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709 lines
31 KiB
Text
709 lines
31 KiB
Text
# $Id$
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basis "H_aug-cc-pvdz_pt_sf_sc" SPHERICAL
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H s
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1.3010000E+01 1.96862067897E-02
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1.9620000E+00 1.37981446500E-01
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4.4460000E-01 4.78149251945E-01
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1.2200000E-01 5.01225973793E-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_pt_sf_sc" SPHERICAL
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He s
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3.8360000E+01 2.38133601419E-02
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5.7700000E+00 1.54903401233E-01
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1.2400000E+00 4.69984924857E-01
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2.9760000E-01 5.12992385077E-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_pt_sf_sc" SPHERICAL
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B s
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4.5700000E+03 6.97558064212E-04 -1.39721595838E-04
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6.8590000E+02 5.36324129977E-03 -1.09982962055E-03
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1.5650000E+02 2.71689869970E-02 -5.45241633042E-03
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4.4470000E+01 1.01452806046E-01 -2.19424668829E-02
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1.4480000E+01 2.72110806261E-01 -5.97720753415E-02
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5.1310000E+00 4.48298631744E-01 -1.38784560740E-01
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1.8980000E+00 2.89913314370E-01 -1.31209038524E-01
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3.3290000E-01 1.43038075041E-02 5.39964206683E-01
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1.0430000E-01 -3.48091826607E-03 5.80281754549E-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 3.54787747272E-02
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1.2410000E+00 1.98032584205E-01
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3.3640000E-01 5.05119637220E-01
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9.5380000E-02 4.79601870774E-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_pt_sf_sc" SPHERICAL
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C s
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6.6650000E+03 6.94641919818E-04 -1.47033888711E-04
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1.0000000E+03 5.34382812624E-03 -1.16079836326E-03
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2.2800000E+02 2.71283025639E-02 -5.75027888096E-03
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6.4710000E+01 1.01830798134E-01 -2.34082308412E-02
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2.1060000E+01 2.74827654384E-01 -6.41081405393E-02
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7.4950000E+00 4.48461065329E-01 -1.50494071813E-01
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2.7970000E+00 2.84728315343E-01 -1.26955301897E-01
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5.2150000E-01 1.51057091596E-02 5.48326085828E-01
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1.5960000E-01 -3.16597585767E-03 5.76872019865E-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 3.78765096202E-02
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2.0020000E+00 2.08573899009E-01
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5.4560000E-01 4.96975791202E-01
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1.5170000E-01 4.82526921253E-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_pt_sf_sc" SPHERICAL
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N s
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9.0460000E+03 7.03148890933E-04 -1.54219098155E-04
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1.3570000E+03 5.40991024124E-03 -1.21920269478E-03
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3.0930000E+02 2.74781055130E-02 -6.03509699174E-03
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8.7730000E+01 1.03367990918E-01 -2.47176456791E-02
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2.8560000E+01 2.78848812069E-01 -6.77589123409E-02
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1.0210000E+01 4.48430055361E-01 -1.59092518126E-01
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3.8380000E+00 2.77734220485E-01 -1.21387605552E-01
