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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_lc" SPHERICAL
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H s
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1.3010000E+01 1.96890509879E-02
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1.9620000E+00 1.37985789599E-01
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4.4460000E-01 4.78150707849E-01
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1.2200000E-01 5.01221959051E-01
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H s
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1.2200000E-01 9.99997563783E-01
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H s
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2.9740000E-02 9.99999406116E-01
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H p
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7.2700000E-01 9.99975807132E-01
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H p
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1.4100000E-01 9.99995307345E-01
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end
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basis "He_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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He s
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3.8360000E+01 2.38241325050E-02
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5.7700000E+00 1.54915124616E-01
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1.2400000E+00 4.69986807420E-01
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2.9760000E-01 5.12984307218E-01
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He s
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2.9760000E-01 9.99994057342E-01
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He s
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7.2550000E-02 9.99998551242E-01
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He p
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1.2750000E+00 9.99957575222E-01
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He p
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2.4730000E-01 9.99991769709E-01
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end
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basis "B_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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B s
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4.5700000E+03 7.08616620045E-04 -1.41987220972E-04
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6.8590000E+02 5.39029417655E-03 -1.10560067460E-03
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1.5650000E+02 2.72234919561E-02 -5.46480527432E-03
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4.4470000E+01 1.01522273586E-01 -2.19618548951E-02
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1.4480000E+01 2.72153077262E-01 -5.97927367350E-02
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5.1310000E+00 4.48265869201E-01 -1.38800012690E-01
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1.8980000E+00 2.89864517389E-01 -1.31206908569E-01
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3.3290000E-01 1.43007782587E-02 5.39970232748E-01
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1.0430000E-01 -3.48002265732E-03 5.80274696276E-01
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B s
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1.0430000E-01 9.99997917230E-01
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B s
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3.1050000E-02 9.99999379957E-01
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B p
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6.0010000E+00 3.54971666150E-02
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1.2410000E+00 1.98047841843E-01
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3.3640000E-01 5.05133474147E-01
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9.5380000E-02 4.79607668372E-01
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B p
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9.5380000E-02 9.99996825609E-01
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B p
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2.3780000E-02 9.99999208555E-01
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B d
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3.4300000E-01 9.99984019340E-01
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B d
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9.0400000E-02 9.99995787915E-01
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end
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basis "C_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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C s
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6.6650000E+03 7.10614913804E-04 -1.50497286320E-04
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1.0000000E+03 5.38300918264E-03 -1.16966322511E-03
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2.2800000E+02 2.72077177586E-02 -5.76946673864E-03
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6.4710000E+01 1.01933428275E-01 -2.34388905475E-02
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2.1060000E+01 2.74890543334E-01 -6.41417215100E-02
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7.4950000E+00 4.48410554623E-01 -1.50518809207E-01
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2.7970000E+00 2.84656526967E-01 -1.26950452946E-01
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5.2150000E-01 1.51011828379E-02 5.48334461189E-01
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1.5960000E-01 -3.16480468039E-03 5.76861673886E-01
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C s
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1.5960000E-01 9.99996812962E-01
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C s
