diff --git a/tests/QS/EMSL_BASIS_SETS b/tests/QS/EMSL_BASIS_SETS index 87d061649c..f1769df084 100644 --- a/tests/QS/EMSL_BASIS_SETS +++ b/tests/QS/EMSL_BASIS_SETS @@ -1,6 +1,3 @@ -# -# Converted automagically from the EMSL database. -# http://www.emsl.pnl.gov/forms/basisform.html # as currently required by QS, they are reordered so that no shell contains identical primitives. # # @@ -16,23 +13,6 @@ # Contact Karen Schuchardt for further information. # # Currently contains the following basis sets for the atoms H-Xe if present in the original database -# BASIS="6-31G*" -# BASIS="6-31G**" -# BASIS="6-31++G**" -# BASIS="6-311++G**" -# BASIS="6-311++G(2d,2p)" -# BASIS="6-311++G(3df,3pd)" -# BASIS="aug-cc-pVDZ" -# BASIS="aug-cc-pVTZ" -# BASIS="aug-cc-pVQZ" -# BASIS="aug-cc-pV5Z" -# BASIS="IGLO-II" -# BASIS="IGLO-III" -# BASIS="Ahlrichs VDZ" -# BASIS="Ahlrichs pVDZ" -# BASIS="Ahlrichs VTZ" -# BASIS="Ahlrichs TZV" -# BASIS="Sadlej pVTZ" # # BASIS="3-21G*" #Elements References @@ -2437,6 +2417,987 @@ AR 6-31++Gxx 0.51664600 1.08056000 0.74399000 1 0 1 1 1 1 0.17388800 1.00000000 1.00000000 +# BASIS="6-311G**" +#Elements References +#-------- ---------- +#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, +# J. Chem. Phys. 72, 650 (1980) +#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). +#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, +# J. Chem. Phys. 107, 5016 (1997). +#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, +# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). +#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. +# 103, 1878 (1995) +#Elements References +#-------- ---------- +#H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72, +# 650 (1980) +# +# HYDROGEN (5s) -> [3s] +# HYDROGEN (1p) +H 6-311Gxx + 4 + 1 0 0 3 1 + 33.86500000 0.02549380 + 5.09479000 0.19037300 + 1.15879000 0.85216100 + 1 0 0 1 1 + 0.32584000 1.00000000 + 1 0 0 1 1 + 0.10274100 1.00000000 + 1 1 1 1 1 + 0.75000000 1.00000000 +# HELIUM (5s) -> [3s] +# HELIUM (1p) +HE 6-311Gxx + 4 + 1 0 0 3 1 + 98.12430000 0.02874520 + 14.76890000 0.20806100 + 3.31883000 0.83763500 + 1 0 0 1 1 + 0.87404700 1.00000000 + 1 0 0 1 1 + 0.24456400 1.00000000 + 1 1 1 1 1 + 0.75000000 1.00000000 +# LITHIUM (11s,5p) -> [4s,3p] +# LITHIUM (1d) +LI 6-311Gxx + 5 + 1 0 0 6 1 + 900.46000000 0.00228704 + 134.43300000 0.01763500 + 30.43650000 0.08734340 + 8.62639000 0.28097700 + 2.48332000 0.65874100 + 0.30317900 0.11871200 + 1 0 1 3 1 1 + 4.86890000 0.09332930 0.03276610 + 0.85692400 0.94304500 0.15979200 + 0.24322700 -0.00279827 0.88566700 + 1 0 1 1 1 1 + 0.06350700 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.02436830 1.00000000 1.00000000 + 1 2 2 1 1 + 0.20000000 1.00000000 +# BERYLLIUM (11s,5p) -> [4s,3p] +# BERYLLIUM (1d) +BE 6-311Gxx + 5 + 1 0 0 6 1 + 1682.80000000 0.00228574 + 251.71500000 0.01759380 + 57.41160000 0.08633150 + 16.51710000 0.28183500 + 4.85364000 0.64059400 + 0.62686300 0.14446700 + 1 0 1 3 1 1 + 8.30938000 0.10862100 0.03613440 + 1.74075000 0.92730100 0.21695800 + 0.48581600 -0.00297169 0.84183900 + 1 0 1 1 1 1 + 0.16361300 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.05672850 1.00000000 1.00000000 + 1 2 2 1 1 + 0.25500000 1.00000000 +# BORON (11s,5p) -> [4s,3p] +# BORON (1d) +B 6-311Gxx + 5 + 1 0 0 6 1 + 2858.89000000 0.00215375 + 428.14000000 0.01658230 + 97.52820000 0.08218700 + 27.96930000 0.27661800 + 8.21577000 0.62931600 + 1.11278000 0.17377000 + 1 0 1 3 1 1 + 13.24150000 0.11744300 0.04181000 + 3.00166000 0.91800200 0.23657500 + 0.91285600 -0.00265105 0.81621400 + 1 0 1 1 1 1 + 0.31545400 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.09885630 1.00000000 1.00000000 + 1 2 2 1 1 + 0.40100000 1.00000000 +# CARBON (11s,5p) -> [4s,3p] +# CARBON (1d) +C 6-311Gxx + 5 + 1 0 0 6 1 + 4563.24000000 0.00196665 + 682.02400000 0.01523060 + 154.97300000 0.07612690 + 44.45530000 0.26080100 + 13.02900000 0.61646200 + 1.82773000 0.22100600 + 1 0 1 3 1 1 + 20.96420000 0.11466000 0.04024870 + 4.80331000 0.91999900 0.23759400 + 1.45933000 -0.00303068 0.81585400 + 1 0 1 1 1 1 + 0.48345600 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.14558500 1.00000000 1.00000000 + 1 2 2 1 1 + 0.62600000 1.00000000 +# NITROGEN (11s,5p) -> [4s,3p] +# NITROGEN (1d) +N 6-311Gxx + 5 + 1 0 0 6 1 + 6293.48000000 0.00196979 + 949.04400000 0.01496130 + 218.77600000 0.07350060 + 63.69160000 0.24893700 + 18.82820000 0.60246000 + 2.72023000 0.25620200 + 1 0 1 3 1 1 + 30.63310000 0.11190600 0.03831190 + 7.02614000 0.92166600 0.23740300 + 2.11205000 -0.00256919 0.81759200 + 1 0 1 1 1 1 + 0.68400900 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.20087800 1.00000000 1.00000000 + 1 2 2 1 1 + 0.91300000 1.00000000 +# OXYGEN (11s,5p) -> [4s,3p] +# OXYGEN (1d) +O 6-311Gxx + 5 + 1 0 0 6 1 + 8588.50000000 0.00189515 + 1297.23000000 0.01438590 + 299.29600000 0.07073200 + 87.37710000 0.24000100 + 25.67890000 0.59479700 + 3.74004000 0.28080200 + 1 0 1 3 1 1 + 42.11750000 0.11388900 0.03651140 + 9.62837000 0.92081100 0.23715300 + 2.85332000 -0.00327447 0.81970200 + 1 0 1 1 1 1 + 0.90566100 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.25561100 1.00000000 1.00000000 + 1 2 2 1 1 + 1.29200000 1.00000000 +# FLUORINE (11s,5p) -> [4s,3p] +# FLUORINE (1d) +F 6-311Gxx + 5 + 1 0 0 6 1 + 11427.10000000 0.00180093 + 1722.35000000 0.01374190 + 395.74600000 0.06813340 + 115.13900000 0.23332500 + 33.60260000 0.58908600 + 4.91901000 0.29950500 + 1 0 1 3 1 1 + 55.44410000 0.11453600 0.03546090 + 12.63230000 0.92051200 0.23745100 + 3.71756000 -0.00337804 0.82045800 + 1 0 1 1 1 1 + 1.16545000 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.32189200 1.00000000 1.00000000 + 1 2 2 1 1 + 1.75000000 1.00000000 +# NEON (11s,5p) -> [4s,3p] +# NEON (1d) +NE 6-311Gxx + 5 + 1 0 0 6 1 + 13995.70000000 0.00183276 + 2117.10000000 0.01388270 + 490.42500000 0.06806870 + 143.83300000 0.23132800 + 41.92650000 0.58589000 + 6.15684000 0.30588300 + 1 0 1 3 1 1 + 69.12110000 0.11914900 0.03565740 + 15.83500000 0.91737500 0.23947700 + 4.67326000 -0.00405839 0.81846100 + 1 0 1 1 1 1 + 1.45756000 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.39705700 1.00000000 1.00000000 + 1 2 2 1 1 + 2.30400000 1.00000000 +# SODIUM (12s,9p) -> [6s,5p] +# SODIUM (1d) +NA 6-311Gxx + 11 + 1 0 0 8 2 + 36166.40000000 0.00103200 0.00000000 + 5372.58000000 0.00807100 0.00000000 + 1213.21000000 0.04212900 0.00000000 + 339.62300000 0.16978900 0.00000000 + 109.55300000 0.51462100 0.00000000 + 38.77730000 0.37981700 0.37476200 + 14.57590000 0.00000000 0.57576900 + 5.26993000 0.00000000 0.11293300 + 1 0 0 1 1 + 1.82777000 1.00000000 + 1 0 0 1 1 + 0.61994800 1.00000000 + 1 0 0 1 1 + 0.05724000 1.00000000 + 1 0 0 1 1 + 0.02404800 1.00000000 + 1 1 1 4 1 + 144.64500000 0.01148500 + 33.90740000 0.08238300 + 10.62850000 0.31965800 + 3.82389000 0.70129500 + 1 1 1 2 1 + 1.44429000 0.63850600 + 0.55262100 0.42536500 + 1 1 1 1 1 + 0.18872000 1.00000000 + 1 1 1 1 1 + 0.04650100 1.00000000 + 1 1 1 1 1 + 0.01628500 1.00000000 + 1 2 2 1 1 + 0.17500000 1.00000000 +# MAGNESIUM (12s,9p) -> [6s,5p] +# MAGNESIUM (1d) +MG 6-311Gxx + 11 + 1 0 0 8 2 + 43866.50000000 0.00091800 0.00000000 + 6605.37000000 0.00704700 0.00000000 + 1513.26000000 0.03594100 0.00000000 + 432.31700000 0.14146100 0.00000000 + 142.14900000 0.42676400 0.00000000 + 51.39830000 0.49797500 0.25135500 + 19.91960000 0.00000000 0.61867100 + 8.02474000 0.00000000 0.18841700 + 1 0 0 1 1 + 2.50817000 1.00000000 + 1 0 0 1 1 + 0.87153100 1.00000000 + 1 0 0 1 1 + 0.10818800 1.00000000 + 1 0 0 1 1 + 0.04013000 1.00000000 + 1 1 1 4 1 + 193.85400000 0.01018800 + 45.44200000 0.07536000 + 14.18640000 0.30741900 + 5.05751000 0.71757500 + 1 1 1 2 1 + 1.88861000 0.66733900 + 0.72265200 0.39464900 + 1 1 1 1 1 + 0.23641700 1.00000000 + 1 1 1 1 1 + 0.09335800 1.00000000 + 1 1 1 1 1 + 0.03480900 1.00000000 + 1 2 2 1 1 + 0.17500000 1.00000000 +# ALUMINUM (12s,9p) -> [6s,5p] +# ALUMINUM (1d) +AL 6-311Gxx + 11 + 1 0 0 8 2 + 54866.48900000 0.00083900 0.00000000 + 8211.76650000 0.00652700 0.00000000 + 1866.17610000 0.03366600 0.00000000 + 531.12934000 0.13290200 0.00000000 + 175.11797000 0.40126600 0.00000000 + 64.00550000 0.53133800 0.20230500 + 25.29250700 0.00000000 0.62479000 + 10.53491000 0.00000000 0.22743900 + 1 0 0 1 1 + 3.20671100 1.00000000 + 1 0 0 1 1 + 1.15255500 1.00000000 + 1 0 0 1 1 + 0.17667800 1.00000000 + 1 0 0 1 1 + 0.06523700 1.00000000 + 1 1 1 4 1 + 259.28362000 0.00944800 + 61.07687000 0.07097400 + 19.30323700 0.29563600 + 7.01088200 0.72821900 + 1 1 1 2 1 + 2.67386500 0.64446700 + 1.03659600 0.41741300 + 1 1 1 1 1 + 0.31681900 1.00000000 + 1 1 1 1 1 + 0.11425700 1.00000000 + 1 1 1 1 1 + 0.04139700 1.00000000 + 1 2 2 1 1 + 0.32500000 1.00000000 +# SILICON (12s,9p) -> [6s,5p] +# SILICON (1d) +SI 6-311Gxx + 11 + 1 0 0 8 2 + 69379.23000000 0.00075700 0.00000000 + 10354.94000000 0.00593200 0.00000000 + 2333.87960000 0.03108800 0.00000000 + 657.14295000 0.12496700 0.00000000 + 214.30113000 0.38689700 0.00000000 + 77.62916800 0.55488800 0.17788100 + 30.63080700 0.00000000 0.62776500 + 12.80129500 0.00000000 0.24762300 + 1 0 0 1 1 + 3.92686600 1.00000000 + 1 0 0 1 1 + 1.45234300 1.00000000 + 1 0 0 1 1 + 0.25623400 1.00000000 + 1 0 0 1 1 + 0.09427900 1.00000000 + 1 1 1 4 1 + 335.48319000 0.00886600 + 78.90036600 0.06829900 + 24.98815000 0.29095800 + 9.21971100 0.73211700 + 1 1 1 2 1 + 3.62114000 0.61987900 + 1.45131000 0.43914800 + 1 1 1 1 1 + 0.50497700 1.00000000 + 1 1 1 1 1 + 0.18631700 1.00000000 + 1 1 1 1 1 + 0.06543200 1.00000000 + 1 2 2 1 1 + 0.45000000 1.00000000 +# PHOSPHORUS (12s,9p) -> [6s,5p] +# PHOSPHORUS (1d) +P 6-311Gxx + 11 + 1 0 0 8 2 + 77492.40000000 0.00078100 0.00000000 + 11605.80000000 0.00606800 0.00000000 + 2645.96000000 0.03116000 0.00000000 + 754.97600000 0.12343100 0.00000000 + 248.75500000 0.37820900 0.00000000 + 91.15650000 0.56326200 0.16025500 + 36.22570000 0.00000000 0.62764700 + 15.21130000 0.00000000 0.26384900 + 1 0 0 1 1 + 4.79417000 1.00000000 + 1 0 0 1 1 + 1.80793000 1.00000000 + 1 0 0 1 1 + 0.35681600 1.00000000 + 1 0 0 1 1 + 0.11478300 1.00000000 + 1 1 1 4 1 + 384.84300000 0.00920600 + 90.55210000 0.06987400 + 29.13390000 0.29247000 + 10.88620000 0.72810300 + 1 1 1 2 1 + 4.35259000 0.62834900 + 1.77706000 0.42804400 + 1 1 1 1 1 + 0.69700500 1.00000000 + 1 1 1 1 1 + 0.25353200 1.00000000 + 1 1 1 1 1 + 0.06849300 1.00000000 + 1 2 2 1 1 + 0.55000000 1.00000000 +# SULFUR (12s,9p) -> [6s,5p] +# SULFUR (1d) +S 6-311Gxx + 11 + 1 0 0 8 2 + 93413.40000000 0.00074300 0.00000000 + 13961.70000000 0.00579300 0.00000000 + 3169.91000000 0.02995400 0.00000000 + 902.45600000 0.11902800 0.00000000 + 297.15800000 0.36843200 0.00000000 + 108.70200000 0.57729900 0.14318600 + 43.15530000 0.00000000 0.62446500 + 18.10790000 0.00000000 0.28336600 + 1 0 0 1 1 + 5.56009000 1.00000000 + 1 0 0 1 1 + 2.13183000 1.00000000 + 1 0 0 1 1 + 0.42040300 1.00000000 + 1 0 0 1 1 + 0.13604500 1.00000000 + 1 1 1 4 1 + 495.04000000 0.00830900 + 117.22100000 0.06402400 + 37.77490000 0.27761400 + 14.05840000 0.74507600 + 1 1 1 2 1 + 5.56574000 0.61371200 + 2.26297000 0.44381800 + 1 1 1 1 1 + 0.80799400 1.00000000 + 1 1 1 1 1 + 0.27746000 1.00000000 + 1 1 1 1 1 + 0.07714100 1.00000000 + 1 2 2 1 1 + 0.65000000 1.00000000 +# CHLORINE (12s,9p) -> [6s,5p] +# CHLORINE (1d) +CL 6-311Gxx + 10 + 1 0 0 8 2 + 105819.00000000 0.00073800 0.00000000 + 15872.00000000 0.00571800 0.00000000 + 3619.65000000 0.02949500 0.00000000 + 1030.80000000 0.11728600 0.00000000 + 339.90800000 0.36294900 0.00000000 + 124.53800000 0.58414900 0.13417700 + 49.51350000 0.00000000 0.62425000 + 20.80560000 0.00000000 0.29175600 + 1 0 0 1 1 + 6.58346000 1.00000000 + 1 0 0 1 1 + 2.56468000 1.00000000 + 1 0 0 1 1 + 0.55976300 1.00000000 + 1 0 0 1 1 + 0.18327300 1.00000000 + 1 1 1 6 2 + 589.77600000 0.00239100 0.00000000 + 139.84900000 0.01850400 0.00000000 + 45.14130000 0.08137700 0.00000000 + 16.87330000 0.22155200 0.00000000 + 6.74110000 0.77256900 -1.57224400 + 2.77152000 0.00000000 0.99238900 + 1 1 1 1 1 + 1.02387000 1.00000000 + 1 1 1 1 1 + 0.38136800 1.00000000 + 1 1 1 1 1 + 0.10943700 1.00000000 + 1 2 2 1 1 + 0.75000000 1.00000000 +# ARGON (12s,9p) -> [6s,5p] +# ARGON (1d) +AR 6-311Gxx + 10 + 1 0 0 8 2 + 118022.38000000 0.00074700 0.00000000 + 17683.54100000 0.00579000 0.00000000 + 4027.76570000 0.02991900 0.00000000 + 1145.39770000 0.11920600 0.00000000 + 377.16375000 0.36902800 0.00000000 + 138.15969000 0.57645900 0.14392700 + 54.98911700 0.00000000 0.62293800 + 23.17066700 0.00000000 0.28396400 + 1 0 0 1 1 + 7.37786000 1.00000000 + 1 0 0 1 1 + 2.92368800 1.00000000 + 1 0 0 1 1 + 0.65040500 1.00000000 + 1 0 0 1 1 + 0.23282500 1.00000000 + 1 1 1 6 2 + 663.06201000 0.00308200 0.00000000 + 157.09281000 0.02416500 0.00000000 + 50.23110000 0.10822300 0.00000000 + 18.63534500 0.29419200 0.00000000 + 7.44653700 0.68786200 -0.12144820 + 3.09569800 0.00000000 0.16323700 + 1 1 1 1 1 + 1.10646300 1.00000000 + 1 1 1 1 1 + 0.41560100 1.00000000 + 1 1 1 1 1 + 0.14544900 1.00000000 + 1 2 2 1 1 + 0.85000000 1.00000000 +# POTASSIUM (14s,11p,3d) -> [8s,7p,1d] +# POTASSIUM (1d) +K 6-311Gxx + 17 + 1 0 0 6 1 + 182594.00000000 0.00022775 + 27369.00000000 0.00176640 + 6229.17000000 0.00919497 + 1764.58000000 0.03745510 + 577.05100000 0.12204500 + 210.24900000 0.29899000 + 1 0 0 2 1 + 82.61780000 0.40514700 + 33.23320000 0.29253200 + 1 0 0 1 1 + 8.10649000 1.00000000 + 1 0 0 1 1 + 3.33403000 1.00000000 + 1 0 0 1 1 + 0.84554400 1.00000000 + 1 0 0 1 1 + 0.32821600 1.00000000 + 1 0 0 1 1 + 0.03640350 1.00000000 + 1 0 0 1 1 + 0.01764630 1.00000000 + 1 1 1 3 1 + 891.05400000 0.00218429 + 211.01600000 0.01758910 + 67.67140000 0.08177750 + 1 1 1 3 1 + 25.27150000 0.24565600 + 10.13900000 0.43398400 + 4.20186000 0.36237700 + 1 1 1 1 1 + 1.62507000 1.00000000 + 1 1 1 1 1 + 0.64377000 1.00000000 + 1 1 1 1 1 + 0.24613000 1.00000000 + 1 1 1 1 1 + 0.04544000 1.00000000 + 1 1 1 1 1 + 0.01616000 1.00000000 + 1 2 2 3 1 + 13.37000000 0.03160160 + 3.42100000 0.15687900 + 1.06300000 0.39058200 + 1 2 2 1 1 + 0.22900000 1.00000000 +# CALCIUM (14s,11p,3d) -> [8s,7p,1d] +# CALCIUM (1d) +CA 6-311Gxx + 17 + 1 0 0 6 1 + 202699.00000000 0.00022296 + 30382.50000000 0.00172932 + 6915.08000000 0.00900226 + 1959.02000000 0.03666990 + 640.93600000 0.11941000 + 233.97700000 0.29182500 + 1 0 0 2 1 + 92.28920000 0.40441500 + 37.25450000 0.29631300 + 1 0 0 1 1 + 9.13198000 1.00000000 + 1 0 0 1 1 + 3.81779000 1.00000000 + 1 0 0 1 1 + 1.04935000 1.00000000 + 1 0 0 1 1 + 0.42866000 1.00000000 + 1 0 0 1 1 + 0.06282260 1.00000000 + 1 0 0 1 1 + 0.02601620 1.00000000 + 1 1 1 3 1 + 1019.76000000 0.00205986 + 241.59600000 0.01665010 + 77.63700000 0.07776460 + 1 1 1 3 1 + 29.11540000 0.24180600 + 11.76260000 0.43257800 + 4.92289000 0.36732500 + 1 1 1 1 1 + 1.90645000 1.00000000 + 1 1 1 1 1 + 0.73690000 1.00000000 + 1 1 1 1 1 + 0.27642000 1.00000000 + 1 1 1 1 1 + 0.06027000 1.00000000 + 1 1 1 1 1 + 0.01791000 1.00000000 + 1 2 2 3 1 + 15.08000000 0.03689470 + 3.92600000 0.17782000 + 1.23300000 0.42551300 + 1 2 2 1 1 + 0.26000000 1.00000000 +# GALLIUM (14s,12p,5d) -> [8s,7p,2d] +# GALLIUM (1d) +GA 6-311Gxx + 16 + 1 0 0 8 2 + 333800.00000000 0.00083805 0.00000000 + 50100.00000000 0.00624660 0.00000000 + 11510.00000000 0.03202800 0.00000000 + 3292.00000000 0.12709000 0.00000000 + 1089.00000000 0.39092000 0.00000000 + 401.00000000 0.54643000 0.18078000 + 159.30000000 0.00000000 0.62239000 + 67.59000000 0.00000000 0.24953000 + 1 0 0 1 1 + 24.89000000 1.00000000 + 1 0 0 1 1 + 10.68000000 1.00000000 + 1 0 0 1 1 + 3.38600000 1.00000000 + 1 0 0 1 1 + 1.33100000 1.00000000 + 1 0 0 1 1 + 0.18530000 1.00000000 + 1 0 0 1 1 + 0.06621000 1.00000000 + 1 1 1 3 1 + 2181.00000000 0.02256500 + 515.40000000 0.18363000 + 164.80000000 0.85984000 + 1 1 1 5 2 + 61.40000000 0.34345000 0.00000000 + 24.98000000 0.50561000 0.00000000 + 10.44000000 0.26224000 0.06413000 + 5.58900000 0.00000000 0.37884000 + 2.51700000 0.00000000 0.61669000 + 1 1 1 1 1 + 1.05300000 1.00000000 + 1 1 1 1 1 + 0.29150000 1.00000000 + 1 1 1 1 1 + 0.12100000 1.00000000 + 1 1 1 1 1 + 0.03990000 1.00000000 + 1 2 2 4 1 + 67.14000000 0.03095700 + 18.94000000 0.17480000 + 6.42600000 0.44346000 + 2.19000000 0.56702000 + 1 2 2 1 1 + 0.67250000 1.00000000 + 1 2 2 1 1 + 0.16900000 1.00000000 +# GERMANIUM (14s,12p,5d) -> [8s,7p,2d] +# GERMANIUM (1d) +GE 6-311Gxx + 16 + 1 0 0 8 2 + 357500.00000000 0.00083898 0.00000000 + 53670.00000000 0.00626350 0.00000000 + 12300.00000000 0.03203600 0.00000000 + 3512.00000000 0.12751000 0.00000000 + 1161.00000000 0.39165000 0.00000000 + 428.00000000 0.54528000 0.18160000 + 170.00000000 0.00000000 0.62248000 + 72.06000000 0.00000000 0.24872000 + 1 0 0 1 1 + 26.69000000 1.00000000 + 1 0 0 1 1 + 11.50000000 1.00000000 + 1 0 0 1 1 + 3.74200000 1.00000000 + 1 0 0 1 1 + 1.49900000 1.00000000 + 1 0 0 1 1 + 0.22920000 1.00000000 + 1 0 0 1 1 + 0.08675000 1.00000000 + 1 1 1 3 1 + 2345.00000000 0.02251400 + 554.20000000 0.18335000 + 177.30000000 0.86003000 + 1 1 1 5 2 + 66.13000000 0.34306000 0.00000000 + 26.90000000 0.50652000 0.00000000 + 11.26000000 0.26141000 0.06724600 + 6.11600000 0.00000000 0.37238000 + 2.81900000 0.00000000 0.61763000 + 1 1 1 1 1 + 1.21100000 1.00000000 + 1 1 1 1 1 + 0.35680000 1.00000000 + 1 1 1 1 1 + 0.16210000 1.00000000 + 1 1 1 1 1 + 0.06084000 1.00000000 + 1 2 2 4 1 + 74.84000000 0.03039000 + 21.23000000 0.17319000 + 7.29700000 0.44090000 + 2.54900000 0.56532000 + 1 2 2 1 1 + 0.81650000 1.00000000 + 1 2 2 1 1 + 0.22800000 1.00000000 +# ARSENIC (14s,12p,5d) -> [8s,7p,2d] +# ARSENIC (1d) +AS 6-311Gxx + 16 + 1 0 0 8 2 + 381200.00000000 0.00083327 0.00000000 + 57240.00000000 0.00621980 0.00000000 + 13110.00000000 0.03203000 0.00000000 + 3743.00000000 0.12729000 0.00000000 + 1238.00000000 0.39132000 0.00000000 + 456.30000000 0.54581000 0.18097000 + 181.40000000 0.00000000 0.62180000 + 77.07000000 0.00000000 0.24988000 + 1 0 0 1 1 + 28.57000000 1.00000000 + 1 0 0 1 1 + 12.36000000 1.00000000 + 1 0 0 1 1 + 4.11700000 1.00000000 + 1 0 0 1 1 + 1.67800000 1.00000000 + 1 0 0 1 1 + 0.27610000 1.00000000 + 1 0 0 1 1 + 0.11050000 1.00000000 + 1 1 1 3 1 + 2528.00000000 0.02227100 + 597.30000000 0.18199000 + 190.70000000 0.86133000 + 1 1 1 5 2 + 70.96000000 0.34338000 0.00000000 + 28.89000000 0.50598000 0.00000000 + 12.13000000 0.26128000 0.06853600 + 6.53300000 0.00000000 0.38282000 + 3.02800000 0.00000000 0.60599000 + 1 1 1 1 1 + 1.34400000 1.00000000 + 1 1 1 1 1 + 0.58230000 1.00000000 + 1 1 1 1 1 + 0.25580000 1.00000000 + 1 1 1 1 1 + 0.08651000 1.00000000 + 1 2 2 4 1 + 86.05000000 0.02798900 + 24.49000000 0.16502000 + 8.44200000 0.43736000 + 2.98100000 0.57255000 + 1 2 2 1 1 + 0.97900000 1.00000000 + 1 2 2 1 1 + 0.26400000 1.00000000 +# SELENIUM (14s,12p,5d) -> [8s,7p,2d] +# SELENIUM (1d) +SE 6-311Gxx + 16 + 1 0 0 8 2 + 405400.00000000 0.00083100 0.00000000 + 60850.00000000 0.00623310 0.00000000 + 13910.00000000 0.03207100 0.00000000 + 3989.00000000 0.12636000 0.00000000 + 1324.00000000 0.38899000 0.00000000 + 487.00000000 0.54888000 0.17963000 + 193.20000000 0.00000000 0.62227000 + 82.19000000 0.00000000 0.25067000 + 1 0 0 1 1 + 30.52000000 1.00000000 + 1 0 0 1 1 + 13.25000000 1.00000000 + 1 0 0 1 1 + 4.51000000 1.00000000 + 1 0 0 1 1 + 1.86700000 1.00000000 + 1 0 0 1 1 + 0.31900000 1.00000000 + 1 0 0 1 1 + 0.11200000 1.00000000 + 1 1 1 3 1 + 2706.00000000 0.02214600 + 638.60000000 0.18180000 + 203.80000000 0.86155000 + 1 1 1 5 2 + 75.96000000 0.34243000 0.00000000 + 31.02000000 0.50541000 0.00000000 + 13.05000000 0.26237000 0.07016300 + 6.98600000 0.00000000 0.38419000 + 3.23400000 0.00000000 0.60368000 + 1 1 1 1 1 + 1.47500000 1.00000000 + 1 1 1 1 1 + 0.72750000 1.00000000 + 1 1 1 1 1 + 0.28690000 1.00000000 + 1 1 1 1 1 + 0.09679000 