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709 lines
31 KiB
Text
709 lines
31 KiB
Text
# $Id$
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basis "H_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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H s
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1.3010000E+01 1.96862065380E-02
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1.9620000E+00 1.37981446218E-01
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4.4460000E-01 4.78149251534E-01
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1.2200000E-01 5.01225974488E-01
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H s
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1.2200000E-01 9.99992691343E-01
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H s
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2.9740000E-02 9.99998218348E-01
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H p
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7.2700000E-01 9.99927420810E-01
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H p
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1.4100000E-01 9.99985922013E-01
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end
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basis "He_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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He s
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3.8360000E+01 2.38133585062E-02
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5.7700000E+00 1.54903399388E-01
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1.2400000E+00 4.69984922790E-01
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2.9760000E-01 5.12992389010E-01
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He s
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2.9760000E-01 9.99982171991E-01
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He s
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7.2550000E-02 9.99995653723E-01
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He p
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1.2750000E+00 9.99872723867E-01
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He p
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2.4730000E-01 9.99975309059E-01
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end
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basis "B_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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B s
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4.5700000E+03 6.97550664311E-04 -1.39720105434E-04
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6.8590000E+02 5.36323630009E-03 -1.09982862464E-03
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1.5650000E+02 2.71689720540E-02 -5.45241345017E-03
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4.4470000E+01 1.01452788219E-01 -2.19424632286E-02
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1.4480000E+01 2.72110780169E-01 -5.97720714049E-02
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5.1310000E+00 4.48298634253E-01 -1.38784555080E-01
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1.8980000E+00 2.89913356820E-01 -1.31209065664E-01
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3.3290000E-01 1.43038145350E-02 5.39964156952E-01
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1.0430000E-01 -3.48092031233E-03 5.80281807695E-01
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B s
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1.0430000E-01 9.99993751686E-01
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B s
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3.1050000E-02 9.99998139869E-01
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B p
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6.0010000E+00 3.54787774351E-02
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1.2410000E+00 1.98032594647E-01
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3.3640000E-01 5.05119651403E-01
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9.5380000E-02 4.79601846589E-01
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B p
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9.5380000E-02 9.99990476816E-01
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B p
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2.3780000E-02 9.99997625665E-01
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B d
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3.4300000E-01 9.99952057764E-01
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B d
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9.0400000E-02 9.99987363727E-01
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end
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basis "C_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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C s
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6.6650000E+03 6.94630686726E-04 -1.47031494877E-04
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1.0000000E+03 5.34382053886E-03 -1.16079675858E-03
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2.2800000E+02 2.71282798695E-02 -5.75027421355E-03
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6.4710000E+01 1.01830770839E-01 -2.34082247971E-02
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2.1060000E+01 2.74827614166E-01 -6.41081334877E-02
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7.4950000E+00 4.48461069943E-01 -1.50494062272E-01
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2.7970000E+00 2.84728379593E-01 -1.26955346138E-01
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5.2150000E-01 1.51057201700E-02 5.48326005638E-01
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1.5960000E-01 -3.16597876513E-03 5.76872106204E-01
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C s
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1.5960000E-01 9.99990438875E-01