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4.6900000E-02 9.99999063446E-01
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C p
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9.4390000E+00 3.79076584384E-02
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2.0020000E+00 2.08599634739E-01
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5.4560000E-01 4.96998201723E-01
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1.5170000E-01 4.82537387364E-01
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C p
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1.5170000E-01 9.99994951245E-01
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C p
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4.0410000E-02 9.99998655080E-01
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C d
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5.5000000E-01 9.99974376394E-01
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C d
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1.5100000E-01 9.99992964436E-01
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end
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basis "N_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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N s
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9.0460000E+03 7.25128822861E-04 -1.59162458564E-04
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1.3570000E+03 5.46387311447E-03 -1.23188749785E-03
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3.0930000E+02 2.75877205676E-02 -6.06267612838E-03
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8.7730000E+01 1.03510354413E-01 -2.47622256156E-02
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2.8560000E+01 2.78935038910E-01 -6.78083989965E-02
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1.0210000E+01 4.48356598576E-01 -1.59128073403E-01
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3.8380000E+00 2.77636184685E-01 -1.21378936219E-01
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7.4660000E-01 1.52503390325E-02 5.56066917040E-01
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2.2480000E-01 -2.81637228344E-03 5.72110331703E-01
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N s
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2.2480000E-01 9.99995511021E-01
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N s
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6.1240000E-02 9.99998777091E-01
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N p
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1.3550000E+01 3.96572634495E-02
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2.9170000E+00 2.16048649058E-01
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7.9730000E-01 4.92444335001E-01
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2.1850000E-01 4.83341777080E-01
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N p
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2.1850000E-01 9.99992728152E-01
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N p
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5.6110000E-02 9.99998132560E-01
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N d
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8.1700000E-01 9.99961939901E-01
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N d
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2.3000000E-01 9.99989283795E-01
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end
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basis "O_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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O s
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1.1720000E+04 7.44020433553E-04 -1.67716159721E-04
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1.7590000E+03 5.56868861663E-03 -1.28952104094E-03
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4.0080000E+02 2.80763344842E-02 -6.33915161054E-03
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1.1370000E+02 1.05191732204E-01 -2.58933295000E-02
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3.7030000E+01 2.83329832360E-01 -7.11470898215E-02
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1.3270000E+01 4.48337996671E-01 -1.65833452221E-01
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5.0250000E+00 2.70267030911E-01 -1.16110440741E-01
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1.0130000E+00 1.53634994933E-02 5.60080844909E-01
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3.0230000E-01 -2.56497963714E-03 5.69945812251E-01
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O s
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3.0230000E-01 9.99993963493E-01
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O s
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7.8960000E-02 9.99998423241E-01
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O p
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1.7700000E+01 4.30553442308E-02
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3.8540000E+00 2.28715153844E-01
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1.0460000E+00 5.04977596323E-01
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2.7530000E-01 4.64951526635E-01
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O p
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2.7530000E-01 9.99990837899E-01
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O p
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6.8560000E-02 9.99997718208E-01
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O d
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1.1850000E+00 9.99944801756E-01
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O d
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3.3200000E-01 9.99984531795E-01
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end