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7.4660000E-01 1.52564826427E-02 5.56056084898E-01
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2.2480000E-01 -2.81780294132E-03 5.72124423221E-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 3.96102713007E-02
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2.9170000E+00 2.16009968353E-01
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7.9730000E-01 4.92411529327E-01
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2.1850000E-01 4.83325450761E-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_pt_sf_sc" SPHERICAL
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O s
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1.1720000E+04 7.14947552683E-04 -1.60998781550E-04
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1.7590000E+03 5.49733106076E-03 -1.27226845995E-03
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4.0080000E+02 2.79312454915E-02 -6.30151885694E-03
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1.1370000E+02 1.05003175140E-01 -2.58321333881E-02
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3.7030000E+01 2.83217400244E-01 -7.10784889987E-02
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1.3270000E+01 4.48439637506E-01 -1.65785586753E-01
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5.0250000E+00 2.70394371014E-01 -1.16123980996E-01
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1.0130000E+00 1.53715124894E-02 5.60067284642E-01
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3.0230000E-01 -2.56670021084E-03 5.69964283412E-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 4.29884003275E-02
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3.8540000E+00 2.28661481498E-01
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1.0460000E+00 5.04932700389E-01
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2.7530000E-01 4.64928541998E-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_pt_sf_sc" SPHERICAL
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F s
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1.4710000E+04 7.26772696928E-04 -1.66876640932E-04
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2.2070000E+03 5.58770925015E-03 -1.31863878850E-03
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5.0280000E+02 2.83878846371E-02 -6.53330415619E-03
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1.4260000E+02 1.06702362605E-01 -2.68079412862E-02
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4.6470000E+01 2.87007019592E-01 -7.38185145882E-02
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1.6700000E+01 4.48235630242E-01 -1.70960051950E-01
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6.3560000E+00 2.64089604403E-01 -1.11183718823E-01
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1.3160000E+00 1.52692352351E-02 5.64349708705E-01
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3.8970000E-01 -2.32047702081E-03 5.66940627345E-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 4.49291619324E-02
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4.9770000E+00 2.35729449461E-01
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1.3470000E+00 5.08306308773E-01
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3.4710000E-01 4.58102658998E-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_pt_sf_sc" SPHERICAL
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Ne s
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1.7880000E+04 7.44905202956E-04 -1.73627414363E-04
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2.6830000E+03 5.72056680438E-03 -1.37052878909E-03
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6.1150000E+02 2.90346083575E-02 -6.78626314816E-03
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1.7350000E+02 1.08863352458E-01 -2.78140680724E-02
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5.6640000E+01 2.91141742810E-01 -7.63766189565E-02
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2.0420000E+01 4.47803573171E-01 -1.75444960281E-01
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7.8100000E+00 2.57207667612E-01 -1.05580664032E-01
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1.6530000E+00 1.49870500091E-02 5.68935679373E-01
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4.8690000E-01 -2.08716854886E-03 5.62923169525E-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 4.61593174490E-02
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6.2700000E+00 2.40211453399E-01
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1.6950000E+00 5.08485052612E-01