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C s
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4.6900000E-02 9.99997190339E-01
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C p
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9.4390000E+00 3.78765129830E-02
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2.0020000E+00 2.08573911022E-01
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5.4560000E-01 4.96975805693E-01
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1.5170000E-01 4.82526895143E-01
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C p
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1.5170000E-01 9.99984853711E-01
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C p
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4.0410000E-02 9.99995965239E-01
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C d
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5.5000000E-01 9.99923128524E-01
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C d
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1.5100000E-01 9.99978893259E-01
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end
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basis "N_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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N s
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9.0460000E+03 7.03132173251E-04 -1.54215404225E-04
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1.3570000E+03 5.40989892149E-03 -1.21920020774E-03
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3.0930000E+02 2.74780716511E-02 -6.03508973311E-03
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8.7730000E+01 1.03367949982E-01 -2.47176361657E-02
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2.8560000E+01 2.78848751867E-01 -6.77589007383E-02
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1.0210000E+01 4.48430064196E-01 -1.59092503399E-01
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3.8380000E+00 2.77734315176E-01 -1.21387674780E-01
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7.4660000E-01 1.52564989797E-02 5.56055963008E-01
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2.2480000E-01 -2.81780693784E-03 5.72124555921E-01
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N s
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2.2480000E-01 9.99986533043E-01
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N s
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6.1240000E-02 9.99996331271E-01
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N p
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1.3550000E+01 3.96102755457E-02
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2.9170000E+00 2.16009982801E-01
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7.9730000E-01 4.92411545377E-01
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2.1850000E-01 4.83325420596E-01
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N p
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2.1850000E-01 9.99978184402E-01
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N p
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5.6110000E-02 9.99994397678E-01
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N d
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8.1700000E-01 9.99885818255E-01
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N d
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2.3000000E-01 9.99967851270E-01
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end
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basis "O_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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O s
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1.1720000E+04 7.14923918458E-04 -1.60993418784E-04
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1.7590000E+03 5.49731501791E-03 -1.27226483614E-03
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4.0080000E+02 2.79311974688E-02 -6.30150824428E-03
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1.1370000E+02 1.05003116934E-01 -2.58321193934E-02
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3.7030000E+01 2.83217314951E-01 -7.10784713452E-02
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1.3270000E+01 4.48439652882E-01 -1.65785565870E-01
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5.0250000E+00 2.70394503268E-01 -1.16124082348E-01
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1.0130000E+00 1.53715353574E-02 5.60067110450E-01
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3.0230000E-01 -2.56670545866E-03 5.69964474792E-01
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O s
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3.0230000E-01 9.99981890442E-01
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O s
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7.8960000E-02 9.99995269720E-01
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O p
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1.7700000E+01 4.29884057763E-02
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3.8540000E+00 2.28661499161E-01
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1.0460000E+00 5.04932717537E-01
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2.7530000E-01 4.64928506620E-01
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O p
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2.7530000E-01 9.99972513614E-01
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O p
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6.8560000E-02 9.99993154618E-01
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O d
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1.1850000E+00 9.99834402221E-01
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O d
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3.3200000E-01 9.99953595147E-01
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end