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basis "F_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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F s
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1.4710000E+04 7.64007733662E-04 -1.75652822000E-04
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2.2070000E+03 5.67909815785E-03 -1.34119986880E-03
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5.0280000E+02 2.85736910856E-02 -6.58261103031E-03
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1.4260000E+02 1.06943775091E-01 -2.68884808837E-02
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4.6470000E+01 2.87148260119E-01 -7.39092033510E-02
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1.6700000E+01 4.48100839602E-01 -1.71021640330E-01
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6.3560000E+00 2.63929624859E-01 -1.11164274938E-01
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1.3160000E+00 1.52592366948E-02 5.64366082256E-01
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3.8970000E-01 -2.31847790532E-03 5.66917318940E-01
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F s
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3.8970000E-01 9.99992218312E-01
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F s
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9.8630000E-02 9.99998030453E-01
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F p
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2.2670000E+01 4.50190675111E-02
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4.9770000E+00 2.35800525844E-01
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1.3470000E+00 5.08365283781E-01
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3.4710000E-01 4.58133563281E-01
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F p
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3.4710000E-01 9.99988448517E-01
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F p
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8.5020000E-02 9.99997170400E-01
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F d
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1.6400000E+00 9.99923616397E-01
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F d
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4.6400000E-01 9.99978382518E-01
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end
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basis "Ne_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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Ne s
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1.7880000E+04 7.91628065647E-04 -1.84811436540E-04
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2.6830000E+03 5.83508217109E-03 -1.39926744070E-03
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6.1150000E+02 2.92670537769E-02 -6.84909551831E-03
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1.7350000E+02 1.09164125139E-01 -2.79168176496E-02
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5.6640000E+01 2.91313128116E-01 -7.64922749176E-02
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2.0420000E+01 4.47629678040E-01 -1.75521354297E-01
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7.8100000E+00 2.57012656608E-01 -1.05554074574E-01
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1.6530000E+00 1.49750254059E-02 5.68954825082E-01
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4.8690000E-01 -2.08491197276E-03 5.62894603749E-01
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Ne s
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4.8690000E-01 9.99990277487E-01
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Ne s
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1.2300000E-01 9.99997543814E-01
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Ne p
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2.8390000E+01 4.62752429982E-02
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6.2700000E+00 2.40302379899E-01
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1.6950000E+00 5.08560017400E-01
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4.3170000E-01 4.55643456912E-01
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Ne p
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4.3170000E-01 9.99985633252E-01
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Ne p
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1.0640000E-01 9.99996458853E-01
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Ne d
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2.2020000E+00 9.99897455801E-01
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Ne d
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6.3100000E-01 9.99970603345E-01
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end
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basis "Al_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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Al s
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6.4150000E+04 3.42239532069E-04 -8.98314769908E-05 2.07435444040E-05
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9.6170000E+03 2.40345236491E-03 -6.24966889665E-04 1.44197322627E-04
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2.1890000E+03 1.20393903617E-02 -3.20311143201E-03 7.40441597742E-04
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6.2050000E+02 4.75138622467E-02 -1.25849073826E-02 2.90754618794E-03
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2.0270000E+02 1.47340730413E-01 -4.25101053586E-02 9.88751102222E-03
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7.3150000E+01 3.30568418573E-01 -1.03878315350E-01 2.43195013863E-02
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2.8550000E+01 4.14359264803E-01 -1.96402611650E-01 4.74681021851E-02
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1.1770000E+01 1.87889037437E-01 -8.01631904677E-02 1.97230617115E-02
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3.3000000E+00 1.14794210575E-02 5.44074382966E-01 -1.60334414235E-01