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4.3170000E-01 4.55603432088E-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_pt_sf_sc" SPHERICAL
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Al s
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6.4150000E+04 2.95705256635E-04 -7.75068440743E-05 1.78957593008E-05
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9.6170000E+03 2.28435896154E-03 -5.92625035318E-04 1.36710989977E-04
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2.1890000E+03 1.17755386134E-02 -3.12723386386E-03 7.22804496975E-04
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6.2050000E+02 4.70861444395E-02 -1.24467620974E-02 2.87520000458E-03
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2.0270000E+02 1.46867586368E-01 -4.23038137291E-02 9.83833843034E-03
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7.3150000E+01 3.30437058317E-01 -1.03673787525E-01 2.42689369885E-02
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2.8550000E+01 4.14716057415E-01 -1.96294395289E-01 4.74375777018E-02
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1.1770000E+01 1.88149394915E-01 -8.02300065947E-02 1.97414459059E-02
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3.3000000E+00 1.14912717831E-02 5.44034669779E-01 -1.60304700384E-01
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1.1730000E+00 -1.27007022916E-03 5.74997630413E-01 -3.09551778839E-01
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1.7520000E-01 4.20880602804E-04 2.82429444738E-02 6.24056983825E-01
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6.4730000E-02 -1.96439624982E-04 -9.33405552250E-03 5.16928263895E-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 4.10940518014E-03 -7.55004903558E-04
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6.0890000E+01 3.08215120963E-02 -5.47968476393E-03
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1.9140000E+01 1.29358948503E-01 -2.45588794556E-02
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6.8810000E+00 3.20797349598E-01 -5.81475374980E-02
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2.5740000E+00 4.53373361125E-01 -9.82111267556E-02
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9.5720000E-01 2.74719457241E-01 -2.57912479064E-02
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2.0990000E-01 1.90265520126E-02 4.63383235981E-01
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5.9860000E-02 -3.17921947914E-03 6.49396468867E-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_pt_sf_sc" SPHERICAL
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Si s
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7.8860000E+04 2.76396664519E-04 -7.42206269822E-05 1.90180969303E-05
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1.1820000E+04 2.13404814339E-03 -5.67229394286E-04 1.45544265169E-04
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2.6920000E+03 1.09931216064E-02 -2.98989387406E-03 7.66127640641E-04
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7.6340000E+02 4.40631287717E-02 -1.19216706066E-02 3.06708135216E-03
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2.4960000E+02 1.38307739880E-01 -4.06676672429E-02 1.04713663504E-02
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9.0280000E+01 3.16890135934E-01 -1.00975490633E-01 2.64067115767E-02
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3.5290000E+01 4.17339524808E-01 -1.96602854574E-01 5.24106091826E-02
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1.4510000E+01 2.08829207235E-01 -9.91408540394E-02 2.83369859353E-02
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4.0530000E+00 1.43520545044E-02 5.30977628690E-01 -1.80449033566E-01
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1.4820000E+00 -2.01166974099E-03 5.88707716311E-01 -3.44372889124E-01
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2.5170000E-01 6.16293723563E-04 3.25037780605E-02 6.30117414562E-01
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9.2430000E-02 -2.78629433226E-04 -9.49725380702E-03 5.30748024090E-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 3.97444804593E-03 -8.65367849782E-04
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7.4420000E+01 3.00504240357E-02 -6.29239203160E-03
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2.3480000E+01 1.27481028148E-01 -2.87973377430E-02
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8.4880000E+00 3.20940704761E-01 -6.87653053251E-02
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3.2170000E+00 4.54883240655E-01 -1.19676085464E-01