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basis "F_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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F s
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1.4710000E+04 7.26739664758E-04 -1.66868997880E-04
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2.2070000E+03 5.58768673849E-03 -1.31863359891E-03
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5.0280000E+02 2.83878173083E-02 -6.53328893980E-03
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1.4260000E+02 1.06702280752E-01 -2.68079211075E-02
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4.6470000E+01 2.87006900398E-01 -7.38184885927E-02
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1.6700000E+01 4.48235655453E-01 -1.70960023066E-01
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6.3560000E+00 2.64089787216E-01 -1.11183864492E-01
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1.3160000E+00 1.52692666986E-02 5.64349464793E-01
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3.8970000E-01 -2.32048385868E-03 5.66940897942E-01
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F s
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3.8970000E-01 9.99976654876E-01
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F s
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9.8630000E-02 9.99994091356E-01
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F p
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2.2670000E+01 4.49291687806E-02
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4.9770000E+00 2.35729470915E-01
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1.3470000E+00 5.08306328041E-01
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3.4710000E-01 4.58102617047E-01
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F p
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3.4710000E-01 9.99965345416E-01
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F p
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8.5020000E-02 9.99991511191E-01
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F d
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1.6400000E+00 9.99770843355E-01
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F d
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4.6400000E-01 9.99935147085E-01
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end
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basis "Ne_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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Ne s
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1.7880000E+04 7.44862878778E-04 -1.73617472109E-04
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2.6830000E+03 5.72053777296E-03 -1.37052200470E-03
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6.1150000E+02 2.90345218196E-02 -6.78624323282E-03
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1.7350000E+02 1.08863247034E-01 -2.78140415747E-02
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5.6640000E+01 2.91141590847E-01 -7.63765844035E-02
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2.0420000E+01 4.47803610766E-01 -1.75444924173E-01
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7.8100000E+00 2.57207898556E-01 -1.05580855035E-01
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1.6530000E+00 1.49870892613E-02 5.68935368678E-01
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4.8690000E-01 -2.08717667932E-03 5.62923518101E-01
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Ne s
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4.8690000E-01 9.99970832366E-01
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Ne s
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1.2300000E-01 9.99992631436E-01
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Ne p
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2.8390000E+01 4.61593253495E-02
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6.2700000E+00 2.40211477544E-01
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1.6950000E+00 5.08485073262E-01
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4.3170000E-01 4.55603385604E-01
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Ne p
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4.3170000E-01 9.99956899550E-01
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Ne p
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1.0640000E-01 9.99989376548E-01
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Ne d
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2.2020000E+00 9.99692356885E-01
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Ne d
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6.3100000E-01 9.99911809172E-01
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end
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basis "Al_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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Al s
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6.4150000E+04 2.95635836428E-04 -7.74887437130E-05 1.78915832271E-05
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9.6170000E+03 2.28431748353E-03 -5.92614324032E-04 1.36708522478E-04
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2.1890000E+03 1.17754128913E-02 -3.12720128043E-03 7.22797052813E-04
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6.2050000E+02 4.70860015180E-02 -1.24467265754E-02 2.87519181142E-03
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2.0270000E+02 1.46867292867E-01 -4.23037331043E-02 9.83832110384E-03
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7.3150000E+01 3.30436866174E-01 -1.03673734886E-01 2.42689230488E-02
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2.8550000E+01 4.14716198782E-01 -1.96294365274E-01 4.74375810730E-02
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1.1770000E+01 1.88149830674E-01 -8.02304564207E-02 1.97415407514E-02