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1.1730000E+00 -1.26997404072E-03 5.74934982811E-01 -3.09550759574E-01
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1.7520000E-01 4.21765955444E-04 2.82453717817E-02 6.24060653627E-01
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6.4730000E-02 -1.97359756091E-04 -9.33756596489E-03 5.16923359301E-01
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Al s
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6.4730000E-02 9.99998707399E-01
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Al s
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2.3100000E-02 9.99999538711E-01
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Al p
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2.5880000E+02 4.19522821104E-03 -7.70561154366E-04
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6.0890000E+01 3.09505877809E-02 -5.50338537695E-03
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1.9140000E+01 1.29556565655E-01 -2.45966878939E-02
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6.8810000E+00 3.20938531749E-01 -5.81756250840E-02
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2.5740000E+00 4.53468039719E-01 -9.82324711532E-02
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9.5720000E-01 2.74782152369E-01 -2.57995690145E-02
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2.0990000E-01 1.91079024615E-02 4.63378711970E-01
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5.9860000E-02 -3.13441963712E-03 6.49391004561E-01
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Al p
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5.9860000E-02 9.99998007755E-01
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Al p
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1.5300000E-02 9.99999490785E-01
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Al d
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1.8900000E-01 9.99991193983E-01
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Al d
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5.3500000E-02 9.99997507205E-01
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end
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basis "Si_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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Si s
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7.8860000E+04 3.28369719651E-04 -8.83202495415E-05 2.26362643082E-05
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1.1820000E+04 2.26732052445E-03 -6.04281029714E-04 1.55075403008E-04
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2.6920000E+03 1.12895962087E-02 -3.07706082344E-03 7.88631600214E-04
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7.6340000E+02 4.45497250528E-02 -1.20816659792E-02 3.10874909144E-03
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2.4960000E+02 1.38862111844E-01 -4.09103097852E-02 1.05356457096E-02
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9.0280000E+01 3.17078971434E-01 -1.01223513117E-01 2.64750611020E-02
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3.5290000E+01 4.16946915229E-01 -1.96745622276E-01 5.24551150194E-02
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1.4510000E+01 2.08495909619E-01 -9.90644760375E-02 2.83141501061E-02
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4.0530000E+00 1.43333220366E-02 5.31035546701E-01 -1.80494857196E-01
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1.4820000E+00 -2.01044889302E-03 5.88625329633E-01 -3.44370365011E-01
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2.5170000E-01 6.17143594355E-04 3.25073426871E-02 6.30121992323E-01
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9.2430000E-02 -2.79647357394E-04 -9.50232945822E-03 5.30741336545E-01
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Si s
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9.2430000E-02 9.99998154260E-01
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Si s
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9.2430000E-02 9.99998154260E-01
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Si p
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3.1590000E+02 4.07541181931E-03 -8.86999413278E-04
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7.4420000E+01 3.02046254619E-02 -6.32590625342E-03
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2.3480000E+01 1.27720926897E-01 -2.88519566152E-02
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8.4880000E+00 3.21115556899E-01 -6.88070151409E-02
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3.2170000E+00 4.54998171896E-01 -1.19707570948E-01
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1.2290000E+00 2.68130555236E-01 -1.65023338369E-02
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2.9640000E-01 1.89186882218E-02 4.97352853951E-01
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8.7680000E-02 -2.49871859592E-03 6.11467608974E-01
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Si p
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8.7680000E-02 9.99997081872E-01
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Si p
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2.5000000E-02 9.99999167951E-01
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Si d
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2.7500000E-01 9.99987187294E-01
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Si d
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8.2300000E-02 9.99996165317E-01
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end
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basis "P_aug-cc-pvdz_fi_sf_lc" SPHERICAL
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P s
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9.4840000E+04 3.19944351776E-04 -8.78582115761E-05 2.41678782959E-05
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1.4220000E+04 2.17111114823E-03 -5.91010145828E-04 1.63026167985E-04