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1.2290000E+00 2.68058162570E-01 -1.64928960416E-02
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2.9640000E-01 1.88224629756E-02 4.97358547355E-01
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8.7680000E-02 -2.55911358979E-03 6.11475629894E-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_pt_sf_sc" SPHERICAL
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P s
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9.4840000E+04 2.62019446844E-04 -7.18194398319E-05 1.97487250157E-05
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1.4220000E+04 2.02234474444E-03 -5.48811760961E-04 1.51365244066E-04
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3.2360000E+03 1.04329672389E-02 -2.89536199021E-03 7.95572168123E-04
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9.1710000E+02 4.19139442176E-02 -1.15714284243E-02 3.20293337095E-03
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2.9950000E+02 1.32732250808E-01 -3.97272267489E-02 1.09595126816E-02
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1.0810000E+02 3.08995093736E-01 -1.00078992635E-01 2.82217293921E-02
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4.2180000E+01 4.19280430728E-01 -1.98125455532E-01 5.64857141756E-02
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1.7280000E+01 2.21220941175E-01 -1.11096892886E-01 3.49338777565E-02
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4.8580000E+00 1.62149850991E-02 5.23221022255E-01 -1.96916163673E-01
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1.8180000E+00 -2.50807965209E-03 5.96494114902E-01 -3.69168971719E-01
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3.3720000E-01 7.37672842092E-04 3.58742835192E-02 6.34624809362E-01
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1.2320000E-01 -3.25544845135E-04 -9.42736629861E-03 5.41780396651E-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 4.00643666359E-03 -9.71213431414E-04
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8.7330000E+01 3.04517780349E-02 -7.10302335372E-03
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2.7590000E+01 1.29878107377E-01 -3.27567088250E-02
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1.0000000E+01 3.27585281727E-01 -7.86334192785E-02
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3.8250000E+00 4.56254715532E-01 -1.35950834931E-01
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1.4940000E+00 2.52419929192E-01 -2.55518974274E-03
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3.9210000E-01 1.71391878032E-02 5.15936043484E-01
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1.1860000E-01 -1.65514571804E-03 5.87743550382E-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
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|
end
|
|
basis "S_aug-cc-pvdz_pt_sf_sc" SPHERICAL
|
|
S s
|
|
1.1080000E+05 2.54854336836E-04 -7.10978987983E-05 2.06128574866E-05
|
|
1.6610000E+04 1.96509533445E-03 -5.42936221747E-04 1.58057603623E-04
|
|
3.7810000E+03 1.01364803593E-02 -2.86241585714E-03 8.28856842761E-04
|
|
1.0710000E+03 4.07803803178E-02 -1.14608618661E-02 3.35064653330E-03
|
|
3.4980000E+02 1.29452219698E-01 -3.93776231637E-02 1.14419645956E-02
|
|
1.2630000E+02 3.03891465543E-01 -1.00015695302E-01 2.98390548982E-02
|
|
4.9260000E+01 4.19916087746E-01 -1.99911940305E-01 5.99930605650E-02
|
|
2.0160000E+01 2.28850026935E-01 -1.19020282133E-01 4.00895211650E-02
|
|
5.7200000E+00 1.76666539696E-02 5.18542149786E-01 -2.11093155151E-01
|
|
2.1820000E+00 -2.93098775568E-03 6.00958881994E-01 -3.88577678529E-01
|
|
4.3270000E-01 8.35516991696E-04 3.86094380539E-02 6.40405594384E-01
|
|
1.5700000E-01 -3.61100116557E-04 -9.19716231959E-03 5.49340162882E-01
|
|
S s
|
|
1.5700000E-01 9.99990594631E-01
|
|
S s
|
|
5.0700000E-02 9.99996962691E-01
|
|
S p
|
|
3.9970000E+02 4.54742543687E-03 -1.18153393288E-03
|
|
9.4190000E+01 3.44304901628E-02 -8.71964378923E-03
|
|
2.9750000E+01 1.44655335836E-01 -3.92142629727E-02
|
|
1.0770000E+01 3.53892030949E-01 -9.32938570959E-02
|
|
4.1190000E+00 4.58193130357E-01 -1.47995483563E-01
|
|
1.6250000E+00 2.05701762340E-01 3.22775303284E-02
|
|
4.7260000E-01 1.03007809082E-02 5.56319656871E-01
|
|
1.4070000E-01 5.71232026311E-05 5.39070762942E-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_pt_sf_sc" SPHERICAL
|
|
Cl s
|
|
1.2790000E+05 2.49131954112E-04 -7.05769970966E-05 2.13088150579E-05
|
|
1.9170000E+04 1.92055701556E-03 -5.38955046462E-04 1.63531734825E-04
|
|
4.3630000E+03 9.90171098961E-03 -2.83894993803E-03 8.55764442674E-04
|
|
1.2360000E+03 3.98527296057E-02 -1.13742082066E-02 3.46768368614E-03
|
|