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3.3000000E+00 1.14913228890E-02 5.44034098129E-01 -1.60304429938E-01
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1.1730000E+00 -1.27007767983E-03 5.74998287347E-01 -3.09552130507E-01
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1.7520000E-01 4.20883055305E-04 2.82430546955E-02 6.24056283303E-01
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6.4730000E-02 -1.96441042882E-04 -9.33409475637E-03 5.16928976085E-01
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Al s
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6.4730000E-02 9.99996122195E-01
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Al s
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2.3100000E-02 9.99998616134E-01
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Al p
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2.5880000E+02 4.10940607508E-03 -7.55005173293E-04
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6.0890000E+01 3.08215202746E-02 -5.47968694886E-03
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1.9140000E+01 1.29358973942E-01 -2.45588879238E-02
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6.8810000E+00 3.20797381438E-01 -5.81475515441E-02
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2.5740000E+00 4.53373370568E-01 -9.82111446786E-02
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9.5720000E-01 2.74719394091E-01 -2.57912155927E-02
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2.0990000E-01 1.90265296557E-02 4.63383461323E-01
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5.9860000E-02 -3.17921493505E-03 6.49396255829E-01
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Al p
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5.9860000E-02 9.99994023262E-01
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Al p
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1.5300000E-02 9.99998472356E-01
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Al d
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1.8900000E-01 9.99973581870E-01
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Al d
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5.3500000E-02 9.99992521608E-01
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end
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basis "Si_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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Si s
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7.8860000E+04 2.76315392227E-04 -7.41989158995E-05 1.90125327511E-05
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1.1820000E+04 2.13399994044E-03 -5.67216641727E-04 1.45540999783E-04
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2.6920000E+03 1.09929756340E-02 -2.98985511967E-03 7.66117786743E-04
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7.6340000E+02 4.40629642323E-02 -1.19216288586E-02 3.06707061777E-03
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2.4960000E+02 1.38307396863E-01 -4.06675712488E-02 1.04713431308E-02
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9.0280000E+01 3.16889895788E-01 -1.00975426354E-01 2.64066926261E-02
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3.5290000E+01 4.17339651981E-01 -1.96602806786E-01 5.24106083674E-02
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1.4510000E+01 2.08829747859E-01 -9.91413876180E-02 2.83371133020E-02
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4.0530000E+00 1.43521312900E-02 5.30976913178E-01 -1.80448661072E-01
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1.4820000E+00 -2.01168342272E-03 5.88708503543E-01 -3.44373354432E-01
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2.5170000E-01 6.16298166171E-04 3.25039185862E-02 6.30116557589E-01
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9.2430000E-02 -2.78631836246E-04 -9.49729781098E-03 5.30748890810E-01
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Si s
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9.2430000E-02 9.99994462776E-01
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Si s
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9.2430000E-02 9.99994462776E-01
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Si p
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3.1590000E+02 3.97444896757E-03 -8.65368139721E-04
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7.4420000E+01 3.00504327394E-02 -6.29239447527E-03
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2.3480000E+01 1.27481055815E-01 -2.87973472147E-02
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8.4880000E+00 3.20940740293E-01 -6.87653205631E-02
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3.2170000E+00 4.54883249524E-01 -1.19676102580E-01
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1.2290000E+00 2.68058095206E-01 -1.64928482453E-02
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2.9640000E-01 1.88224397349E-02 4.97358743353E-01
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8.7680000E-02 -2.55910934313E-03 6.11475431898E-01
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Si p
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8.7680000E-02 9.99991245608E-01
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Si p
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2.5000000E-02 9.99997503853E-01
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Si d
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2.7500000E-01 9.99961561718E-01
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Si d
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8.2300000E-02 9.99988495937E-01
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end
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basis "P_aug-cc-pvdz_fi_sf_sc" SPHERICAL
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P s
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9.4840000E+04 2.61921521612E-04 -7.17927343755E-05 1.97413754984E-05