1.00000000 + 1 2 2 4 1 + 99.01000000 0.02559600 + 28.41000000 0.15459000 + 9.86300000 0.42878000 + 3.51400000 0.58620000 + 1 2 2 1 1 + 1.17100000 1.00000000 + 1 2 2 1 1 + 0.30500000 1.00000000 +# BROMINE (14s,12p,5d) -> [8s,7p,2d] +# BROMINE (1d) +BR 6-311Gxx + 16 + 1 0 0 8 2 + 439700.00000000 0.00081300 0.00000000 + 66030.00000000 0.00628500 0.00000000 + 15140.00000000 0.03192000 0.00000000 + 4317.00000000 0.12880000 0.00000000 + 1414.00000000 0.39460000 0.00000000 + 523.90000000 0.54130000 0.18310000 + 207.70000000 0.00000000 0.61760000 + 86.54000000 0.00000000 0.25380000 + 1 0 0 1 1 + 30.52000000 1.00000000 + 1 0 0 1 1 + 12.98000000 1.00000000 + 1 0 0 1 1 + 4.41200000 1.00000000 + 1 0 0 1 1 + 1.86200000 1.00000000 + 1 0 0 1 1 + 0.39320000 1.00000000 + 1 0 0 1 1 + 0.14000000 1.00000000 + 1 1 1 3 1 + 2957.00000000 0.02226000 + 700.30000000 0.18020000 + 224.60000000 0.86240000 + 1 1 1 5 2 + 82.59000000 0.34400000 0.00000000 + 33.19000000 0.50710000 0.00000000 + 14.20000000 0.25900000 0.07965000 + 7.43800000 0.00000000 0.37340000 + 3.52600000 0.00000000 0.60490000 + 1 1 1 1 1 + 1.59500000 1.00000000 + 1 1 1 1 1 + 0.84620000 1.00000000 + 1 1 1 1 1 + 0.31860000 1.00000000 + 1 1 1 1 1 + 0.10960000 1.00000000 + 1 2 2 4 1 + 134.80000000 0.01831000 + 36.39000000 0.13500000 + 12.16000000 0.42610000 + 4.34100000 0.60430000 + 1 2 2 1 1 + 1.53500000 1.00000000 + 1 2 2 1 1 + 0.45100000 1.00000000 +# KRYPTON (14s,12p,5d) -> [8s,7p,2d] +# KRYPTON (1d) +KR 6-311Gxx + 16 + 1 0 0 8 2 + 456200.00000000 0.00081110 0.00000000 + 68460.00000000 0.00625520 0.00000000 + 15650.00000000 0.03202200 0.00000000 + 4500.00000000 0.12546000 0.00000000 + 1497.00000000 0.38666000 0.00000000 + 550.50000000 0.55188000 0.17711000 + 218.20000000 0.00000000 0.62248000 + 92.97000000 0.00000000 0.25279000 + 1 0 0 1 1 + 34.59000000 1.00000000 + 1 0 0 1 1 + 15.12000000 1.00000000 + 1 0 0 1 1 + 5.34600000 1.00000000 + 1 0 0 1 1 + 2.27300000 1.00000000 + 1 0 0 1 1 + 0.48410000 1.00000000 + 1 0 0 1 1 + 0.18490000 1.00000000 + 1 1 1 3 1 + 3074.00000000 0.02199800 + 725.70000000 0.18102000 + 231.50000000 0.86223000 + 1 1 1 5 2 + 86.45000000 0.34155000 0.00000000 + 35.55000000 0.50255000 0.00000000 + 15.14000000 0.26453000 0.07167000 + 8.03100000 0.00000000 0.39708000 + 3.79900000 0.00000000 0.58762000 + 1 1 1 1 1 + 1.84900000 1.00000000 + 1 1 1 1 1 + 0.86760000 1.00000000 + 1 1 1 1 1 + 0.33290000 1.00000000 + 1 1 1 1 1 + 0.11990000 1.00000000 + 1 2 2 4 1 + 122.50000000 0.02337700 + 35.37000000 0.14610000 + 12.39000000 0.42230000 + 4.49600000 0.59452000 + 1 2 2 1 1 + 1.54600000 1.00000000 + 1 2 2 1 1 + 0.39500000 1.00000000 +# IODINE (15s,12p,6d) -> [10s,9p,4d] +# IODINE (1d) +I 6-311Gxx + 24 + 1 0 0 5 1 + 444750.00000000 0.00089000 + 66127.00000000 0.00694000 + 14815.00000000 0.03609000 + 4144.90000000 0.13568000 + 1361.20000000 0.33878000 + 1 0 0 2 1 + 508.44000000 0.43659000 + 209.59000000 0.18375000 + 1 0 0 1 1 + 81.95900000 1.00000000 + 1 0 0 1 1 + 36.80500000 1.00000000 + 1 0 0 1 1 + 13.49500000 1.00000000 + 1 0 0 1 1 + 6.88590000 1.00000000 + 1 0 0 1 1 + 2.55200000 1.00000000 + 1 0 0 1 1 + 1.20880000 1.00000000 + 1 0 0 1 1 + 0.27340000 1.00000000 + 1 0 0 1 1 + 0.10090000 1.00000000 + 1 1 1 4 1 + 2953.60000000 0.01221000 + 712.61000000 0.08587000 + 236.71000000 0.29493000 + 92.63100000 0.47849000 + 1 1 1 1 1 + 39.73200000 1.00000000 + 1 1 1 1 1 + 17.27300000 1.00000000 + 1 1 1 1 1 + 7.95700000 1.00000000 + 1 1 1 1 1 + 3.15290000 1.00000000 + 1 1 1 1 1 + 1.33280000 1.00000000 + 1 1 1 1 1 + 0.49470000 1.00000000 + 1 1 1 1 1 + 0.21600000 1.00000000 + 1 1 1 1 1 + 0.08293000 1.00000000 + 1 2 2 3 1 + 261.95000000 0.03144000 + 76.73400000 0.19028000 + 27.55100000 0.47247000 + 1 2 2 1 1 + 10.60600000 1.00000000 + 1 2 2 1 1 + 3.42170000 1.00000000 + 1 2 2 1 1 + 1.13700000 1.00000000 + 1 2 2 1 1 + 0.30200000 1.00000000 # BASIS="6-311++G**" #Elements References #-------- ---------- @@ -3385,6 +4346,366 @@ CA 6-311++G2d2p 0.13000000 1.00000000 1 0 1 1 1 1 0.00710000 1.00000000 1.00000000 +# BASIS="6-311G(2df,2pd)" +#Elements References +#-------- ---------- +#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, +# J. Chem. Phys. 72, 650 (1980) +#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). +#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, +# J. Chem. Phys. 107, 5016 (1997). +#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, +# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). +#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. +# 103, 1878 (1995) +#Elements References +#-------- ---------- +#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) +# +# HYDROGEN (5s) -> [3s] +# HYDROGEN (2p,1d) +H 6-311G2df2dp + 6 + 1 0 0 3 1 + 33.86500000 0.02549380 + 5.09479000 0.19037300 + 1.15879000 0.85216100 + 1 0 0 1 1 + 0.32584000 1.00000000 + 1 0 0 1 1 + 0.10274100 1.00000000 + 1 1 1 1 1 + 1.50000000 1.00000000 + 1 1 1 1 1 + 0.37500000 1.00000000 + 1 2 2 1 1 + 1.00000000 1.00000000 +# HELIUM (5s) -> [3s] +# HELIUM (2p,1d) +HE 6-311G2df2dp + 6 + 1 0 0 3 1 + 98.12430000 0.02874520 + 14.76890000 0.20806100 + 3.31883000 0.83763500 + 1 0 0 1 1 + 0.87404700 1.00000000 + 1 0 0 1 1 + 0.24456400 1.00000000 + 1 1 1 1 1 + 1.50000000 1.00000000 + 1 1 1 1 1 + 0.37500000 1.00000000 + 1 2 2 1 1 + 2.00000000 1.00000000 +# LITHIUM (11s,5p) -> [4s,3p] +# LITHIUM (2d,1f) +LI 6-311G2df2dp + 7 + 1 0 0 6 1 + 900.46000000 0.00228704 + 134.43300000 0.01763500 + 30.43650000 0.08734340 + 8.62639000 0.28097700 + 2.48332000 0.65874100 + 0.30317900 0.11871200 + 1 0 1 3 1 1 + 4.86890000 0.09332930 0.03276610 + 0.85692400 0.94304500 0.15979200 + 0.24322700 -0.00279827 0.88566700 + 1 0 1 1 1 1 + 0.06350700 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.02436830 1.00000000 1.00000000 + 1 2 2 1 1 + 0.40000000 1.00000000 + 1 2 2 1 1 + 0.10000000 1.00000000 + 1 3 3 1 1 + 0.15000000 1.00000000 +# BERYLLIUM (11s,5p) -> [4s,3p] +# BERYLLIUM (2d,1f) +BE 6-311G2df2dp + 7 + 1 0 0 6 1 + 1682.80000000 0.00228574 + 251.71500000 0.01759380 + 57.41160000 0.08633150 + 16.51710000 0.28183500 + 4.85364000 0.64059400 + 0.62686300 0.14446700 + 1 0 1 3 1 1 + 8.30938000 0.10862100 0.03613440 + 1.74075000 0.92730100 0.21695800 + 0.48581600 -0.00297169 0.84183900 + 1 0 1 1 1 1 + 0.16361300 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.05672850 1.00000000 1.00000000 + 1 2 2 1 1 + 0.51000000 1.00000000 + 1 2 2 1 1 + 0.12750000 1.00000000 + 1 3 3 1 1 + 0.26000000 1.00000000 +# BORON (11s,5p) -> [4s,3p] +# BORON (2d,1f) +B 6-311G2df2dp + 7 + 1 0 0 6 1 + 2858.89000000 0.00215375 + 428.14000000 0.01658230 + 97.52820000 0.08218700 + 27.96930000 0.27661800 + 8.21577000 0.62931600 + 1.11278000 0.17377000 + 1 0 1 3 1 1 + 13.24150000 0.11744300 0.04181000 + 3.00166000 0.91800200 0.23657500 + 0.91285600 -0.00265105 0.81621400 + 1 0 1 1 1 1 + 0.31545400 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.09885630 1.00000000 1.00000000 + 1 2 2 1 1 + 0.80200000 1.00000000 + 1 2 2 1 1 + 0.20050000 1.00000000 + 1 3 3 1 1 + 0.50000000 1.00000000 +# CARBON (11s,5p) -> [4s,3p] +# CARBON (2d,1f) +C 6-311G2df2dp + 7 + 1 0 0 6 1 + 4563.24000000 0.00196665 + 682.02400000 0.01523060 + 154.97300000 0.07612690 + 44.45530000 0.26080100 + 13.02900000 0.61646200 + 1.82773000 0.22100600 + 1 0 1 3 1 1 + 20.96420000 0.11466000 0.04024870 + 4.80331000 0.91999900 0.23759400 + 1.45933000 -0.00303068 0.81585400 + 1 0 1 1 1 1 + 0.48345600 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.14558500 1.00000000 1.00000000 + 1 2 2 1 1 + 1.25200000 1.00000000 + 1 2 2 1 1 + 0.31300000 1.00000000 + 1 3 3 1 1 + 0.80000000 1.00000000 +# NITROGEN (11s,5p) -> [4s,3p] +# NITROGEN (2d,1f) +N 6-311G2df2dp + 7 + 1 0 0 6 1 + 6293.48000000 0.00196979 + 949.04400000 0.01496130 + 218.77600000 0.07350060 + 63.69160000 0.24893700 + 18.82820000 0.60246000 + 2.72023000 0.25620200 + 1 0 1 3 1 1 + 30.63310000 0.11190600 0.03831190 + 7.02614000 0.92166600 0.23740300 + 2.11205000 -0.00256919 0.81759200 + 1 0 1 1 1 1 + 0.68400900 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.20087800 1.00000000 1.00000000 + 1 2 2 1 1 + 1.82600000 1.00000000 + 1 2 2 1 1 + 0.45650000 1.00000000 + 1 3 3 1 1 + 1.00000000 1.00000000 +# OXYGEN (11s,5p) -> [4s,3p] +# OXYGEN (2d,1f) +O 6-311G2df2dp + 7 + 1 0 0 6 1 + 8588.50000000 0.00189515 + 1297.23000000 0.01438590 + 299.29600000 0.07073200 + 87.37710000 0.24000100 + 25.67890000 0.59479700 + 3.74004000 0.28080200 + 1 0 1 3 1 1 + 42.11750000 0.11388900 0.03651140 + 9.62837000 0.92081100 0.23715300 + 2.85332000 -0.00327447 0.81970200 + 1 0 1 1 1 1 + 0.90566100 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.25561100 1.00000000 1.00000000 + 1 2 2 1 1 + 2.58400000 1.00000000 + 1 2 2 1 1 + 0.64600000 1.00000000 + 1 3 3 1 1 + 1.40000000 1.00000000 +# FLUORINE (11s,5p) -> [4s,3p] +# FLUORINE (2d,1f) +F 6-311G2df2dp + 7 + 1 0 0 6 1 + 11427.10000000 0.00180093 + 1722.35000000 0.01374190 + 395.74600000 0.06813340 + 115.13900000 0.23332500 + 33.60260000 0.58908600 + 4.91901000 0.29950500 + 1 0 1 3 1 1 + 55.44410000 0.11453600 0.03546090 + 12.63230000 0.92051200 0.23745100 + 3.71756000 -0.00337804 0.82045800 + 1 0 1 1 1 1 + 1.16545000 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.32189200 1.00000000 1.00000000 + 1 2 2 1 1 + 2.39600000 1.00000000 + 1 2 2 1 1 + 0.87500000 1.00000000 + 1 3 3 1 1 + 1.85000000 1.00000000 +# NEON (11s,5p) -> [4s,3p] +# NEON (2d,1f) +NE 6-311G2df2dp + 7 + 1 0 0 6 1 + 13995.70000000 0.00183276 + 2117.10000000 0.01388270 + 490.42500000 0.06806870 + 143.83300000 0.23132800 + 41.92650000 0.58589000 + 6.15684000 0.30588300 + 1 0 1 3 1 1 + 69.12110000 0.11914900 0.03565740 + 15.83500000 0.91737500 0.23947700 + 4.67326000 -0.00405839 0.81846100 + 1 0 1 1 1 1 + 1.45756000 1.00000000 1.00000000 + 1 0 1 1 1 1 + 0.39705700 1.00000000 1.00000000 + 1 2 2 1 1 + 4.60800000 1.00000000 + 1 2 2 1 1 + 1.15200000 1.00000000 + 1 3 3 1 1 + 2.50000000 1.00000000 +# POTASSIUM (14s,11p,3d) -> [8s,7p,1d] +# POTASSIUM (1d) +K 6-311G2df2dp + 19 + 1 0 0 6 1 + 182594.00000000 0.00022775 + 27369.00000000 0.00176640 + 6229.17000000 0.00919497 + 1764.58000000 0.03745510 + 577.05100000 0.12204500 + 210.24900000 0.29899000 + 1 0 0 2 1 + 82.61780000 0.40514700 + 33.23320000 0.29253200 + 1 0 0 1 1 + 8.10649000 1.00000000 + 1 0 0 1 1 + 3.33403000 1.00000000 + 1 0 0 1 1 + 0.84554400 1.00000000 + 1 0 0 1 1 + 0.32821600 1.00000000 + 1 0 0 1 1 + 0.03640350 1.00000000 + 1 0 0 1 1 + 0.01764630 1.00000000 + 1 1 1 3 1 + 891.05400000 0.00218429 + 211.01600000 0.01758910 + 67.67140000 0.08177750 + 1 1 1 3 1 + 25.27150000 0.24565600 + 10.13900000 0.43398400 + 4.20186000 0.36237700 + 1 1 1 1 1 + 1.62507000 1.00000000 + 1 1 1 1 1 + 0.64377000 1.00000000 + 1 1 1 1 1 + 0.24613000 1.00000000 + 1 1 1 1 1 + 0.04544000 1.00000000 + 1 1 1 1 1 + 0.01616000 1.00000000 + 1 2 2 3 1 + 13.37000000 0.03160160 + 3.42100000 0.15687900 + 1.06300000 0.39058200 + 1 2 2 1 1 + 0.45800000 1.00000000 + 1 2 2 1 1 + 0.11450000 1.00000000 + 1 3 3 1 1 + 1.11000000 1.00000000 +# CALCIUM (14s,11p,3d) -> [8s,7p,1d] +# CALCIUM (1d) +CA 6-311G2df2dp + 19 + 1 0 0 6 1 + 202699.00000000 0.00022296 + 30382.50000000 0.00172932 + 6915.08000000 0.00900226 + 1959.02000000 0.03666990 + 640.93600000 0.11941000 + 233.97700000 0.29182500 + 1 0 0 2 1 + 92.28920000 0.40441500 + 37.25450000 0.29631300 + 1 0 0 1 1 + 9.13198000 1.00000000 + 1 0 0 1 1 + 3.81779000 1.00000000 + 1 0 0 1 1 + 1.04935000 1.00000000 + 1 0 0 1 1 + 0.42866000 1.00000000 + 1 0 0 1 1 + 0.06282260 1.00000000 + 1 0 0 1 1 + 0.02601620 1.00000000 + 1 1 1 3 1 + 1019.76000000 0.00205986 + 241.59600000 0.01665010 + 77.63700000 0.07776460 + 1 1 1 3 1 + 29.11540000 0.24180600 + 11.76260000 0.43257800 + 4.92289000 0.36732500 + 1 1 1 1 1 + 1.90645000 1.00000000 + 1 1 1 1 1 + 0.73690000 1.00000000 + 1 1 1 1 1 + 0.27642000 1.00000000 + 1 1 1 1 1 + 0.06027000 1.00000000 + 1 1 1 1 1 + 0.01791000 1.00000000 + 1 2 2 3 1 + 15.08000000 0.03689470 + 3.92600000 0.17782000 + 1.23300000 0.42551300 + 1 2 2 1 1 + 0.52000000 1.00000000 + 1 2 2 1 1 + 0.13000000 1.00000000 + 1 3 3 1 1 + 1.33000000 1.00000000 # BASIS="6-311++G(3df,3pd)" #Elements References #-------- ---------- @@ -7690,7 +9011,30 @@ KR Ahlrichs-pVDZ #Elements References #-------- ---------- #Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). +#H,He added from VTZ (Joost) # +# HYDROGEN (5s) -> [3s] +H Ahlrichs-TZV + 3 + 1 0 0 3 1 + 34.06134100 0.00602520 + 5.12357460 0.04502109 + 1.16466260 0.20189726 + 1 0 0 1 1 + 0.32723041 1.00000000 + 1 0 0 1 1 + 0.10307241 1.00000000 +# HELIUM (5s) -> [3s] +HE Ahlrichs-TZV + 3 + 1 0 0 3 1 + 98.07832162 0.00758031 + 14.76440425 0.05484862 + 3.31858315 0.22074382 + 1 0 0 1 1 + 0.87413870 1.00000000 + 1 0 0 1 1 + 0.24459897 1.00000000 # LITHIUM (11s) -> [5s] LI Ahlrichs-TZV 5 @@ -9035,6 +10379,1490 @@ KR Ahlrichs-TZV 3.22140339 0.42402861 1 2 2 1 1 1.19521701 1.00000000 +# BASIS="Ahlrichs pTZV" +# this basis has been constructed adding Ahlrichs polarization to Ahlrichs TZV +#Elements References +#-------- ---------- +#Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). +#H,He from VTZ +# HYDROGEN (5s) -> [3s] +# HYDROGEN (1p) +H Ahlrichs-pTZV + 4 + 1 0 0 3 1 + 34.06134100 0.00602520 + 5.12357460 0.04502109 + 1.16466260 0.20189726 + 1 0 0 1 1 + 0.32723041 1.00000000 + 1 0 0 1 1 + 0.10307241 1.00000000 + 1 1 1 1 1 + 0.80000000 1.00000000 +# HELIUM (5s) -> [3s] +# HELIUM (1p) +HE Ahlrichs-pTZV + 4 + 1 0 0 3 1 + 98.07832162 0.00758031 + 14.76440425 0.05484862 + 3.31858315 0.22074382 + 1 0 0 1 1 + 0.87413870 1.00000000 + 1 0 0 1 1 + 0.24459897 1.00000000 + 1 1 1 1 1 + 1.00000000 1.00000000 +# LITHIUM (11s) -> [5s] +# LITHIUM (1p) +LI Ahlrichs-pTZV + 6 + 1 0 0 6 1 + 6269.26280100 0.00020541 + 940.31612431 0.00159166 + 214.22107528 0.00828698 + 60.75984018 0.03385637 + 19.91515203 0.11103226 + 7.31715098 0.27449383 + 1 0 0 2 1 + 2.97246742 0.23792456 + 1.26398523 0.30765412 + 1 0 0 1 1 + 0.51427490 1.00000000 + 1 0 0 1 1 + 0.07703089 1.00000000 + 1 0 0 1 1 + 0.02893890 1.00000000 + 1 1 1 1 1 + 0.17000000 1.00000000 +# BERYLLIUM (11s) -> [5s] +# BERYLLIUM (2p) +BE Ahlrichs-pTZV + 7 + 1 0 0 6 1 + 4700.23656260 0.00023584 + 704.82845622 0.00182438 + 160.43110478 0.00939661 + 45.42534734 0.03690892 + 14.79833412 0.10897561 + 5.35124525 0.21694285 + 1 0 0 2 1 + 2.15420448 0.44695409 + 0.93363744 0.20866986 + 1 0 0 1 1 + 0.18791433 1.00000000 + 1 0 0 1 1 + 0.74648268 1.00000000 + 1 0 0 1 1 + 0.03265048 1.00000000 + 1 1 1 3 1 + 3.63169171 -0.02903400 + 0.71695694 -0.16877854 + 0.19541933 -0.51403420 + 1 1 1 1 1 + 0.06051547 1.00000000 +# BORON (11s,6p) -> [5s,3p] +# BORON (1d) +B Ahlrichs-pTZV + 9 + 1 0 0 6 1 + 8564.86606870 0.00022837 + 1284.15162630 0.00176826 + 292.27871604 0.00914071 + 82.77546918 0.03634264 + 27.01793927 0.11063458 + 9.81496197 0.23367344 + 1 0 0 2 1 + 3.93185591 0.41818778 + 1.65955997 0.22325474 + 1 0 0 1 1 + 0.35762965 1.00000000 + 1 0 0 1 1 + 0.14246277 1.00000000 + 1 0 0 1 1 + 0.06056059 1.00000000 + 1 1 1 4 1 + 22.45387580 0.00502656 + 5.10450583 0.03280174 + 1.49860813 0.13151231 + 0.50927831 0.33197168 + 1 1 1 1 1 + 0.18147078 1.00000000 + 1 1 1 1 1 + 0.06462189 1.00000000 + 1 2 2 1 1 + 0.50000000 1.00000000 +# CARBON (11s,6p) -> [5s,3p] +# CARBON (1d) +C Ahlrichs-pTZV + 9 + 1 0 0 6 1 + 13575.34968200 0.00022246 + 2035.23336800 0.00172327 + 463.22562359 0.00892557 + 131.20019598 0.03572798 + 42.85301589 0.11076260 + 15.58418577 0.24295628 + 1 0 0 2 1 + 6.20671385 0.41440263 + 2.57648965 0.23744969 + 1 0 0 1 1 + 0.57696339 1.00000000 + 1 0 0 1 1 + 0.22972831 1.00000000 + 1 0 0 1 1 + 0.09516444 1.00000000 + 1 1 1 4 1 + 34.69723224 0.00533337 + 7.95826228 0.03586411 + 2.37808269 0.14215873 + 0.81433208 0.34270472 + 1 1 1 1 1 + 0.28887547 1.00000000 + 1 1 1 1 1 + 0.10056824 1.00000000 + 1 2 2 1 1 + 0.80000000 1.00000000 +# NITROGEN (11s,6p) -> [5s,3p] +# NITROGEN (1d) +N Ahlrichs-pTZV + 9 + 1 0 0 6 1 + 19730.80064700 0.00021888 + 2957.89587450 0.00169607 + 673.22133595 0.00879546 + 190.68249494 0.03535938 + 62.29544190 0.11095789 + 22.65416118 0.24982973 + 1 0 0 2 1 + 8.97914774 0.40623896 + 3.68630024 0.24338217 + 1 0 0 1 1 + 0.84660077 1.00000000 + 1 0 0 1 1 + 0.33647134 1.00000000 + 1 0 0 1 1 + 0.13647654 1.00000000 + 1 1 1 4 1 + 49.20038051 0.00555524 + 11.34679054 0.03805238 + 3.42739724 0.14953671 + 1.17855251 0.34949305 + 1 1 1 1 1 + 0.41642205 1.00000000 + 1 1 1 1 1 + 0.14260826 1.00000000 + 1 2 2 1 1 + 1.00000000 1.00000000 +# OXYGEN (11s,6p) -> [5s,3p] +# OXYGEN (1d) +O Ahlrichs-pTZV + 9 + 1 0 0 6 1 + 27032.38263100 0.00021726 + 4052.38713920 0.00168387 + 922.32722710 0.00873956 + 261.24070989 0.03523997 + 85.35464135 0.11153519 + 31.03503524 0.25588954 + 1 0 0 2 1 + 12.26086073 0.39768731 + 4.99870760 0.24627849 + 1 0 0 1 1 + 1.17031082 1.00000000 + 1 0 0 1 1 + 0.46474741 1.00000000 + 1 0 0 1 1 + 0.18504536 1.00000000 + 1 1 1 4 1 + 63.27495480 0.00606851 + 14.62704938 0.04191258 + 4.45012235 0.16153841 + 1.52757996 0.35706951 + 1 1 1 1 1 + 0.52935118 1.00000000 + 1 1 1 1 1 + 0.17478421 1.00000000 + 1 2 2 1 1 + 1.20000000 1.00000000 +# FLUORINE (11s,6p) -> [5s,3p] +# FLUORINE (1d) +F Ahlrichs-pTZV + 9 + 1 0 0 6 1 + 35479.10044100 0.00021545 + 5318.47289830 0.00167007 + 1210.48109750 0.00867332 + 342.85518140 0.03504993 + 112.01943181 0.11165320 + 40.71474025 0.25988507 + 1 0 0 2 1 + 16.03967811 0.39422967 + 6.50381867 0.24998239 + 1 0 0 1 1 + 1.54404775 1.00000000 + 1 0 0 1 1 + 0.61223453 1.00000000 + 1 0 0 1 1 + 0.24027980 1.00000000 + 1 1 1 4 1 + 80.23390048 0.00636860 + 18.59401074 0.04430314 + 5.68679027 0.16867249 + 1.95110063 0.36166346 + 1 1 1 1 1 + 0.66970211 1.00000000 + 1 1 1 1 1 + 0.21651300 1.00000000 + 1 2 2 1 1 + 1.40000000 1.00000000 +# NEON (11s,6p) -> [5s,3p] +# NEON (1d) +NE Ahlrichs-pTZV + 9 + 1 0 0 6 1 + 45069.46402200 0.00021687 + 6755.97686560 0.00168127 + 1537.65028640 0.00873561 + 435.51697667 0.03536127 + 142.28655638 0.11321521 + 51.69215380 0.26654653 + 1 0 0 2 1 + 20.31587049 0.39631960 + 8.20219426 0.25582811 + 1 0 0 1 1 + 1.96812763 1.00000000 + 1 0 0 1 1 + 0.77904756 1.00000000 + 1 0 0 1 1 + 0.30229502 1.00000000 + 1 1 1 4 1 + 99.78299603 0.00655692 + 23.17612410 0.04588801 + 7.11639459 0.17331288 + 2.44187114 0.36475268 + 1 1 1 1 1 + 0.83389606 1.00000000 + 1 1 1 1 1 + 0.26607311 1.00000000 + 1 2 2 1 1 + 1.88800000 1.00000000 +# SODIUM (14s,6p) -> [5s,2p] +# SODIUM (1p) +NA Ahlrichs-pTZV + 8 + 1 0 0 7 1 + 26041.10992700 0.00061806 + 3906.12685480 0.00477486 + 888.97454993 0.02447168 + 251.45497961 0.09475539 + 81.65014351 0.26867497 + 28.90415840 0.47925475 + 10.62578293 0.33248591 + 1 0 0 3 1 + 53.76941018 0.01952773 + 16.30824302 0.09264801 + 2.37303841 -0.39938670 + 1 0 0 2 1 + 0.95730773 1.64285954 + 0.40806461 0.55692597 + 1 0 0 1 1 + 0.04996758 1.00000000 + 1 0 0 1 1 + 0.01926862 1.00000000 + 1 1 1 5 1 + 138.07979989 0.00579519 + 32.23270039 0.04162085 + 9.98160754 0.16281917 + 3.48220339 0.36011785 + 1.22991346 0.44858980 + 1 1 1 1 1 + 0.41743959 1.00000000 + 1 1 1 1 1 + 0.05200000 1.00000000 +# MAGNESIUM (14s,6p) -> [5s,2p] +# MAGNESIUM (1p) +MG Ahlrichs-pTZV + 8 + 1 0 0 7 1 + 31438.34955500 0.00060912 + 4715.51533540 0.00470662 + 1073.16292470 0.02413582 + 303.57238768 0.09362896 + 98.62625104 0.26646742 + 34.94380842 0.47890930 + 12.85978520 0.33698490 + 1 0 0 3 1 + 64.87691300 0.01918089 + 19.72552078 0.09091370 + 2.89518043 -0.39563756 + 1 0 0 2 1 + 1.19604547 1.68276034 + 0.54329451 0.52141092 + 1 0 0 1 1 + 0.10099104 1.00000000 + 1 0 0 1 1 + 0.03686573 1.00000000 + 1 1 1 5 1 + 179.87189612 0.00537995 + 42.12006938 0.03931801 + 13.12050303 0.15740129 + 4.62575036 0.35919094 + 1.66952110 0.45533379 + 1 1 1 1 1 + 0.58551012 1.00000000 + 1 1 1 1 1 + 0.18914796 1.00000000 +# ALUMINUM (14s,9p) -> [5s,4p] +# ALUMINUM (1d) +AL