4.0360000E+02 1.26887074987E-01 -3.91523184290E-02 1.18385983506E-02
|
|
1.4570000E+02 2.99835309279E-01 -1.00077943015E-01 3.11768165988E-02
|
|
5.6810000E+01 4.20211540607E-01 -2.01604721678E-01 6.29388920207E-02
|
|
2.3230000E+01 2.34978655979E-01 -1.25349527803E-01 4.44834280311E-02
|
|
6.6440000E+00 1.88759017077E-02 5.15618999424E-01 -2.23430434184E-01
|
|
2.5750000E+00 -3.29278470184E-03 6.03665129355E-01 -4.03326771669E-01
|
|
5.3710000E-01 9.12307267570E-04 4.09536221671E-02 6.45608216638E-01
|
|
1.9380000E-01 -3.88111349290E-04 -8.95677991118E-03 5.54985021815E-01
|
|
Cl s
|
|
1.9380000E-01 9.99988390104E-01
|
|
Cl s
|
|
6.0800000E-02 9.99996357630E-01
|
|
Cl p
|
|
4.1760000E+02 5.35331335303E-03 -1.46121587751E-03
|
|
9.8330000E+01 4.01689240758E-02 -1.08730571661E-02
|
|
3.1040000E+01 1.65153272009E-01 -4.71398621625E-02
|
|
1.1190000E+01 3.87231730835E-01 -1.10943101152E-01
|
|
4.2490000E+00 4.55961115363E-01 -1.52721681136E-01
|
|
1.6240000E+00 1.50957568096E-01 9.02569002573E-02
|
|
5.3220000E-01 1.71807899481E-03 5.79097440269E-01
|
|
1.6200000E-01 1.75227909478E-03 4.83126853698E-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_pt_sf_sc" SPHERICAL
|
|
Ar s
|
|
1.4570000E+05 2.45519664509E-04 -7.04989434110E-05 2.19841457875E-05
|
|
2.1840000E+04 1.89006013412E-03 -5.37698059328E-04 1.68622403349E-04
|
|
4.9720000E+03 9.74266900281E-03 -2.83101372028E-03 8.81126743575E-04
|
|
1.4080000E+03 3.92251581288E-02 -1.13486891695E-02 3.57746119877E-03
|
|
4.5970000E+02 1.25150314927E-01 -3.91151473823E-02 1.22087974672E-02
|
|
1.6590000E+02 2.97049200278E-01 -1.00441776898E-01 3.23900803025E-02
|
|
6.4690000E+01 4.20218769198E-01 -2.03343433161E-01 6.55226441660E-02
|
|
2.6440000E+01 2.39184335445E-01 -1.29969450721E-01 4.81079421291E-02
|
|
7.6280000E+00 1.97246782449E-02 5.14277037945E-01 -2.34663979666E-01
|
|
2.9960000E+00 -3.54367880059E-03 6.04866003904E-01 -4.14528313888E-01
|
|
6.5040000E-01 9.54853688180E-04 4.29159950931E-02 6.50361171636E-01
|
|
2.3370000E-01 -4.01790164263E-04 -8.69985222185E-03 5.59212891327E-01
|
|
Ar s
|
|
2.3370000E-01 9.99985999889E-01
|
|
Ar s
|
|
7.0900000E-02 9.99995752569E-01
|
|
Ar p
|
|
4.5370000E+02 5.81866917643E-03 -1.63868447288E-03
|
|
1.0680000E+02 4.34527060439E-02 -1.22907906709E-02
|
|
3.3730000E+01 1.77178931593E-01 -5.22426958200E-02
|
|
1.2130000E+01 4.06715194553E-01 -1.23634352077E-01
|
|
4.5940000E+00 4.51162554284E-01 -1.50832919566E-01
|
|
1.6780000E+00 1.22084433232E-01 1.43374646010E-01
|
|
5.9090000E-01 -4.53927434336E-03 5.84018813976E-01
|
|
1.8520000E-01 1.89173781203E-03 4.37315014922E-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_pt_sf_sc" SPHERICAL
|
|
Ga s
|
|
4.8513000E+05 2.31002677638E-04 -7.34497694449E-05 2.80703158823E-05 -6.57911863415E-06
|
|
7.2719000E+04 1.75509518624E-03 -5.53634361696E-04 2.12636200710E-04 -4.98842145971E-05
|
|
1.6552000E+04 8.92892186255E-03 -2.87225098545E-03 1.09610195370E-03 -2.56820235340E-04
|
|
4.6878000E+03 3.56934020095E-02 -1.14484525768E-02 4.42114080720E-03 -1.03810549006E-03
|
|
1.5291000E+03 1.14317866939E-01 -3.94226055350E-02 1.51147338576E-02 -3.54295480012E-03
|
|
5.5181000E+02 2.77567528524E-01 -1.03396667920E-01 4.09717005848E-02 -9.65606804263E-03
|
|
2.1518000E+02 4.16405003379E-01 -2.15765926212E-01 8.62669461834E-02 -2.03243444249E-02
|
|
8.8174000E+01 2.65626777931E-01 -1.56712300425E-01 7.17628174755E-02 -1.72831008291E-02
|
|
2.7154000E+01 2.69954575903E-02 5.07963268346E-01 -3.15791202216E-01 7.92305659318E-02
|
|
1.1503000E+01 -5.96052367353E-03 6.06159375590E-01 -5.01646687910E-01 1.30851447126E-01
|
|
3.3018000E+00 1.93708324797E-03 6.28651312375E-02 6.23604628066E-01 -2.05568097066E-01
|
|
1.3314000E+00 -8.68663541828E-04 -1.10507767874E-02 6.38336141093E-01 -3.39766431721E-01
|
|
1.9316000E-01 2.09811776070E-04 2.46681339514E-03 2.40537224108E-02 6.68995134792E-01
|
|
7.0895000E-02 -9.62957600960E-05 -1.11721047251E-03 -8.06171664701E-03 4.79808577134E-01
|
|
Ga s
|
|
7.0895000E-02 9.99995752869E-01
|
|
Ga s
|
|
2.4348000E-02 9.99998541369E-01
|
|
Ga p
|
|
3.2486000E+03 1.67166712169E-03 -6.39623424403E-04 1.05828052677E-04
|
|
7.6997000E+02 1.34131723870E-02 -5.14798333266E-03 8.36871165759E-04
|
|
2.4820000E+02 6.51317140705E-02 -2.56802580915E-02 4.26971869119E-03
|
|
9.3364000E+01 2.08834049600E-01 -8.54441437074E-02 1.39279427411E-02
|
|
3.8251000E+01 4.08670730169E-01 -1.80330550270E-01 3.06722901565E-02
|
|
1.6422000E+01 3.86620325514E-01 -1.53996008391E-01 2.34271106623E-02
|
|
6.7918000E+00 9.98192838796E-02 2.42693904230E-01 -4.37787052509E-02
|
|
2.8336000E+00 -1.05203031054E-03 5.82564399235E-01 -1.29346264020E-01
