.6196300000E+00 -0.6121021884E-02
|
|
S 7
|
|
1 0.5478467300E+02 0.1728403546E-02
|
|
2 0.2276903100E+02 0.7194724128E-03
|
|
3 0.9534331000E+01 -0.1326766098E-01
|
|
4 0.3964716000E+01 -0.1871364295E+00
|
|
5 0.1607766000E+01 -0.5515554141E-01
|
|
6 0.6196300000E+00 0.6829078411E+00
|
|
7 0.2186490000E+00 0.4799972716E+00
|
|
S 1
|
|
1 0.1304016000E+01 0.1000000000E+01
|
|
S 1
|
|
1 0.2342860000E+00 0.1000000000E+01
|
|
S 1
|
|
1 0.7715473000E-01 0.1000000000E+01
|
|
P 8
|
|
1 0.1148224808E+04 0.1148223862E-02
|
|
2 0.2756092380E+03 0.9647493895E-02
|
|
3 0.8726087500E+02 0.4864166650E-01
|
|
4 0.3265458500E+02 0.1592381934E+00
|
|
5 0.1336326600E+02 0.3364577611E+00
|
|
6 0.5670084000E+01 0.4266445575E+00
|
|
7 0.2405322000E+01 0.2079075353E+00
|
|
8 0.9929110000E+00 0.1433101806E-01
|
|
P 8
|
|
1 0.8726087500E+02 -0.1269993554E-03
|
|
2 0.3265458500E+02 -0.2059609879E-02
|
|
3 0.1336326600E+02 -0.6889434796E-02
|
|
4 0.5670084000E+01 -0.2079461888E-01
|
|
5 0.2405322000E+01 0.4693289098E-01
|
|
6 0.9929110000E+00 0.3428148752E+00
|
|
7 0.3888750000E+00 0.5067090368E+00
|
|
8 0.1400750000E+00 0.2593551961E+00
|
|
P 1
|
|
1 0.1541579000E+01 0.1000000000E+01
|
|
P 1
|
|
1 0.6945560000E+00 0.1000000000E+01
|
|
P 1
|
|
1 0.5045581600E-01 0.1000000000E+01
|
|
D 1
|
|
1 0.3622871340E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.1196375000E+01 0.1000000000E+01
|
|
D 1
|
|
1 0.3950770000E+00 0.1000000000E+01
|
|
D 1
|
|
1 0.1304650000E+00 0.1000000000E+01
|
|
F 1
|
|
1 0.9100606152E+00 0.1000000000E+01
|
|
$END |