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1.4220000E+04 2.02228696549E-03 -5.48796151907E-04 1.51360951492E-04
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3.2360000E+03 1.04327922601E-02 -2.89531457649E-03 7.95559210966E-04
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9.1710000E+02 4.19137482498E-02 -1.15713776502E-02 3.20291934826E-03
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2.9950000E+02 1.32731836534E-01 -3.97271091634E-02 1.09594819359E-02
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1.0810000E+02 3.08994795913E-01 -1.00078911111E-01 2.82217038933E-02
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4.2180000E+01 4.19280547587E-01 -1.98125391148E-01 5.64857098579E-02
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1.7280000E+01 2.21221621689E-01 -1.11097546086E-01 3.49340478031E-02
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4.8580000E+00 1.62150886803E-02 5.23220121292E-01 -1.96915662164E-01
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1.8180000E+00 -2.50809904615E-03 5.96495081772E-01 -3.69169587102E-01
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3.3720000E-01 7.37679184803E-04 3.58744636883E-02 6.34623750260E-01
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1.2320000E-01 -3.25548210522E-04 -9.42741653805E-03 5.41781464470E-01
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P s
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1.2320000E-01 9.99992619455E-01
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P s
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4.1700000E-02 9.99997501856E-01
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P p
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3.7050000E+02 4.00643769314E-03 -9.71213767985E-04
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8.7330000E+01 3.04517879754E-02 -7.10302629718E-03
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2.7590000E+01 1.29878139087E-01 -3.27567200602E-02
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1.0000000E+01 3.27585322624E-01 -7.86334373889E-02
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3.8250000E+00 4.56254721763E-01 -1.35950850800E-01
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1.4940000E+00 2.52419854942E-01 -2.55512600607E-03
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3.9210000E-01 1.71391639908E-02 5.15936229501E-01
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1.1860000E-01 -1.65514195528E-03 5.87743351074E-01
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P p
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1.1860000E-01 9.99988158470E-01
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P p
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3.4300000E-02 9.99996575292E-01
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P d
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3.7300000E-01 9.99947864942E-01
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P d
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1.1300000E-01 9.99984204744E-01
|
|
end
|
|
basis "S_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
S s
|
|
1.1080000E+05 2.54741146259E-04 -7.10664769901E-05 2.06037360377E-05
|
|
1.6610000E+04 1.96502863251E-03 -5.42917879974E-04 1.58052282798E-04
|
|
3.7810000E+03 1.01362786878E-02 -2.86236023279E-03 8.28840799914E-04
|
|
1.0710000E+03 4.07801544877E-02 -1.14608024197E-02 3.35062921901E-03
|
|
3.4980000E+02 1.29451741718E-01 -3.93774852873E-02 1.14419264040E-02
|
|
1.2630000E+02 3.03891105786E-01 -1.00015597722E-01 2.98390229925E-02
|
|
4.9260000E+01 4.19916215018E-01 -1.99911861748E-01 5.99930529140E-02
|
|
2.0160000E+01 2.28850820064E-01 -1.19021047962E-01 4.00897341514E-02
|
|
5.7200000E+00 1.76667889137E-02 5.18541077929E-01 -2.11092526418E-01
|
|
2.1820000E+00 -2.93101550557E-03 6.00960014497E-01 -3.88578442350E-01
|
|
4.3270000E-01 8.35526084197E-04 3.86096554202E-02 6.40404351827E-01
|
|
1.5700000E-01 -3.61104796026E-04 -9.19721697630E-03 5.49341413617E-01
|
|
S s
|
|
1.5700000E-01 9.99990594631E-01
|
|
S s
|
|
5.0700000E-02 9.99996962691E-01
|
|
S p
|
|
3.9970000E+02 4.54742671130E-03 -1.18153436461E-03
|
|
9.4190000E+01 3.44305022770E-02 -8.71964758596E-03
|
|
2.9750000E+01 1.44655372605E-01 -3.92142767374E-02
|
|
1.0770000E+01 3.53892075787E-01 -9.32938788131E-02
|
|
4.1190000E+00 4.58193124648E-01 -1.47995493458E-01
|
|
1.6250000E+00 2.05701685091E-01 3.22776137371E-02
|
|
4.7260000E-01 1.03007623968E-02 5.56319822016E-01
|
|
1.4070000E-01 5.71252997268E-05 5.39070562511E-01
|
|
S p
|
|
1.4070000E-01 9.99985951965E-01
|
|
S p
|
|
3.9900000E-02 9.99996016160E-01
|
|
S d
|
|
4.7900000E-01 9.99933050789E-01
|
|
S d
|
|
1.5200000E-01 9.99978753484E-01
|
|
end
|
|
basis "Cl_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
Cl s
|
|
1.2790000E+05 2.48997766383E-04 -7.05391664535E-05 2.12973749204E-05
|
|
1.9170000E+04 1.92047795071E-03 -5.38932963218E-04 1.63525062123E-04
|
|
4.3630000E+03 9.90147235022E-03 -2.83888309009E-03 8.55744355147E-04
|
|
1.2360000E+03 3.98524628839E-02 -1.13741369038E-02 3.46766208078E-03
|
|
4.0360000E+02 1.26886508084E-01 -3.91521526844E-02 1.18385504355E-02
|
|
1.4570000E+02 2.99834874179E-01 -1.00077823702E-01 3.11767764821E-02
|
|
5.6810000E+01 4.20211673392E-01 -2.01604624406E-01 6.29388805233E-02
|
|
2.3230000E+01 2.34979610045E-01 -1.25350448649E-01 4.44836980668E-02
|
|
6.6440000E+00 1.88760736833E-02 5.15617697317E-01 -2.23429640053E-01
|
|
2.5750000E+00 -3.29282160078E-03 6.03666488988E-01 -4.03327733697E-01
|
|
5.3710000E-01 9.12319421545E-04 4.09538893477E-02 6.45606729698E-01
|
|
1.9380000E-01 -3.88117531061E-04 -8.95684056133E-03 5.54986518112E-01
|
|
Cl s
|
|
1.9380000E-01 9.99988390104E-01
|
|
Cl s
|
|
6.0800000E-02 9.99996357630E-01
|
|
Cl p
|
|
4.1760000E+02 5.35331505447E-03 -1.46121646480E-03
|
|
9.8330000E+01 4.01689397112E-02 -1.08730623154E-02
|
|
3.1040000E+01 1.65153316384E-01 -4.71398795042E-02
|
|
1.1190000E+01 3.87231780456E-01 -1.10943128050E-01
|
|
4.2490000E+00 4.55961089064E-01 -1.52721676097E-01