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3.2360000E+03 1.07654143083E-02 -2.99498752218E-03 8.23191461518E-04
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9.1710000E+02 4.24646986314E-02 -1.17554902247E-02 3.25446301642E-03
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2.9950000E+02 1.33374513532E-01 -4.00103292990E-02 1.10400971512E-02
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1.0810000E+02 3.09240327233E-01 -1.00375350799E-01 2.83097088911E-02
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4.2180000E+01 4.18844468039E-01 -1.98303751652E-01 5.65453671085E-02
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1.7280000E+01 2.20816417528E-01 -1.11009460054E-01 3.49062424198E-02
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4.8580000E+00 1.61894631277E-02 5.23297901704E-01 -1.96980529530E-01
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1.8180000E+00 -2.50572275850E-03 5.96390195130E-01 -3.69164289879E-01
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3.3720000E-01 7.38448893175E-04 3.58788842326E-02 6.34630224430E-01
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1.2320000E-01 -3.26624183475E-04 -9.43398424317E-03 5.41771861958E-01
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P s
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1.2320000E-01 9.99997539820E-01
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P s
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4.1700000E-02 9.99999167286E-01
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P p
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3.7050000E+02 4.12563625611E-03 -9.99651287459E-04
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8.7330000E+01 3.06355694905E-02 -7.14760411039E-03
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2.7590000E+01 1.30166180857E-01 -3.28301703065E-02
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1.0000000E+01 3.27795317246E-01 -7.86901096858E-02
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3.8250000E+00 4.56389766886E-01 -1.35992785261E-01
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1.4940000E+00 2.52501450398E-01 -2.56441916386E-03
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3.9210000E-01 1.72506713947E-02 5.15929082241E-01
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1.1860000E-01 -1.57701870250E-03 5.87732877138E-01
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P p
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1.1860000E-01 9.99996052828E-01
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P p
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3.4300000E-02 9.99998858431E-01
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P d
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3.7300000E-01 9.99982621748E-01
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P d
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1.1300000E-01 9.99994734924E-01
|
|
end
|
|
basis "S_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
S s
|
|
1.1080000E+05 3.19804978988E-04 -8.94029256265E-05 2.59325432926E-05
|
|
1.6610000E+04 2.13195657835E-03 -5.91109096557E-04 1.72103354691E-04
|
|
3.7810000E+03 1.05100248324E-02 -2.97629590209E-03 8.62161892703E-04
|
|
1.0710000E+03 4.14027011356E-02 -1.16721999254E-02 3.41311437459E-03
|
|
3.4980000E+02 1.30186267504E-01 -3.97048698185E-02 1.15403064929E-02
|
|
1.2630000E+02 3.04189883584E-01 -1.00363574891E-01 2.99483173086E-02
|
|
4.9260000E+01 4.19431063109E-01 -2.00127104702E-01 6.00691320909E-02
|
|
2.0160000E+01 2.28373696683E-01 -1.18920043608E-01 4.00564373648E-02
|
|
5.7200000E+00 1.76339165473E-02 5.18639207602E-01 -2.11178690539E-01
|
|
2.1820000E+00 -2.92734307750E-03 6.00831366077E-01 -3.88570090849E-01
|
|
4.3270000E-01 8.36175871230E-04 3.86150735640E-02 6.40411933289E-01
|
|
1.5700000E-01 -3.62221524274E-04 -9.20538618428E-03 5.49329513825E-01
|
|
S s
|
|
1.5700000E-01 9.99996864880E-01
|
|
S s
|
|
5.0700000E-02 9.99998987564E-01
|
|
S p
|
|
3.9970000E+02 4.69402566131E-03 -1.21921993806E-03
|
|
9.4190000E+01 3.46552642932E-02 -8.77869839066E-03
|
|
2.9750000E+01 1.45001826714E-01 -3.93101831109E-02
|
|
1.0770000E+01 3.54132491661E-01 -9.33656889468E-02
|
|
4.1190000E+00 4.58343355082E-01 -1.48045692113E-01
|
|
1.6250000E+00 2.05790003588E-01 3.22717538564E-02
|
|
4.7260000E-01 1.04264653351E-02 5.56310643961E-01
|
|
1.4070000E-01 1.55599096180E-04 5.39057390789E-01
|
|
S p
|
|
1.4070000E-01 9.99995317329E-01
|
|
S p
|
|
3.9900000E-02 9.99998672054E-01
|
|
S d
|
|
4.7900000E-01 9.99977683762E-01
|
|
S d
|
|
1.5200000E-01 9.99992917845E-01
|
|
end
|
|
basis "Cl_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
Cl s
|
|
1.2790000E+05 3.21603721084E-04 -9.13184367522E-05 2.75879078443E-05
|
|
1.9170000E+04 2.10683976462E-03 -5.93566939809E-04 1.80123689504E-04
|
|
4.3630000E+03 1.03192310314E-02 -2.96816253663E-03 8.95135588412E-04
|
|
1.2360000E+03 4.05510236427E-02 -1.16147180402E-02 3.54179986593E-03
|
|
4.0360000E+02 1.27719399037E-01 -3.95272631243E-02 1.19560721095E-02
|
|
1.4570000E+02 3.00189616778E-01 -1.00481313569E-01 3.13091242341E-02
|
|
5.6810000E+01 4.19674553272E-01 -2.01859766960E-01 6.30330146451E-02
|
|
2.3230000E+01 2.34425950825E-01 -1.25235346351E-01 4.44444695936E-02
|
|
6.6440000E+00 1.88354473079E-02 5.15737985992E-01 -2.23539817414E-01
|
|
2.5750000E+00 -3.28778982777E-03 6.03511716721E-01 -4.03315438731E-01
|
|
5.3710000E-01 9.12883197055E-04 4.09604829238E-02 6.45615307505E-01
|
|
1.9380000E-01 -3.89311261696E-04 -8.96681388730E-03 5.54972252690E-01
|
|
Cl s
|
|
1.9380000E-01 9.99996130040E-01
|
|
Cl s
|
|
6.0800000E-02 9.99998785877E-01
|
|
Cl p
|
|
4.1760000E+02 5.53459855247E-03 -1.51051977237E-03
|
|
9.8330000E+01 4.04436532672E-02 -1.09499270976E-02
|
|
3.1040000E+01 1.65565752855E-01 -4.72616120754E-02
|
|
1.1190000E+01 3.87498989203E-01 -1.11030567660E-01
|
|
4.2490000E+00 4.56125226826E-01 -1.52777060927E-01
|
|
1.6240000E+00 1.51055941043E-01 9.02562081694E-02