|
|
1.1062000E+00 1.50251996728E-03 3.29135792450E-01 -4.52019550638E-02
|
|
2.2250000E-01 -7.46886901922E-04 1.66441298560E-02 4.58960018728E-01
|
|
6.1772000E-02 -1.36887348690E-04 -3.02606921128E-03 6.62381978449E-01
|
|
Ga p
|
|
6.1772000E-02 9.99993832360E-01
|
|
Ga p
|
|
1.5164000E-02 9.99998485935E-01
|
|
Ga d
|
|
6.5337000E+01 2.72583351534E-02
|
|
1.8497000E+01 1.50058233833E-01
|
|
6.3150000E+00 3.71559200776E-01
|
|
2.1635000E+00 4.76602671153E-01
|
|
6.6675000E-01 2.88822929668E-01
|
|
1.8840000E-01 3.10806068228E-02
|
|
Ga d
|
|
1.8840000E-01 9.99973665733E-01
|
|
Ga d
|
|
5.3700000E-02 9.99992493652E-01
|
|
end
|
|
basis "Ge_aug-cc-pvdz_pt_sf_sc" SPHERICAL
|
|
Ge s
|
|
5.2180000E+05 2.30130751438E-04 -7.35286742139E-05 2.83977254266E-05 -7.32779078757E-06
|
|
7.8214000E+04 1.74606755311E-03 -5.53546586895E-04 2.14761618714E-04 -5.54473123601E-05
|
|
1.7803000E+04 8.87155099170E-03 -2.86755324426E-03 1.10611519267E-03 -2.85386939579E-04
|
|
5.0419000E+03 3.54339166273E-02 -1.14217073809E-02 4.45468601713E-03 -1.15089171832E-03
|
|
1.6445000E+03 1.13473501059E-01 -3.93027614331E-02 1.52361120368E-02 -3.93398388930E-03
|
|
5.9343000E+02 2.75914017819E-01 -1.03193619257E-01 4.12835581274E-02 -1.07024650428E-02
|
|
2.3136000E+02 4.15955017622E-01 -2.15777421119E-01 8.73122148472E-02 -2.26816882247E-02
|
|
9.4762000E+01 2.67810945537E-01 -1.58518398481E-01 7.30292362236E-02 -1.93039574839E-02
|
|
2.9274000E+01 2.77067767204E-02 5.04480863482E-01 -3.16983783598E-01 8.75388184267E-02
|
|
1.2450000E+01 -6.21862848675E-03 6.07664521173E-01 -5.10283675500E-01 1.47935835896E-01
|
|
3.6463000E+00 2.10007459367E-03 6.59891142758E-02 6.04039134974E-01 -2.23426789978E-01
|
|
1.5025000E+00 -9.69018730296E-04 -1.18323327251E-02 6.58175833537E-01 -3.86203148433E-01
|
|
2.4503000E-01 2.47897834081E-04 2.73968541178E-03 2.75136846253E-02 6.90571398894E-01
|
|
9.1594000E-02 -1.10922421934E-04 -1.21117567314E-03 -8.54098359453E-03 4.79458771619E-01
|
|
Ge s
|
|
9.1594000E-02 9.99994512858E-01
|
|
Ge s
|
|
3.3961000E-02 9.99997965479E-01
|
|
Ge p
|
|
3.5681000E+03 1.60998101720E-03 -6.25051299237E-04 1.23811001207E-04
|
|
8.4572000E+02 1.29100939146E-02 -5.03299844953E-03 9.77416774841E-04
|
|
2.7274000E+02 6.29030689828E-02 -2.51514238572E-02 5.00840328178E-03
|
|
1.0268000E+02 2.03263780851E-01 -8.44531696699E-02 1.64471390142E-02
|
|
4.2148000E+01 4.03389975297E-01 -1.80280629073E-01 3.67888237976E-02
|
|
1.8149000E+01 3.91381980920E-01 -1.61474006711E-01 2.93334752785E-02
|
|
7.5934000E+00 1.07029929278E-01 2.27127427671E-01 -4.88987106605E-02
|
|
3.1964000E+00 -3.10382542037E-04 5.82468186309E-01 -1.58757162034E-01
|
|
1.2743000E+00 1.50013727911E-03 3.40013901884E-01 -5.42721850303E-02
|
|
2.8258000E-01 -7.99871145600E-04 1.86644761179E-02 4.98818177471E-01
|
|
8.4090000E-02 -1.64687220146E-04 -3.08848810434E-03 6.20882233398E-01
|
|
Ge p
|
|
8.4090000E-02 9.99991604046E-01
|
|
Ge p
|
|
2.3945000E-02 9.99997609190E-01
|
|
Ge d
|
|
7.4762000E+01 2.56871837288E-02
|
|
2.1302000E+01 1.44553496654E-01
|
|
7.3436000E+00 3.68023536774E-01
|
|
2.5651000E+00 4.81643873663E-01
|
|
8.1970000E-01 2.81121467233E-01
|
|
2.4700000E-01 2.61218819548E-02
|
|
Ge d
|
|
2.4700000E-01 9.99965475201E-01
|
|
Ge d
|
|
7.7100000E-02 9.99989222790E-01
|
|
end
|
|
basis "As_aug-cc-pvdz_pt_sf_sc" SPHERICAL
|
|
As s
|
|
5.5958379E+05 2.29590927076E-04 -7.37017925234E-05 2.87665161253E-05 -7.97283781365E-06
|
|
8.3879330E+04 1.73948622437E-03 -5.54132009768E-04 2.17191990610E-04 -6.02059149980E-05
|
|
1.9092668E+04 8.82588184665E-03 -2.86613540830E-03 1.11749503046E-03 -3.09741232096E-04
|
|
5.4073925E+03 3.52128951395E-02 -1.14050653172E-02 4.49301565477E-03 -1.24606749908E-03
|
|
1.7637559E+03 1.12728235105E-01 -3.92118831774E-02 1.53690527430E-02 -4.26440528116E-03
|
|
6.3645672E+02 2.74422378589E-01 -1.03037916569E-01 4.16250852077E-02 -1.15806000482E-02
|
|
2.4808843E+02 4.15476305526E-01 -2.15803888700E-01 8.83625957214E-02 -2.46909142102E-02
|
|
1.0157851E+02 2.69734037521E-01 -1.60041560132E-01 7.42370031243E-02 -2.10139014464E-02
|
|
3.1475513E+01 2.83776776050E-02 5.01288889760E-01 -3.18525644296E-01 9.44480159100E-02
|
|
1.3437282E+01 -6.46717548565E-03 6.08904699083E-01 -5.18675618151E-01 1.62997351299E-01
|
|
4.0086900E+00 2.26006529618E-03 6.89596873828E-02 5.87391530509E-01 -2.37968142476E-01
|
|
1.6849290E+00 -1.06788200672E-03 -1.25645875002E-02 6.75396530895E-01 -4.25390684425E-01
|
|
3.0001900E-01 2.83533767009E-04 2.95847080267E-03 3.07410193916E-02 7.04291547409E-01
|
|
1.1358700E-01 -1.23826372055E-04 -1.27993531067E-03 -8.88193841441E-03 4.84620444093E-01
|
|