|
|
1.6240000E+00 1.50957488685E-01 9.02570090492E-02
|
|
5.3220000E-01 1.71806875185E-03 5.79097581377E-01
|
|
1.6200000E-01 1.75227917159E-03 4.83126643489E-01
|
|
Cl p
|
|
1.6200000E-01 9.99983825349E-01
|
|
Cl p
|
|
4.6600000E-02 9.99995347200E-01
|
|
Cl d
|
|
6.0000000E-01 9.99916141218E-01
|
|
Cl d
|
|
1.9600000E-01 9.99972603467E-01
|
|
end
|
|
basis "Ar_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
Ar s
|
|
1.4570000E+05 2.45357446502E-04 -7.04525851934E-05 2.19696628502E-05
|
|
2.1840000E+04 1.88996453168E-03 -5.37670987310E-04 1.68613953434E-04
|
|
4.9720000E+03 9.74238081610E-03 -2.83093188592E-03 8.81101336026E-04
|
|
1.4080000E+03 3.92248361136E-02 -1.13486018734E-02 3.57743390482E-03
|
|
4.5970000E+02 1.25149629232E-01 -3.91149444383E-02 1.22087367714E-02
|
|
1.6590000E+02 2.97048666526E-01 -1.00441628683E-01 3.23900293735E-02
|
|
6.4690000E+01 4.20218915736E-01 -2.03343313084E-01 6.55226282743E-02
|
|
2.6440000E+01 2.39185500032E-01 -1.29970579371E-01 4.81082877074E-02
|
|
7.6280000E+00 1.97248971555E-02 5.14275434890E-01 -2.34662969950E-01
|
|
2.9960000E+00 -3.54372719258E-03 6.04867665302E-01 -4.14529537346E-01
|
|
6.5040000E-01 9.54869736731E-04 4.29163272957E-02 6.50359362108E-01
|
|
2.3370000E-01 -4.01798290314E-04 -8.69992124290E-03 5.59214713334E-01
|
|
Ar s
|
|
2.3370000E-01 9.99985999889E-01
|
|
Ar s
|
|
7.0900000E-02 9.99995752569E-01
|
|
Ar p
|
|
4.5370000E+02 5.81867128802E-03 -1.63868521095E-03
|
|
1.0680000E+02 4.34527252347E-02 -1.22907971993E-02
|
|
3.3730000E+01 1.77178984383E-01 -5.22427169151E-02
|
|
1.2130000E+01 4.06715250542E-01 -1.23634384946E-01
|
|
4.5940000E+00 4.51162509241E-01 -1.50832897313E-01
|
|
1.6780000E+00 1.22084348504E-01 1.43374781705E-01
|
|
5.9090000E-01 -4.53927829492E-03 5.84018934197E-01
|
|
1.8520000E-01 1.89173685632E-03 4.37314789250E-01
|
|
Ar p
|
|
1.8520000E-01 9.99981509053E-01
|
|
Ar p
|
|
5.3300000E-02 9.99994678241E-01
|
|
Ar d
|
|
7.3800000E-01 9.99896857124E-01
|
|
Ar d
|
|
2.4000000E-01 9.99966453580E-01
|
|
end
|
|
basis "Ga_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
Ga s
|
|
4.8513000E+05 2.30305978482E-04 -7.32291393625E-05 2.79858517724E-05 -6.55930145201E-06
|
|
7.2719000E+04 1.75466826300E-03 -5.53499961903E-04 2.12584737597E-04 -4.98720549955E-05
|
|
1.6552000E+04 8.92767144949E-03 -2.87185614844E-03 1.09595105007E-03 -2.56784288167E-04
|
|
4.6878000E+03 3.56919891461E-02 -1.14480233051E-02 4.42097571280E-03 -1.03806495782E-03
|
|
1.5291000E+03 1.14314869616E-01 -3.94216186624E-02 1.51143600621E-02 -3.54285876075E-03
|
|
5.5181000E+02 2.77564999916E-01 -1.03395881575E-01 4.09713756315E-02 -9.65597669562E-03
|
|
2.1518000E+02 4.16405285904E-01 -2.15765325956E-01 8.62667474094E-02 -2.03242409490E-02
|
|
8.8174000E+01 2.65632157796E-01 -1.56717894902E-01 7.17650985619E-02 -1.72836436330E-02
|
|
2.7154000E+01 2.69968413363E-02 5.07955330824E-01 -3.15785029503E-01 7.92289535964E-02
|
|
1.1503000E+01 -5.96092194676E-03 6.06167239172E-01 -5.01653731215E-01 1.30852618201E-01
|
|
3.3018000E+00 1.93727376885E-03 6.28669867077E-02 6.23594301000E-01 -2.05562173313E-01
|
|
1.3314000E+00 -8.68777100600E-04 -1.10510416966E-02 6.38345746197E-01 -3.39771825152E-01
|
|
1.9316000E-01 2.09867769618E-04 2.46686021857E-03 2.40546029044E-02 6.68985358400E-01
|
|
7.0895000E-02 -9.63376725406E-05 -1.11722691902E-03 -8.06201634334E-03 4.79818600687E-01
|
|
Ga s
|
|
7.0895000E-02 9.99995752869E-01
|
|
Ga s
|
|
2.4348000E-02 9.99998541369E-01
|
|
Ga p
|
|
3.2486000E+03 1.67166672198E-03 -6.39623288104E-04 1.05828214076E-04
|
|
7.6997000E+02 1.34131857697E-02 -5.14798868172E-03 8.36873508082E-04
|
|
2.4820000E+02 6.51317809174E-02 -2.56802856042E-02 4.26973064815E-03
|
|
9.3364000E+01 2.08834192478E-01 -8.54442130274E-02 1.39279787721E-02
|
|
3.8251000E+01 4.08670837303E-01 -1.80330619523E-01 3.06723554701E-02
|
|
1.6422000E+01 3.86620176857E-01 -1.53995816922E-01 2.34271179203E-02
|
|
6.7918000E+00 9.98191117065E-02 2.42694205251E-01 -4.37788562836E-02
|
|
2.8336000E+00 -1.05204409853E-03 5.82564469650E-01 -1.29346492348E-01
|
|
1.1062000E+00 1.50251951967E-03 3.29135465670E-01 -4.52019660459E-02
|
|
2.2250000E-01 -7.46887395404E-04 1.66439964057E-02 4.58962248205E-01
|
|
6.1772000E-02 -1.36886730096E-04 -3.02604028670E-03 6.62379991879E-01
|
|
Ga p
|
|
6.1772000E-02 9.99993832360E-01
|
|
Ga p
|
|
1.5164000E-02 9.99998485935E-01
|
|
Ga d
|
|
6.5337000E+01 2.72583817302E-02
|
|
1.8497000E+01 1.50058446036E-01
|
|
6.3150000E+00 3.71559476026E-01
|
|
2.1635000E+00 4.76602723167E-01
|
|
6.6675000E-01 2.88822451545E-01
|
|
1.8840000E-01 3.10802908756E-02
|
|
Ga d
|
|
1.8840000E-01 9.99973665733E-01
|
|
Ga d
|
|
5.3700000E-02 9.99992493652E-01
|
|
end
|
|
basis "Ge_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
Ge s
|
|
5.2180000E+05 2.29353129300E-04 -7.32811991049E-05 2.83019987349E-05 -7.30307088705E-06
|
|
7.8214000E+04 1.74558895671E-03 -5.53395124555E-04 2.14703033326E-04 -5.54321006650E-05
|
|
1.7803000E+04 8.87015340120E-03 -2.86710957261E-03 1.10594390093E-03 -2.85342160975E-04
|
|
5.0419000E+03 3.54323348655E-02 -1.14212238253E-02 4.45449850844E-03 -1.15084157383E-03
|
|
1.6445000E+03 1.13470149818E-01 -3.93016516987E-02 1.52356877165E-02 -3.93386582701E-03
|
|
5.9343000E+02 2.75911171629E-01 -1.03192728767E-01 4.12831912983E-02 -1.07023562039E-02
|
|
2.3136000E+02 4.15955303364E-01 -2.15776741640E-01 8.73119863860E-02 -2.26815697005E-02
|
|
9.4762000E+01 2.67816985457E-01 -1.58524687101E-01 7.30318504639E-02 -1.93046495863E-02
|
|
2.9274000E+01 2.77083736236E-02 5.04471882074E-01 -3.16976809317E-01 8.75368427791E-02
|
|
1.2450000E+01 -6.21909984247E-03 6.07673335392E-01 -5.10291574469E-01 1.47937359431E-01
|
|
3.6463000E+00 2.10031031723E-03 6.59912667190E-02 6.04027265248E-01 -2.23419485496E-01
|
|
1.5025000E+00 -9.69163183891E-04 -1.18326347686E-02 6.58186671498E-01 -3.86209935772E-01
|
|
2.4503000E-01 2.47971716330E-04 2.73973872444E-03 2.75147916412E-02 6.90560694200E-01
|
|
9.1594000E-02 -1.10976407078E-04 -1.21119299182E-03 -8.54132865795E-03 4.79469787085E-01