Ahlrichs-pTZV + 10 + 1 0 0 7 1 + 37792.55077200 0.00057048 + 5668.06821650 0.00440930 + 1289.85828410 0.02263097 + 364.86596028 0.08802564 + 118.57631515 0.25223702 + 42.02486760 0.45960547 + 15.49950163 0.33277886 + 1 0 0 3 1 + 75.20802660 0.01925056 + 23.03140897 0.08790674 + 3.63487976 -0.34246705 + 1 0 0 2 1 + 1.60650500 1.51062661 + 0.76103395 0.58071016 + 1 0 0 1 1 + 0.16556709 1.00000000 + 1 0 0 1 1 + 0.06004158 1.00000000 + 1 1 1 6 1 + 452.52303192 0.00231108 + 107.08195049 0.01856864 + 34.13102125 0.08721624 + 12.58703743 0.26902102 + 4.98119197 0.52128324 + 2.00703509 0.60271687 + 1 1 1 1 1 + 0.80083714 1.00000000 + 1 1 1 1 1 + 0.20178927 1.00000000 + 1 1 1 1 1 + 0.05789555 1.00000000 + 1 2 2 1 1 + 0.30000000 1.00000000 +# SILICON (14s,9p) -> [5s,4p] +# SILICON (1d) +SI Ahlrichs-pTZV + 10 + 1 0 0 7 1 + 44773.35807800 0.00055915 + 6717.19921040 0.00432060 + 1528.89603250 0.02218710 + 432.54746585 0.08648925 + 140.61505226 0.24939890 + 49.85763672 0.46017197 + 18.43497489 0.34250237 + 1 0 0 3 1 + 86.53388611 0.02130006 + 26.62460685 0.09467614 + 4.49530572 -0.32616265 + 1 0 0 2 1 + 2.10350457 1.39808039 + 1.01060949 0.63865787 + 1 0 0 1 1 + 0.23701751 1.00000000 + 1 0 0 1 1 + 0.08570341 1.00000000 + 1 1 1 6 1 + 394.47503628 0.00262857 + 93.13768310 0.02055626 + 29.51960874 0.09207026 + 10.78166379 0.25565890 + 4.16265748 0.42111707 + 1.62479730 0.34401746 + 1 1 1 1 1 + 0.54306660 1.00000000 + 1 1 1 1 1 + 0.20582074 1.00000000 + 1 1 1 1 1 + 0.07005349 1.00000000 + 1 2 2 1 1 + 0.35000000 1.00000000 +# PHOSPHORUS (14s,9p) -> [5s,4p] +# PHOSPHORUS (1d) +P Ahlrichs-pTZV + 10 + 1 0 0 7 1 + 52426.99923300 0.00055207 + 7863.26605520 0.00426786 + 1789.52273330 0.02193153 + 506.27300165 0.08566717 + 164.60698546 0.24840687 + 58.39191872 0.46336754 + 21.64366320 0.35350558 + 1 0 0 3 1 + 99.01383762 0.02189568 + 30.55043982 0.09565047 + 5.45370877 -0.29454270 + 1 0 0 2 1 + 2.65033626 1.32943812 + 1.27266889 0.66109396 + 1 0 0 1 1 + 0.31645005 1.00000000 + 1 0 0 1 1 + 0.11417467 1.00000000 + 1 1 1 6 1 + 472.27219248 0.00257106 + 111.58882756 0.02025030 + 35.44593642 0.09158072 + 12.99077688 0.25749454 + 5.04862217 0.42862900 + 1.99340496 0.34359818 + 1 1 1 1 1 + 0.66527284 1.00000000 + 1 1 1 1 1 + 0.25516832 1.00000000 + 1 1 1 1 1 + 0.09035776 1.00000000 + 1 2 2 1 1 + 0.45000000 1.00000000 +# SULFUR (14s,9p) -> [5s,4p] +# SULFUR (1d) +S Ahlrichs-pTZV + 10 + 1 0 0 7 1 + 60700.92810400 0.00054696 + 9102.61068540 0.00422972 + 2071.41660090 0.02174782 + 586.02476821 0.08510005 + 190.55395021 0.24799128 + 67.63038426 0.46703640 + 25.12730691 0.36434588 + 1 0 0 3 1 + 112.57463010 0.02167004 + 34.79555422 0.09360230 + 6.51155562 -0.26068001 + 1 0 0 2 1 + 3.23990323 1.28420894 + 1.54771609 0.66036417 + 1 0 0 1 1 + 0.40541030 1.00000000 + 1 0 0 1 1 + 0.14550651 1.00000000 + 1 1 1 6 1 + 564.36716027 0.00247968 + 133.42624379 0.01967793 + 42.46827119 0.08998001 + 15.61652758 0.25705881 + 6.10939885 0.43515167 + 2.44041602 0.34883241 + 1 1 1 1 1 + 0.83882201 1.00000000 + 1 1 1 1 1 + 0.31288747 1.00000000 + 1 1 1 1 1 + 0.10770109 1.00000000 + 1 2 2 1 1 + 0.55000000 1.00000000 +# CHLORINE (14s,9p) -> [5s,4p] +# CHLORINE (1d) +CL Ahlrichs-pTZV + 10 + 1 0 0 7 1 + 69507.99094500 0.00054315 + 10426.15688000 0.00419905 + 2373.23340610 0.02159214 + 671.56420071 0.08459885 + 218.41999790 0.24757250 + 77.57224971 0.47016930 + 28.88881528 0.37436371 + 1 0 0 3 1 + 127.10527185 0.02518217 + 39.33958296 0.10786112 + 7.67406800 -0.27408822 + 1 0 0 2 1 + 3.87456276 1.32138750 + 1.83858326 0.68636955 + 1 0 0 1 1 + 0.50229058 1.00000000 + 1 0 0 1 1 + 0.17962723 1.00000000 + 1 1 1 6 1 + 666.50423284 0.00236327 + 157.64241690 0.01887930 + 50.26252098 0.08720634 + 18.53607811 0.25285613 + 7.29405328 0.43507155 + 2.94332490 0.35026513 + 1 1 1 1 1 + 1.04049708 1.00000000 + 1 1 1 1 1 + 0.38456415 1.00000000 + 1 1 1 1 1 + 0.13069643 1.00000000 + 1 2 2 1 1 + 0.65000000 1.00000000 +# ARGON (14s,9p) -> [5s,4p] +# ARGON (1d) +AR Ahlrichs-pTZV + 10 + 1 0 0 7 1 + 79111.42299800 0.00051029 + 11864.74600900 0.00394630 + 2700.16429730 0.02030707 + 763.95943485 0.07969183 + 248.45150561 0.23420624 + 88.28358100 0.44833849 + 32.94860707 0.36408167 + 1 0 0 3 1 + 142.55358000 0.02638741 + 44.16368801 0.11226434 + 8.95249950 -0.26178922 + 1 0 0 2 1 + 4.55469209 1.30024850 + 2.14440790 0.67197237 + 1 0 0 1 1 + 0.60708777 1.00000000 + 1 0 0 1 1 + 0.21651432 1.00000000 + 1 1 1 6 1 + 776.77541998 0.00220280 + 183.80107018 0.01769418 + 58.69400317 0.08243129 + 21.70159170 0.24207279 + 8.58214896 0.42263558 + 3.49226792 0.34151806 + 1 1 1 1 1 + 1.26374270 1.00000000 + 1 1 1 1 1 + 0.46607870 1.00000000 + 1 1 1 1 1 + 0.15766003 1.00000000 + 1 2 2 1 1 + 0.96900000 1.00000000 +# POTASSIUM (17s,10p) -> [6s,3p] +# POTASSIUM (1p) +K Ahlrichs-pTZV + 10 + 1 0 0 8 1 + 153976.18325000 0.00023663 + 23082.49767200 0.00183429 + 5253.23447450 0.00953105 + 1486.95501330 0.03863841 + 484.06333726 0.12480769 + 173.56653980 0.29278861 + 67.11638146 0.40633426 + 26.33950205 0.20077216 + 1 0 0 4 1 + 172.87693567 -0.02420096 + 53.05864906 -0.11553095 + 7.92127540 0.57455545 + 3.21088805 0.57023185 + 1 0 0 2 1 + 4.56620709 -0.22615763 + 0.70209907 0.75528392 + 1 0 0 1 1 + 0.28258943 1.00000000 + 1 0 0 1 1 + 0.03580582 1.00000000 + 1 0 0 1 1 + 0.01581921 1.00000000 + 1 1 1 6 1 + 728.18449873 0.00261507 + 172.13265061 0.02067363 + 54.82984707 0.09320560 + 20.16626649 0.25436518 + 7.86107288 0.39131133 + 3.11052131 0.22481346 + 1 1 1 3 1 + 11.75733749 -0.02577729 + 1.51396174 0.57359429 + 0.58328592 1.07983200 + 1 1 1 1 1 + 0.21570478 1.00000000 + 1 1 1 1 1 + 0.04173700 1.00000000 +# CALCIUM (17s,10p) -> [6s,3p] +# CALCIUM (1p) +CA Ahlrichs-pTZV + 10 + 1 0 0 8 1 + 172517.32685000 0.00023318 + 25861.51927500 0.00180765 + 5885.66186680 0.00939438 + 1665.97300310 0.03810841 + 542.36718148 0.12331204 + 194.57803492 0.29004471 + 75.30359764 0.40587151 + 29.57406259 0.20398411 + 1 0 0 4 1 + 191.20074660 -0.02441976 + 58.84029988 -0.11547027 + 8.96425408 0.56356637 + 3.68569605 0.56709683 + 1 0 0 2 1 + 5.24642897 -0.22825334 + 0.84862622 0.72625219 + 1 0 0 1 1 + 0.36743301 1.00000000 + 1 0 0 1 1 + 0.06682158 1.00000000 + 1 0 0 1 1 + 0.02675973 1.00000000 + 1 1 1 6 1 + 836.97262058 0.00252583 + 197.93040142 0.02007651 + 63.13555805 0.09130299 + 23.28268717 0.25247030 + 9.11764449 0.39426326 + 3.63361201 0.23011559 + 1 1 1 3 1 + 13.49416312 -0.02649502 + 1.81392598 0.55088108 + 0.71981826 1.02806166 + 1 1 1 1 1 + 0.27629577 1.00000000 + 1 1 1 1 1 + 0.07497900 1.00000000 +# SCANDIUM (17s,10p,6d) -> [6s,3p,3d] +# SCANDIUM (1p) +SC Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 191612.91874000 0.00023076 + 28723.85036300 0.00178903 + 6537.01164900 0.00929904 + 1850.30971710 0.03773944 + 602.38855156 0.12227148 + 216.17324766 0.28814821 + 83.71251788 0.40517543 + 32.90870719 0.20566020 + 1 0 0 4 1 + 211.34393234 -0.02452799 + 65.12892014 -0.11570158 + 10.03431153 0.55995283 + 4.15968846 0.56087765 + 1 0 0 2 1 + 6.00090416 -0.22840494 + 0.98255784 0.71948970 + 1 0 0 1 1 + 0.42483193 1.00000000 + 1 0 0 1 1 + 0.07718546 1.00000000 + 1 0 0 1 1 + 0.03014722 1.00000000 + 1 1 1 6 1 + 947.34122823 0.00247372 + 224.09699732 0.01974297 + 71.56033488 0.09035715 + 26.44482449 0.25201603 + 10.39379829 0.39675536 + 4.16063046 0.23208625 + 1 1 1 3 1 + 15.56573714 -0.02712942 + 2.11215449 0.55109257 + 0.84184709 1.00906358 + 1 1 1 1 1 + 0.32297543 1.00000000 + 1 2 2 4 1 + 30.98939099 0.01190284 + 8.69054651 0.06765586 + 2.95202563 0.21332540 + 1.07619107 0.38391076 + 1 2 2 1 1 + 0.38338915 1.00000000 + 1 2 2 1 1 + 0.12534686 1.00000000 + 1 1 1 1 1 + 0.08974800 1.00000000 +# TITANIUM (17s,10p,6d) -> [6s,3p,3d] +# TITANIUM (1p) +TI Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 211575.69025000 0.00023318 + 31714.94505800 0.00180797 + 7217.54765430 0.00939843 + 2042.93942470 0.03815685 + 665.12896208 0.12374757 + 238.74942264 0.29208551 + 92.50869100 0.41226801 + 36.40391921 0.21090534 + 1 0 0 4 1 + 232.72624607 -0.02492014 + 71.79120971 -0.11746490 + 11.15853462 0.56503342 + 4.65481354 0.56211102 + 1 0 0 2 1 + 6.80346292 -0.23011426 + 1.12010764 0.72103187 + 1 0 0 1 1 + 0.48080119 1.00000000 + 1 0 0 1 1 + 0.08515727 1.00000000 + 1 0 0 1 1 + 0.03265748 1.00000000 + 1 1 1 6 1 + 1063.14747320 0.00246908 + 251.56507061 0.01977335 + 80.40855485 0.09098798 + 29.76819327 0.25559900 + 11.73683056 0.40489387 + 4.71423752 0.23693403 + 1 1 1 3 1 + 17.79680370 -0.02787864 + 2.42726987 0.55672915 + 0.96823446 1.00554473 + 1 1 1 1 1 + 0.37056694 1.00000000 + 1 2 2 4 1 + 37.71338472 0.01151384 + 10.69293118 0.06724634 + 3.67284470 0.21484208 + 1.35885903 0.38890893 + 1 2 2 1 1 + 0.49213295 1.00000000 + 1 2 2 1 1 + 0.16330521 1.00000000 + 1 1 1 1 1 + 0.10156100 1.00000000 +# VANADIUM (17s,10p,6d) -> [6s,3p,3d] +# VANADIUM (1p) +V Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 232340.65058000 0.00023072 + 34828.84117000 0.00178882 + 7926.54486910 0.00929925 + 2243.77330460 0.03776146 + 730.59322944 0.12255910 + 262.32219631 0.28963509 + 101.70403805 0.41004703 + 40.06478462 0.21113611 + 1 0 0 4 1 + 255.24014968 -0.02445812 + 78.80464696 -0.11527205 + 12.34059895 0.55174749 + 5.17420192 0.54504528 + 1 0 0 2 1 + 7.65138945 -0.22967638 + 1.26397599 0.71683769 + 1 0 0 1 1 + 0.53861762 1.00000000 + 1 0 0 1 1 + 0.09271930 1.00000000 + 1 0 0 1 1 + 0.03499806 1.00000000 + 1 1 1 6 1 + 1184.23691510 0.00244498 + 280.23075192 0.01964345 + 89.64362714 0.09079695 + 33.24241125 0.25650768 + 13.14451445 0.40815394 + 5.29485341 0.23860378 + 1 1 1 3 1 + 20.17558685 -0.02824149 + 2.76058652 0.55574636 + 1.10089009 0.99319919 + 1 1 1 1 1 + 0.42013311 1.00000000 + 1 2 2 4 1 + 43.86113486 0.01148717 + 12.51602189 0.06824715 + 4.33138550 0.21837784 + 1.61388558 0.39245212 + 1 2 2 1 1 + 0.58749574 1.00000000 + 1 2 2 1 1 + 0.19515723 1.00000000 + 1 1 1 1 1 + 0.11124800 1.00000000 +# CHROMIUM (17s,10p,6d) -> [6s,3p,3d] +# CHROMIUM (1p) +CR Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 254477.80704000 0.00023387 + 38131.79705400 0.00181426 + 8675.29306070 0.00943639 + 2455.00998480 0.03834364 + 799.16217787 0.12459195 + 286.90021489 0.29489696 + 111.25413232 0.41846150 + 43.86415264 0.21633763 + 1 0 0 4 1 + 279.32669173 -0.02345091 + 86.27473238 -0.11080370 + 13.55575611 0.53028966 + 5.69781128 0.51603517 + 1 0 0 2 1 + 8.56365826 -0.38109546 + 1.39882968 1.19915914 + 1 0 0 1 1 + 0.57288171 1.00000000 + 1 0 0 1 1 + 0.09009617 1.00000000 + 1 0 0 1 1 + 0.03412589 1.00000000 + 1 1 1 6 1 + 1306.43988640 0.00242773 + 309.25311441 0.01954404 + 98.99627396 0.09065179 + 36.75691645 0.25699279 + 14.56665708 0.40935505 + 5.87399374 0.23729389 + 1 1 1 3 1 + 22.89099970 -0.02816603 + 3.08550018 0.56034120 + 1.21323291 0.98119020 + 1 1 1 1 1 + 0.44931681 1.00000000 + 1 2 2 4 1 + 43.72007448 0.01362296 + 12.39124265 0.07893518 + 4.26394420 0.23833840 + 1.55252218 0.39526851 + 1 2 2 1 1 + 0.53761929 1.00000000 + 1 2 2 1 1 + 0.16493173 1.00000000 + 1 1 1 1 1 + 0.12067500 1.00000000 +# MANGANESE (17s,10p,6d) -> [6s,3p,3d] +# MANGANESE (1p) +MN Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 277185.00153000 0.00022838 + 41550.76989000 0.00177077 + 9455.97001520 0.00920772 + 2676.52064820 0.03741597 + 871.46687530 0.12164861 + 312.98306420 0.28824392 + 121.44454051 0.41041601 + 47.92259883 0.21372375 + 1 0 0 4 1 + 303.66723163 -0.02458993 + 93.88140319 -0.11602608 + 14.87942121 0.55112060 + 6.28652007 0.53707561 + 1 0 0 2 1 + 9.48585913 -0.22889263 + 1.56987062 0.71196170 + 1 0 0 1 1 + 0.65903214 1.00000000 + 1 0 0 1 1 + 0.10686292 1.00000000 + 1 0 0 1 1 + 0.03926744 1.00000000 + 1 1 1 6 1 + 1444.79781820 0.00239941 + 342.06551197 0.01936929 + 109.58400891 0.09023611 + 40.74798817 0.25745468 + 16.18862657 0.41272352 + 6.54845060 0.24087700 + 1 1 1 3 1 + 25.35708644 -0.02870717 + 3.48301688 0.55208101 + 1.38588009 0.97226901 + 1 1 1 1 1 + 0.52555095 1.00000000 + 1 2 2 4 1 + 56.56318912 0.01154325 + 16.27873471 0.07029985 + 5.69642739 0.22450771 + 2.14111479 0.39703065 + 1 2 2 1 1 + 0.78291802 1.00000000 + 1 2 2 1 1 + 0.25952311 1.00000000 + 1 1 1 1 1 + 0.12765000 1.00000000 +# IRON (17s,10p,6d) -> [6s,3p,3d] +# IRON (1p) +FE Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 300784.84637000 0.00022806 + 45088.97055700 0.00176818 + 10262.51631700 0.00919271 + 2905.28972930 0.03735550 + 946.11487137 0.12151108 + 339.87832894 0.28818881 + 131.94425588 0.41126613 + 52.11149408 0.21518584 + 1 0 0 4 1 + 329.48839267 -0.02474522 + 101.92332739 -0.11683089 + 16.24046274 0.55293621 + 6.88406758 0.53601640 + 1 0 0 2 1 + 10.47069378 -0.22912709 + 1.73600396 0.71159320 + 1 0 0 1 1 + 0.72577289 1.00000000 + 1 0 0 1 1 + 0.11595528 1.00000000 + 1 0 0 1 1 + 0.04196823 1.00000000 + 1 1 1 6 1 + 1585.39599700 0.00237940 + 375.38006499 0.01925315 + 120.31816501 0.09002184 + 44.78874903 0.25798172 + 17.82927858 0.41492650 + 7.22471538 0.24207475 + 1 1 1 3 1 + 28.14321976 -0.02904176 + 3.87432414 0.55312260 + 1.54107523 0.96771137 + 1 1 1 1 1 + 0.58285615 1.00000000 + 1 2 2 4 1 + 61.99667503 0.01197197 + 17.87373255 0.07321014 + 6.27447829 0.23103094 + 2.35523372 0.39910706 + 1 2 2 1 1 + 0.85432240 1.00000000 + 1 2 2 1 1 + 0.27869254 1.00000000 + 1 1 1 1 1 + 0.13491500 1.00000000 +# COBALT (17s,10p,6d) -> [6s,3p,3d] +# COBALT (1p) +CO Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 325817.01553000 0.00022568 + 48839.63645300 0.00174994 + 11114.93730700 0.00910031 + 3146.16036420 0.03699626 + 1024.43784650 0.12044270 + 368.02508816 0.28598732 + 142.91229205 0.40908312 + 56.48264921 0.21500146 + 1 0 0 4 1 + 356.40298318 -0.02476706 + 110.31165215 -0.11702139 + 17.65963483 0.55215522 + 7.50590305 0.53246877 + 1 0 0 2 1 + 11.50180718 -0.22942470 + 1.90819946 0.71180934 + 1 0 0 1 1 + 0.79396697 1.00000000 + 1 0 0 1 1 + 0.12444449 1.00000000 + 1 0 0 1 1 + 0.04444465 1.00000000 + 1 1 1 6 1 + 1731.13691440 0.00239058 + 409.91750438 0.01938300 + 131.45648578 0.09090545 + 48.98743971 0.26146682 + 19.53707899 0.42157265 + 7.92872816 0.24571814 + 1 1 1 3 1 + 31.07601758 -0.02943807 + 4.28351807 0.55615568 + 1.70229216 0.96772195 + 1 1 1 1 1 + 0.64202909 1.00000000 + 1 2 2 4 1 + 68.14074524 0.01198385 + 19.68524102 0.07368854 + 6.93221288 0.23085497 + 2.60251257 0.39281059 + 1 2 2 1 1 + 0.94016837 0.49652611 + 1 2 2 1 1 + 0.30381458 0.32719933 + 1 1 1 1 1 + 0.14130800 1.00000000 +# NICKEL (17s,10p,6d) -> [6s,3p,3d] +# NICKEL (1p) +NI Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 351535.72935000 0.00022529 + 52695.80928300 0.00174686 + 11992.46829300 0.00908500 + 3394.57766890 0.03694075 + 1105.35945850 0.12032820 + 397.14677769 0.28596715 + 154.27542974 0.40983020 + 61.01872378 0.21620643 + 1 0 0 4 1 + 384.45559739 -0.02465128 + 119.04879199 -0.11658505 + 19.13701222 0.54864127 + 8.15267186 0.52640051 + 1 0 0 2 1 + 12.57940864 -0.22797884 + 2.08708661 0.70703738 + 1 0 0 1 1 + 0.86432569 1.00000000 + 1 0 0 1 1 + 0.13283169 1.00000000 + 1 0 0 1 1 + 0.04684533 1.00000000 + 1 1 1 6 1 + 1883.09074860 0.00237483 + 445.95155320 0.01928946 + 143.08430815 0.09071821 + 53.37292072 0.26181414 + 21.32191936 0.42309150 + 8.66435620 0.24641686 + 1 1 1 3 1 + 34.14425521 -0.02967713 + 4.71224559 0.55616824 + 1.87092318 0.96357766 + 1 1 1 1 1 + 0.70370016 1.00000000 + 1 2 2 4 1 + 74.59160347 0.01207745 + 21.59063275 0.07463726 + 7.62461426 0.23236776 + 2.86322068 0.39042652 + 1 2 2 1 1 + 1.03110634 0.51501528 + 1 2 2 1 1 + 0.33060761 0.33962671 + 1 1 1 1 1 + 0.14658800 1.00000000 +# COPPER (17s,10p,6d) -> [6s,3p,3d] +# COPPER (1p) +CU Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 377518.79923000 0.00022812 + 56589.98431100 0.00176880 + 12878.71170600 0.00919935 + 3645.37521430 0.03741102 + 1187.00729450 0.12189874 + 426.46421902 0.28983901 + 165.70660164 0.41531872 + 65.59894271 0.21905799 + 1 0 0 4 1 + 414.41265811 -0.02468253 + 128.32056039 -0.11716827 + 20.62208975 0.55301316 + 8.78212260 0.52242719 + 1 0 0 2 1 + 13.74137201 -0.22736062 + 2.24312468 0.71761211 + 1 0 0 1 1 + 0.89370549 1.00000000 + 1 0 0 1 1 + 0.10836700 1.00000000 + 1 0 0 1 1 + 0.03880618 1.00000000 + 1 1 1 6 1 + 2034.75966920 0.00235248 + 481.90468106 0.01913407 + 154.67482963 0.09017111 + 57.74057697 0.26063285 + 23.09905281 0.42093486 + 9.38824786 0.24344615 + 1 1 1 3 1 + 37.59617121 -0.02899109 + 5.12406908 0.54919084 + 2.01199961 0.93793330 + 1 1 1 1 1 + 0.73860686 1.00000000 + 1 2 2 4 1 + 74.12946064 0.01436322 + 21.35984259 0.08662818 + 7.49952405 0.25631431 + 2.76013942 0.40374062 + 1 2 2 1 1 + 0.95362061 1.00000000 + 1 2 2 1 1 + 0.28420863 1.00000000 + 1 1 1 1 1 + 0.15506500 1.00000000 +# ZINC (17s,10p,6d) -> [6s,3p,3d] +# ZINC (1p) +ZN Ahlrichs-pTZV + 13 + 1 0 0 8 1 + 405924.31028000 0.00022442 + 60846.95573500 0.00174021 + 13847.34309200 0.00905133 + 3919.61585510 0.03681734 + 1276.35941670 0.12004850 + 458.67254435 0.28576058 + 178.28725246 0.41087462 + 70.61219284 0.21816962 + 1 0 0 4 1 + 443.88077950 -0.02493427 + 137.55875267 -0.11817956 + 22.26808348 0.55367318 + 9.52173106 0.52628935 + 1 0 0 2 1 + 14.87411407 -0.22929955 + 2.46475176 0.71135485 + 1 0 0 1 1 + 1.01132722 1.00000000 + 1 0 0 1 1 + 0.14919852 1.00000000 + 1 0 0 1 1 + 0.05144187 1.00000000 + 1 1 1 6 1 + 2205.35085340 0.00233562 + 522.35300699 0.01903102 + 167.73055542 0.08995576 + 62.67004537 0.26113249 + 25.10974946 0.42348448 + 10.22514268 0.24618927 + 1 1 1 3 1 + 40.71344252 -0.03002967 + 5.62470907 0.55575255 + 2.22799491 0.95581013 + 1 1 1 1 1 + 0.83354742 1.00000000 + 1 2 2 4 1 + 88.55431531 0.01272817 + 25.72152556 0.07939450 + 9.12783676 0.24491507 + 3.43123641 0.40390526 + 1 2 2 1 1 + 1.23089206 1.00000000 + 1 2 2 1 1 + 0.39031845 1.00000000 + 1 1 1 1 1 + 0.16245500 1.00000000 +# GALLIUM (17s,12p,6p) -> [6s,5p,2d] +# GALLIUM (1d) +GA Ahlrichs-pTZV + 14 + 1 0 0 8 1 + 435548.66254000 0.00023646 + 65289.58903100 0.00183353 + 14858.78425600 0.00953719 + 4205.97347290 0.03880341 + 1369.64164310 0.12661605 + 492.30348905 0.30175310 + 191.41923233 0.43543934 + 75.84055867 0.23282364 + 1 0 0 4 1 + 474.30810613 -0.02674371 + 147.10297560 -0.12654658 + 23.98259943 0.58840347 + 10.29823009 0.56324272 + 1 0 0 2 1 + 16.05038143 -0.24516440 + 2.69884688 0.74578050 + 1 0 0 1 1 + 1.14285887 1.00000000 + 1 0 0 1 1 + 0.20217652 1.00000000 + 1 0 0 1 1 + 0.07198015 1.00000000 + 1 1 1 6 1 + 2432.01710700 0.00224341 + 576.12049582 0.01834227 + 185.11584354 0.08727970 + 69.24657256 0.25684868 + 27.81810778 0.42398378 + 11.42022994 0.25701340 + 1 1 1 3 1 + 42.81966153 -0.01932652 + 6.38859010 0.31571387 + 2.66989933 0.57617793 + 1 1 1 1 1 + 1.07817838 1.00000000 + 1 1 1 1 1 + 0.22796559 1.00000000 + 1 1 1 1 1 + 0.06283623 1.00000000 + 1 2 2 5 1 + 103.92331829 0.01146461 + 30.37109439 0.07362575 + 10.87207810 0.23505107 + 4.15491380 0.40318564 + 1.53456591 0.40824748 + 1 2 2 1 1 + 0.51114264 1.00000000 + 1 2 2 1 1 + 0.20700000 1.00000000 +# GERMANIUM (17s,12p,6p) -> [6s,5p,2d] +# GERMANIUM (1d) +GE Ahlrichs-pTZV + 14 + 1 0 0 8 1 + 466115.00592000 0.00022487 + 69875.42076200 0.00174354 + 15903.27671600 0.00906915 + 4501.82334530 0.03690617 + 1466.05709240 0.12050168 + 527.07841728 0.28748642 + 205.00395074 0.41622322 + 81.25159607 0.22397846 + 1 0 0 4 1 + 505.74661282 -0.02518461 + 156.96593744 -0.11898930 + 25.76144818 0.54930136 + 11.10665469 0.52939309 + 1 0 0 2 1 + 17.27205910 -0.22854596 + 2.94382890 0.68377930 + 1 0 0 1 1 + 1.28391649 1.00000000 + 1 0 0 1 1 + 0.25873337 1.00000000 + 1 0 0 1 1 + 0.09352491 1.00000000 + 1 1 1 6 1 + 2633.93462410 0.00221439 + 624.00161628 0.01814090 + 200.58528404 0.08663218 + 75.09708153 0.25649021 + 30.21438847 0.42658611 + 12.44008757 0.26200527 + 1 1 1 3 1 + 45.98131600 -0.02032177 + 6.99456544 0.32013745 + 2.96860013 0.59051015 + 1 1 1 1 1 + 1.23209885 1.00000000 + 1 1 1 1 1 + 0.28981615 1.00000000 + 1 1 1 1 1 + 0.08556461 1.00000000 + 1 2 2 5 1 + 119.44887581 0.01058654 + 35.06291529 0.06960128 + 12.63692453 0.22807035 + 4.88886729 0.40301067 + 1.84531954 0.41304847 + 1 2 2 1 1 + 0.63571159 1.00000000 + 1 2 2 1 1 + 0.24600000 1.00000000 +# ARSENIC (17s,13p,6p) -> [6s,5p,2d] +# ARSENIC (1d) +AS Ahlrichs-pTZV + 14 + 1 0 0 8 1 + 498032.42158000 0.00022740 + 74656.86874300 0.00176328 + 16990.96000400 0.00917280 + 4809.62003210 0.03733783 + 1566.28870550 0.12199536 + 563.21360499 0.29137475 + 219.11179978 0.42326351 + 86.86606103 0.22921464 + 1 0 0 4 1 + 538.19512479 -0.02525420 + 167.14850224 -0.11915461 + 27.60551716 0.54628496 + 11.94785852 0.53001521 + 1 0 0 2 1 + 18.53802313 -0.23479188 + 3.20189857 0.69167053 + 1 0 0 1 1 + 1.43565221 1.00000000 + 1 0 0 1 1 + 0.31837805 1.00000000 + 1 0 0 1 1 + 0.11622632 1.00000000 + 1 1 1 6 1 + 2678.94215460 0.00233190 + 634.61765840 0.01904215 + 203.93967606 0.09022974 + 76.32389037 0.26169038 + 30.66412494 0.41857168 + 12.50505673 0.23447830 + 1 1 1 4 1 + 49.25622955 -0.02123554 + 7.72748915 0.30470207 + 3.54104935 0.52888373 + 1.69855855 0.37272251 + 1 1 1 1 1 + 0.76848071 1.00000000 + 1 1 1 1 1 + 0.30050823 -0.35023592 + 1 1 1 1 1 + 0.09819064 1.00000000 + 1 2 2 5 1 + 135.33289305 0.00992911 + 39.86021274 0.06656884 + 14.44642836 0.22275768 + 5.64329004 0.40309224 + 2.16681886 0.41671668 + 1 2 2 1 1 + 0.76514971 1.00000000 + 1 2 2 1 1 + 0.29300000 1.00000000 +# SELENIUM (17s,13p,6p) -> [6s,5p,2d] +# SELENIUM (1d) +SE Ahlrichs-pTZV + 14 + 1 0 0 8 1 + 531071.66696000 0.00024109 + 79603.04411700 0.00186964 + 18115.84424000 0.00972716 + 5127.89231940 0.03960479 + 1669.91308390 0.12948855 + 600.57534527 0.30959437 + 233.70021247 0.45115769 + 92.67244393 0.24579189 + 1 0 0 4 1 + 571.57513675 -0.02689571 + 177.63686375 -0.12670989 + 29.51776705 0.57699002 + 12.82439979 0.56369075 + 1 0 0 2 1 + 19.84823584 -0.25132416 + 3.47440185 0.72905417 + 1 0 0 1 1 + 1.59889108 1.00000000 + 1 0 0 1 1 + 0.38333469 1.00000000 + 1 0 0 1 1 + 0.14049742 1.00000000 + 1 1 1 6 1 + 2815.35005660 0.00255690 + 666.92558298 0.02087403 + 214.34213188 0.09877210 + 80.24668794 0.28471821 + 32.25108129 0.45003585 + 13.10643256 0.24416091 + 1 1 1 4 1 + 53.36610852 -0.02155846 + 8.18277772 0.32662311 + 3.62399457 0.57740499 + 1.63415914 0.34301321 + 1 1 1 1 1 + 0.58418320 1.00000000 + 1 1 1 1 1 + 0.23966269 1.00000000 + 1 1 1 1 1 + 0.08878513 1.00000000 + 1 2 2 5 1 + 151.82910279 0.00939703 + 44.83999252 0.06408650 + 16.32899951 0.21834238 + 6.43050576 0.40314790 + 2.50480252 0.41966491 + 1 2 2 1 1 + 0.90271148 1.00000000 + 1 2 2 1 1 + 0.33800000 1.00000000 +# BROMINE (17s,13p,6p) -> [6s,5p,2d] +# BROMINE (1d) +BR Ahlrichs-pTZV + 14 + 1 0 0 8 1 + 565073.25256000 0.00023660 + 84701.72317900 0.00183483 + 19276.27190000 0.00954658 + 5456.42845760 0.03887714 + 1776.95035000 0.12718314 + 639.19398276 0.30437662 + 248.78823961 0.44490940 + 98.67830549 0.24381643 + 1 0 0 4 1 + 606.07824568 -0.02652716 + 188.45598484 -0.12484585 + 31.49714451 0.56468684 + 13.73600832 0.55555269 + 1 0 0 2 1 + 21.20321277 -0.24940920 + 3.76164202 0.71213120 + 1 0 0 1 1 + 1.77359340 1.00000000 + 1 0 0 1 1 + 0.45197414 1.00000000 + 1 0 0 1 1 + 0.16613377 1.00000000 + 1 1 1 6 1 + 3019.69557230 0.00249710 + 715.35481126 0.02041927 + 229.98328751 0.09689715 + 86.16784462 0.28053901 + 34.66787080 0.44606390 + 14.11387031 0.24410074 + 1 1 1 4 1 + 57.08565308 -0.02185595 + 8.81938458 0.32707075 + 3.93403029 0.57855230 + 1.79988304 0.33570988 + 1 1 1 1 1 + 0.66899411 1.00000000 + 1 1 1 1 1 + 0.27136238 1.00000000 + 1 1 1 1 1 + 0.10083790 1.00000000 + 1 2 2 5 1 + 168.85370257 0.00896640 + 49.97794992 0.06206206 + 18.27491334 0.21474732 + 7.24556946 0.40335337 + 2.85623150 0.42208813 + 1 2 2 1 1 + 1.04596211 1.00000000 + 1 2 2 1 1 + 0.38900000 1.00000000 +# KRYPTON (17s,13p,6p) -> [6s,5p,2d] +# KRYPTON (1d) +KR Ahlrichs-pTZV + 14 + 1 0 0 8 1 + 600250.97575000 0.00023741 + 89976.65078100 0.00184102 + 20476.81422500 0.00957956 + 5796.15540780 0.03902065 + 1887.59131960 0.12772646 + 679.11458519 0.30596521 + 264.38244511 0.44857474 + 104.88368574 0.24722957 + 1 0 0 4 1 + 641.47370764 -0.02674528 + 199.57524820 -0.12571123 + 33.54546295 0.56483736 + 14.68395514 0.55972766 + 1 0 0 2 1 + 22.60310186 -0.25298772 + 4.06506830 0.70992160 + 1 0 0 1 1 + 1.96110271 1.00000000 + 1 0 0 1 1 + 0.52465148 1.00000000 + 1 0 0 1 1 + 0.19332400 1.00000000 + 1 1 1 6 1 + 3232.95896140 0.00248856 + 765.96442694 0.02037901 + 246.33940810 0.09697719 + 92.36528304 0.28199961 + 37.19950955 0.45116254 + 15.17216653 0.24917131 + 1 1 1 4 1 + 60.93132170 -0.02217360 + 9.47926006 0.32838463 + 4.25646863 0.58124997 + 1.97293138 0.32863542 + 1 1 1 1 1 + 0.76337109 1.00000000 + 1 1 1 1 1 + 0.30943626 0.55671931 + 1 1 1 1 1 + 0.11569704 1.00000000 + 1 2 2 5 1 + 186.41760904 0.00861203 + 55.27412435 0.06039441 + 20.28321912 0.21181332 + 8.08845370 0.40366293 + 3.22140339 0.42402861 + 1 2 2 1 1 + 1.19521701 1.00000000 + 1 2 2 1 1 + 0.44300000 1.00000000 # BASIS="aug-cc-pVDZ" #Elements References #-------- ---------- @@ -15112,3 +17940,2797 @@ I Sadlej-pVTZ 1 3 3 2 1 1.65958780 0.40825400 0.65265910 0.27508300 +# BASIS="Roos Augmented Double Zeta ANO" +#Elements References +#-------- ---------- +#H - Ne: P.O. Widmark, P.A. Malmqvist, B. Roos, Theor. Chim. Acta, 77, +# 291 (1990). +#Na - Ar: P.O. Widmark, B. J. Persson and B. Roos Theor. Chim. Acta, 79, +# 419 (1991). +#Sc - Zn: R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos, +# Theor. Chim. Acta, 92, 149 (1995). +# +# HYDROGEN (8s,4p) -> [3s,2p] +H Roos-ADZ-ANO + 2 + 1 0 0 8 3 + 188.61445000 0.00096390 -0.00131190 0.00242240 + 28.27659600 0.00749200 -0.01034510 0.02033820 + 6.42483000 0.03759540 -0.05049530 0.08963940 + 1.81504100 0.14339500 -0.20738550 0.44229070 + 0.59106300 0.34863630 -0.43508850 0.57571440 + 0.21214900 0.43829740 -0.02472970 -0.98028900 + 0.07989100 0.16510660 0.32252600 -0.67215380 + 0.02796200 0.02102290 0.70727540 1.14176850 + 1 1 1 4 2 + 2.30500000 0.11279020 -0.21086880 + 0.80675000 0.41850750 -0.59437960 + 0.28236200 0.47000770 0.08968890 + 0.09882700 0.18262600 0.86116340 +# HELIUM (9s,4p) -> [3s,2p] +HE Roos-ADZ-ANO + 2 + 1 0 0 9 3 + 1149.27050000 0.00035774 -0.00053060 0.00070544 + 172.04457000 0.00277289 -0.00403300 0.00705199 + 39.08046500 0.01429838 -0.02258040 0.03126037 + 11.03617300 0.05586749 -0.10262550 0.32197965 + 3.56415200 0.16336284 -0.45771141 1.00474880 + 1.24044300 0.33133146 -0.60596530 -1.29080400 + 0.44731600 0.41429728 0.57131336 -0.47258960 + 0.16420600 0.18903228 0.54758341 0.95308829 + 0.05747200 0.00515606 0.01165900 0.05061692 + 1 1 1 4 2 + 4.55000000 0.08926060 -0.18673500 + 1.59250000 0.38050238 -0.51173450 + 0.55737500 0.44912372 -0.19815060 + 0.19508100 0.27765440 0.99587976 +# LITHIUM (14s,9p,4d) -> [4s,3p,2d] +LI Roos-ADZ-ANO + 3 + 1 0 0 14 4 + 9497.93440000 0.00007470 -0.00001100 0.00000640 -0.00004010 + 1416.81120000 0.00058360 -0.00008570 0.00004890 -0.00031020 + 321.45994000 0.00306100 -0.00045070 0.00026580 -0.00164650 + 91.12416300 0.01260110 -0.00186300 0.00106850 -0.00663950 + 29.99989100 0.04234720 -0.00635750 0.00397710 -0.02266020 + 11.01763100 0.11475800 -0.01776730 0.01120300 -0.05824470 + 4.37280100 0.23936590 -0.03979680 0.03121890 -0.12226070 + 1.83125600 0.35759180 -0.07012820 0.06165080 -0.13524710 + 0.80226100 0.30337580 -0.10294690 0.15065020 -0.05426510 + 0.36264800 0.08637930 -0.09370780 0.18747830 0.08320130 + 0.11399500 0.00264390 0.22012880 -1.09410700 1.74793500 + 0.05123700 0.00121700 0.59337740 -0.29242230 -1.64630700 + 0.02246800 0.00056200 0.29452750 0.84809440 -0.74085420 + 0.00786000 0.00001970 0.02495030 0.44800090 1.30386500 + 1 1 1 9 3 + 13.11950400 0.00144900 -0.00232680 0.00948250 + 3.07742420 0.00799580 -0.01122420 0.06320780 + 1.09880050 0.02134850 -0.03446260 0.17514660 + 0.43577840 0.05011950 -0.03387750 0.57689390 + 0.18024320 0.19547390 -0.45445200 0.55635160 + 0.07613330 0.41911190 -0.49630840 -1.29108200 + 0.03254650 0.34816470 0.48858790 0.20705210 + 0.01401820 0.15059750 0.56023390 0.42867280 + 0.00490640 0.01570330 0.07028070 0.00433120 + 1 2 2 4 2 + 0.45000000 0.02237290 -0.03046180 + 0.15750000 0.37508790 -0.57345880 + 0.05512500 0.46891730 -0.27418710 + 0.01929380 0.36536290 0.95628830 +# BERYLLIUM (14s,9p,4d) -> [4s,3p,2d] +BE Roos-ADZ-ANO + 3 + 1 0 0 14 4 + 22628.59900000 0.00005330 -0.00001020 0.00001240 -0.00001630 + 3372.31810000 0.00041810 -0.00008040 0.00009760 -0.00010870 + 760.35040000 0.00222600 -0.00042810 0.00051670 -0.00072720 + 211.74048000 0.00956280 -0.00184870 0.00225260 -0.00232140 + 67.22346800 0.03481790 -0.00680080 0.00822820 -0.01240240 + 23.37217700 0.10594610 -0.02137190 0.02644130 -0.02509110 + 8.72137300 0.24566320 -0.05303520 0.06578970 -0.11646220 + 3.46809100 0.38607360 -0.10045770 0.13010640 -0.06311670 + 1.45214400 0.31037320 -0.13751390 0.19754920 -0.67003370 + 0.60861500 0.06389400 -0.06507040 0.07492650 1.22635800 + 0.25768600 -0.00153140 0.32457320 -1.38872200 1.07468780 + 0.10417600 0.00118250 0.61816430 0.15458290 -2.96245500 + 0.04242700 -0.00025210 0.20476750 1.02601810 1.56000350 + 0.01484900 0.00007380 0.00430350 0.02577770 0.28184410 + 1 1 1 9 3 + 33.71018400 0.00103780 -0.00121420 0.00258730 + 8.05764950 0.00660870 -0.00561260 0.02089540 + 2.83647140 0.02155900 -0.02547970 0.05737160 + 1.09996570 0.06087780 -0.01144150 0.26426850 + 0.44339640 0.20355730 -0.51385070 1.06476000 + 0.18222640 0.45796690 -0.49080920 -1.43630700 + 0.07572410 0.36859060 0.72214520 -0.05473260 + 0.03168540 0.06306410 0.43076220 0.77703460 + 0.01108990 0.00210970 0.00225560 -0.03205040 + 1 2 2 4 2 + 1.40000000 0.00667730 -0.01038680 + 0.49000000 0.24681340 0.89258070 + 0.17150000 0.65744630 -0.15070990 + 0.06002500 0.25351910 -0.68121650 +# BORON (14s,9p,4d) -> [4s,3p,2d] +B Roos-ADZ-ANO + 3 + 1 0 0 14 4 + 33360.21700000 0.00005830 -0.00001210 0.00001210 -0.00001800 + 4972.09520000 0.00045650 -0.00009500 0.00009450 -0.00012920 + 1125.64170000 0.00240890 -0.00050280 0.00049970 -0.00077710 + 316.49136000 0.01016310 -0.00212640 0.00211920 -0.00278200 + 102.00726000 0.03609550 -0.00767440 0.00765190 -0.01256000 + 36.29587300 0.10598100 -0.02321790 0.02340450 -0.03012700 + 13.97141000 0.23956540 -0.05694680 0.05811560 -0.11132910 + 5.74115600 0.37377260 -0.10625770 0.11167390 -0.10474970 + 2.49426800 0.30814650 -0.14576940 0.17056230 -0.45988410 + 1.11420200 0.07769280 -0.04302850 0.01726760 0.67401790 + 0.42154900 0.00147970 0.37194410 -0.99890440 1.50425190 + 0.16963300 0.00049910 0.56520900 -0.22657220 -2.47604300 + 0.06853500 -0.00002620 0.19212690 1.02945500 0.57766700 + 0.02398700 0.00002360 0.02191280 0.22137860 0.74299930 + 1 1 1 9 3 + 55.00000000 0.00101860 -0.00077760 0.00075900 + 13.36610100 0.00739580 -0.00577680 0.00591510 + 4.13539400 0.03225140 -0.02261340 0.01360090 + 1.48125600 0.09834640 -0.06968340 0.03206280 + 0.60213600 0.23180240 -0.25511460 0.62952610 + 0.25563600 0.34124360 -0.36077860 0.17326490 + 0.11115100 0.29329830 0.06123950 -0.89178530 + 0.04764800 0.16959510 0.29599380 -0.35355500 + 0.01667700 0.15075690 0.66292780 0.84690410 + 1 2 2 4 2 + 1.20000000 0.08034580 -0.12246280 + 0.42000000 0.42193580 -0.56047330 + 0.14700000 0.46391670 -0.08942600 + 0.05145000 0.28557340 0.90159380 +# CARBON (14s,9p,4d) -> [4s,3p,2d] +C Roos-ADZ-ANO + 3 + 1 0 0 14 4 + 50557.50100000 0.00005530 -0.00001200 0.00001190 -0.00001560 + 7524.78560000 0.00043430 -0.00009400 0.00009270 -0.00011400 + 1694.32760000 0.00231590 -0.00050280 0.00049890 -0.00067310 + 472.82279000 0.00987290 -0.00214760 0.00211800 -0.00253230 + 151.71075000 0.03521950 -0.00779420 0.00777840 -0.01090030 + 53.91874600 0.10419380 -0.02376340 0.02363280 -0.02778070 + 20.65931100 0.24127410 -0.06002350 0.06163060 -0.09587130 + 8.38397600 0.38401740 -0.11539850 0.11896800 -0.12478060 + 3.57701500 0.30823710 -0.15390090 0.18806210 -0.39324600 + 1.54711800 0.06830550 -0.01459460 -0.05403040 0.67960040 + 0.61301300 0.00077820 0.38958490 -0.98141370 1.19786900 + 0.24606800 0.00099050 0.53972910 -0.10967580 -1.89795200 + 0.09908700 -0.00008930 0.18840600 0.88473560 -0.00446140 + 0.03468000 0.00004710 0.02585750 0.29649830 1.01421480 + 1 1 1 9 3 + 83.33315500 0.00122410 -0.00114440 0.00146690 + 19.55761100 0.00943890 -0.00897960 0.01445530 + 6.08036500 0.04177440 -0.03784560 0.04663730 + 2.17931700 0.13183300 -0.12927080 0.23665370 + 0.86515000 0.27891190 -0.37840220 0.60887340 + 0.36194400 0.36686630 -0.26921370 -0.39177930 + 0.15474000 0.27905910 0.29175420 -0.87002290 + 0.06542900 0.13804810 0.54366980 0.42005050 + 0.02290000 0.03419500 0.26283080 0.57994970 + 1 2 2 4 2 + 1.90000000 0.09873120 -0.14550130 + 0.66500000 0.45296610 -0.50768090 + 0.23275000 0.43624570 -0.10156300 + 0.08146300 0.27192500 0.92519220 +# NITROGEN (14s,9p,4d) -> [4s,3p,2d] +N Roos-ADZ-ANO + 3 + 1 0 0 14 4 + 74761.71500000 0.00005020 -0.00001120 0.00000970 -0.00001210 + 11123.65400000 0.00039460 -0.00008780 0.00007650 -0.00009030 + 2512.68570000 0.00208850 -0.00046670 0.00040480 -0.00051790 + 703.77729000 0.00890790 -0.00199310 0.00173980 -0.00200460 + 225.47879000 0.03208840 -0.00730330 0.00634560 -0.00836000 + 79.61581000 0.09744740 -0.02282590 0.02014050 -0.02274400 + 30.23728300 0.23178950 -0.05922070 0.05240310 -0.07448660 + 12.26362200 0.37769110 -0.11561210 0.10665170 -0.11086000 + 5.26508600 0.31879170 -0.15650830 0.15833880 -0.29833890 + 2.33347100 0.08237820 -0.02310580 -0.00500510 0.32128220 + 0.90185600 0.00279050 0.37564760 -0.84187200 1.17102980 + 0.35833600 0.00024650 0.54576530 -0.15905630 -0.86495620 + 0.14109300 -0.00002890 0.21035430 0.59120260 -1.22379300 + 0.04938300 0.00000970 0.01278950 0.57660530 1.44458050 + 1 1 1 9 3 + 126.66657000 0.00114230 -0.00095650 0.00142010 + 29.83738900 0.00895910 -0.00757630 0.01254390 + 9.39403800 0.04053750 -0.03369470 0.05099130 + 3.40510400 0.12949010 -0.11334370 0.20571180 + 1.35000000 0.27678080 -0.30554980 0.54520410 + 0.55769600 0.36888890 -0.27339530 -0.15225420 + 0.23244900 0.29346190 0.20192520 -0.83771660 + 0.09426400 0.12846830 0.49253440 0.04965950 + 0.03299200 0.03905860 0.40980120 0.74594410 + 1 2 2 4 2 + 2.75000000 0.12053068 -0.17333210 + 0.96250000 0.50760685 -0.47399030 + 0.33687500 0.44539556 0.03678810 + 0.11790600 0.15876917 0.89316126 +# OXYGEN (14s,9p,4d) -> [4s,3p,2d] +O Roos-ADZ-ANO + 3 + 1 0 0 14 4 + 105374.95000000 0.00004590 -0.00001050 0.00000900 -0.00001090 + 15679.24000000 0.00036070 -0.00008250 0.00007050 -0.00008220 + 3534.54470000 0.00191980 -0.00044120 0.00037570 -0.00046750 + 987.36516000 0.00820670 -0.00188640 0.00161460 -0.00184650 + 315.97875000 0.02972570 -0.00695400 0.00593400 -0.00755850 + 111.65428000 0.09045580 -0.02172080 0.01878660 -0.02108680 + 42.69945100 0.21740540 -0.05685130 0.04946830 -0.06675110 + 17.39559600 0.36876570 -0.11396350 0.10303990 -0.10936730 + 7.43830900 0.33727980 -0.16202010 0.16205860 -0.27314310 + 3.22286200 0.09675050 -0.03338000 0.00093670 0.20971370 + 1.25387700 0.00256740 0.36550680 -0.82242510 1.20348070 + 0.49515500 0.00137460 0.55200310 -0.10179020 -0.67746940 + 0.19166500 -0.00014100 0.22363930 0.42539390 -1.42988400 + 0.06708300 0.00006830 0.00657450 0.68770280 1.48910680 + 1 1 1 9 3 + 200.00000000 0.00089330 -0.00083840 0.00126180 + 46.53336700 0.00736900 -0.00684910 0.01116280 + 14.62180900 0.03493920 -0.03285050 0.05183160 + 5.31306400 0.11529850 -0.11000600 0.19788450 + 2.10252500 0.25832310 -0.31352630 0.57076520 + 0.85022300 0.36962310 -0.31960110 -0.17892910 + 0.33759700 0.32387890 0.22172430 -0.89820770 + 0.12889200 0.14679890 0.56226160 0.26666430 + 0.04511200 0.03361270 0.30132510 0.62589940 + 1 2 2 4 2 + 3.75000000 0.12849340 -0.21820550 + 1.31250000 0.52118840 -0.48176950 + 0.45937500 0.43457840 0.13575950 + 0.16078100 0.14574090 0.82977340 +# FLUORINE (14s,9p,4d) -> [4s,3p,2d] +F Roos-ADZ-ANO + 3 + 1 0 0 14 4 + 103109.46000000 0.00006370 -0.00001480 0.00001510 -0.00001540 + 15281.00700000 0.00050280 -0.00011720 0.00011870 -0.00011600 + 3441.53920000 0.00266770 -0.00062390 0.00063630 -0.00065960 + 967.09483000 0.01120030 -0.00262800 0.00265990 -0.00255000 + 314.03534000 0.03909800 -0.00935030 0.00960680 -0.01023610 + 113.44230000 0.11226570 -0.02784900 0.02843360 -0.02676290 + 44.64472700 0.24720420 -0.06768800 0.07198310 -0.08293450 + 18.94287400 0.36803450 -0.12305420 0.13103930 -0.11416490 + 8.53274300 0.29086170 -0.15221800 0.20316170 -0.31608660 + 3.91940100 0.07810240 -0.00757940 -0.09159900 0.44872390 + 1.56815700 0.00354030 0.37593130 -1.00702500 1.16053510 + 0.62329000 0.00091570 0.54384820 0.01746270 -1.36957000 + 0.24086100 0.00007650 0.21277460 0.74900270 -0.60414010 + 0.08430100 0.00002050 0.00664220 0.34476920 1.29671020 + 1 1 1 9 3 + 245.33029000 0.00098800 -0.00097930 0.00140030 + 56.91900500 0.00829110 -0.00834100 0.01356230 + 17.60456800 0.04073900 -0.04074570 0.06060520 + 6.27499500 0.13533040 -0.14552660 0.26782200 + 2.44703000 0.28096370 -0.35562750 0.58183690 + 0.99506000 0.35883510 -0.25371630 -0.42803960 + 0.40397300 0.30381120 0.28087000 -0.79915710 + 0.15481000 0.13893790 0.56520350 0.46852140 + 0.05418400 0.02581860 0.23237080 0.48624410 + 1 2 2 4 2 + 5.00000000 0.13035590 -0.28336550 + 1.75000000 0.52550550 -0.53295890 + 0.61250000 0.44216400 0.33934740 + 0.21437500 0.12327470 0.67721890 +# NEON (14s,9p,4d) -> [4s,3p,2d] +NE Roos-ADZ-ANO + 3 + 1 0 0 14 4 + 166165.08000000 0.00004720 -0.00001110 0.00001380 -0.00001340 + 23107.52400000 0.00040070 -0.00009420 0.00011550 -0.00010150 + 5060.15390000 0.00219320 -0.00051800 0.00064920 -0.00065470 + 1384.61230000 0.00958760 -0.00226650 0.00276320 -0.00232050 + 436.51258000 0.03507340 -0.00845930 0.01073360 -0.01138250 + 153.47148000 0.10465170 -0.02604860 0.03183250 -0.02534250 + 59.38908700 0.23771230 -0.06535970 0.08719600 -0.10583830 + 24.86196700 0.36960610 -0.12226570 0.15298110 -0.09837220 + 11.01570400 0.30616090 -0.15857100 0.28479790 -0.52302700 + 4.96517500 0.08419850 -0.00602870 -0.19295490 1.12262340 + 1.93650300 0.00370350 0.38289570 -1.32258800 0.49014010 + 0.76572800 0.00096540 0.53886490 0.49012790 -1.73790500 + 0.29553800 0.00005400 0.21144870 0.75461750 0.39778720 + 0.10343800 0.00002680 0.00280490 0.06136710 0.89004130 + 1 1 1 9 3 + 234.94500000 0.00158260 -0.00221020 0.00339890 + 55.07738500 0.01257670 -0.01851140 0.03630470 + 17.38954900 0.05698650 -0.08152120 0.14392890 + 6.38953700 0.16812300 -0.29235700 0.73364640 + 2.54208200 0.30738600 -0.54030600 -0.10766930 + 1.03376400 0.35831120 0.09151550 -1.21431500 + 0.41878800 0.27869380 0.60908800 0.64108330 + 0.16462700 0.09521110 0.24352740 0.35686170 + 0.05761900 0.00210200 0.00713030 0.01895010 + 1 2 2 4 2 + 6.42000000 0.13708560 -0.42047260 + 2.24700000 0.54471000 -0.55929570 + 0.78645000 0.44972740 0.70000990 + 0.27525750 0.06537090 0.33900230 +# SODIUM (17s,12p,5d) -> [5s,4p,2d] +NA Roos-ADZ-ANO + 3 + 1 0 0 17 5 + 138773.72000000 0.00007636 -0.00001870 0.00000255 -0.00000230 0.00000364 + 20325.89900000 0.00052939 -0.00012910 0.00001760 -0.00001600 0.00002582 + 5878.60490000 0.00183722 -0.00045110 0.00006160 -0.00005530 0.00008615 + 2015.43730000 0.00653431 -0.00159820 0.00021769 -0.00019860 0.00032753 + 739.62658000 0.02092231 -0.00521350 0.00071184 -0.00063400 0.00100249 + 280.82116000 0.06426610 -0.01627270 0.00221369 -0.00199710 0.00347727 + 108.71501000 0.17089923 -0.04645830 0.00632867 -0.00546590 0.00977528 + 42.60157200 0.35610342 -0.11144450 0.01509121 -0.01276240 0.02880208 + 16.82981700 0.40213461 -0.18537340 0.02530901 -0.01876960 0.05266945 + 6.68644860 0.12746393 -0.06005440 0.00808949 -0.00747550 0.02852077 + 2.66748770 0.00061064 0.35924086 -0.05305070 0.03897469 -0.18124290 + 1.06746210 0.00338457 0.57207971 -0.11164110 