|
|
5.3220000E-01 1.85173262439E-03 5.79085376530E-01
|
|
1.6200000E-01 1.87180219837E-03 4.83111300292E-01
|
|
Cl p
|
|
1.6200000E-01 9.99994608459E-01
|
|
Cl p
|
|
4.6600000E-02 9.99998449067E-01
|
|
Cl d
|
|
6.0000000E-01 9.99972047333E-01
|
|
Cl d
|
|
1.9600000E-01 9.99990867850E-01
|
|
end
|
|
basis "Ar_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
Ar s
|
|
1.4570000E+05 3.26194399865E-04 -9.39031380841E-05 2.93037422065E-05
|
|
2.1840000E+04 2.09735391019E-03 -5.99299567333E-04 1.87961771109E-04
|
|
4.9720000E+03 1.02076871550E-02 -2.97686716464E-03 9.27045751653E-04
|
|
1.4080000E+03 4.00053218562E-02 -1.16208807052E-02 3.66417851292E-03
|
|
4.5970000E+02 1.26086582553E-01 -3.95414733263E-02 1.23469031309E-02
|
|
1.6590000E+02 2.97460524586E-01 -1.00904701341E-01 3.25473087958E-02
|
|
6.4690000E+01 4.19624428949E-01 -2.03640267748E-01 6.56361049489E-02
|
|
2.6440000E+01 2.38552828736E-01 -1.29839846628E-01 4.80624691613E-02
|
|
7.6280000E+00 1.96761586121E-02 5.14419257429E-01 -2.34799774672E-01
|
|
2.9960000E+00 -3.53718773913E-03 6.04684615603E-01 -4.14512400460E-01
|
|
6.5040000E-01 9.55253487916E-04 4.29242031822E-02 6.50368835866E-01
|
|
2.3370000E-01 -4.02994175117E-04 -8.71183817341E-03 5.59197988072E-01
|
|
Ar s
|
|
2.3370000E-01 9.99995333304E-01
|
|
Ar s
|
|
7.0900000E-02 9.99998584190E-01
|
|
Ar p
|
|
4.5370000E+02 6.03302315944E-03 -1.69914473029E-03
|
|
1.0680000E+02 4.37764720368E-02 -1.23852097113E-02
|
|
3.3730000E+01 1.77659596748E-01 -5.23906950332E-02
|
|
1.2130000E+01 4.07015461381E-01 -1.23739238165E-01
|
|
4.5940000E+00 4.51344948461E-01 -1.50893006138E-01
|
|
1.6780000E+00 1.22201005351E-01 1.43377581094E-01
|
|
5.9090000E-01 -4.39795340368E-03 5.84003528236E-01
|
|
1.8520000E-01 2.03284895868E-03 4.37297710347E-01
|
|
Ar p
|
|
1.8520000E-01 9.99993836364E-01
|
|
Ar p
|
|
5.3300000E-02 9.99998226081E-01
|
|
Ar d
|
|
7.3800000E-01 9.99965619435E-01
|
|
Ar d
|
|
2.4000000E-01 9.99988817902E-01
|
|
end
|
|
basis "Ga_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
Ga s
|
|
4.8513000E+05 4.67539299413E-04 -1.49466993034E-04 5.72104696857E-05 -1.34122609322E-05
|
|
7.2719000E+04 2.35690198044E-03 -7.51829070769E-04 2.88941556999E-04 -6.77887066639E-05
|
|
1.6552000E+04 1.02743306069E-02 -3.33959193320E-03 1.27680407891E-03 -2.99239626018E-04
|
|
4.6878000E+03 3.79723440636E-02 -1.23267488372E-02 4.76540878932E-03 -1.11907906150E-03
|
|
1.5291000E+03 1.17164295998E-01 -4.08353950655E-02 1.56806387327E-02 -3.67638675425E-03
|
|
5.5181000E+02 2.79058968649E-01 -1.05015626442E-01 4.16548657212E-02 -9.81830767909E-03
|
|
2.1518000E+02 4.14829843068E-01 -2.16908925104E-01 8.68191084793E-02 -2.04572959681E-02
|
|
8.8174000E+01 2.63490955583E-01 -1.56268739192E-01 7.15661682560E-02 -1.72364998031E-02
|
|
2.7154000E+01 2.67651076222E-02 5.08573370104E-01 -3.16548379903E-01 7.94323026450E-02
|
|
1.1503000E+01 -5.91745858516E-03 6.05400236168E-01 -5.01492574852E-01 1.30816057613E-01
|
|
3.3018000E+00 1.93012145167E-03 6.29141977310E-02 6.23634493590E-01 -2.05613032415E-01
|
|
1.3314000E+00 -8.68988847780E-04 -1.11210991213E-02 6.38267229457E-01 -3.39766040720E-01
|
|
1.9316000E-01 2.13067588537E-04 2.51404311848E-03 2.40446406572E-02 6.68991391659E-01
|
|
7.0895000E-02 -9.96098334912E-05 -1.15588793825E-03 -8.05569419215E-03 4.79811223224E-01
|
|
Ga s
|
|
7.0895000E-02 9.99998584290E-01
|
|
Ga s
|
|
2.4348000E-02 9.99999513790E-01
|
|
Ga p
|
|
3.2486000E+03 2.07108678474E-03 -7.92522377023E-04 1.30929661558E-04
|
|
7.6997000E+02 1.41040878043E-02 -5.41841764040E-03 8.81283715760E-04
|
|
2.4820000E+02 6.64557469298E-02 -2.62206233820E-02 4.35909063935E-03
|
|
9.3364000E+01 2.10210015874E-01 -8.60634244551E-02 1.40308379696E-02
|
|
3.8251000E+01 4.09755493809E-01 -1.80875088492E-01 3.07646830726E-02
|
|
1.6422000E+01 3.86950302222E-01 -1.54102830502E-01 2.34418772995E-02
|
|
6.7918000E+00 1.00353223058E-01 2.42701668059E-01 -4.37879545460E-02
|
|
2.8336000E+00 -7.05537000586E-04 5.82534206990E-01 -1.29351410010E-01
|
|
1.1062000E+00 2.02377455368E-03 3.29054518189E-01 -4.51864385070E-02
|
|
2.2250000E-01 -3.11139025856E-04 1.66068747965E-02 4.58979092415E-01
|
|
6.1772000E-02 1.12528193188E-04 -3.04939034290E-03 6.62386487035E-01
|
|
Ga p
|
|
6.1772000E-02 9.99997944121E-01
|
|
Ga p
|
|
1.5164000E-02 9.99999495312E-01
|
|
Ga d
|
|
6.5337000E+01 2.74798403699E-02
|
|
1.8497000E+01 1.50324001634E-01
|
|
6.3150000E+00 3.71784121575E-01
|
|
2.1635000E+00 4.76682200908E-01
|
|
6.6675000E-01 2.88863148782E-01
|
|
1.8840000E-01 3.10917638976E-02
|
|
Ga d
|
|
1.8840000E-01 9.99991221937E-01
|
|
Ga d
|
|
5.3700000E-02 9.99997497886E-01
|
|
end
|
|
basis "Ge_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
Ge s
|
|
5.2180000E+05 4.82136349190E-04 -1.54912451983E-04 5.99215982380E-05 -1.54653138572E-05
|
|
7.8214000E+04 2.38657793000E-03 -7.65513781380E-04 2.97217369142E-04 -7.67443626736E-05
|
|
1.7803000E+04 1.03026086023E-02 -3.36697736148E-03 1.30126645221E-03 -3.35823118621E-04
|
|
5.0419000E+03 3.78587649938E-02 -1.23602855221E-02 4.82642729914E-03 -1.24714239964E-03
|
|
1.6445000E+03 1.16509445340E-01 -4.08139441918E-02 1.58480091953E-02 -4.09287416941E-03
|
|
5.9343000E+02 2.77524446551E-01 -1.04930726198E-01 4.20242667397E-02 -1.08961518249E-02
|
|
2.3136000E+02 4.14296150138E-01 -2.17011332602E-01 8.79151282647E-02 -2.28417989010E-02
|
|
9.4762000E+01 2.65514947524E-01 -1.58047280883E-01 7.28178837094E-02 -1.92486441490E-02
|
|
2.9274000E+01 2.74529351908E-02 5.05145085832E-01 -3.17812153524E-01 8.77826924226E-02
|
|
1.2450000E+01 -6.17014370863E-03 6.06843106515E-01 -5.10116414073E-01 1.47894563631E-01
|
|
3.6463000E+00 2.09147790394E-03 6.60446616420E-02 6.04075986099E-01 -2.23484665674E-01
|
|
1.5025000E+00 -9.68901971320E-04 -1.19133234850E-02 6.58099315235E-01 -3.86203652498E-01
|
|
2.4503000E-01 2.51492154045E-04 2.79536974151E-03 2.75006853999E-02 6.90568635758E-01
|
|
9.1594000E-02 -1.14602178167E-04 -1.25566439824E-03 -8.53248657715E-03 4.79459732427E-01