|
|
Ge s
|
|
9.1594000E-02 9.99994512858E-01
|
|
Ge s
|
|
3.3961000E-02 9.99997965479E-01
|
|
Ge p
|
|
3.5681000E+03 1.60998035096E-03 -6.25051062780E-04 1.23811092660E-04
|
|
8.4572000E+02 1.29101075313E-02 -5.03300408051E-03 9.77418958193E-04
|
|
2.7274000E+02 6.29031393826E-02 -2.51514534872E-02 5.00841472540E-03
|
|
1.0268000E+02 2.03263934154E-01 -8.44532460059E-02 1.64471724272E-02
|
|
4.2148000E+01 4.03390096171E-01 -1.80280710314E-01 3.67888823077E-02
|
|
1.8149000E+01 3.91381828653E-01 -1.61473809029E-01 2.93334633139E-02
|
|
7.5934000E+00 1.07029737511E-01 2.27127764478E-01 -4.88988569634E-02
|
|
3.1964000E+00 -3.10402417373E-04 5.82468298814E-01 -1.58757373262E-01
|
|
1.2743000E+00 1.50013759964E-03 3.40013522997E-01 -5.42720902332E-02
|
|
2.8258000E-01 -7.99871980101E-04 1.86643180866E-02 4.98820012756E-01
|
|
8.4090000E-02 -1.64686307118E-04 -3.08845482141E-03 6.20880523452E-01
|
|
Ge p
|
|
8.4090000E-02 9.99991604046E-01
|
|
Ge p
|
|
2.3945000E-02 9.99997609190E-01
|
|
Ge d
|
|
7.4762000E+01 2.56872303719E-02
|
|
2.1302000E+01 1.44553717275E-01
|
|
7.3436000E+00 3.68023834630E-01
|
|
2.5651000E+00 4.81643921904E-01
|
|
8.1970000E-01 2.81120956066E-01
|
|
2.4700000E-01 2.61215968445E-02
|
|
Ge d
|
|
2.4700000E-01 9.99965475201E-01
|
|
Ge d
|
|
7.7100000E-02 9.99989222790E-01
|
|
end
|
|
basis "As_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
As s
|
|
5.5958379E+05 2.28751768439E-04 -7.34334550754E-05 2.86616344063E-05 -7.94375463567E-06
|
|
8.3879330E+04 1.73896743834E-03 -5.53966987849E-04 2.17127507816E-04 -6.01879572673E-05
|
|
1.9092668E+04 8.82437122375E-03 -2.86565336343E-03 1.11730702203E-03 -3.09688572997E-04
|
|
5.4073925E+03 3.52111827879E-02 -1.14045386791E-02 4.49280970919E-03 -1.24600882160E-03
|
|
1.7637559E+03 1.12724612104E-01 -3.92106767252E-02 1.53685870760E-02 -4.26426787566E-03
|
|
6.3645672E+02 2.74419284415E-01 -1.03036942431E-01 4.16246847208E-02 -1.15804765576E-02
|
|
2.4808843E+02 4.15476585484E-01 -2.15803147392E-01 8.83623435947E-02 -2.46907845367E-02
|
|
1.0157851E+02 2.69740591876E-01 -1.60048395882E-01 7.42398983158E-02 -2.10147310493E-02
|
|
3.1475513E+01 2.83794547267E-02 5.01279071684E-01 -3.18518019934E-01 9.44457205131E-02
|
|
1.3437282E+01 -6.46771262706E-03 6.08914252853E-01 -5.18684204424E-01 1.62999203767E-01
|
|
4.0086900E+00 2.26034525626E-03 6.89620925407E-02 5.87378370196E-01 -2.37959606115E-01
|
|
1.6849290E+00 -1.06805779860E-03 -1.25649174831E-02 6.75408357520E-01 -4.25398727120E-01
|
|
3.0001900E-01 2.83625706191E-04 2.95852726236E-03 3.07423381755E-02 7.04280159266E-01
|
|
1.1358700E-01 -1.23892153724E-04 -1.27995198731E-03 -8.88231584321E-03 4.84632180888E-01
|
|
As s
|
|
1.1358700E-01 9.99993195334E-01
|
|
As s
|
|
4.1152000E-02 9.99997534685E-01
|
|
As p
|
|
3.8863564E+03 1.56696207756E-03 -6.17268585343E-04 1.37968549775E-04
|
|
9.2120201E+02 1.25526921248E-02 -4.96923344458E-03 1.08793168820E-03
|
|
2.9719319E+02 6.12875335036E-02 -2.48564515102E-02 5.58673882104E-03
|
|
1.1197508E+02 1.99176884478E-01 -8.40228140185E-02 1.84525599095E-02
|
|
4.6034621E+01 3.99385060520E-01 -1.80933820850E-01 4.17202012002E-02
|
|
1.9874194E+01 3.94500472112E-01 -1.67262907499E-01 3.43106322939E-02
|
|
8.3860880E+00 1.12517736994E-01 2.17057651055E-01 -5.29168315017E-02
|
|
3.5587280E+00 2.52605075935E-04 5.82636709224E-01 -1.82869086779E-01
|
|
1.4472820E+00 1.50205846426E-03 3.45643356746E-01 -6.08288276330E-02
|
|
3.4777900E-01 -8.51365724035E-04 2.02424318928E-02 5.19846636005E-01
|
|
1.0769900E-01 -2.00988841183E-04 -2.92802562311E-03 6.00173091721E-01
|
|
As p
|
|
1.0769900E-01 9.99989246852E-01
|
|
As p
|
|
3.1268000E-02 9.99996878023E-01
|
|
As d
|
|
8.4424234E+01 2.44860293191E-02
|
|
2.4181589E+01 1.40362594905E-01
|
|
8.4017770E+00 3.65435542593E-01
|
|
2.9805020E+00 4.85772486248E-01
|
|
9.7900300E-01 2.74479603008E-01
|
|
3.0980000E-01 2.27353221777E-02
|
|
As d
|
|
3.0980000E-01 9.99956697891E-01
|
|
As d
|
|
1.0780000E-01 9.99984931587E-01
|
|
end
|
|
basis "Se_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
Se s
|
|
5.9899000E+05 2.28186336485E-04 -7.35873051775E-05 2.90204480215E-05 -8.51489389135E-06
|
|
8.9783000E+04 1.73288447733E-03 -5.54624933567E-04 2.19579792230E-04 -6.44173646625E-05
|
|
2.0435000E+04 8.78251453745E-03 -2.86503044325E-03 1.12885953707E-03 -3.31292475824E-04
|
|
5.7869000E+03 3.50126721702E-02 -1.13932120226E-02 4.53300023544E-03 -1.33025623465E-03
|
|
1.8873000E+03 1.12057787286E-01 -3.91416485726E-02 1.55072552430E-02 -4.55697677381E-03
|
|
6.8097000E+02 2.73059181101E-01 -1.02917913012E-01 4.19809824899E-02 -1.23561935755E-02
|
|
2.6539000E+02 4.14978598210E-01 -2.15835270206E-01 8.93959142411E-02 -2.64772344543E-02
|
|
1.0863000E+02 2.71464910547E-01 -1.61347217570E-01 7.53852333983E-02 -2.25367288617E-02
|
|
3.3760000E+01 2.90134882937E-02 4.98355016784E-01 -3.20290406322E-01 1.00540760900E-01
|
|
1.4465000E+01 -6.70543341427E-03 6.09934572442E-01 -5.26753690242E-01 1.76701131852E-01
|
|
4.3890000E+00 2.41597382650E-03 7.17687108792E-02 5.73103783309E-01 -2.50349301125E-01
|
|
1.8783000E+00 -1.16438863427E-03 -1.32434287864E-02 6.90483405440E-01 -4.60386975410E-01
|
|
3.5859000E-01 3.16204088977E-04 3.12665423040E-03 3.37294627061E-02 7.17751691400E-01
|
|
1.3649000E-01 -1.34576487059E-04 -1.32266593405E-03 -9.07348260170E-03 4.88902293607E-01
|
|
Se s
|
|
1.3649000E-01 9.99991823302E-01
|
|
Se s
|
|
4.8747000E-02 9.99997079690E-01
|
|
Se p
|
|
4.1356000E+03 1.58081130699E-03 -6.31900595131E-04 1.54077034102E-04
|
|
9.8034000E+02 1.26351421832E-02 -5.07476628801E-03 1.21387594520E-03
|
|
3.1635000E+02 6.16175895572E-02 -2.53682835574E-02 6.22080942630E-03
|
|
1.1925000E+02 2.00087415804E-01 -8.56891032046E-02 2.05757155854E-02
|
|
4.9068000E+01 4.00303735220E-01 -1.84368264420E-01 4.63957966329E-02
|
|
2.1212000E+01 3.93051625360E-01 -1.67702255773E-01 3.76326680508E-02
|
|
8.9462000E+00 1.11174076977E-01 2.25827082203E-01 -6.13421135569E-02
|
|