As s
|
|
1.1358700E-01 9.99993195334E-01
|
|
As s
|
|
4.1152000E-02 9.99997534685E-01
|
|
As p
|
|
3.8863564E+03 1.56696301650E-03 -6.17268929448E-04 1.37968514308E-04
|
|
9.2120201E+02 1.25526784993E-02 -4.96922766986E-03 1.08792954869E-03
|
|
2.9719319E+02 6.12874613514E-02 -2.48564205329E-02 5.58672737499E-03
|
|
1.1197508E+02 1.99176724803E-01 -8.40227327438E-02 1.84525269800E-02
|
|
4.6034621E+01 3.99384930021E-01 -1.80933730835E-01 4.17201453209E-02
|
|
1.9874194E+01 3.94500624817E-01 -1.67263107751E-01 3.43106568443E-02
|
|
8.3860880E+00 1.12517942095E-01 2.17057287265E-01 -5.29166789722E-02
|
|
3.5587280E+00 2.52630178642E-04 5.82636565563E-01 -1.82868881191E-01
|
|
1.4472820E+00 1.50205731809E-03 3.45643772193E-01 -6.08290032936E-02
|
|
3.4777900E-01 -8.51364509155E-04 2.02426058697E-02 5.19845033316E-01
|
|
1.0769900E-01 -2.00990062579E-04 -2.92805992135E-03 6.00174623875E-01
|
|
As p
|
|
1.0769900E-01 9.99989246852E-01
|
|
As p
|
|
3.1268000E-02 9.99996878023E-01
|
|
As d
|
|
8.4424234E+01 2.44859834516E-02
|
|
2.4181589E+01 1.40362371205E-01
|
|
8.4017770E+00 3.65435230637E-01
|
|
2.9805020E+00 4.85772444972E-01
|
|
9.7900300E-01 2.74480129630E-01
|
|
3.0980000E-01 2.27355787132E-02
|
|
As d
|
|
3.0980000E-01 9.99956697891E-01
|
|
As d
|
|
1.0780000E-01 9.99984931587E-01
|
|
end
|
|
basis "Se_aug-cc-pvdz_pt_sf_sc" SPHERICAL
|
|
Se s
|
|
5.9899000E+05 2.29117382323E-04 -7.38864100627E-05 2.91385561110E-05 -8.54955843449E-06
|
|
8.9783000E+04 1.73346294167E-03 -5.54809856449E-04 2.19652778354E-04 -6.44388586199E-05
|
|
2.0435000E+04 8.78419360166E-03 -2.86556895495E-03 1.12907167895E-03 -3.31355257292E-04
|
|
5.7869000E+03 3.50145796168E-02 -1.13938021101E-02 4.53323294637E-03 -1.33032598333E-03
|
|
1.8873000E+03 1.12061815552E-01 -3.91429974254E-02 1.55077807140E-02 -4.55713927964E-03
|
|
6.8097000E+02 2.73062639721E-01 -1.02919008634E-01 4.19814324344E-02 -1.23563366179E-02
|
|
2.6539000E+02 4.14978313775E-01 -2.15836099773E-01 8.93961989802E-02 -2.64773796405E-02
|
|
1.0863000E+02 2.71457598091E-01 -1.61339574445E-01 7.53819380848E-02 -2.25357232599E-02
|
|
3.3760000E+01 2.90114575812E-02 4.98366050790E-01 -3.20298983673E-01 1.00543473701E-01
|
|
1.4465000E+01 -6.70480540594E-03 6.09923916941E-01 -5.26744073495E-01 1.76698863290E-01
|
|
4.3890000E+00 2.41563370963E-03 7.17659574739E-02 5.73118763180E-01 -2.50359448231E-01
|
|
1.8783000E+00 -1.16417048641E-03 -1.32430617976E-02 6.90470127839E-01 -4.60377314083E-01
|
|
3.5859000E-01 3.16088716479E-04 3.12659501331E-03 3.37278740714E-02 7.17764161939E-01
|
|
1.3649000E-01 -1.34495565039E-04 -1.32265058448E-03 -9.07306292878E-03 4.88889414726E-01
|
|
Se s
|
|
1.3649000E-01 9.99991823302E-01
|
|
Se s
|
|
4.8747000E-02 9.99997079690E-01
|
|
Se p
|
|
4.1356000E+03 1.58081254046E-03 -6.31901058332E-04 1.54077039838E-04
|
|
9.8034000E+02 1.26351275378E-02 -5.07475994949E-03 1.21387361173E-03
|
|
3.1635000E+02 6.16175113391E-02 -2.53682493613E-02 6.22079678113E-03
|
|
1.1925000E+02 2.00087242573E-01 -8.56890128395E-02 2.05756797748E-02
|
|
4.9068000E+01 4.00303594474E-01 -1.84368165283E-01 4.63957376452E-02
|
|
2.1212000E+01 3.93051792247E-01 -1.67702477271E-01 3.76327074830E-02
|
|
8.9462000E+00 1.11174298443E-01 2.25826677001E-01 -6.13419403406E-02
|
|
3.8236000E+00 -2.24456863383E-04 5.84807490230E-01 -2.03741616019E-01
|
|
1.5883000E+00 1.58618357776E-03 3.33341896036E-01 -5.98460110738E-02
|
|
4.0969000E-01 -9.22479707284E-04 1.94156862459E-02 5.59249302775E-01
|
|
1.2459000E-01 -2.46426679474E-04 -2.16052201553E-03 5.68636007416E-01
|
|
Se p
|
|
1.2459000E-01 9.99987560416E-01
|
|
Se p
|
|
3.5492000E-02 9.99996456277E-01
|
|
Se d
|
|
9.4472000E+01 2.34872200235E-02
|
|
2.7180000E+01 1.36820180162E-01
|
|
9.5068000E+00 3.63157263861E-01
|
|
3.4168000E+00 4.89028203541E-01
|
|
1.1479000E+00 2.69471587048E-01
|
|
3.6820000E-01 2.05011441928E-02
|
|
Se d
|
|
3.6820000E-01 9.99948535789E-01
|
|
Se d
|
|
1.2830000E-01 9.99982066161E-01
|
|
end
|
|
basis "Br_aug-cc-pvdz_pt_sf_sc" SPHERICAL
|
|
Br s
|
|
6.4010000E+05 2.28684057929E-04 -7.40759107582E-05 2.95070730423E-05 -9.06457645761E-06
|
|
9.5938000E+04 1.72780662241E-03 -5.55526757602E-04 2.22090785400E-04 -6.81963114160E-05
|
|
2.1833000E+04 8.74470471877E-03 -2.86536642644E-03 1.14049847891E-03 -3.50492079756E-04
|
|
6.1819000E+03 3.48243368753E-02 -1.13832033736E-02 4.57282249947E-03 -1.40438884179E-03
|
|
2.0157000E+03 1.11437656782E-01 -3.90841203377E-02 1.56455628911E-02 -4.81561350359E-03
|
|
7.2710000E+02 2.71817772853E-01 -1.02827405614E-01 4.23422136320E-02 -1.30398556419E-02
|
|
2.8328000E+02 4.14516824658E-01 -2.15901302353E-01 9.04126138912E-02 -2.80697832543E-02