|
|
Ge s
|
|
9.1594000E-02 9.99998170954E-01
|
|
Ge s
|
|
3.3961000E-02 9.99999321826E-01
|
|
Ge p
|
|
3.5681000E+03 2.02985941321E-03 -7.88199518350E-04 1.55846259454E-04
|
|
8.4572000E+02 1.36379116683E-02 -5.32214135681E-03 1.03420652711E-03
|
|
2.7274000E+02 6.43068119867E-02 -2.57324818607E-02 5.12340096268E-03
|
|
1.0268000E+02 2.04741938967E-01 -8.51277339480E-02 1.65812685105E-02
|
|
4.2148000E+01 4.04572934001E-01 -1.80882519604E-01 3.69112335773E-02
|
|
1.8149000E+01 3.91740243495E-01 -1.61599322070E-01 2.93543843102E-02
|
|
7.5934000E+00 1.07593556047E-01 2.27139036770E-01 -4.89119541677E-02
|
|
3.1964000E+00 6.28286603180E-05 5.82439945199E-01 -1.58766473013E-01
|
|
1.2743000E+00 2.05071023838E-03 3.39923700712E-01 -5.42510538840E-02
|
|
2.8258000E-01 -3.54750840491E-04 1.86269332661E-02 4.98841751070E-01
|
|
8.4090000E-02 1.26809322969E-04 -3.11567547322E-03 6.20889737583E-01
|
|
Ge p
|
|
8.4090000E-02 9.99997201351E-01
|
|
Ge p
|
|
2.3945000E-02 9.99999203064E-01
|
|
Ge d
|
|
7.4762000E+01 2.59260412233E-02
|
|
2.1302000E+01 1.44851747374E-01
|
|
7.3436000E+00 3.68283407719E-01
|
|
2.5651000E+00 4.81737448906E-01
|
|
8.1970000E-01 2.81167257948E-01
|
|
2.4700000E-01 2.61361913543E-02
|
|
Ge d
|
|
2.4700000E-01 9.99988491778E-01
|
|
Ge d
|
|
7.7100000E-02 9.99996407601E-01
|
|
end
|
|
basis "As_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
As s
|
|
5.5958379E+05 4.97836107414E-04 -1.60739188874E-04 6.28347766915E-05 -1.74176991081E-05
|
|
8.3879330E+04 2.42040975219E-03 -7.80536278735E-04 3.06184535376E-04 -8.48898123697E-05
|
|
1.9092668E+04 1.03461279560E-02 -3.39910838876E-03 1.32796860175E-03 -3.68167119498E-04
|
|
5.4073925E+03 3.77887962765E-02 -1.24063593304E-02 4.89377145431E-03 -1.35750411687E-03
|
|
1.7637559E+03 1.15959869950E-01 -4.08252081921E-02 1.60294326342E-02 -4.44864230808E-03
|
|
6.3645672E+02 2.76155012881E-01 -1.04897368279E-01 4.24263864580E-02 -1.18056777362E-02
|
|
2.4808843E+02 4.13730934416E-01 -2.17131580455E-01 8.90188067732E-02 -2.48784037539E-02
|
|
1.0157851E+02 2.67272758543E-01 -1.59541471250E-01 7.40099353644E-02 -2.09498719755E-02
|
|
3.1475513E+01 2.80992324251E-02 5.02009640414E-01 -3.19429892400E-01 9.47349186230E-02
|
|
1.3437282E+01 -6.41296120077E-03 6.08018244284E-01 -5.18494069860E-01 1.62950406954E-01
|
|
4.0086900E+00 2.24969508291E-03 6.90221074647E-02 5.87436559366E-01 -2.38040548018E-01
|
|
1.6849290E+00 -1.06726784275E-03 -1.26570067946E-02 6.75311301304E-01 -4.25391817893E-01
|
|
3.0001900E-01 2.87436141983E-04 3.02263483942E-03 3.07237216366E-02 7.04290179685E-01
|
|
1.1358700E-01 -1.27850479362E-04 -1.33006220859E-03 -8.87085700126E-03 4.84619295406E-01
|
|
As s
|
|
1.1358700E-01 9.99997731780E-01
|
|
As s
|
|
4.1152000E-02 9.99999178229E-01
|
|
As p
|
|
3.8863564E+03 2.00953759279E-03 -7.91797928174E-04 1.76622219693E-04
|
|
9.2120201E+02 1.33209419413E-02 -5.27898714070E-03 1.15655407829E-03
|
|
2.9719319E+02 6.27764713505E-02 -2.54816755801E-02 5.72635979550E-03
|
|
1.1197508E+02 2.00760249099E-01 -8.47557925192E-02 1.86170647895E-02
|
|
4.6034621E+01 4.00666683840E-01 -1.81595232049E-01 4.18721727302E-02
|
|
1.9874194E+01 3.94887359262E-01 -1.67405889019E-01 3.43376800391E-02
|
|
8.3860880E+00 1.13114236789E-01 2.17072981716E-01 -5.29344296887E-02
|
|
3.5587280E+00 6.51068289975E-04 5.82610212933E-01 -1.82883124157E-01
|
|
1.4472820E+00 2.08297066818E-03 3.45544168134E-01 -6.08020256566E-02
|
|
3.4777900E-01 -3.95480452831E-04 2.02048027333E-02 5.19872845571E-01
|
|
1.0769900E-01 1.36477224313E-04 -2.95942370874E-03 6.00185523148E-01
|
|
As p
|
|
1.0769900E-01 9.99996415622E-01
|
|
As p
|
|
3.1268000E-02 9.99998959341E-01
|
|
As d
|
|
8.4424234E+01 2.47430909393E-02
|
|
2.4181589E+01 1.40694242935E-01
|
|
8.4017770E+00 3.65731384493E-01
|
|
2.9805020E+00 4.85880511982E-01
|
|
9.7900300E-01 2.74531477893E-01
|
|
3.0980000E-01 2.27533259670E-02
|
|
As d
|
|
3.0980000E-01 9.99985566033E-01
|
|
As d
|
|
1.0780000E-01 9.99994977204E-01
|
|
end
|
|
basis "Se_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
Se s
|
|
5.9899000E+05 5.14139276946E-04 -1.66791417442E-04 6.58789352375E-05 -1.93316917625E-05
|
|
8.9783000E+04 2.45617547195E-03 -7.96208032771E-04 3.15513949538E-04 -9.25833729601E-05
|
|
2.0435000E+04 1.03965984665E-02 -3.43335615675E-03 1.35563177052E-03 -3.97935585736E-04
|
|
5.7869000E+03 3.77467566207E-02 -1.24602446897E-02 4.96448280798E-03 -1.45726435661E-03
|
|
1.8873000E+03 1.15495557804E-01 -4.08622846857E-02 1.62190639851E-02 -4.76727353150E-03
|
|
6.8097000E+02 2.74921048116E-01 -1.04905113108E-01 4.28462964581E-02 -1.26135550372E-02
|
|
2.6539000E+02 4.13143773390E-01 -2.17260465638E-01 9.01081695557E-02 -2.66930599961E-02
|
|
1.0863000E+02 2.68826152986E-01 -1.60809568203E-01 7.51383726391E-02 -2.24628052532E-02
|
|
3.3760000E+01 2.87073164874E-02 4.99145207089E-01 -3.21283267125E-01 1.00875178034E-01
|
|
1.4465000E+01 -6.64453372730E-03 6.08970184330E-01 -5.26547605207E-01 1.76646324894E-01
|
|
4.3890000E+00 2.40332429109E-03 7.18357790907E-02 5.73172339558E-01 -2.50447640747E-01
|
|
1.8783000E+00 -1.16298027139E-03 -1.33476565406E-02 6.90375815570E-01 -4.60379270687E-01
|
|
3.5859000E-01 3.20250464775E-04 3.19915176728E-03 3.37060731601E-02 7.17764041114E-01
|
|
1.3649000E-01 -1.38826401992E-04 -1.37812563739E-03 -9.05940086250E-03 4.88886298194E-01
|
|
Se s
|
|
1.3649000E-01 9.99997274436E-01
|
|
Se s
|
|
4.8747000E-02 9.99999026564E-01
|
|
Se p
|
|
4.1356000E+03 2.05419171990E-03 -8.21295756985E-04 1.99866027469E-04
|
|
9.8034000E+02 1.34567250958E-02 -5.41094356115E-03 1.29520159054E-03
|
|
3.1635000E+02 6.32105744899E-02 -2.60474470884E-02 6.38644042091E-03
|
|
1.1925000E+02 2.01780993791E-01 -8.64859208358E-02 2.07712142096E-02
|
|
4.9068000E+01 4.01670091368E-01 -1.85085768700E-01 4.65760681185E-02
|
|
2.1212000E+01 3.93461252716E-01 -1.67851193040E-01 3.76628187765E-02
|
|
8.9462000E+00 1.11813117496E-01 2.25846793335E-01 -6.13653482226E-02
|
|