3.8236000E+00 -2.24483427823E-04 5.84807647179E-01 -2.03741835536E-01
|
|
1.5883000E+00 1.58618508740E-03 3.33341430170E-01 -5.98457341798E-02
|
|
4.0969000E-01 -9.22481184239E-04 1.94155049441E-02 5.59250789309E-01
|
|
1.2459000E-01 -2.46425192271E-04 -2.16049037730E-03 5.68634524365E-01
|
|
Se p
|
|
1.2459000E-01 9.99987560416E-01
|
|
Se p
|
|
3.5492000E-02 9.99996456277E-01
|
|
Se d
|
|
9.4472000E+01 2.34872668645E-02
|
|
2.7180000E+01 1.36820414884E-01
|
|
9.5068000E+00 3.63157600103E-01
|
|
3.4168000E+00 4.89028240578E-01
|
|
1.1479000E+00 2.69471024465E-01
|
|
3.6820000E-01 2.05009020128E-02
|
|
Se d
|
|
3.6820000E-01 9.99948535789E-01
|
|
Se d
|
|
1.2830000E-01 9.99982066161E-01
|
|
end
|
|
basis "Br_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
Br s
|
|
6.4010000E+05 2.27697207444E-04 -7.37574415003E-05 2.93800680245E-05 -9.02555579866E-06
|
|
9.5938000E+04 1.72719040163E-03 -5.55328803177E-04 2.22011893150E-04 -6.81720091911E-05
|
|
2.1833000E+04 8.74292159411E-03 -2.86479171076E-03 1.14026986790E-03 -3.50421361719E-04
|
|
6.1819000E+03 3.48223068949E-02 -1.13825716726E-02 4.57257129399E-03 -1.40431043287E-03
|
|
2.0157000E+03 1.11433376814E-01 -3.90826795352E-02 1.56449965062E-02 -4.81543168156E-03
|
|
7.2710000E+02 2.71814079639E-01 -1.02826228380E-01 4.23417302123E-02 -1.30396983841E-02
|
|
2.8328000E+02 4.14517102844E-01 -2.15900417495E-01 9.04123078062E-02 -2.80696290900E-02
|
|
1.1591000E+02 2.73013774852E-01 -1.62426714818E-01 7.64524532630E-02 -2.38754884285E-02
|
|
3.6124000E+01 2.95949947491E-02 4.95778489555E-01 -3.22305043745E-01 1.05921600934E-01
|
|
1.5532000E+01 -6.92484991832E-03 6.10678072117E-01 -5.34336544956E-01 1.89161395235E-01
|
|
4.7857000E+00 2.56269515554E-03 7.44020798247E-02 5.61156154634E-01 -2.61410430113E-01
|
|
2.0817000E+00 -1.25585476240E-03 -1.38835963826E-02 7.03422716329E-01 -4.90646554173E-01
|
|
4.2028000E-01 3.46266913592E-04 3.26590170609E-03 3.65149007010E-02 7.28405909808E-01
|
|
1.6069000E-01 -1.43955178845E-04 -1.35568449198E-03 -9.19855286261E-03 4.94005796748E-01
|
|
Br s
|
|
1.6069000E-01 9.99990373578E-01
|
|
Br s
|
|
5.6946000E-02 9.99996588511E-01
|
|
Br p
|
|
4.3408000E+03 1.62701643615E-03 -6.59751865208E-04 1.72199390213E-04
|
|
1.0289000E+03 1.29702760044E-02 -5.28085184973E-03 1.35392532770E-03
|
|
3.3202000E+02 6.30813936541E-02 -2.63666613676E-02 6.92235452870E-03
|
|
1.2516000E+02 2.04007005434E-01 -8.86595941155E-02 2.28346554749E-02
|
|
5.1511000E+01 4.04162922780E-01 -1.89500146144E-01 5.10902964319E-02
|
|
2.2281000E+01 3.88747701656E-01 -1.64526237537E-01 3.93766402948E-02
|
|
9.3417000E+00 1.05885975386E-01 2.46714916948E-01 -7.31797589783E-02
|
|
4.0132000E+00 -1.33005879250E-03 5.88764467728E-01 -2.24395890232E-01
|
|
1.7002000E+00 1.74749726445E-03 3.08759576249E-01 -4.82667296863E-02
|
|
4.7194000E-01 -1.01998589182E-03 1.73858986976E-02 5.84413207759E-01
|
|
1.4421000E-01 -2.80413018592E-04 -1.27293922736E-03 5.44640972640E-01
|
|
Br p
|
|
1.4421000E-01 9.99985601522E-01
|
|
Br p
|
|
4.1049000E-02 9.99995901438E-01
|
|
Br d
|
|
1.0483000E+02 2.26792608005E-02
|
|
3.0272000E+01 1.33956072491E-01
|
|
1.0649000E+01 3.61435836686E-01
|
|
3.8696000E+00 4.91701815718E-01
|
|
1.3239000E+00 2.65434849284E-01
|
|
4.0980000E-01 1.87632984613E-02
|
|
Br d
|
|
4.0980000E-01 9.99942721829E-01
|
|
Br d
|
|
1.7190000E-01 9.99975971983E-01
|
|
end
|
|
basis "Kr_aug-cc-pvdz_fi_sf_sc" SPHERICAL
|
|
Kr s
|
|
6.8135882E+05 2.27852547320E-04 -7.41298618536E-05 2.98128395576E-05 -9.51416699579E-06
|
|
1.0212648E+05 1.72618592937E-03 -5.57484131643E-04 2.24970423215E-04 -7.17438030808E-05
|
|
2.3243710E+04 8.72355235331E-03 -2.87091348843E-03 1.15384827247E-03 -3.68416309231E-04
|
|
6.5820073E+03 3.46969094609E-02 -1.13919930374E-02 4.61897369139E-03 -1.47304304026E-03
|
|
2.1464286E+03 1.10935918339E-01 -3.90674306592E-02 1.57943448718E-02 -5.05206883129E-03
|
|
7.7433782E+02 2.70687856763E-01 -1.02776327386E-01 4.27099539257E-02 -1.36557345206E-02
|
|
3.0167020E+02 4.13972425608E-01 -2.15962585135E-01 9.13906386982E-02 -2.95075840061E-02
|
|
1.2341184E+02 2.74329955502E-01 -1.63255960922E-01 7.74127309468E-02 -2.50603450221E-02
|
|
3.8567551E+01 3.01367793417E-02 4.93542324069E-01 -3.24512092331E-01 1.10781212686E-01
|
|
1.6637379E+01 -7.13301181138E-03 6.11173473309E-01 -5.41436266230E-01 2.00619613323E-01
|
|
5.1987950E+00 2.70375529437E-03 7.68314358404E-02 5.51225498393E-01 -2.71620489462E-01
|
|
2.2948140E+00 -1.34392235867E-03 -1.44714746086E-02 7.14523375407E-01 -5.17117465479E-01
|
|
4.8521100E-01 3.74572033722E-04 3.37926714612E-03 3.91169314597E-02 7.37258369844E-01
|
|
1.8627000E-01 -1.52452241864E-04 -1.38059831268E-03 -9.27722221255E-03 4.99273760760E-01
|
|
Kr s
|
|
1.8627000E-01 9.99988841192E-01
|
|
Kr s
|
|
6.5145000E-02 9.99996097334E-01
|
|
Kr p
|
|
4.4742699E+03 1.72089141641E-03 -7.07947866921E-04 1.93937185108E-04
|
|
1.0605790E+03 1.36703435411E-02 -5.63932550884E-03 1.52049848729E-03
|
|
3.4220812E+02 6.61330403197E-02 -2.80823296829E-02 7.73992506496E-03
|
|
1.2899842E+02 2.11832474532E-01 -9.34295623117E-02 2.53294742878E-02
|
|
5.3087222E+01 4.11365390641E-01 -1.96792402893E-01 5.57399980513E-02
|
|
2.2959425E+01 3.80198936320E-01 -1.55864149350E-01 3.87639375005E-02
|
|
9.5073000E+00 9.60075311969E-02 2.84331897007E-01 -9.08753412407E-02
|
|
4.0830550E+00 -2.87475313701E-03 5.95450055126E-01 -2.44235626216E-01
|
|
1.7504460E+00 1.94240708486E-03 2.66804719267E-01 -2.05457813790E-02
|
|
5.2919000E-01 -1.12536928655E-03 1.23822200920E-02 6.03745017273E-01
|
|
1.6436900E-01 -2.95696791488E-04 -8.87787909946E-04 5.19532567641E-01
|
|
Kr p
|
|
1.6436900E-01 9.99983588827E-01
|
|
Kr p
|
|
4.6606000E-02 9.99995346600E-01
|
|
Kr d
|
|
1.1552532E+02 2.20055026147E-02
|
|
3.3465246E+01 1.31616857203E-01
|
|
1.1830459E+01 3.60029055108E-01
|
|
4.3397710E+00 4.94320712523E-01
|
|
1.5075240E+00 2.60547553498E-01
|
|
5.0300000E-01 1.73437970827E-02
|
|
Kr d
|
|
5.0300000E-01 9.99929696746E-01
|
|
Kr d
|
|
2.1550000E-01 9.99969877933E-01
|
|
end
|