|
|
1.1591000E+02 2.73005981315E-01 -1.62418546733E-01 7.64488720506E-02 -2.38743385247E-02
|
|
3.6124000E+01 2.95927816449E-02 4.95790331641E-01 -3.22314269041E-01 1.05924637356E-01
|
|
1.5532000E+01 -6.92415039102E-03 6.10666712009E-01 -5.34326235035E-01 1.89158775816E-01
|
|
4.7857000E+00 2.56230264851E-03 7.43990773594E-02 5.61172419568E-01 -2.61421844967E-01
|
|
2.0817000E+00 -1.25559825174E-03 -1.38832087218E-02 7.03408469488E-01 -4.90635589002E-01
|
|
4.2028000E-01 3.46130282533E-04 3.26584395424E-03 3.65130912895E-02 7.28419005832E-01
|
|
1.6069000E-01 -1.43860982588E-04 -1.35567196139E-03 -9.19811003972E-03 4.93992249318E-01
|
|
Br s
|
|
1.6069000E-01 9.99990373578E-01
|
|
Br s
|
|
5.6946000E-02 9.99996588511E-01
|
|
Br p
|
|
4.3408000E+03 1.62701791966E-03 -6.59752434478E-04 1.72199438039E-04
|
|
1.0289000E+03 1.29702605739E-02 -5.28084504575E-03 1.35392282702E-03
|
|
3.3202000E+02 6.30813112657E-02 -2.63666247568E-02 6.92234093547E-03
|
|
1.2516000E+02 2.04006824416E-01 -8.86594971664E-02 2.28346174438E-02
|
|
5.1511000E+01 4.04162780194E-01 -1.89500044200E-01 5.10902368414E-02
|
|
2.2281000E+01 3.88747881924E-01 -1.64526479475E-01 3.93766951581E-02
|
|
9.3417000E+00 1.05886201589E-01 2.46714482643E-01 -7.31795648049E-02
|
|
4.0132000E+00 -1.33003527303E-03 5.88764326670E-01 -2.24395677608E-01
|
|
1.7002000E+00 1.74749585698E-03 3.08760069106E-01 -4.82670976288E-02
|
|
4.7194000E-01 -1.01998428036E-03 1.73860724442E-02 5.84411863719E-01
|
|
1.4421000E-01 -2.80414720825E-04 -1.27296561634E-03 5.44642376687E-01
|
|
Br p
|
|
1.4421000E-01 9.99985601522E-01
|
|
Br p
|
|
4.1049000E-02 9.99995901438E-01
|
|
Br d
|
|
1.0483000E+02 2.26792146455E-02
|
|
3.0272000E+01 1.33955835582E-01
|
|
1.0649000E+01 3.61435490195E-01
|
|
3.8696000E+00 4.91701782828E-01
|
|
1.3239000E+00 2.65435432104E-01
|
|
4.0980000E-01 1.87635172108E-02
|
|
Br d
|
|
4.0980000E-01 9.99942721829E-01
|
|
Br d
|
|
1.7190000E-01 9.99975971983E-01
|
|
end
|
|
basis "Kr_aug-cc-pvdz_pt_sf_sc" SPHERICAL
|
|
Kr s
|
|
6.8135882E+05 2.28943081871E-04 -7.44833497481E-05 2.99551540988E-05 -9.55958198832E-06
|
|
1.0212648E+05 1.72687056829E-03 -5.57705113473E-04 2.25059318820E-04 -7.17722271753E-05
|
|
2.3243710E+04 8.72552711719E-03 -2.87155306436E-03 1.15410506585E-03 -3.68498712973E-04
|
|
6.5820073E+03 3.46991624116E-02 -1.13926981263E-02 4.61925637007E-03 -1.47313428029E-03
|
|
2.1464286E+03 1.10940658288E-01 -3.90690349982E-02 1.57949810748E-02 -5.05227943247E-03
|
|
7.7433782E+02 2.70691962674E-01 -1.02777643910E-01 4.27104949810E-02 -1.36559137265E-02
|
|
3.0167020E+02 4.13972137283E-01 -2.15963566647E-01 9.13909804771E-02 -2.95077537403E-02
|
|
1.2341184E+02 2.74321301302E-01 -1.63246859882E-01 7.74086773620E-02 -2.50589871784E-02
|
|
3.8567551E+01 3.01342697566E-02 4.93555562072E-01 -3.24522436091E-01 1.10784732620E-01
|
|
1.6637379E+01 -7.13220168262E-03 6.11160845826E-01 -5.41424731435E-01 2.00616491436E-01
|
|
5.1987950E+00 2.70328547251E-03 7.68280336804E-02 5.51243876284E-01 -2.71633778302E-01
|
|
2.2948140E+00 -1.34361013561E-03 -1.44710504312E-02 7.14507441415E-01 -5.17104602306E-01
|
|
4.8521100E-01 3.74404892738E-04 3.37921017224E-03 3.91148016013E-02 7.37272751024E-01
|
|
1.8627000E-01 -1.52338726797E-04 -1.38058895524E-03 -9.27673695592E-03 4.99258862188E-01
|
|
Kr s
|
|
1.8627000E-01 9.99988841192E-01
|
|
Kr s
|
|
6.5145000E-02 9.99996097334E-01
|
|
Kr p
|
|
4.4742699E+03 1.72089320785E-03 -7.07948567277E-04 1.93937273705E-04
|
|
1.0605790E+03 1.36703259955E-02 -5.63931764100E-03 1.52049559710E-03
|
|
3.4220812E+02 6.61329479057E-02 -2.80822879686E-02 7.73990950982E-03
|
|
1.2899842E+02 2.11832275651E-01 -9.34294524825E-02 2.53294312958E-02
|
|
5.3087222E+01 4.11365244122E-01 -1.96792297355E-01 5.57399357127E-02
|
|
2.2959425E+01 3.80199146470E-01 -1.55864434713E-01 3.87640139994E-02
|
|
9.5073000E+00 9.60077682163E-02 2.84331407549E-01 -9.08751078821E-02
|
|
4.0830550E+00 -2.87473596856E-03 5.95449962001E-01 -2.44235433660E-01
|
|
1.7504460E+00 1.94240633908E-03 2.66805253895E-01 -2.05462646359E-02
|
|
5.2919000E-01 -1.12536764142E-03 1.23823811282E-02 6.03743751688E-01
|
|
1.6436900E-01 -2.95698751112E-04 -8.87810250231E-04 5.19533978202E-01
|
|
Kr p
|
|
1.6436900E-01 9.99983588827E-01
|
|
Kr p
|
|
4.6606000E-02 9.99995346600E-01
|
|
Kr d
|
|
1.1552532E+02 2.20054547771E-02
|
|
3.3465246E+01 1.31616607143E-01
|
|
1.1830459E+01 3.60028680422E-01
|
|
4.3397710E+00 4.94320688625E-01
|
|
1.5075240E+00 2.60548161539E-01
|
|
5.0300000E-01 1.73440168346E-02
|
|
Kr d
|
|
5.0300000E-01 9.99929696746E-01
|
|
Kr d
|
|
2.1550000E-01 9.99969877933E-01
|
|
end
|