3.8236000E+00 1.92979225613E-04 5.84779618476E-01 -2.03760127182E-01
|
|
1.5883000E+00 2.19413076471E-03 3.33234169162E-01 -5.98125664898E-02
|
|
4.0969000E-01 -4.52071200043E-04 1.93777146065E-02 5.59281195370E-01
|
|
1.2459000E-01 1.43273522511E-04 -2.19652505883E-03 5.68650711395E-01
|
|
Se p
|
|
1.2459000E-01 9.99995853478E-01
|
|
Se p
|
|
3.5492000E-02 9.99998818759E-01
|
|
Se d
|
|
9.4472000E+01 2.37631478488E-02
|
|
2.7180000E+01 1.37186790588E-01
|
|
9.5068000E+00 3.63491338364E-01
|
|
3.4168000E+00 4.89151379644E-01
|
|
1.1479000E+00 2.69528769694E-01
|
|
3.6820000E-01 2.05229474122E-02
|
|
Se d
|
|
3.6820000E-01 9.99982845361E-01
|
|
Se d
|
|
1.2830000E-01 9.99994022066E-01
|
|
end
|
|
basis "Br_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
Br s
|
|
6.4010000E+05 5.31133260330E-04 -1.73101437836E-04 6.90591135928E-05 -2.12164496256E-05
|
|
9.5938000E+04 2.49370137899E-03 -8.12485639675E-04 3.25146763442E-04 -9.98711445180E-05
|
|
2.1833000E+04 1.04522565022E-02 -3.46924533643E-03 1.38389047808E-03 -4.25381316221E-04
|
|
6.1819000E+03 3.77176061620E-02 -1.25170462312E-02 5.03592719872E-03 -1.54709957821E-03
|
|
2.0157000E+03 1.15080339913E-01 -4.09132180999E-02 1.64101000413E-02 -5.05215839381E-03
|
|
7.2710000E+02 2.73806550315E-01 -1.04944837333E-01 4.32736684985E-02 -1.33299406315E-02
|
|
2.8328000E+02 4.12590280972E-01 -2.17425496871E-01 9.11828432020E-02 -2.83144325766E-02
|
|
1.1591000E+02 2.70198859438E-01 -1.61856952522E-01 7.61876990305E-02 -2.37922408467E-02
|
|
3.6124000E+01 2.92619383714E-02 4.96630390604E-01 -3.23383313102E-01 1.06302998180E-01
|
|
1.5532000E+01 -6.85756123028E-03 6.09642707365E-01 -5.34113354789E-01 1.89100515457E-01
|
|
4.7857000E+00 2.54792608242E-03 7.44766287189E-02 5.61235854496E-01 -2.61527775920E-01
|
|
2.0817000E+00 -1.25376991489E-03 -1.40006544155E-02 7.03303789919E-01 -4.90637747473E-01
|
|
4.2028000E-01 3.50529751150E-04 3.34698913545E-03 3.64864693561E-02 7.28420700927E-01
|
|
1.6069000E-01 -1.48487713464E-04 -1.41652659220E-03 -9.18180125135E-03 4.93986563252E-01
|
|
Br s
|
|
1.6069000E-01 9.99996791196E-01
|
|
Br s
|
|
5.6946000E-02 9.99998862838E-01
|
|
Br p
|
|
4.3408000E+03 2.13710898856E-03 -8.66694696277E-04 2.25785600479E-04
|
|
1.0289000E+03 1.38548747987E-02 -5.64805083613E-03 1.44909714422E-03
|
|
3.3202000E+02 6.47929906916E-02 -2.71076923757E-02 7.11600840024E-03
|
|
1.2516000E+02 2.05816145634E-01 -8.95253872645E-02 2.30625137647E-02
|
|
5.1511000E+01 4.05604239599E-01 -1.90271424477E-01 5.12982388822E-02
|
|
2.2281000E+01 3.89176395443E-01 -1.64672106244E-01 3.94067474410E-02
|
|
9.3417000E+00 1.06575230327E-01 2.46739348366E-01 -7.32098387403E-02
|
|
4.0132000E+00 -8.96250848709E-04 5.88731458053E-01 -2.24417459999E-01
|
|
1.7002000E+00 2.37960916944E-03 3.08645494907E-01 -4.82263354461E-02
|
|
4.7194000E-01 -5.44199486088E-04 1.73493566031E-02 5.84446805113E-01
|
|
1.4421000E-01 1.61321645746E-04 -1.31370018105E-03 5.44661398433E-01
|
|
Br p
|
|
1.4421000E-01 9.99995200515E-01
|
|
Br p
|
|
4.1049000E-02 9.99998633813E-01
|
|
Br d
|
|
1.0483000E+02 2.29747722791E-02
|
|
3.0272000E+01 1.34358451333E-01
|
|
1.0649000E+01 3.61809032108E-01
|
|
3.8696000E+00 4.91840464131E-01
|
|
1.3239000E+00 2.65499089263E-01
|
|
4.0980000E-01 1.87902306442E-02
|
|
Br d
|
|
4.0980000E-01 9.99980907398E-01
|
|
Br d
|
|
1.7190000E-01 9.99991990682E-01
|
|
end
|
|
basis "Kr_aug-cc-pvdz_fi_sf_lc" SPHERICAL
|
|
Kr s
|
|
6.8135882E+05 5.49860441618E-04 -1.80015296340E-04 7.25096780209E-05 -2.31407251316E-05
|
|
1.0212648E+05 2.53838413591E-03 -8.31162654765E-04 3.35779850629E-04 -1.07120193514E-04
|
|
2.3243710E+04 1.05327679759E-02 -3.51343270788E-03 1.41531682036E-03 -4.51993176961E-04
|
|
6.5820073E+03 3.77596009823E-02 -1.25969753670E-02 5.11587527504E-03 -1.63210562427E-03
|
|
2.1464286E+03 1.14797281344E-01 -4.10117676175E-02 1.66150905103E-02 -5.31593888996E-03
|
|
7.7433782E+02 2.72811980112E-01 -1.05029896223E-01 4.37110301956E-02 -1.39796606624E-02
|
|
3.0167020E+02 4.11950293411E-01 -2.17589839673E-01 9.22215206292E-02 -2.97821764565E-02
|
|
1.2341184E+02 2.71334267086E-01 -1.62652376993E-01 7.71288893141E-02 -2.49673671263E-02
|
|
3.8567551E+01 2.97758781775E-02 4.94457790999E-01 -3.25680018633E-01 1.11211589605E-01
|
|
1.6637379E+01 -7.05908041504E-03 6.10064639701E-01 -5.41194850300E-01 2.00552524177E-01
|
|
5.1987950E+00 2.68675464310E-03 7.69138507908E-02 5.51317115081E-01 -2.71758512553E-01
|
|
2.2948140E+00 -1.34111903457E-03 -1.46019981718E-02 7.14392301708E-01 -5.17107194535E-01
|
|
4.8521100E-01 3.79052680336E-04 3.46916519305E-03 3.90832195335E-02 7.37275714763E-01
|
|
1.8627000E-01 -1.57276134013E-04 -1.44688001543E-03 -9.25776436437E-03 4.99251145962E-01
|
|
Kr s
|
|
1.8627000E-01 9.99996280402E-01
|
|
Kr s
|
|
6.5145000E-02 9.99998699112E-01
|
|
Kr p
|
|
4.4742699E+03 2.27661231240E-03 -9.36521054860E-04 2.56111644435E-04
|
|
1.0605790E+03 1.46320079439E-02 -6.04432425299E-03 1.63081387992E-03
|
|
3.4220812E+02 6.79835277369E-02 -2.88965387895E-02 7.96357969098E-03
|
|
1.2899842E+02 2.13760603156E-01 -9.43697682121E-02 2.55899243193E-02
|
|
5.3087222E+01 4.12865123857E-01 -1.97611959256E-01 5.59725894166E-02
|
|
2.2959425E+01 3.80642312172E-01 -1.55993517875E-01 3.87887934964E-02
|
|
9.5073000E+00 9.67570250239E-02 2.84360448904E-01 -9.09138325199E-02
|
|
4.0830550E+00 -2.42299118969E-03 5.95405884939E-01 -2.44257736427E-01
|
|
1.7504460E+00 2.59309236133E-03 2.66686658276E-01 -2.04974053022E-02
|
|
5.2919000E-01 -6.59668736101E-04 1.23492515639E-02 6.03779881396E-01
|
|
1.6436900E-01 2.00778679570E-04 -9.33742209347E-04 5.19557842213E-01
|
|
Kr p
|
|
1.6436900E-01 9.99994529619E-01
|
|
Kr p
|
|
4.6606000E-02 9.99998448868E-01
|
|
Kr d
|
|
1.1552532E+02 2.23214062129E-02
|
|
3.3465246E+01 1.32056622230E-01
|
|
1.1830459E+01 3.60443211618E-01
|
|
4.3397710E+00 4.94475719178E-01
|
|
1.5075240E+00 2.60617123236E-01
|
|
5.0300000E-01 1.73744397141E-02
|
|
Kr d
|
|
5.0300000E-01 9.99976565765E-01
|
|
Kr d
|
|
2.1550000E-01 9.99989959345E-01
|
|
end
|