0.08327536 -0.14683560 + 0.42818910 -0.00132870 0.22321420 -0.13831340 0.20560497 -0.33984270 + 0.17208010 0.00085748 -0.00502860 -0.02990100 -0.04683150 0.65955083 + 0.06925880 -0.00047610 0.00595957 0.44900485 -0.79823140 1.85913770 + 0.02790920 0.00022186 -0.00253770 0.47484493 -0.57595290 -3.55761200 + 0.01116330 -0.00006380 0.00078635 0.22905052 1.44086540 1.88655310 + 1 1 1 12 4 + 383.79172000 0.00102867 -0.00011860 0.00015162 -0.00018580 + 94.39807200 0.00743093 -0.00086340 0.00110681 -0.00115460 + 32.36150700 0.03273646 -0.00379970 0.00487773 -0.00606080 + 12.05435200 0.11687036 -0.01384260 0.01792042 -0.01828510 + 4.64171860 0.27753763 -0.03315040 0.04350073 -0.05598100 + 1.81728760 0.39800015 -0.04899740 0.06554272 -0.05672000 + 0.71827120 0.32331086 -0.04658270 0.07245938 -0.15067210 + 0.28558030 0.09433492 -0.03024570 0.09073829 -0.00335500 + 0.11399470 0.00109373 0.22294313 -0.76763740 1.54882680 + 0.04562920 0.00178158 0.50923252 -0.39771490 -1.89946400 + 0.01830100 -0.00069800 0.37196823 0.92303779 0.39892154 + 0.00732040 0.00022539 0.04475107 0.17065606 0.64929030 + 1 2 2 5 2 + 0.86260360 0.02177426 -0.01348600 + 0.34514180 -0.00721860 -0.00299870 + 0.13809690 0.33517471 -0.46667530 + 0.05525480 0.36379749 -0.62374900 + 0.02210190 0.49254995 1.10909490 +# MAGNESIUM (17s,12p,5d) -> [5s,4p,2d] +MG Roos-ADZ-ANO + 3 + 1 0 0 17 5 + 169973.87000000 0.00007417 -0.00001880 0.00000379 -0.00000440 0.00000684 + 24699.06600000 0.00051736 -0.00013060 0.00002638 -0.00003080 0.00004631 + 7175.48510000 0.00177276 -0.00045010 0.00009109 -0.00010460 0.00016849 + 2478.79200000 0.00623864 -0.00157940 0.00031906 -0.00037490 0.00054725 + 917.73259000 0.01976587 -0.00509070 0.00103163 -0.00118030 0.00193137 + 351.75140000 0.06017463 -0.01575210 0.00318903 -0.00375480 0.00545737 + 137.51557000 0.16016295 -0.04484030 0.00913931 -0.01046200 0.01729461 + 54.43028600 0.33917581 -0.10853870 0.02227591 -0.02638960 0.03812473 + 21.72256900 0.40883352 -0.18759800 0.03965557 -0.04506790 0.07914147 + 8.71944840 0.15183413 -0.08683860 0.01868253 -0.02557030 0.01594961 + 3.51471660 0.00195927 0.33464216 -0.08001640 0.10765675 -0.13968240 + 1.42121320 0.00418518 0.59813818 -0.18827570 0.21164824 -0.53435960 + 0.57607650 -0.00187660 0.23180428 -0.21162620 0.43129749 -0.28133200 + 0.23395250 0.00120338 -0.00693860 0.14066560 -0.96823710 3.08684680 + 0.09515600 -0.00067450 0.00680179 0.68477064 -0.97343960 -3.53760100 + 0.03875100 0.00031460 -0.00280300 0.34545022 1.46805860 1.02585020 + 0.01550040 -0.00008880 0.00083003 0.00874972 0.09800990 0.56587909 + 1 1 1 12 4 + 557.13078000 0.00079833 -0.00016120 0.00013230 -0.00021600 + 135.48388000 0.00589231 -0.00119310 0.00094881 -0.00048420 + 47.21295800 0.02583591 -0.00524640 0.00431193 -0.00750940 + 18.00095500 0.09406296 -0.01931180 0.01513244 -0.00373040 + 7.11466070 0.24134480 -0.05049450 0.04187188 -0.07988840 + 2.86302400 0.38746464 -0.08296280 0.06595574 0.01126479 + 1.16401850 0.35595067 -0.08827490 0.09294055 -0.56057880 + 0.47630470 0.12288168 -0.03970790 0.05017503 0.66659154 + 0.19573560 0.00380787 0.42165449 -0.75622220 1.23752910 + 0.08067830 0.00230283 0.58978450 -0.18127870 -2.36745000 + 0.03332660 -0.00085890 0.10380275 1.03897020 1.29736030 + 0.01333060 0.00027579 0.00502440 0.09524704 0.07151495 + 1 2 2 5 2 + 1.04456440 0.01605667 -0.04289690 + 0.48574730 0.02264646 0.18907793 + 0.22588410 0.46449386 0.77129122 + 0.10504150 0.47219231 -0.32119970 + 0.04201660 0.16336646 -0.76069020 +# ALUMINUM (17s,12p,5d) -> [5s,4p,2d] +AL Roos-ADZ-ANO + 3 + 1 0 0 17 5 + 208459.49000000 0.00007078 -0.00001840 0.00000432 -0.00000430 0.00000648 + 29971.59800000 0.00049759 -0.00012920 0.00003029 -0.00003050 0.00004502 + 8764.45650000 0.00167444 -0.00043710 0.00010265 -0.00010220 0.00015532 + 3060.70730000 0.00580246 -0.00151200 0.00035421 -0.00035890 0.00052217 + 1147.49630000 0.01811648 -0.00479430 0.00112743 -0.00111920 0.00171468 + 445.75595000 0.05440537 -0.01462910 0.00343446 -0.00348670 0.00506469 + 176.70642000 0.14492054 -0.04143990 0.00980341 -0.00974050 0.01501684 + 70.94362000 0.31321200 -0.10118870 0.02408671 -0.02459030 0.03577722 + 28.72400000 0.41334250 -0.18447700 0.04527494 -0.04498180 0.07132737 + 11.69892300 0.19059653 -0.12273700 0.03095121 -0.03404100 0.04282415 + 4.78536970 0.00707487 0.27348316 -0.07575180 0.08910950 -0.13355890 + 1.96375180 0.00484032 0.61530733 -0.22480450 0.22809994 -0.44484980 + 0.80785940 -0.00233010 0.28146024 -0.25485420 0.38525013 -0.52149340 + 0.33299060 0.00153518 -0.00503600 0.20149503 -0.80088860 2.94805910 + 0.13746930 -0.00086880 0.00796206 0.68310534 -0.99962600 -2.57699600 + 0.05682380 0.00040223 -0.00353640 0.30782923 1.19801100 -0.19367300 + 0.02272950 -0.00011120 0.00100247 0.02408008 0.36451428 1.10610360 + 1 1 1 12 4 + 677.76458000 0.00079717 -0.00013730 0.00015515 -0.00016860 + 164.83442000 0.00589941 -0.00101230 0.00113147 -0.00108570 + 57.68342400 0.02586307 -0.00449520 0.00508163 -0.00558830 + 22.10867400 0.09471373 -0.01657140 0.01841598 -0.01713210 + 8.78775140 0.24484796 -0.04414490 0.05014804 -0.05622460 + 3.55708740 0.39837993 -0.07248030 0.08138367 -0.07224890 + 1.45487800 0.35294610 -0.07465500 0.09799899 -0.16960580 + 0.59893630 0.10280005 0.01880214 -0.01844020 0.10547020 + 0.24763730 0.00234580 0.27739515 -0.62774810 1.09587210 + 0.10269950 0.00175805 0.44207475 -0.24598520 -0.80230420 + 0.04268530 -0.00053410 0.29055057 0.35129892 -0.92384590 + 0.01707410 0.00019528 0.16625332 0.65543563 1.16081480 + 1 2 2 5 2 + 1.26731440 0.01856849 -0.00676530 + 0.50951300 0.11745821 0.20578256 + 0.20484530 0.50149748 0.54053298 + 0.08235630 0.37968233 -0.08920980 + 0.03294250 0.20021391 -0.87110670 +# SILICON (17s,12p,5d) -> [5s,4p,2d] +SI Roos-ADZ-ANO + 3 + 1 0 0 17 5 + 250095.97000000 0.00006815 -0.00001820 0.00000470 -0.00000490 0.00000688 + 35803.20000000 0.00048017 -0.00012780 0.00003305 -0.00003480 0.00004735 + 10522.48300000 0.00159626 -0.00042650 0.00011064 -0.00011490 0.00016522 + 3701.77450000 0.00547507 -0.00146180 0.00037778 -0.00040070 0.00053088 + 1399.39330000 0.01693706 -0.00458450 0.00119120 -0.00123290 0.00179852 + 548.38895000 0.05041784 -0.01387010 0.00359228 -0.00382010 0.00503523 + 219.36269000 0.13450267 -0.03917820 0.01024273 -0.01061380 0.01559960 + 88.88225900 0.29476401 -0.09635060 0.02530364 -0.02708780 0.03568620 + 36.32337700 0.41279726 -0.18176200 0.04932521 -0.05122020 0.07863781 + 14.93346300 0.21885760 -0.14523390 0.04049616 -0.04663010 0.04948931 + 6.16634850 0.01352631 0.22989807 -0.06985640 0.09190140 -0.11137450 + 2.55455650 0.00478761 0.62379847 -0.25411200 0.26901327 -0.55229290 + 1.06095070 -0.00235090 0.31543582 -0.28611330 0.46077703 -0.38840900 + 0.44150240 0.00157700 -0.00276260 0.24639415 -1.05620100 2.95347820 + 0.18401680 -0.00091180 0.00903722 0.68019181 -0.78471120 -2.85560200 + 0.07679620 0.00041644 -0.00390620 0.28966706 1.20426300 0.09215286 + 0.03071850 -0.00011400 0.00111144 0.02414823 0.29679859 1.03482600 + 1 1 1 12 4 + 843.53382000 0.00074369 -0.00015740 0.00016602 -0.00019250 + 204.90726000 0.00552015 -0.00116560 0.00119789 -0.00115190 + 72.24878700 0.02411287 -0.00515290 0.00545750 -0.00647660 + 27.96136500 0.08883573 -0.01917230 0.01962832 -0.01827540 + 11.23228200 0.23494251 -0.05231320 0.05586579 -0.06800600 + 4.59693730 0.39732250 -0.09000870 0.09197956 -0.07758320 + 1.90148330 0.36181185 -0.09250120 0.11503921 -0.21432990 + 0.79178280 0.10524773 0.03870909 -0.06483660 0.25572048 + 0.33116620 0.00256555 0.34152769 -0.68318220 1.07773340 + 0.13894230 0.00177329 0.46110561 -0.16360950 -1.24468400 + 0.05842570 -0.00045410 0.25855921 0.61750164 -0.38355030 + 0.02337030 0.00017881 0.07566560 0.44097775 1.02251980 + 1 2 2 5 2 + 2.01053330 0.02221051 -0.00195270 + 0.79109810 0.10356980 0.15356092 + 0.31127870 0.50813164 0.48959332 + 0.12248090 0.35117535 0.11387560 + 0.04899240 0.25071127 -0.98489900 +# PHOSPHORUS (17s,12p,5d) -> [5s,4p,2d] +P Roos-ADZ-ANO + 3 + 1 0 0 17 5 + 296647.55000000 0.00006562 -0.00001780 0.00000495 -0.00000380 0.00000594 + 42380.03000000 0.00046254 -0.00012560 0.00003483 -0.00002680 0.00004144 + 12503.85600000 0.00152412 -0.00041530 0.00011560 -0.00008660 0.00013959 + 4422.49370000 0.00518926 -0.00141400 0.00039175 -0.00030500 0.00046280 + 1681.84780000 0.01595159 -0.00440030 0.00122727 -0.00091310 0.00148861 + 663.21490000 0.04720087 -0.01323730 0.00367506 -0.00287280 0.00434089 + 267.00585000 0.12619981 -0.03733840 0.01047976 -0.00779880 0.01277688 + 108.89592000 0.27982529 -0.09244400 0.02602575 -0.02049300 0.03096216 + 44.79731400 0.41030382 -0.17908160 0.05218594 -0.03865600 0.06543104 + 18.54031200 0.24188220 -0.16174870 0.04842224 -0.04197400 0.05707014 + 7.70709950 0.02071709 0.19399810 -0.06270700 0.06559604 -0.09386140 + 3.21437500 0.00443622 0.62785121 -0.27648210 0.19549449 -0.41005510 + 1.34401270 -0.00216870 0.34320722 -0.31132840 0.38636227 -0.48607910 + 0.56308700 0.00148760 -0.00010200 0.27584791 -0.75348860 1.95041420 + 0.23628700 -0.00087720 0.00993085 0.67745539 -0.54814350 -0.29309150 + 0.09928110 0.00039698 -0.00418080 0.28560830 0.26985002 -2.30754900 + 0.03971240 -0.00010790 0.00119275 0.01675006 0.97010724 1.77847660 + 1 1 1 12 4 + 1018.41220000 0.00071159 -0.00016880 0.00015264 -0.00022110 + 247.39820000 0.00528387 -0.00125010 0.00110387 -0.00137890 + 87.79048200 0.02297828 -0.00550960 0.00500340 -0.00741670 + 34.24860000 0.08494327 -0.02057220 0.01814153 -0.02236340 + 13.87701400 0.22803285 -0.05717830 0.05241729 -0.07944690 + 5.73030980 0.39658377 -0.10153640 0.08911554 -0.10183150 + 2.39200680 0.36766734 -0.10487000 0.10677427 -0.22045860 + 1.00527670 0.10640781 0.05753445 -0.07211440 0.35066535 + 0.42439290 0.00281028 0.37524649 -0.60909640 0.97783112 + 0.17973060 0.00165268 0.45668244 -0.16157330 -1.12189900 + 0.07629100 -0.00040110 0.22572156 0.54191860 -0.50591410 + 0.03051640 0.00016315 0.06188888 0.53980064 1.02634120 + 1 2 2 5 2 + 2.72018530 0.02567866 -0.01281640 + 1.07222220 0.12037513 0.17873934 + 0.42264050 0.55955359 0.50423470 + 0.16659330 0.37100935 -0.11770020 + 0.06663730 0.12126366 -0.88859820 +# SULFUR (17s,12p,5d) -> [5s,4p,2d] +S Roos-ADZ-ANO + 3 + 1 0 0 17 5 + 346348.23000000 0.00006370 -0.00001760 0.00000516 -0.00000380 0.00000585 + 49391.14600000 0.00044935 -0.00012410 0.00003629 -0.00002730 0.00004096 + 14610.99000000 0.00147142 -0.00040760 0.00011970 -0.00008760 0.00013668 + 5187.20950000 0.00498429 -0.00138200 0.00040336 -0.00030730 0.00045296 + 1980.96760000 0.01525241 -0.00427630 0.00125841 -0.00091510 0.00144216 + 784.63139000 0.04494424 -0.01281620 0.00374805 -0.00286710 0.00420970 + 317.32779000 0.12035338 -0.03610970 0.01069509 -0.00777990 0.01231522 + 130.01976000 0.26908335 -0.08987260 0.02665475 -0.02053900 0.03016574 + 53.73820800 0.40722490 -0.17728880 0.05454724 -0.03956760 0.06449660 + 22.34589600 0.25831856 -0.17312010 0.05462756 -0.04600480 0.06268013 + 9.33325120 0.02714669 0.16887115 -0.05692420 0.06098330 -0.08761680 + 3.91118680 0.00400872 0.63115534 -0.29658550 0.20575809 -0.39434690 + 1.64320660 -0.00192710 0.36103178 -0.32932730 0.40570893 -0.55180690 + 0.69174560 0.00134644 0.00184135 0.30470795 -0.81899290 1.99993610 + 0.29167360 -0.00081150 0.01069710 0.67383630 -0.44471340 -0.27829840 + 0.12314410 0.00036382 -0.00432300 0.27748421 0.18735812 -2.35282500 + 0.04925760 -0.00009870 0.00124248 0.01304772 1.00722580 1.79232710 + 1 1 1 12 4 + 1129.12690000 0.00077145 -0.00019700 0.00018333 -0.00028000 + 274.03515000 0.00572945 -0.00146240 0.00130515 -0.00172590 + 97.40258400 0.02477182 -0.00640040 0.00600239 -0.00940080 + 38.08551800 0.09109122 -0.02387630 0.02129088 -0.02797840 + 15.47103300 0.24064577 -0.06532010 0.06221627 -0.10067960 + 6.40565900 0.40976882 -0.11476930 0.09978781 -0.11767160 + 2.68128280 0.35226804 -0.10657020 0.11944864 -0.25665430 + 1.13000500 0.08382797 0.11048130 -0.15959890 0.68243796 + 0.47839950 0.00271787 0.41795827 -0.67011450 0.66515564 + 0.20318050 0.00078655 0.42517813 0.01331064 -1.44513800 + 0.08649230 0.00011535 0.19228231 0.64871747 0.12745221 + 0.03459690 0.00003404 0.04207771 0.37095119 0.77294449 + 1 2 2 5 2 + 3.00536790 0.03293922 -0.03191870 + 1.21729760 0.16386221 0.29392107 + 0.49305560 0.58677406 0.46210890 + 0.19970780 0.31916052 -0.32360540 + 0.07988310 0.08508563 -0.75561170 +# CHLORINE (17s,12p,5d) -> [5s,4p,2d] +CL Roos-ADZ-ANO + 3 + 1 0 0 17 5 + 399432.47000000 0.00006215 -0.00001740 0.00000531 -0.00000470 0.00000595 + 56908.83300000 0.00043838 -0.00012290 0.00003739 -0.00003370 0.00004122 + 16874.76900000 0.00142781 -0.00040130 0.00012271 -0.00010830 0.00013955 + 6010.02780000 0.00481620 -0.00135560 0.00041159 -0.00037410 0.00044686 + 2303.28300000 0.01468157 -0.00417440 0.00127960 -0.00112330 0.00146844 + 915.65994000 0.04311398 -0.01247260 0.00379416 -0.00346090 0.00411004 + 371.72009000 0.11558388 -0.03510470 0.01083171 -0.00951860 0.01251189 + 152.89109000 0.26016348 -0.08775020 0.02707379 -0.02486630 0.02954625 + 63.43630300 0.40382380 -0.17564250 0.05631797 -0.04964540 0.06763368 + 26.48172300 0.27179877 -0.18206990 0.05980454 -0.05901320 0.06396442 + 11.10411200 0.03338125 0.14753370 -0.05113350 0.06729192 -0.07622940 + 4.67162890 0.00356211 0.63295111 -0.31267210 0.26850578 -0.44555880 + 1.97045200 -0.00165600 0.37614178 -0.34374380 0.51536265 -0.53191500 + 0.83279460 0.00117962 0.00380802 0.32577967 -1.11610500 2.38922930 + 0.35254090 -0.00073110 0.01133746 0.66892575 -0.52914520 -1.29926400 + 0.14943410 0.00032425 -0.00444450 0.27170146 0.76655700 -1.50478700 + 0.05977360 -0.00008790 0.00129047 0.01386816 0.59696595 1.65737770 + 1 1 1 12 4 + 1288.97160000 0.00078181 -0.00021070 0.00020575 -0.00031720 + 312.24430000 0.00581729 -0.00157040 0.00146090 -0.00194620 + 111.34634000 0.02503057 -0.00683040 0.00673436 -0.01067180 + 43.73608700 0.09188004 -0.02552010 0.02376316 -0.03157490 + 17.85652400 0.24258072 -0.06974890 0.07010553 -0.11574860 + 7.43276590 0.41394424 -0.12387560 0.11161894 -0.12908650 + 3.12825380 0.34789086 -0.10851620 0.12978530 -0.27649330 + 1.32572140 0.07717314 0.13894281 -0.23354130 0.89183689 + 0.56441910 0.00312835 0.42954359 -0.67189630 0.41342424 + 0.24107410 0.00050049 0.40829131 0.10952051 -1.53837700 + 0.10320890 0.00034786 0.18156256 0.66424757 0.46781029 + 0.04128360 -0.00002380 0.03396053 0.30179468 0.59904463 + 1 2 2 5 2 + 3.62045610 0.03682298 -0.04843800 + 1.47757170 0.17638808 0.39297464 + 0.60302300 0.59139283 0.47951806 + 0.24610430 0.30996037 -0.56212450 + 0.09844170 0.06672018 -0.56257760 +# ARGON (17s,12p,5d) -> [5s,4p,2d] +AR Roos-ADZ-ANO + 3 + 1 0 0 17 5 + 455476.77000000 0.00006096 -0.00001730 0.00000544 -0.00000530 0.00000579 + 64817.74300000 0.00043020 -0.00012220 0.00003829 -0.00003750 0.00003978 + 19256.98700000 0.00139466 -0.00039690 0.00012513 -0.00012020 0.00013641 + 6877.00730000 0.00468779 -0.00133670 0.00041795 -0.00041340 0.00042380 + 2643.48770000 0.01424066 -0.00409860 0.00129572 -0.00123820 0.00143205 + 1054.23750000 0.04169365 -0.01221340 0.00382578 -0.00379760 0.00386068 + 429.37122000 0.11183053 -0.03433220 0.01092652 -0.01045540 0.01216691 + 177.18859000 0.25298878 -0.08610070 0.02735689 -0.02735260 0.02778303 + 73.76394500 0.40044790 -0.17427680 0.05765806 -0.05546770 0.06724781 + 30.89700700 0.28245090 -0.18902660 0.06394978 -0.06865230 0.06200867 + 12.99948200 0.03906305 0.13009718 -0.04572820 0.07055596 -0.06041520 + 5.48767930 0.00314565 0.63399171 -0.32577250 0.30115546 -0.46387010 + 2.32257160 -0.00139160 0.38815020 -0.35331040 0.61789886 -0.49311320 + 0.98498070 0.00101034 0.00573222 0.33817566 -1.43377400 2.41394970 + 0.41839730 -0.00064850 0.01193554 0.66223091 -0.27094710 -1.53597500 + 0.17795940 0.00028402 -0.00449410 0.27636906 0.77596409 -1.27729400 + 0.07118380 -0.00007710 0.00131952 0.00949692 0.50334371 1.63788950 + 1 1 1 12 4 + 1462.49620000 0.00078756 -0.00022120 0.00029752 -0.00045430 + 354.06731000 0.00586048 -0.00165140 0.00201545 -0.00318150 + 126.69779000 0.02510137 -0.00713990 0.00979652 -0.01511580 + 49.98909500 0.09200774 -0.02671710 0.03265686 -0.05279920 + 20.50929500 0.24317197 -0.07307220 0.10366041 -0.17027200 + 8.58046410 0.41674542 -0.13132950 0.14799999 -0.23127500 + 3.63010490 0.34542045 -0.10964210 0.20744830 -0.20352810 + 1.54652800 0.07305360 0.16048636 -0.50796850 1.74529250 + 0.66193690 0.00294397 0.43595556 -0.80424020 -1.39630300 + 0.28424280 -0.00023940 0.40458441 0.69669502 -0.47271850 + 0.12234630 0.00028995 0.17125106 0.46331690 0.89125570 + 0.04893850 -0.00009340 0.01351308 0.04908714 0.06889766 + 1 2 2 5 2 + 4.32884170 0.04003444 -0.05753400 + 1.77423020 0.18334334 0.42320227 + 0.72719060 0.59072873 0.45075094 + 0.29804820 0.30437283 -0.56963190 + 0.11921930 0.06258812 -0.55102580 +# POTASSIUM (17s,12p,4d) -> [6s,5p,3d] +K Roos-ADZ-ANO + 3 + 1 0 0 17 6 + 491258.49000000 0.00005842 -0.00002070 0.00000435 -0.00000100 0.00000164 -0.00000890 + 73596.26000000 0.00045381 -0.00016070 0.00003401 -0.00000770 0.00001315 -0.00006650 + 16749.08500000 0.00237837 -0.00084290 0.00017722 -0.00003950 0.00006615 -0.00036960 + 4743.06460000 0.00992078 -0.00353600 0.00075221 -0.00017110 0.00029351 -0.00141650 + 1546.57230000 0.03480238 -0.01257040 0.00265519 -0.00058790 0.00097189 -0.00546100 + 557.61034000 0.10256352 -0.03848430 0.00837390 -0.00191410 0.00326796 -0.01358480 + 216.63552000 0.23961148 -0.09801500 0.02156418 -0.00470680 0.00742939 -0.03639130 + 88.97660300 0.38126993 -0.19258520 0.04665380 -0.01073760 0.01770685 -0.03011530 + 37.70667000 0.29621852 -0.21748580 0.05565267 -0.01128390 0.01480930 -0.05474160 + 14.62274900 0.06375196 0.09256514 -0.02479790 0.00231784 0.00460019 0.06700469 + 6.74696650 0.02601417 0.58909472 -0.27722080 0.06582098 -0.11983180 -0.03527940 + 3.03462520 0.02795313 0.47571709 -0.33246770 0.05481428 -0.07493820 1.20112230 + 0.90298592 0.00130668 0.00807837 0.50767943 -0.07425960 0.09938682 -3.35082100 + 0.37318822 -0.00014920 -0.05118210 0.70161851 -0.32299760 0.64446308 2.79270070 + 0.06155351 0.00000326 -0.00174370 0.07043030 0.09186196 -1.96324000 -0.43064540 + 0.02553669 -0.00000220 0.00060097 -0.05969240 0.93438734 0.95293980 -0.64231060 + 0.01021330 0.00000000 -0.00015040 0.00948955 0.06211051 0.61563072 0.70496631 + 1 1 1 12 5 + 1189.74050000 0.00141380 -0.00033300 0.00006492 -0.00010300 0.00026569 + 287.10831000 0.01038087 -0.00249260 0.00048585 -0.00074110 0.00250941 + 100.91081000 0.04474237 -0.01076840 0.00209050 -0.00332710 0.00833263 + 38.96316500 0.15406934 -0.03906560 0.00755029 -0.01139040 0.04065920 + 15.62070400 0.35465661 -0.09285550 0.01777551 -0.02828850 0.06909479 + 6.38134000 0.45431722 -0.13401620 0.02546473 -0.03628700 0.17159295 + 2.63505000 0.19116706 0.03118623 -0.00496590 -0.00208330 -0.19831070 + 1.09542300 -0.01862470 0.40666025 -0.06854900 0.12037081 -0.03116310 + 0.45742400 -0.02790530 0.49596210 -0.09481970 0.10952669 -1.38969700 + 0.19160900 -0.01460530 0.20243950 -0.07258240 0.41463187 2.67276250 + 0.06706320 0.00018929 0.00793367 0.20338465 -1.81305400 -1.75862800 + 0.02347210 -0.00028140 0.00119087 0.87327808 1.27013160 0.61694169 + 1 2 2 4 3 + 0.09333000 0.50545552 -1.13396900 0.97707492 + 0.03733200 0.57601816 0.89460794 -1.96236900 + 0.01493280 0.02038626 0.42432475 1.88487010 + 0.00597300 -0.04888480 -0.14892240 -0.35784830 +# CALCIUM (17s,12p,4d) -> [6s,5p,3d] +CA Roos-ADZ-ANO + 3 + 1 0 0 17 6 + 542844.56000000 0.00005841 -0.00002110 0.00000685 -0.00000150 0.00000168 -0.00000400 + 81324.55700000 0.00045377 -0.00016370 0.00005340 -0.00001170 0.00001293 -0.00002760 + 18507.90600000 0.00237823 -0.00085890 0.00027903 -0.00006070 0.00006896 -0.00017260 + 5241.13940000 0.00991905 -0.00360190 0.00117888 -0.00025900 0.00028359 -0.00057020 + 1708.98930000 0.03479574 -0.01279950 0.00417698 -0.00090720 0.00104107 -0.00274630 + 616.18926000 0.10249859 -0.03912940 0.01303884 -0.00288050 0.00311564 -0.00573740 + 239.42854000 0.23924588 -0.09936550 0.03357530 -0.00729850 0.00852796 -0.02446030 + 98.37458100 0.37922037 -0.19366870 0.07046608 -0.01588600 0.01668291 -0.02371310 + 41.71418300 0.29253681 -0.21515880 0.08285525 -0.01799130 0.02303530 -0.09147860 + 16.09407900 0.06468846 0.09713469 -0.04133500 0.00742164 -0.01742770 0.16250618 + 7.46704860 0.03281779 0.56572226 -0.36805990 0.09616220 -0.08758100 -0.07273020 + 3.37858760 0.03199147 0.41996510 -0.38857710 0.09549962 -0.14611870 0.81888116 + 1.02991330 0.00254060 0.06391161 0.59698724 -0.18281930 0.32722133 -2.33849000 + 0.42260000 0.00098313 0.02369149 0.64234271 -0.41255990 0.36853705 1.93435540 + 0.06783130 0.00005600 0.00332540 0.03054920 0.70539294 -2.34379300 0.21528538 + 0.02752130 -0.00003000 -0.00222660 -0.01615820 0.47715882 2.24315820 -1.86334000 + 0.01100704 0.00000915 0.00073373 0.00502950 -0.01706170 -0.13030730 1.66682650 + 1 1 1 12 5 + 1402.42710000 0.00127432 -0.00042400 0.00010198 -0.00010830 0.00018813 + 338.55939000 0.00936449 -0.00316090 0.00076323 -0.00088700 0.00197915 + 119.98925000 0.04001879 -0.01354030 0.00326097 -0.00340270 0.00557656 + 46.80993600 0.13890894 -0.04894240 0.01187257 -0.01389780 0.03155397 + 18.97619100 0.32858814 -0.11907730 0.02887702 -0.02952650 0.04521323 + 7.84183500 0.44618186 -0.17759170 0.04384101 -0.05603990 0.15212192 + 3.27635300 0.21822676 -0.00699460 -0.00200520 0.02197499 -0.16059250 + 1.37829300 0.01508472 0.41010521 -0.11533190 0.07370106 0.11878904 + 0.58247500 0.00741586 0.51830550 -0.17248950 0.35745642 -1.61591100 + 0.24694600 -0.00045020 0.18538460 -0.08907560 -0.13208330 2.90021550 + 0.08643110 0.00070335 0.00656569 0.69200083 -1.30992600 -2.12745700 + 0.03025090 -0.00020640 0.00061610 0.45318416 1.35118460 0.86987929 + 1 2 2 4 3 + 0.39250000 0.09888404 -0.06448030 1.02905310 + 0.15700000 0.35400289 -1.15845300 -0.56109360 + 0.06280000 0.60583332 0.93993886 -0.65246380 + 0.02512000 0.09979140 0.24451693 0.91827402 +# SCANDIUM (21s,15p,10d,6f) -> [6s,5p,4d,2f] +SC Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 2715278.00000000 0.00000900 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 + 406598.40000000 0.00007030 -0.00002060 0.00000730 -0.00000180 0.00000260 -0.00000380 + 92530.04000000 0.00036940 -0.00010830 0.00003810 -0.00000940 0.00001340 -0.00001890 + 26207.92000000 0.00155730 -0.00045720 0.00016110 -0.00003970 0.00005780 -0.00008580 + 8549.42900000 0.00563820 -0.00166130 0.00058530 -0.00014420 0.00020370 -0.00028470 + 3085.97500000 0.01806450 -0.00537480 0.00189710 -0.00046690 0.00068540 -0.00103110 + 1203.17200000 0.05144550 -0.01567320 0.00554030 -0.00136660 0.00191410 -0.00262930 + 498.48690000 0.12707080 -0.04083870 0.01453930 -0.00358060 0.00531270 -0.00814650 + 216.73600000 0.25490550 -0.09186680 0.03306540 -0.00818040 0.01128470 -0.01500180 + 97.87476000 0.36017450 -0.16483380 0.06115120 -0.01512000 0.02309850 -0.03719520 + 45.20433000 0.26994140 -0.18091270 0.07020760 -0.01759940 0.02223440 -0.02357950 + 20.21187000 0.06163750 0.05165400 -0.02111350 0.00550800 0.00012430 -0.02279820 + 9.57475100 -0.00137010 0.50475000 -0.27065280 0.07005320 -0.12218900 0.23648630 + 4.54034600 0.00205340 0.50458120 -0.44054920 0.12312720 -0.14779690 0.13085050 + 1.99568700 -0.00095410 0.09393700 0.06285390 -0.02804590 -0.03470180 0.23841110 + 0.94221500 0.00043550 -0.00297080 0.71691260 -0.24417280 0.64622190 -1.77116600 + 0.41784500 -0.00018700 0.00248250 0.44287950 -0.32519970 0.15556920 1.29776820 + 0.09576100 0.00009670 -0.00080170 0.02330730 0.35832950 -2.27616700 3.27082980 + 0.05135100 -0.00009370 0.00076540 -0.01372210 0.60752200 1.15412310 -6.65044700 + 0.02387800 0.00004130 -0.00033710 0.00463010 0.20971750 0.73089930 4.26392470 + 0.00955100 -0.00000960 0.00007800 -0.00096690 0.00735930 0.10275990 -0.71246510 + 1 1 1 15 5 + 4609.88500000 0.00019180 -0.00006450 0.00001890 -0.00002410 0.00003140 + 1092.15600000 0.00168010 -0.00056470 0.00016800 -0.00021600 0.00028190 + 354.33680000 0.00927530 -0.00314160 0.00092260 -0.00117490 0.00153070 + 134.80760000 0.03752900 -0.01284830 0.00383000 -0.00492860 0.00643370 + 56.60258000 0.11490240 -0.04053780 0.01193470 -0.01520350 0.01981900 + 25.33410000 0.25439250 -0.09287680 0.02796510 -0.03616710 0.04726480 + 11.74033000 0.37991660 -0.14765040 0.04354370 -0.05550180 0.07284370 + 5.56925900 0.30955560 -0.11280680 0.03528510 -0.04666140 0.06440110 + 2.59495800 0.08713980 0.15761620 -0.06168620 0.08722140 -0.11917420 + 1.19635100 0.00256100 0.47136960 -0.15801900 0.22269450 -0.38254400 + 0.53505900 0.00122680 0.43009950 -0.22299720 0.36197370 -0.39389800 + 0.22077600 -0.00047590 0.10180830 0.15843480 -0.88835790 2.19800400 + 0.08831000 0.00022640 -0.00184220 0.70244750 -0.40959980 -2.39692000 + 0.03532400 -0.00011100 0.00290250 0.28120420 0.91905930 0.89636100 + 0.01413000 0.00003470 -0.00078270 0.01348200 0.21314870 0.35148690 + 1 2 2 10 4 + 110.21970000 0.00082590 -0.00072360 0.00088820 -0.00079750 + 32.80041000 0.00668110 -0.00582090 0.00727290 -0.00574830 + 12.31300000 0.02815940 -0.02479120 0.03053470 -0.02734940 + 5.06381900 0.08372590 -0.07372960 0.09263050 -0.07108940 + 2.22554700 0.17840110 -0.15786200 0.19890520 -0.19284550 + 0.99234300 0.26729480 -0.22085100 0.26567710 -0.17873910 + 0.43636100 0.30373220 -0.20962350 0.09014130 -0.03909720 + 0.18570500 0.29501850 0.05386540 -0.65848460 1.37404170 + 0.07344100 0.19903620 0.43826460 -0.39701430 -1.98588300 + 0.02937600 0.09880500 0.51004480 0.89538510 1.16147000 + 1 3 3 6 2 + 2.84150000 0.03457760 -0.09573200 + 1.12630000 0.09785270 -0.21698380 + 0.44640000 0.34953560 -0.57644500 + 0.17690000 0.54494830 0.14682810 + 0.07010000 0.23054040 0.57506500 + 0.02780000 0.03096220 0.20992140 +# TITANIUM (21s,15p,10d,6f) -> [6s,5p,4d,2f] +TI Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 3014643.00000000 0.00000890 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 + 451432.90000000 0.00006930 -0.00002050 0.00000730 -0.00000180 0.00000260 -0.00000530 + 102733.80000000 0.00036440 -0.00010770 0.00003850 -0.00000950 0.00001350 -0.00002630 + 29098.17000000 0.00153640 -0.00045480 0.00016260 -0.00004010 0.00005870 -0.00012000 + 9492.33000000 0.00556280 -0.00165290 0.00059090 -0.00014580 0.00020570 -0.00039620 + 3426.34600000 0.01782860 -0.00534850 0.00191600 -0.00047270 0.00069770 -0.00144350 + 1335.89600000 0.05081180 -0.01560890 0.00559920 -0.00138220 0.00193150 -0.00365790 + 553.50260000 0.12571800 -0.04072220 0.01471710 -0.00363470 0.00543140 -0.01144970 + 240.69250000 0.25299350 -0.09187640 0.03356770 -0.00830710 0.01140250 -0.02093470 + 108.72930000 0.35959430 -0.16550280 0.06237530 -0.01548490 0.02391930 -0.05291360 + 50.26457000 0.27246950 -0.18360090 0.07240540 -0.01810670 0.02240970 -0.03314180 + 22.58004000 0.06359560 0.04772320 -0.01969540 0.00495790 0.00244170 -0.03572990 + 10.71432000 -0.00122450 0.50578510 -0.27814850 0.07274550 -0.12994700 0.34737590 + 5.09354600 0.00201170 0.50661980 -0.44779230 0.12462260 -0.14412390 0.19621750 + 2.24418300 -0.00093570 0.09464750 0.07571830 -0.03012510 -0.04266210 0.21600550 + 1.05957000 0.00042050 -0.00280280 0.72182450 -0.25472070 0.68771070 -2.54289500 + 0.46884900 -0.00017760 0.00244130 0.43305370 -0.31128130 0.08970370 2.53447060 + 0.10614300 0.00008640 -0.00072980 0.02190390 0.39641780 -2.20071600 0.65481180 + 0.05526200 -0.00008290 0.00069790 -0.01256510 0.58239440 1.16817660 -3.07838800 + 0.02546500 0.00003760 -0.00031470 0.00450140 0.19898060 0.68247570 2.18525880 + 0.01018600 -0.00000900 0.00007490 -0.00096630 0.00465100 0.09670200 -0.12137220 + 1 1 1 15 5 + 5181.15700000 0.00018720 -0.00006430 0.00001780 -0.00002460 0.00003720 + 1227.46100000 0.00164140 -0.00056350 0.00015780 -0.00021600 0.00030350 + 398.27120000 0.00908300 -0.00314250 0.00086990 -0.00120360 0.00181820 + 151.58670000 0.03689510 -0.01290430 0.00362100 -0.00495220 0.00694320 + 63.69633000 0.11355990 -0.04095070 0.01136290 -0.01573360 0.02391530 + 28.54733000 0.25317900 -0.09460300 0.02679910 -0.03658610 0.05029720 + 13.26129000 0.38016760 -0.15139560 0.04214160 -0.05944900 0.09593970 + 6.31035200 0.31020000 -0.11414090 0.03368180 -0.04678460 0.05786020 + 2.95187500 0.08777410 0.16320570 -0.05898500 0.07944800 -0.08846610 + 1.36537000 0.00294910 0.47321730 -0.15122720 0.27628380 -0.65664460 + 0.61141500 0.00131940 0.42451320 -0.20347950 0.27142190 0.11031280 + 0.25254800 -0.00042150 0.10183770 0.11806170 -0.79246970 1.61485710 + 0.10101900 0.00021980 -0.00167870 0.69383950 -0.46317480 -1.74849600 + 0.04040800 -0.00010630 0.00283920 0.31458520 0.84321160 0.31630340 + 0.01616300 0.00003320 -0.00076640 0.01638690 0.29045090 0.63388040 + 1 2 2 10 4 + 134.35650000 0.00082950 -0.00066820 0.00107010 -0.00145030 + 40.04189000 0.00686720 -0.00549600 0.00903560 -0.01239650 + 15.12976000 0.02978290 -0.02413250 0.03925760 -0.05422370 + 6.27699000 0.08973600 -0.07293950 0.12440160 -0.17800620 + 2.78141000 0.19339830 -0.15795350 0.25010250 -0.33545420 + 1.25360200 0.28934680 -0.21643350 0.28000330 -0.18766830 + 0.55740500 0.31794410 -0.18224060 -0.08899850 0.78380040 + 0.23975900 0.27588610 0.12624550 -0.62602520 0.22363430 + 0.09528700 0.15938330 0.44805130 -0.24875410 -1.28760100 + 0.03811500 0.07054350 0.48413330 0.81573960 0.96413090 + 1 3 3 6 2 + 4.24640000 0.03908400 -0.12201770 + 1.68310000 0.13383140 -0.36711890 + 0.66710000 0.36510790 -0.49912310 + 0.26440000 0.49496780 0.25518400 + 0.10480000 0.25144470 0.52213820 + 0.04150000 0.03832940 0.11207230 +# VANADIUM (21s,15p,10d,6f) -> [6s,5p,4d,2f] +V Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 3321857.00000000 0.00000880 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 + 497435.60000000 0.00006870 -0.00002040 0.00000740 -0.00000170 0.00000330 -0.00000540 + 113202.70000000 0.00036100 -0.00010750 0.00003890 -0.00000920 0.00001660 -0.00002720 + 32063.33000000 0.00152210 -0.00045390 0.00016420 -0.00003870 0.00007310 -0.00012220 + 10459.62000000 0.00551160 -0.00165010 0.00059670 -0.00014080 0.00025210 -0.00041000 + 3775.50600000 0.01766850 -0.00534000 0.00193530 -0.00045670 0.00087230 -0.00146550 + 1472.04000000 0.05038290 -0.01559340 0.00565820 -0.00133560 0.00235840 -0.00380660 + 609.93310000 0.12480880 -0.04072340 0.01489220 -0.00351830 0.00683810 -0.01159340 + 265.26340000 0.25172610 -0.09208410 0.03404070 -0.00805470 0.01385690 -0.02209190 + 119.86070000 0.35922650 -0.16636470 0.06349340 -0.01508270 0.03069540 -0.05334350 + 55.44891000 0.27416450 -0.18580410 0.07421810 -0.01773950 0.02615090 -0.03823630 + 24.98372000 0.06486330 0.04585460 -0.01908000 0.00455360 0.00874490 -0.02907220 + 11.88056000 -0.00116620 0.50807060 -0.28571740 0.07165820 -0.17680100 0.34559820 + 5.66031100 0.00198280 0.50692040 -0.45245900 0.12029780 -0.15916140 0.25792820 + 2.49570300 -0.00092240 0.09430990 0.09007790 -0.03297310 -0.08362760 0.02175320 + 1.17786600 0.00040990 -0.00270220 0.72508740 -0.24733060 1.01147820 -2.40280600 + 0.52004400 -0.00017020 0.00240070 0.42300420 -0.28548310 -0.22802420 2.70767500 + 0.11596500 0.00007890 -0.00067900 0.02042980 0.35331150 -2.26950100 -0.25108400 + 0.05893800 -0.00007520 0.00064630 -0.01164770 0.59079650 1.60659870 -2.02543500 + 0.02694600 0.00003490 -0.00029880 0.00432260 0.22227520 0.30163730 1.79308710 + 0.01077800 -0.00000850 0.00007270 -0.00095410 0.00404190 0.13033430 -0.03372380 + 1 1 1 15 5 + 5777.37700000 0.00018360 -0.00006410 0.00001790 -0.00002930 0.00003760 + 1368.67400000 0.00161110 -0.00056260 0.00015830 -0.00025550 0.00031060 + 444.12330000 0.00893310 -0.00314410 0.00087600 -0.00143690 0.00184300 + 169.09910000 0.03640770 -0.01295560 0.00365290 -0.00589370 0.00715630 + 71.10191000 0.11255930 -0.04131800 0.01154370 -0.01897940 0.02447010 + 31.90311000 0.25238890 -0.09610600 0.02735360 -0.04405560 0.05280940 + 14.85109000 0.38048750 -0.15458390 0.04343200 -0.07318490 0.09891910 + 7.08522700 0.31047820 -0.11487580 0.03382940 -0.05429490 0.06201690 + 3.32442200 0.08808030 0.16825760 -0.06114900 0.10392680 -0.12794370 + 1.54116400 0.00320000 0.47522200 -0.15596350 0.35080200 -0.64800290 + 0.69052000 0.00136800 0.41995650 -0.19423340 0.21455920 0.26641430 + 0.28542400 -0.00038780 0.10071520 0.12128510 -0.91179100 1.37800780 + 0.11417000 0.00021440 -0.00165100 0.68002870 -0.29944180 -1.66822500 + 0.04566800 -0.00010280 0.00277480 0.32526770 0.79383860 0.32032510 + 0.01826700 0.00003210 -0.00074620 0.01640420 0.24053480 0.68719140 + 1 2 2 10 4 + 155.85270000 0.00082400 -0.00073700 0.00111480 -0.00160610 + 46.49771000 0.00690790 -0.00615680 0.00949820 -0.01385620 + 17.62999000 0.03046120 -0.02746690 0.04217370 -0.06229780 + 7.35467200 0.09234490 -0.08414480 0.13485540 -0.20931580 + 3.27405100 0.19856960 -0.18070830 0.27482530 -0.38597190 + 1.48248200 0.29427800 -0.23594040 0.27099700 -0.04116230 + 0.66135100 0.31782360 -0.15454830 -0.17801220 0.90020360 + 0.28482600 0.27361460 0.19348160 -0.65249560 -0.17294460 + 0.11289900 0.15457840 0.46099510 -0.03686490 -1.00120500 + 0.04516000 0.05137880 0.41547910 0.73380860 0.90394100 + 1 3 3 6 2 + 5.90660000 0.04103170 -0.11078580 + 2.34120000 0.16050070 -0.38304920 + 0.92790000 0.39186680 -0.46986320 + 0.36780000 0.46817410 0.29209870 + 0.14580000 0.23292270 0.51792180 + 0.05780000 0.03878760 0.11509430 +# CHROMIUM (21s,15p,10d,6f) -> [6s,5p,4d,2f] +CR Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 6177194.00000000 0.00000450 -0.00000140 0.00000000 0.00000000 0.00000000 0.00000000 + 924929.50000000 0.00003520 -0.00001060 0.00000380 0.00000000 0.00000160 -0.00000270 + 210486.50000000 0.00018520 -0.00005550 0.00002010 -0.00000480 0.00000920 -0.00001470 + 59620.05000000 0.00078170 -0.00023440 0.00008480 -0.00002000 0.00003570 -0.00005850 + 19450.76000000 0.00284000 -0.00085460 0.00030980 -0.00007390 0.00014470 -0.00022940 + 7022.05600000 0.00919120 -0.00277760 0.00100500 -0.00023660 0.00041230 -0.00068230 + 2738.76300000 0.02681960 -0.00823310 0.00299260 -0.00071610 0.00143310 -0.00225550 + 1135.81400000 0.07006660 -0.02215430 0.00805280 -0.00189060 0.00319370 -0.00535390 + 495.09230000 0.15802290 -0.05364420 0.01974040 -0.00475090 0.00983570 -0.01532300 + 224.74870000 0.28468010 -0.11084460 0.04123840 -0.00964650 0.01526100 -0.02636230 + 105.38360000 0.34784190 -0.17981180 0.06982360 -0.01712800 0.03887360 -0.05910420 + 50.19359000 0.21469600 -0.15326130 0.06194170 -0.01396960 0.01102890 -0.02750750 + 22.24957000 0.03639130 0.15704610 -0.07028210 0.01468510 0.01119260 0.00607140 + 10.98265000 -0.00233900 0.55798350 -0.35206530 0.09575890 -0.27550750 0.41885790 + 5.38366500 0.00157580 0.40642730 -0.38303600 0.09291530 -0.02447570 0.18358050 + 2.34368500 -0.00070320 0.05485290 0.26660970 -0.06694350 -0.14028950 -0.34679470 + 1.10520200 0.00028400 -0.00183770 0.70724400 -0.30576810 1.39136390 -1.98221100 + 0.48784800 -0.00010280 0.00145360 0.31331990 -0.17006770 -0.97588370 2.83069160 + 0.08959900 0.00002440 -0.00007650 0.00785530 0.74527870 -1.41883500 -1.93940600 + 0.03342300 -0.00001690 0.00023540 -0.00362720 0.39684270 1.71845830 0.89050600 + 0.01336900 0.00000600 -0.00004620 0.00107930 0.00528540 -0.15218120 0.33550720 + 1 1 1 15 5 + 6268.92100000 0.00018740 -0.00006560 0.00002110 -0.00004280 0.00004900 + 1485.11800000 0.00164430 -0.00057560 0.00018610 -0.00036790 0.00041520 + 481.91460000 0.00912080 -0.00322040 0.00103810 -0.00210200 0.00240430 + 183.51420000 0.03719650 -0.01327760 0.00430200 -0.00850300 0.00960040 + 77.19005000 0.11492610 -0.04237710 0.01371150 -0.02787310 0.03196840 + 34.65178000 0.25692940 -0.09833830 0.03212880 -0.06332420 0.07142640 + 16.14846000 0.38335940 -0.15697670 0.05144400 -0.10828590 0.12916330 + 7.71093900 0.30473540 -0.10861110 0.03596730 -0.07062480 0.10060060 + 3.60715400 0.08243440 0.18485070 -0.07642230 0.17670900 -0.34212040 + 1.66736200 0.00273620 0.47596480 -0.19422200 0.57084960 -0.83549890 + 0.73908800 0.00145720 0.40672300 -0.18560820 -0.03570800 1.41643780 + 0.30132600 -0.00032910 0.10212740 0.20105820 -1.25601300 -0.04974320 + 0.12053000 0.00022830 -0.00155650 0.68652460 0.40458460 -1.33599800 + 0.04821200 -0.00010210 0.00275350 0.26067750 0.58709910 0.97815560 + 0.01928500 0.00003220 -0.00077330 0.00171750 0.00688970 0.25778320 + 1 2 2 10 4 + 150.83410000 0.00118076 -0.00073170 0.00147090 -0.00198190 + 44.99723000 0.00966118 -0.00593860 0.01221630 -0.01633860 + 16.96088000 0.04140729 -0.02588100 0.05281196 -0.07298360 + 7.04015400 0.12131664 -0.07615180 0.16199100 -0.23037030 + 3.10387800 0.24095388 -0.15059490 0.29357778 -0.36806240 + 1.37589600 0.32484954 -0.16871590 0.23847460 0.09367552 + 0.59228200 0.32060330 -0.07194640 -0.23308910 0.77748431 + 0.24213800 0.23605297 0.19912700 -0.56415040 -0.16503670 + 0.09128400 0.09618844 0.30980514 -0.18723120 -0.99837170 + 0.03651400 0.02433110 0.61183718 0.71568988 0.83634879 + 1 3 3 6 2 + 7.71390000 0.03904982 -0.09216890 + 3.05750000 0.16805148 -0.36090680 + 1.21190000 0.40501469 -0.45590560 + 0.48030000 0.45078646 0.24749491 + 0.19040000 0.22761472 0.51827288 + 0.07550000 0.05358525 0.19289890 +# MANGANESE (21s,15p,10d,6f) -> [6s,5p,4d,2f] +MN Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 3960805.00000000 0.00000870 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 + 593115.50000000 0.00006800 -0.00002050 0.00000750 -0.00000180 0.00000280 -0.00000580 + 134976.80000000 0.00035740 -0.00010780 0.00003960 -0.00000940 0.00001420 -0.00002880 + 38230.67000000 0.00150710 -0.00045530 0.00016750 -0.00003980 0.00006220 -0.00012990 + 12471.54000000 0.00545760 -0.00165520 0.00060840 -0.00014450 0.00021660 -0.00043510 + 4501.74300000 0.01749970 -0.00535760 0.00197440 -0.00046990 0.00074070 -0.00155900 + 1755.21200000 0.04993510 -0.01565660 0.00577530 -0.00137120 0.00203370 -0.00404210 + 727.30390000 0.12388070 -0.04095100 0.01523350 -0.00363220 0.00580330 -0.01236980 + 316.36780000 0.25049690 -0.09287230 0.03492020 -0.00830490 0.01207350 -0.02356150 + 143.00980000 0.35895920 -0.16842450 0.06548770 -0.01572940 0.02604550 -0.05741360 + 66.21805000 0.27590170 -0.18918780 0.07702400 -0.01842520 0.02385160 -0.04110840 + 29.91896000 0.06596040 0.04616510 -0.01954550 0.00436730 0.00485290 -0.03230330 + 14.30318000 -0.00123720 0.51471840 -0.30058260 0.07696050 -0.14730130 0.37768110 + 6.83945100 0.00195630 0.50418490 -0.45625350 0.12103880 -0.14594950 0.26094310 + 3.01237400 -0.00090710 0.09186060 0.12027270 -0.03966160 -0.03547160 -0.00501200 + 1.41880800 0.00039750 -0.00258700 0.72812930 -0.26313840 0.77851700 -2.43265200 + 0.62362400 -0.00015930 0.00230800 0.40324530 -0.26294560 -0.08070840 2.70448470 + 0.13409800 0.00006830 -0.00059920 0.01779610 0.43299070 -2.04653000 -0.18863590 + 0.06554800 -0.00006470 0.00056840 -0.01018190 0.54643390 1.23053960 -1.98447500 + 0.02958400 0.00003130 -0.00027370 0.00400370 0.19067480 0.54467080 1.81069230 + 0.01183400 -0.00000790 0.00006890 -0.00092400 -0.00022150 0.08868420 -0.15215100 + 1 1 1 15 5 + 7048.27100000 0.00017840 -0.00006390 0.00001760 -0.00003520 0.00003830 + 1669.67800000 0.00156680 -0.00056100 0.00015600 -0.00030590 0.00032350 + 541.85710000 0.00871540 -0.00314650 0.00086970 -0.00173610 0.00188620 + 206.42950000 0.03571610 -0.01303980 0.00363280 -0.00712210 0.00752970 + 86.89334000 0.11121530 -0.04192160 0.01162420 -0.02325950 0.02535640 + 39.06309000 0.25160510 -0.09857340 0.02770210 -0.05418060 0.05694880 + 18.24725000 0.38123080 -0.15962520 0.04470710 -0.09199500 0.10353020 + 8.74128900 0.31029020 -0.11507290 0.03304800 -0.06717710 0.07872650 + 4.11933200 0.08812070 0.17705150 -0.06260660 0.13777230 -0.19226940 + 1.91480400 0.00359900 0.47737790 -0.16108730 0.46888220 -0.69137230 + 0.85789300 0.00145210 0.41264500 -0.17690520 0.10208170 0.61487770 + 0.35495000 -0.00033420 0.09948660 0.12091270 -1.04596100 0.92077360 + 0.14198000 0.00020600 -0.00159780 0.64429190 -0.06945110 -1.51537700 + 0.05679200 -0.00009730 0.00267830 0.35827300 0.68819970 0.36824920 + 0.02271700 0.00003030 -0.00071550 0.01972490 0.18214330 0.70160790 + 1 2 2 10 4 + 199.83570000 0.00086890 -0.00061410 0.00124530 -0.00144350 + 59.72176000 0.00740550 -0.00517230 0.01084020 -0.01243060 + 22.74772000 0.03343540 -0.02375470 0.04918380 -0.05807330 + 9.56500300 0.10222310 -0.07263280 0.16008170 -0.19535270 + 4.28549900 0.21763820 -0.15840410 0.32014190 -0.37455660 + 1.95097500 0.31388650 -0.20224890 0.26650740 0.04875240 + 0.87279600 0.32265140 -0.12237590 -0.28152510 0.78022240 + 0.37562100 0.24897740 0.19545300 -0.57570980 -0.11241070 + 0.14800900 0.11555480 0.39788320 -0.07034260 -1.10424800 + 0.05920400 0.03978050 0.51436970 0.67373320 0.97098940 + 1 3 3 6 2 + 9.54130000 0.03498520 -0.08024420 + 3.78180000 0.15976610 -0.34830930 + 1.49900000 0.39648690 -0.47839020 + 0.59410000 0.45515610 0.22560180 + 0.23550000 0.23977600 0.52997080 + 0.09330000 0.05663870 0.19214410 +# IRON (21s,15p,10d,6f) -> [6s,5p,4d,2f] +FE Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 4316265.00000000 0.00000870 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 + 646342.40000000 0.00006760 -0.00002020 0.00000660 -0.00000180 0.00000270 -0.00000570 + 147089.70000000 0.00035510 -0.00010650 0.00003470 -0.00000940 0.00001400 -0.00002870 + 41661.52000000 0.00149760 -0.00044950 0.00014670 -0.00003970 0.00006110 -0.00012810 + 13590.77000000 0.00542370 -0.00163470 0.00053290 -0.00014380 0.00021330 -0.00043330 + 4905.75000000 0.01739500 -0.00529340 0.00173040 -0.00046800 0.00072770 -0.00153520 + 1912.74600000 0.04966290 -0.01548620 0.00506480 -0.00136580 0.00200470 -0.00403960 + 792.60430000 0.12335570 -0.04059850 0.01338920 -0.00362260 0.00570610 -0.01216330 + 344.80650000 0.25002290 -0.09250400 0.03080250 -0.00829640 0.01195170 -0.02374360 + 155.89990000 0.35990370 -0.16905000 0.05821830 -0.01577060 0.02569760 -0.05631410 + 72.23091000 0.27899280 -0.19228400 0.06938660 -0.01858720 0.02403850 -0.04348580 + 32.72506000 0.06684860 0.04532080 -0.01668270 0.00410360 0.00461020 -0.02746690 + 15.66762000 -0.00530450 0.52919120 -0.28071900 0.07759400 -0.14507200 0.35854230 + 7.50348300 -0.00219420 0.52613700 -0.43502950 0.12054490 -0.14701850 0.29723730 + 3.31222300 -0.00156720 0.08634040 0.13102650 -0.04091310 -0.02284040 -0.05560670 + 1.55847100 0.00070060 -0.03666660 0.72871520 -0.26246710 0.74958120 -2.35786300 + 0.68391400 -0.00001330 -0.01644200 0.39852760 -0.25768170 -0.07729630 2.62219710 + 0.14675700 0.00007580 -0.00138020 0.01733970 0.43339760 -1.92800900 -0.09696180 + 0.07058300 -0.00006820 0.00098670 -0.00966160 0.54662560 1.06569450 -1.99104900 + 0.03144900 0.00003290 -0.00043850 0.00385200 0.18747110 0.60856320 1.72090500 + 0.01258000 -0.00000840 0.00010900 -0.00090970 0.00270480 0.09196060 -0.10051950 + 1 1 1 15 5 + 7721.48900000 0.00017940 -0.00005530 0.00001830 -0.00003460 0.00003990 + 1829.12600000 0.00157650 -0.00048580 0.00016140 -0.00030210 0.00034850 + 593.62800000 0.00878210 -0.00273220 0.00090230 -0.00170710 0.00197160 + 226.20540000 0.03607770 -0.01136920 0.00377270 -0.00706390 0.00815410 + 95.26145000 0.11272930 -0.03684800 0.01213510 -0.02300820 0.02661730 + 42.85920000 0.25609280 -0.08750780 0.02898860 -0.05424340 0.06262640 + 20.04971000 0.38909430 -0.14330720 0.04708140 -0.09111680 0.10665340 + 9.62088500 0.31513030 -0.09976090 0.03395630 -0.06773050 0.09339330 + 4.54137100 0.07892750 0.18578570 -0.06721070 0.14812740 -0.23558910 + 2.11350000 -0.01959520 0.47909010 -0.17287650 0.46037010 -0.68343630 + 0.94720100 -0.01837930 0.40815100 -0.16620750 0.03915710 0.63114560 + 0.39124300 -0.00505370 0.09750330 0.14589740 -0.91332880 0.89696110 + 0.15649700 0.00027940 -0.00155180 0.61178550 -0.15696580 -1.38206000 + 0.06259900 -0.00022310 0.00263140 0.35925890 0.64005450 0.16944950 + 0.02504000 0.00006380 -0.00070260 0.04073560 0.28359880 0.76562060 + 1 2 2 10 4 + 217.36880000 0.00090860 -0.00072370 0.00125890 -0.00161930 + 64.99976000 0.00775700 -0.00612900 0.01092110 -0.01394030 + 24.77314000 0.03509610 -0.02813160 0.04980140 -0.06542380 + 10.43614000 0.10690640 -0.08623050 0.16077490 -0.22105340 + 4.67965300 0.22354780 -0.18379140 0.32346140 -0.41836770 + 2.12562200 0.31482280 -0.22300410 0.24231990 0.18487330 + 0.94524200 0.31706310 -0.09948400 -0.34487070 0.78688110 + 0.40268500 0.24533970 0.24250460 -0.54964040 -0.34311580 + 0.15665100 0.11980180 0.42175960 0.03680090 -0.87041820 + 0.06266000 0.04248370 0.43580570 0.65109530 0.90154760 + 1 3 3 6 2 + 11.27490000 0.03258760 -0.07378730 + 4.46900000 0.15612850 -0.35717230 + 1.77130000 0.40094740 -0.48333090 + 0.70210000 0.45321070 0.23975430 + 0.27830000 0.23899830 0.52100980 + 0.11030000 0.05966160 0.18732480 +# COBALT (21s,15p,10d,6f) -> [6s,5p,4d,2f] +CO Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 4676708.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 + 700317.20000000 0.00006700 -0.00002040 0.00000760 -0.00000170 0.00000350 -0.00000550 + 159373.00000000 0.00035240 -0.00010750 0.00004000 -0.00000890 0.00001770 -0.00002790 + 45140.67000000 0.00148620 -0.00045380 0.00016920 -0.00003790 0.00007790 -0.00012220 + 14725.75000000 0.00538250 -0.00165000 0.00061480 -0.00013730 0.00026890 -0.00042470 + 5315.44800000 0.01726470 -0.00534190 0.00199590 -0.00044680 0.00093000 -0.00145680 + 2072.49800000 0.04930400 -0.01562390 0.00584290 -0.00130530 0.00252090 -0.00399180 + 858.82310000 0.12253550 -0.04092880 0.01543990 -0.00346240 0.00732690 -0.01146260 + 373.64370000 0.24860380 -0.09312740 0.03551540 -0.00794870 0.01498120 -0.02386790 + 168.96820000 0.35837910 -0.16965500 0.06696130 -0.01512480 0.03342110 -0.05222480 + 78.31971000 0.27841060 -0.19245090 0.07961680 -0.01794030 0.02931210 -0.04836930 + 35.53724000 0.06785880 0.04347140 -0.01872100 0.00395780 0.00996530 -0.01193170 + 17.04735000 -0.00115750 0.51737040 -0.31042280 0.07479190 -0.19610040 0.30946350 + 8.17553400 0.00192300 0.50464650 -0.46054150 0.11490080 -0.17626490 0.39054300 + 3.61157800 -0.00088960 0.09201290 0.13587240 -0.04223380 -0.03861910 -0.28532140 + 1.69746800 0.00038520 -0.00234550 0.73020260 -0.24686420 1.08415130 -2.05903400 + 0.74363600 -0.00015140 0.00224230 0.39330010 -0.24198820 -0.42626710 2.57812780 + 0.15832500 0.00006130 -0.00053850 0.01679520 0.37226090 -1.91956200 -0.61815020 + 0.07500900 -0.00005670 0.00050120 -0.00930160 0.56759560 1.37322520 -1.30766700 + 0.03309300 0.00002780 -0.00024560 0.00375190 0.21737940 0.27764580 1.32262520 + 0.01323700 -0.00000730 0.00006420 -0.00090600 0.00352470 0.13569010 0.10033550 + 1 1 1 15 5 + 8421.84200000 0.00017490 -0.00006400 0.00001880 -0.00003830 0.00003990 + 1995.00000000 0.00153770 -0.00056240 0.00016620 -0.00033620 0.00035810 + 647.48550000 0.00857460 -0.00316260 0.00093160 -0.00189450 0.00197280 + 246.77950000 0.03528970 -0.01316530 0.00389910 -0.00789320 0.00841770 + 103.96890000 0.11048560 -0.04258770 0.01259830 -0.02567960 0.02674400 + 46.81052000 0.25156270 -0.10095360 0.03016540 -0.06112280 0.06551270 + 21.92703000 0.38208840 -0.16409550 0.04922890 -0.10201960 0.10577100 + 10.53715000 0.30945670 -0.11461140 0.03475150 -0.07728850 0.10794080 + 4.98067800 0.08757280 0.18585070 -0.07188090 0.18257780 -0.29257760 + 2.31982400 0.00382660 0.48071240 -0.18284560 0.51785750 -0.65412750 + 1.03960900 0.00151230 0.40513110 -0.15347360 -0.05554230 0.76754230 + 0.42892100 -0.00028530 0.09651020 0.15599370 -0.93997170 0.67550470 + 0.17156800 0.00020140 -0.00155780 0.59752060 -0.05577780 -1.32197400 + 0.06862700 -0.00009280 0.00261270 0.36419420 0.61553970 0.22022440 + 0.02745100 0.00002890 -0.00069720 0.04018450 0.23599690 0.76020010 + 1 2 2 10 4 + 237.59280000 0.00092700 -0.00084720 0.00120630 -0.00171410 + 71.08881000 0.00793870 -0.00721600 0.01046470 -0.01490830 + 27.11903000 0.03606410 -0.03323240 0.04802990 -0.06950530 + 11.44826000 0.10968160 -0.10231590 0.15456280 -0.23750360 + 5.13954200 0.22645780 -0.21395030 0.31068290 -0.45108020 + 2.33269400 0.31367760 -0.24295660 0.20905210 0.26005330 + 1.03403000 0.31243550 -0.06620310 -0.35934790 0.80108240 + 0.43789900 0.24628330 0.29378190 -0.51288440 -0.47137080 + 0.16896300 0.12633170 0.41673020 0.07429740 -0.71721040 + 0.06758500 0.03900340 0.37130920 0.68550190 0.82498910 + 1 3 3 6 2 + 12.84030000 0.03236910 -0.07453890 + 5.08940000 0.15788750 -0.37667740 + 2.01720000 0.41073330 -0.47481310 + 0.79960000 0.45170690 0.27648130 + 0.31690000 0.22855470 0.50315310 + 0.12560000 0.05597530 0.17676000 +# NICKEL (21s,15p,10d,6f) -> [6s,5p,4d,2f] +NI Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 5048010.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 + 755918.10000000 0.00006680 -0.00002040 0.00000770 -0.00000170 0.00000360 -0.00000560 + 172026.20000000 0.00035100 -0.00010760 0.00004030 -0.00000890 0.00001810 -0.00002900 + 48724.57000000 0.00148020 -0.00045410 0.00017020 -0.00003750 0.00007960 -0.00012620 + 15894.89000000 0.00536130 -0.00165120 0.00061850 -0.00013620 0.00027480 -0.00044210 + 5737.46800000 0.01719850 -0.00534630 0.00200800 -0.00044320 0.00094960 -0.00150170 + 2237.05100000 0.04912750 -0.01564110 0.00587970 -0.00129480 0.00257820 -0.00416600 + 927.03020000 0.12216700 -0.04099880 0.01554880 -0.00343810 0.00748690 -0.01179840 + 403.34610000 0.24810880 -0.09339290 0.03580900 -0.00790000 0.01536150 -0.02506610 + 182.42820000 0.35826230 -0.17040030 0.06764850 -0.01506930 0.03423590 -0.05358670 + 84.58917000 0.27910230 -0.19374000 0.08065480 -0.01791070 0.03032360 -0.05236170 + 38.42293000 0.06830140 0.04354050 -0.01892620 0.00392190 0.00992020 -0.00783680 + 18.46879000 -0.00118350 0.51950270 -0.31545840 0.07504680 -0.20137340 0.31051000 + 8.86819000 0.00191620 0.50372390 -0.46110780 0.11324250 -0.18303880 0.44043500 + 3.91887000 -0.00088450 0.09139080 0.14489870 -0.04393570 -0.02175280 -0.39622500 + 1.83985300 0.00038170 -0.00227360 0.73044870 -0.24438380 1.09749980 -2.00536500 + 0.80466300 -0.00014830 0.00220820 0.38778550 -0.23485420 -0.46797710 2.63047080 + 0.16984600 0.00005850 -0.00051330 0.01622800 0.36865540 -1.85498200 -0.80559900 + 0.07937000 -0.00005370 0.00047480 -0.00891480 0.57243370 1.32221160 -1.12092700 + 0.03470000 0.00002660 -0.00023480 0.00364400 0.21592430 0.29731170 1.36863090 + 0.01388000 -0.00000710 0.00006240 -0.00089650 0.00028770 0.11571620 -0.01542830 + 1 1 1 15 5 + 9148.79600000 0.00017360 -0.00006400 0.00001960 -0.00004290 0.00004470 + 2167.17100000 0.00152660 -0.00056290 0.00017310 -0.00037840 0.00042100 + 703.38570000 0.00852130 -0.00316920 0.00097220 -0.00212800 0.00221460 + 268.13420000 0.03513410 -0.01321830 0.00407440 -0.00891460 0.00994010 + 113.00780000 0.11025030 -0.04287100 0.01321020 -0.02898040 0.03007480 + 50.91339000 0.25168060 -0.10196740 0.03171290 -0.06949990 0.07851530 + 23.87740000 0.38250460 -0.16592570 0.05192370 -0.11563460 0.11657620 + 11.48924000 0.30893670 -0.11411670 0.03605130 -0.09018240 0.15823130 + 5.43688400 0.08722900 0.18968800 -0.07725320 0.22442350 -0.46936450 + 2.53383700 0.00392060 0.48171720 -0.19414970 0.59429600 -0.66531670 + 1.13530900 0.00153920 0.40202030 -0.14772330 -0.16225690 1.24799050 + 0.46789100 -0.00026550 0.09551930 0.17187530 -1.03404300 0.06088250 + 0.18715600 0.00019940 -0.00154890 0.60426630 0.15003200 -1.22401600 + 0.07486200 -0.00009090 0.00258830 0.35544100 0.61273400 0.59511470 + 0.02994500 0.00002840 -0.00069060 0.02125060 0.09486060 0.50804730 + 1 2 2 10 4 + 258.86670000 0.00095250 -0.00092610 0.00123660 -0.00177870 + 77.49604000 0.00817990 -0.00792440 0.01074820 -0.01571750 + 29.58972000 0.03730820 -0.03662670 0.04958940 -0.07273200 + 12.51527000 0.11328720 -0.11305370 0.15987740 -0.25411760 + 5.62446800 0.23147570 -0.23263250 0.31923220 -0.46309120 + 2.55130300 0.31613600 -0.24935030 0.17919010 0.36602760 + 1.12806000 0.31084320 -0.03532690 -0.41307200 0.75610370 + 0.47537300 0.24210240 0.32694740 -0.47494000 -0.60471820 + 0.18212800 0.12298390 0.41969840 0.17118430 -0.55810490 + 0.07285100 0.03516760 0.31817540 0.63979400 0.78181900 + 1 3 3 6 2 + 14.21560000 0.03449540 -0.07796490 + 5.63450000 0.16793190 -0.39359110 + 2.23330000 0.42354040 -0.45649420 + 0.88520000 0.44325990 0.31147600 + 0.35090000 0.21579090 0.49201070 + 0.13910000 0.05136220 0.16482550 +# COPPER (21s,15p,10d,6f) -> [6s,5p,4d,2f] +CU Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 9148883.00000000 0.00000450 -0.00000140 0.00000000 0.00000000 0.00000000 0.00000000 + 1369956.00000000 0.00003470 -0.00001070 0.00000400 0.00000000 0.00000170 -0.00000290 + 311782.60000000 0.00018240 -0.00005610 0.00002100 -0.00000450 0.00000940 -0.00001540 + 88318.80000000 0.00077000 -0.00023700 0.00008860 -0.00001870 0.00003650 -0.00006340 + 28815.53000000 0.00279760 -0.00086380 0.00032360 -0.00006950 0.00014820 -0.00023880 + 10403.46000000 0.00905600 -0.00280830 0.00105020 -0.00022030 0.00042260 -0.00074630 + 4057.79100000 0.02644080 -0.00832980 0.00312940 -0.00067530 0.00147000 -0.00232870 + 1682.97400000 0.06918040 -0.02245400 0.00843860 -0.00176120 0.00328320 -0.00594890 + 733.75430000 0.15647990 -0.05456570 0.02077020 -0.00452220 0.01014890 -0.01569050 + 333.26770000 0.28318800 -0.11339210 0.04369710 -0.00904300 0.01588480 -0.03044290 + 156.43380000 0.34834740 -0.18512600 0.07460190 -0.01670180 0.04068720 -0.05907700 + 74.69721000 0.21729720 -0.15873810 0.06696040 -0.01288420 0.01192630 -0.04167230 + 33.32262000 0.03723950 0.16600910 -0.07944260 0.01333560 0.01022030 0.03684610 + 16.62237000 -0.00258070 0.56808840 -0.38487520 0.09790590 -0.29168770 0.38295340 + 8.20826000 0.00156040 0.39505050 -0.37246620 0.07249740 -0.02332030 0.36386430 + 3.60940000 -0.00067990 0.05193440 0.31938580 -0.06056550 -0.06553060 -0.83790950 + 1.68344900 0.00026190 -0.00105780 0.70435860 -0.29718440 1.32294460 -1.33277500 + 0.73375700 -0.00008680 0.00123940 0.27996240 -0.10637610 -1.05594100 2.35852380 + 0.11020700 0.00001770 -0.00011970 0.00579100 0.79532710 -1.23087800 -1.82846500 + 0.03878600 -0.00001290 0.00008860 -0.00266520 0.30758250 1.65313940 1.20324560 + 0.01551400 0.00000490 -0.00003400 0.00095220 0.01483550 -0.20155160 0.04477910 + 1 1 1 15 5 + 9713.25300000 0.00017840 -0.00006580 0.00002260 -0.00004700 0.00004950 + 2300.88900000 0.00156860 -0.00057820 0.00019820 -0.00041560 0.00048660 + 746.77060000 0.00875430 -0.00325660 0.00112040 -0.00232770 0.00245540 + 284.68060000 0.03608110 -0.01357800 0.00466570 -0.00979250 0.01150310 + 119.99990000 0.11299150 -0.04399850 0.01521570 -0.03165890 0.03321540 + 54.07386000 0.25664090 -0.10418090 0.03608110 -0.07599310 0.09109850 + 25.37321000 0.38518750 -0.16768020 0.05925500 -0.12447490 0.12482900 + 12.20962000 0.30288080 -0.10714430 0.03709930 -0.09551570 0.19632250 + 5.75742100 0.08164480 0.20500460 -0.09339450 0.27896170 -0.67869170 + 2.67340200 0.00338810 0.48293960 -0.22900240 0.62767590 -0.49863740 + 1.18683500 0.00157700 0.39022330 -0.12323690 -0.32615190 1.47981130 + 0.48159300 -0.00022080 0.09437740 0.23118240 -1.00099000 -0.46342030 + 0.19263700 0.00021200 -0.00154480 0.60241090 0.33267140 -0.93055400 + 0.07705500 -0.00008950 0.00264390 0.30652420 0.54404040 0.69217010 + 0.03082200 0.00002840 -0.00072740 0.01307760 0.05542390 0.36845720 + 1 2 2 10 4 + 249.34970000 0.00126400 -0.00155310 0.00186920 -0.00233540 + 74.63837000 0.01063890 -0.01311300 0.01612510 -0.02290710 + 28.37641000 0.04720950 -0.05895500 0.07240920 -0.09394700 + 11.94893000 0.13793660 -0.17782060 0.23628630 -0.37675940 + 5.31764600 0.26266750 -0.32716810 0.38296120 -0.32713530 + 2.36441700 0.33241630 -0.24099740 -0.16793750 0.95009690 + 1.01238600 0.30779900 0.18960650 -0.68246030 -0.04648790 + 0.40677300 0.21664100 0.50340450 0.08869930 -0.88560220 + 0.14733100 0.08407720 0.30703590 0.60278640 0.54282850 + 0.05893200 0.00504380 0.03253970 0.14438100 0.32722400 + 1 3 3 6 2 + 15.43330000 0.03901820 -0.08437670 + 6.11720000 0.18754340 -0.41437330 + 2.42460000 0.44621250 -0.41723570 + 0.96100000 0.42647410 0.35876800 + 0.38090000 0.19155910 0.47774570 + 0.15100000 0.04165180 0.15423760 +# ZINC (21s,15p,10d,6f) -> [6s,5p,4d,2f] +ZN Roos-ADZ-ANO + 4 + 1 0 0 21 6 + 5820021.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 + 871523.40000000 0.00006650 -0.00002050 0.00000780 -0.00000170 0.00000270 -0.00000590 + 198335.00000000 0.00034950 -0.00010800 0.00004080 -0.00000910 0.00001370 -0.00003010 + 56176.31000000 0.00147380 -0.00045590 0.00017230 -0.00003860 0.00005980 -0.00013300 + 18325.82000000 0.00533830 -0.00165780 0.00062590 -0.00013990 0.00020950 -0.00045660 + 6614.95500000 0.01712710 -0.00536850 0.00203290 -0.00045590 0.00071120 -0.00158960 + 2579.19900000 0.04894090 -0.01571240 0.00595460 -0.00133090 0.00197450 -0.00428140 + 1068.84900000 0.12179340 -0.04122570 0.01576690 -0.00354270 0.00559090 -0.01258460 + 465.10450000 0.24765890 -0.09406410 0.03637540 -0.00814300 0.01189240 -0.02556620 + 210.41300000 0.35824320 -0.17199640 0.06892730 -0.01561320 0.02539150 -0.05827530 + 97.61629000 0.27981700 -0.19585000 0.08237330 -0.01853580 0.02475170 -0.05034830 + 44.38020000 0.06857580 0.04532440 -0.02009310 0.00413200 0.00312860 -0.02002860 + 21.42308000 -0.00131270 0.52445220 -0.32530080 0.07898840 -0.14558310 0.36143710 + 10.30891000 0.00191630 0.50060100 -0.46020860 0.11413160 -0.14872710 0.36964340 + 4.55364500 -0.00087910 0.08947690 0.16339080 -0.04867670 0.03235680 -0.27535280 + 2.13282100 0.00037780 -0.00217430 0.72999360 -0.25153870 0.66517080 -2.09870600 + 0.92969700 -0.00014330 0.00213750 0.37667470 -0.23375600 -0.09666510 2.46453010 + 0.19214700 0.00005410 -0.00046910 0.01508170 0.43801720 -1.65751300 -0.10951070 + 0.08759500 -0.00004910 0.00043030 -0.00822400 0.55217390 0.75108880 -1.76128800 + 0.03770200 0.00002470 -0.00021650 0.00344840 0.16985730 0.73491840 1.53073600 + 0.01508100 -0.00000670 0.00005910 -0.00087620 0.00249730 0.07323190 -0.07747830 + 1 1 1 15 5 + 10684.58000000 0.00017140 -0.00006410 0.00001680 -0.00003600 0.00004200 + 2530.90300000 0.00150870 -0.00056380 0.00014820 -0.00031830 0.00037880 + 821.48200000 0.00843680 -0.00318040 0.00083380 -0.00178740 0.00208760 + 313.25220000 0.03489610 -0.01331030 0.00350650 -0.00753410 0.00897610 + 132.10940000 0.10993590 -0.04336340 0.01141350 -0.02449690 0.02862580 + 59.58751000 0.25205640 -0.10373190 0.02756400 -0.05930450 0.07089200 + 28.00399000 0.38327840 -0.16900020 0.04514620 -0.09830750 0.11494810 + 13.50425000 0.30782600 -0.11286720 0.03039090 -0.07579650 0.11746310 + 6.40188100 0.08651150 0.19638980 -0.06646510 0.18815810 -0.33659140 + 2.98576900 0.00408220 0.48297950 -0.16153150 0.46903910 -0.64064250 + 1.33690200 0.00158570 0.39676170 -0.13642790 -0.03999370 0.74529540 + 0.54996100 -0.00023230 0.09411040 0.11657870 -0.81822090 0.70157210 + 0.21998400 0.00019580 -0.00153060 0.54683600 -0.22067370 -1.15028400 + 0.08799400 -0.00008780 0.00254790 0.41490790 0.53820720 -0.05687820 + 0.03519800 0.00002740 -0.00067970 0.07954380 0.36284880 0.84283010 + 1 2 2 10 4 + 305.01150000 0.00102500 -0.00138600 0.00152390 -0.00179460 + 91.40003000 0.00884670 -0.01201630 0.01363620 -0.01752960 + 34.95829000 0.04068310 -0.05596400 0.06257500 -0.07605900 + 14.83697000 0.12323990 -0.17605410 0.21698560 -0.30775460 + 6.68074800 0.24793300 -0.34913890 0.40159130 -0.40478260 + 3.02902600 0.33086680 -0.27309330 -0.16958970 0.86315710 + 1.33483900 0.31736350 0.21104720 -0.70399180 0.12409940 + 0.55860800 0.22301480 0.51804310 0.13084190 -0.93622630 + 0.21174300 0.08092210 0.26108130 0.59401250 0.39627950 + 0.08469700 0.00354320 0.02024490 0.18018630 0.51834500 + 1 3 3 6 2 + 16.57440000 0.04557150 -0.09412220 + 6.56950000 0.21536030 -0.43664550 + 2.60390000 0.46964770 -0.37405330 + 1.03210000 0.40406900 0.42861550 + 0.40910000 0.16303650 0.47241450 + 0.16210000 0.02361610 0.09871230 +# BASIS="Roos Augmented Triple Zeta ANO" +#Elements References +#-------- ---------- +#H - Ne: P.O. Widmark, P.A. Malmqvist, B. Roos, Theor. Chim. Acta, 77, +# 291 (1990). +#Na - Ar: P.O. Widmark, B. J. Persson and B. Roos Theor. Chim. Acta, 79, +# 419 (1991). +#Sc - Zn: R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos, +# Theor. Chim. Acta, 92, 149 (1995). +# +# HYDROGEN (8s,4p,3d) -> [4s,3p,2d] +H Roos-ATZ-ANO + 3 + 1 0 0 8 4 + 188.61445000 0.00096390 -0.00131190 0.00242240 -0.01157010 + 28.27659600 0.00749200 -0.01034510 0.02033820 -0.08371540 + 6.42483000 0.03759540 -0.05049530 0.08963940 -0.44516630 + 1.81504100 0.14339500 -0.20738550 0.44229070 -1.14627100 + 0.59106300 0.34863630 -0.43508850 0.57571440 2.50318710 + 0.21214900 0.43829740 -0.02472970 -0.98028900 -1.58284930 + 0.07989100 0.16510660 0.32252600 -0.67215380 0.03096569 + 0.02796200 0.02102290 0.70727540 1.14176850 0.30862864 + 1 1 1 4 3 + 2.30500000 0.11279020 -0.21086880 0.75995010 + 0.80675000 0.41850750 -0.59437960 0.16461590 + 0.28236200 0.47000770 0.08968890 -1.37101400 + 0.09882700 0.18262600 0.86116340 1.05931550 + 1 2 2 3 2 + 1.81900000 0.27051340 -0.79380350 + 0.72760000 0.55101250 -0.09142520 + 0.29104000 0.33108660 0.86200330 +# HELIUM (9s,4p,3d) -> [4s,3p,2d] +HE Roos-ATZ-ANO + 3 + 1 0 0 9 4 + 1149.27050000 0.00035774 -0.00053060 0.00070544 -0.00047220 + 172.04457000 0.00277289 -0.00403300 0.00705199 -0.01047220 + 39.08046500 0.01429838 -0.02258040 0.03126037 -0.01940990 + 11.03617300 0.05586749 -0.10262550 0.32197965 -0.71273560 + 3.56415200 0.16336284 -0.45771141 1.00474880 -0.01013290 + 1.24044300 0.33133146 -0.60596530 -1.29080400 1.93433390 + 0.44731600 0.41429728 0.57131336 -0.47258960 -2.54165900 + 0.16420600 0.18903228 0.54758341 0.95308829 0.89814050 + 0.05747200 0.00515606 0.01165900 0.05061692 0.54395940 + 1 1 1 4 3 + 4.55000000 0.08926060 -0.18673500 0.85489228 + 1.59250000 0.38050238 -0.51173450 0.10926707 + 0.55737500 0.44912372 -0.19815060 -1.26381200 + 0.19508100 0.27765440 0.99587976 0.90243325 + 1 2 2 3 2 + 3.40000000 0.28055213 -0.95147161 + 1.36000000 0.56558317 0.18505878 + 0.54400000 0.30332967 0.69874000 +# LITHIUM (14s,9p,4d,3f) -> [5s,4p,3d,2f] +LI Roos-ATZ-ANO + 4 + 1 0 0 14 5 + 9497.93440000 0.00007470 -0.00001100 0.00000640 -0.00004010 0.00015530 + 1416.81120000 0.00058360 -0.00008570 0.00004890 -0.00031020 0.00121290 + 321.45994000 0.00306100 -0.00045070 0.00026580 -0.00164650 0.00634650 + 91.12416300 0.01260110 -0.00186300 0.00106850 -0.00663950 0.02593170 + 29.99989100 0.04234720 -0.00635750 0.00397710 -0.02266020 0.08532950 + 11.01763100 0.11475800 -0.01776730 0.01120300 -0.05824470 0.21962470 + 4.37280100 0.23936590 -0.03979680 0.03121890 -0.12226070 0.40388970 + 1.83125600 0.35759180 -0.07012820 0.06165080 -0.13524710 0.36488270 + 0.80226100 0.30337580 -0.10294690 0.15065020 -0.05426510 -0.55096830 + 0.36264800 0.08637930 -0.09370780 0.18747830 0.08320130 -1.38761000 + 0.11399500 0.00264390 0.22012880 -1.09410700 1.74793500 1.98390880 + 0.05123700 0.00121700 0.59337740 -0.29242230 -1.64630700 -0.75902980 + 0.02246800 0.00056200 0.29452750 0.84809440 -0.74085420 -0.68444260 + 0.00786000 0.00001970 0.02495030 0.44800090 1.30386500 0.64145200 + 1 1 1 9 4 + 13.11950400 0.00144900 -0.00232680 0.00948250 -0.01053320 + 3.07742420 0.00799580 -0.01122420 0.06320780 -0.07342820 + 1.09880050 0.02134850 -0.03446260 0.17514660 -0.24101740 + 0.43577840 0.05011950 -0.03387750 0.57689390 -0.88596330 + 0.18024320 0.19547390 -0.45445200 0.55635160 1.62517800 + 0.07613330 0.41911190 -0.49630840 -1.29108200 -0.33356840 + 0.03254650 0.34816470 0.48858790 0.20705210 -1.25048500 + 0.01401820 0.15059750 0.56023390 0.42867280 0.94681210 + 0.00490640 0.01570330 0.07028070 0.00433120 0.20398210 + 1 2 2 4 3 + 0.45000000 0.02237290 -0.03046180 0.17667930 + 0.15750000 0.37508790 -0.57345880 0.99447180 + 0.05512500 0.46891730 -0.27418710 -1.55262100 + 0.01929380 0.36536290 0.95628830 0.87869010 + 1 3 3 3 2 + 0.24000000 0.38777830 -0.37956520 + 0.09600000 0.40160980 -0.61030860 + 0.03840000 0.44614990 1.09006880 +# BERYLLIUM (14s,9p,4d,3f) -> [5s,4p,3d,2f] +BE Roos-ATZ-ANO + 4 + 1 0 0 14 5 + 22628.59900000 0.00005330 -0.00001020 0.00001240 -0.00001630 0.00002030 + 3372.31810000 0.00041810 -0.00008040 0.00009760 -0.00010870 0.00013930 + 760.35040000 0.00222600 -0.00042810 0.00051670 -0.00072720 0.00089930 + 211.74048000 0.00956280 -0.00184870 0.00225260 -0.00232140 0.00303920 + 67.22346800 0.03481790 -0.00680080 0.00822820 -0.01240240 0.01555530 + 23.37217700 0.10594610 -0.02137190 0.02644130 -0.02509110 0.03697740 + 8.72137300 0.24566320 -0.05303520 0.06578970 -0.11646220 0.15845460 + 3.46809100 0.38607360 -0.10045770 0.13010640 -0.06311670 0.08359830 + 1.45214400 0.31037320 -0.13751390 0.19754920 -0.67003370 0.95775190 + 0.60861500 0.06389400 -0.06507040 0.07492650 1.22635800 -3.52772300 + 0.25768600 -0.00153140 0.32457320 -1.38872200 1.07468780 3.75338910 + 0.10417600 0.00118250 0.61816430 0.15458290 -2.96245500 -1.19402400 + 0.04242700 -0.00025210 0.20476750 1.02601810 1.56000350 -1.24778000 + 0.01484900 0.00007380 0.00430350 0.02577770 0.28184410 1.35910940 + 1 1 1 9 4 + 33.71018400 0.00103780 -0.00121420 0.00258730 -0.00228730 + 8.05764950 0.00660870 -0.00561260 0.02089540 -0.05162490 + 2.83647140 0.02155900 -0.02547970 0.05737160 -0.02179070 + 1.09996570 0.06087780 -0.01144150 0.26426850 -1.01121800 + 0.44339640 0.20355730 -0.51385070 1.06476000 0.73527740 + 0.18222640 0.45796690 -0.49080920 -1.43630700 0.91566940 + 0.07572410 0.36859060 0.72214520 -0.05473260 -1.93169500 + 0.03168540 0.06306410 0.43076220 0.77703460 1.16330190 + 0.01108990 0.00210970 0.00225560 -0.03205040 0.20468350 + 1 2 2 4 3 + 1.40000000 0.00667730 -0.01038680 0.18372870 + 0.49000000 0.24681340 0.89258070 0.84247000 + 0.17150000 0.65744630 -0.15070990 -1.49449700 + 0.06002500 0.25351910 -0.68121650 1.11748040 + 1 3 3 3 2 + 0.50000000 0.32812970 -1.10394400 + 0.20000000 0.65980420 0.65022980 + 0.08000000 0.16284720 0.35201450 +# BORON (14s,9p,4d,3f) -> [5s,4p,3d,2f] +B Roos-ATZ-ANO + 4 + 1 0 0 14 5 + 33360.21700000 0.00005830 -0.00001210 0.00001210 -0.00001800 0.00002150 + 4972.09520000 0.00045650 -0.00009500 0.00009450 -0.00012920 0.00013760 + 1125.64170000 0.00240890 -0.00050280 0.00049970 -0.00077710 0.00096490 + 316.49136000 0.01016310 -0.00212640 0.00211920 -0.00278200 0.00280310 + 102.00726000 0.03609550 -0.00767440 0.00765190 -0.01256000 0.01654500 + 36.29587300 0.10598100 -0.02321790 0.02340450 -0.03012700 0.03061560 + 13.97141000 0.23956540 -0.05694680 0.05811560 -0.11132910 0.16803220 + 5.74115600 0.37377260 -0.10625770 0.11167390 -0.10474970 0.02641520 + 2.49426800 0.30814650 -0.14576940 0.17056230 -0.45988410 0.82053220 + 1.11420200 0.07769280 -0.04302850 0.01726760 0.67401790 -2.15453300 + 0.42154900 0.00147970 0.37194410 -0.99890440 1.50425190 1.02175820 + 0.16963300 0.00049910 0.56520900 -0.22657220 -2.47604300 1.70610160 + 0.06853500 -0.00002620 0.19212690 1.02945500 0.57766700 -3.08376400 + 0.02398700 0.00002360 0.02191280 0.22137860 0.74299930 1.80833780 + 1 1 1 9 4 + 55.00000000 0.00101860 -0.00077760 0.00075900 -0.00322100 + 13.36610100 0.00739580 -0.00577680 0.00591510 -0.03257940 + 4.13539400 0.03225140 -0.02261340 0.01360090 -0.13130910 + 1.48125600 0.09834640 -0.06968340 0.03206280 -0.68095730 + 0.60213600 0.23180240 -0.25511460 0.62952610 -0.34919830 + 0.25563600 0.34124360 -0.36077860 0.17326490 1.39374620 + 0.11115100 0.29329830 0.06123950 -0.89178530 -0.35297960 + 0.04764800 0.16959510 0.29599380 -0.35355500 -0.77473540 + 0.01667700 0.15075690 0.66292780 0.84690410 0.57687380 + 1 2 2 4 3 + 1.20000000 0.08034580 -0.12246280 0.51304620 + 0.42000000 0.42193580 -0.56047330 0.50979380 + 0.14700000 0.46391670 -0.08942600 -1.31899900 + 0.05145000 0.28557340 0.90159380 0.86638550 + 1 3 3 3 2 + 0.85000000 0.18252190 -0.47733130 + 0.34000000 0.39464530 -0.65781140 + 0.13600000 0.61043750 0.95136720 +# CARBON (14s,9p,4d,3f) -> [5s,4p,3d,2f] +C Roos-ATZ-ANO + 4 + 1 0 0 14 5 + 50557.50100000 0.00005530 -0.00001200 0.00001190 -0.00001560 0.00001740 + 7524.78560000 0.00043430 -0.00009400 0.00009270 -0.00011400 0.00012320 + 1694.32760000 0.00231590 -0.00050280 0.00049890 -0.00067310 0.00076340 + 472.82279000 0.00987290 -0.00214760 0.00211800 -0.00253230 0.00270030 + 151.71075000 0.03521950 -0.00779420 0.00777840 -0.01090030 0.01267800 + 53.91874600 0.10419380 -0.02376340 0.02363280 -0.02778070 0.03028660 + 20.65931100 0.24127410 -0.06002350 0.06163060 -0.09587130 0.12014640 + 8.38397600 0.38401740 -0.11539850 0.11896800 -0.12478060 0.12427730 + 3.57701500 0.30823710 -0.15390090 0.18806210 -0.39324600 0.55304310 + 1.54711800 0.06830550 -0.01459460 -0.05403040 0.67960040 -1.66049700 + 0.61301300 0.00077820 0.38958490 -0.98141370 1.19786900 0.21977070 + 0.24606800 0.00099050 0.53972910 -0.10967580 -1.89795200 2.65683290 + 0.09908700 -0.00008930 0.18840600 0.88473560 -0.00446140 -3.59655600 + 0.03468000 0.00004710 0.02585750 0.29649830 1.01421480 1.85211290 + 1 1 1 9 4 + 83.33315500 0.00122410 -0.00114440 0.00146690 -0.00372130 + 19.55761100 0.00943890 -0.00897960 0.01445530 -0.03798440 + 6.08036500 0.04177440 -0.03784560 0.04663730 -0.16980420 + 2.17931700 0.13183300 -0.12927080 0.23665370 -0.81141520 + 0.86515000 0.27891190 -0.37840220 0.60887340 0.24217300 + 0.36194400 0.36686630 -0.26921370 -0.39177930 1.30306730 + 0.15474000 0.27905910 0.29175420 -0.87002290 -1.20014200 + 0.06542900 0.13804810 0.54366980 0.42005050 -0.09054520 + 0.02290000 0.03419500 0.26283080 0.57994970 0.56980090 + 1 2 2 4 3 + 1.90000000 0.09873120 -0.14550130 0.56376830 + 0.66500000 0.45296610 -0.50768090 0.43125920 + 0.23275000 0.43624570 -0.10156300 -1.27799800 + 0.08146300 0.27192500 0.92519220 0.83542050 + 1 3 3 3 2 + 1.25000000 0.31136500 -0.50413800 + 0.50000000 0.51596730 -0.43737190 + 0.20000000 0.37742310 1.01472460 +# NITROGEN (14s,9p,4d,3f) -> [5s,4p,3d,2f] +N Roos-ATZ-ANO + 4 + 1 0 0 14 5 + 74761.71500000 0.00005020 -0.00001120 0.00000970 -0.00001210 0.00001870 + 11123.65400000 0.00039460 -0.00008780 0.00007650 -0.00009030 0.00012930 + 2512.68570000 0.00208850 -0.00046670 0.00040480 -0.00051790 0.00082180 + 703.77729000 0.00890790 -0.00199310 0.00173980 -0.00200460 0.00277580 + 225.47879000 0.03208840 -0.00730330 0.00634560 -0.00836000 0.01376940 + 79.61581000 0.09744740 -0.02282590 0.02014050 -0.02274400 0.03116420 + 30.23728300 0.23178950 -0.05922070 0.05240310 -0.07448660 0.13563680 + 12.26362200 0.37769110 -0.11561210 0.10665170 -0.11086000 0.13557620 + 5.26508600 0.31879170 -0.15650830 0.15833880 -0.29833890 0.66633410 + 2.33347100 0.08237820 -0.02310580 -0.00500510 0.32128220 -1.62494200 + 0.90185600 0.00279050 0.37564760 -0.84187200 1.17102980 -0.38598650 + 0.35833600 0.00024650 0.54576530 -0.15905630 -0.86495620 3.23066540 + 0.14109300 -0.00002890 0.21035430 0.59120260 -1.22379300 -3.51745000 + 0.04938300 0.00000970 0.01278950 0.57660530 1.44458050 1.52006560 + 1 1 1 9 4 + 126.66657000 0.00114230 -0.00095650 0.00142010 -0.00270580 + 29.83738900 0.00895910 -0.00757630 0.01254390 -0.03026210 + 9.39403800 0.04053750 -0.03369470 0.05099130 -0.11909920 + 3.40510400 0.12949010 -0.11334370 0.20571180 -0.62785490 + 1.35000000 0.27678080 -0.30554980 0.54520410 -0.21161480 + 0.55769600 0.36888890 -0.27339530 -0.15225420 1.40746300 + 0.23244900 0.29346190 0.20192520 -0.83771660 -0.66666490 + 0.09426400 0.12846830 0.49253440 0.04965950 -0.68070720 + 0.03299200 0.03905860 0.40980120 0.74594410 0.74984860 + 1 2 2 4 3 + 2.75000000 0.12053068 -0.17333210 0.61298904 + 0.96250000 0.50760685 -0.47399030 0.31696608 + 0.33687500 0.44539556 0.03678810 -1.21666300 + 0.11790600 0.15876917 0.89316126 0.87035573 + 1 3 3 3 2 + 1.80000000 0.33068755 -0.76707010 + 0.72000000 0.55560706 -0.01115110 + 0.28800000 0.30748869 0.80193318 +# OXYGEN (14s,9p,4d,3f) -> [5s,4p,3d,2f] +O Roos-ATZ-ANO + 4 + 1 0 0 14 5 + 105374.95000000 0.00004590 -0.00001050 0.00000900 -0.00001090 0.00001810 + 15679.24000000 0.00036070 -0.00008250 0.00007050 -0.00008220 0.00012130 + 3534.54470000 0.00191980 -0.00044120 0.00037570 -0.00046750 0.00080930 + 987.36516000 0.00820670 -0.00188640 0.00161460 -0.00184650 0.00257700 + 315.97875000 0.02972570 -0.00695400 0.00593400 -0.00755850 0.01377940 + 111.65428000 0.09045580 -0.02172080 0.01878660 -0.02108680 0.02811120 + 42.69945100 0.21740540 -0.05685130 0.04946830 -0.06675110 0.13747540 + 17.39559600 0.36876570 -0.11396350 0.10303990 -0.10936730 0.12206900 + 7.43830900 0.33727980 -0.16202010 0.16205860 -0.27314310 0.73734930 + 3.22286200 0.09675050 -0.03338000 0.00093670 0.20971370 -1.70575100 + 1.25387700 0.00256740 0.36550680 -0.82242510 1.20348070 -0.35040600 + 0.49515500 0.00137460 0.55200310 -0.10179020 -0.67746940 3.14299460 + 0.19166500 -0.00014100 0.22363930 0.42539390 -1.42988400 -3.34748100 + 0.06708300 0.00006830 0.00657450 0.68770280 1.48910680 1.40123750 + 1 1 1 9 4 + 200.00000000 0.00089330 -0.00083840 0.00126180 -0.00195280 + 46.53336700 0.00736900 -0.00684910 0.01116280 -0.02434040 + 14.62180900 0.03493920 -0.03285050 0.05183160 -0.09447540 + 5.31306400 0.11529850 -0.11000600 0.19788450 -0.54898560 + 2.10252500 0.25832310 -0.31352630 0.57076520 -0.34954760 + 0.85022300 0.36962310 -0.31960110 -0.17892910 1.46590890 + 0.33759700 0.32387890 0.22172430 -0.89820770 -0.75718940 + 0.12889200 0.14679890 0.56226160 0.26666430 -0.59056730 + 0.04511200 0.03361270 0.30132510 0.62589940 0.79593210 + 1 2 2 4 3 + 3.75000000 0.12849340 -0.21820550 0.62420930 + 1.31250000 0.52118840 -0.48176950 0.24030630 + 0.45937500 0.43457840 0.13575950 -1.18364200 + 0.16078100 0.14574090 0.82977340 0.92087220 + 1 3 3 3 2 + 2.35000000 0.36341110 -0.88354060 + 0.94000000 0.56215550 0.22624080 + 0.37600000 0.26352790 0.67223250 +# FLUORINE (14s,9p,4d,3f) -> [5s,4p,3d,2f] +F Roos-ATZ-ANO + 4 + 1 0 0 14 5 + 103109.46000000 0.00006370 -0.00001480 0.00001510 -0.00001540 0.00002450 + 15281.00700000 0.00050280 -0.00011720 0.00011870 -0.00011600 0.00016930 + 3441.53920000 0.00266770 -0.00062390 0.00063630 -0.00065960 0.00108910 + 967.09483000 0.01120030 -0.00262800 0.00265990 -0.00255000 0.00356210 + 314.03534000 0.03909800 -0.00935030 0.00960680 -0.01023610 0.01777030 + 113.44230000 0.11226570 -0.02784900 0.02843360 -0.02676290 0.03582820 + 44.64472700 0.24720420 -0.06768800 0.07198310 -0.08293450 0.16274940 + 18.94287400 0.36803450 -0.12305420 0.13103930 -0.11416490 0.12263700 + 8.53274300 0.29086170 -0.15221800 0.20316170 -0.31608660 0.80374170 + 3.91940100 0.07810240 -0.00757940 -0.09159900 0.44872390 -2.23161400 + 1.56815700 0.00354030 0.37593130 -1.00702500 1.16053510 0.63328330 + 0.62329000 0.00091570 0.54384820 0.01746270 -1.36957000 2.29000020 + 0.24086100 0.00007650 0.21277460 0.74900270 -0.60414010 -3.12315900 + 0.08430100 0.00002050 0.00664220 0.34476920 1.29671020 1.53811960 + 1 1 1 9 4 + 245.33029000 0.00098800 -0.00097930 0.00140030 -0.00214470 + 56.91900500 0.00829110 -0.00834100 0.01356230 -0.02797690 + 17.60456800 0.04073900 -0.04074570 0.06060520 -0.11268560 + 6.27499500 0.13533040 -0.14552660 0.26782200 -0.68476350 + 2.44703000 0.28096370 -0.35562750 0.58183690 0.02453600 + 0.99506000 0.35883510 -0.25371630 -0.42803960 1.38243700 + 0.40397300 0.30381120 0.28087000 -0.79915710 -1.14451700 + 0.15481000 0.13893790 0.56520350 0.46852140 -0.20204710 + 0.05418400 0.02581860 0.23237080 0.48624410 0.68548720 + 1 2 2 4 3 + 5.00000000 0.13035590 -0.28336550 0.64835310 + 1.75000000 0.52550550 -0.53295890 0.08528130 + 0.61250000 0.44216400 0.33934740 -1.07624500 + 0.21437500 0.12327470 0.67721890 1.00032870 + 1 3 3 3 2 + 3.20000000 0.35649820 -0.89941610 + 1.28000000 0.58411540 0.26248020 + 0.51200000 0.24042220 0.65173540 +# NEON (14s,9p,4d,3f) -> [5s,4p,3d,2f] +NE Roos-ATZ-ANO + 4 + 1 0 0 14 5 + 166165.08000000 0.00004720 -0.00001110 0.00001380 -0.00001340 0.00001870 + 23107.52400000 0.00040070 -0.00009420 0.00011550 -0.00010150 0.00013780 + 5060.15390000 0.00219320 -0.00051800 0.00064920 -0.00065470 0.00092610 + 1384.61230000 0.00958760 -0.00226650 0.00276320 -0.00232050 0.00310600 + 436.51258000 0.03507340 -0.00845930 0.01073360 -0.01138250 0.01639810 + 153.47148000 0.10465170 -0.02604860 0.03183250 -0.02534250 0.03407520 + 59.38908700 0.23771230 -0.06535970 0.08719600 -0.10583830 0.16092110 + 24.86196700 0.36960610 -0.12226570 0.15298110 -0.09837220 0.13776010 + 11.01570400 0.30616090 -0.15857100 0.28479790 -0.52302700 0.88474080 + 4.96517500 0.08419850 -0.00602870 -0.19295490 1.12262340 -2.83224200 + 1.93650300 0.00370350 0.38289570 -1.32258800 0.49014010 2.19101090 + 0.76572800 0.00096540 0.53886490 0.49012790 -1.73790500 0.44521020 + 0.29553800 0.00005400 0.21144870 0.75461750 0.39778720 -2.20758300 + 0.10343800 0.00002680 0.00280490 0.06136710 0.89004130 1.52725550 + 1 1 1 9 4 + 234.94500000 0.00158260 -0.00221020 0.00339890 -0.00759070 + 55.07738500 0.01257670 -0.01851140 0.03630470 -0.04185460 + 17.38954900 0.05698650 -0.08152120 0.14392890 -0.43275860 + 6.38953700 0.16812300 -0.29235700 0.73364640 -0.77251740 + 2.54208200 0.30738600 -0.54030600 -0.10766930 2.10381540 + 1.03376400 0.35831120 0.09151550 -1.21431500 -1.59728600 + 0.41878800 0.27869380 0.60908800 0.64108330 -0.00261610 + 0.16462700 0.09521110 0.24352740 0.35686170 0.63860640 + 0.05761900 0.00210200 0.00713030 0.01895010 -0.00225460 + 1 2 2 4 3 + 6.42000000 0.13708560 -0.42047260 0.74155800 + 2.24700000 0.54471000 -0.55929570 -0.34783030 + 0.78645000 0.44972740 0.70000990 -0.65982570 + 0.27525750 0.06537090 0.33900230 1.02106730 + 1 3 3 3 2 + 4.19000000 0.34597040 -0.93628700 + 1.67600000 0.61486820 0.33666420 + 0.67040000 0.20832290 0.60353970 +# SODIUM (17s,12p,5d,4f) -> [6s,5p,3d,2f] +NA Roos-ATZ-ANO + 4 + 1 0 0 17 6 + 138773.72000000 0.00007636 -0.00001870 0.00000255 -0.00000230 0.00000364 -0.00000170 + 20325.89900000 0.00052939 -0.00012910 0.00001760 -0.00001600 0.00002582 -0.00001000 + 5878.60490000 0.00183722 -0.00045110 0.00006160 -0.00005530 0.00008615 -0.00004890 + 2015.43730000 0.00653431 -0.00159820 0.00021769 -0.00019860 0.00032753 -0.00012770 + 739.62658000 0.02092231 -0.00521350 0.00071184 -0.00063400 0.00100249 -0.00077750 + 280.82116000 0.06426610 -0.01627270 0.00221369 -0.00199710 0.00347727 -0.00272200 + 108.71501000 0.17089923 -0.04645830 0.00632867 -0.00546590 0.00977528 -0.01681110 + 42.60157200 0.35610342 -0.11144450 0.01509121 -0.01276240 0.02880208 -0.07091840 + 16.82981700 0.40213461 -0.18537340 0.02530901 -0.01876960 0.05266945 -0.23941720 + 6.68644860 0.12746393 -0.06005440 0.00808949 -0.00747550 0.02852077 -0.06083470 + 2.66748770 0.00061064 0.35924086 -0.05305070 0.03897469 -0.18124290 0.78439608 + 1.06746210 0.00338457 0.57207971 -0.11164110 0.08327536 -0.14683560 0.84719710 + 0.42818910 -0.00132870 0.22321420 -0.13831340 0.20560497 -0.33984270 -2.03625300 + 0.17208010 0.00085748 -0.00502860 -0.02990100 -0.04683150 0.65955083 -0.24226820 + 0.06925880 -0.00047610 0.00595957 0.44900485 -0.79823140 1.85913770 2.35803770 + 0.02790920 0.00022186 -0.00253770 0.47484493 -0.57595290 -3.55761200 -2.25578000 + 0.01116330 -0.00006380 0.00078635 0.22905052 1.44086540 1.88655310 0.90445966 + 1 1 1 12 5 + 383.79172000 0.00102867 -0.00011860 0.00015162 -0.00018580 0.00002038 + 94.39807200 0.00743093 -0.00086340 0.00110681 -0.00115460 -0.00049790 + 32.36150700 0.03273646 -0.00379970 0.00487773 -0.00606080 0.00196514 + 12.05435200 0.11687036 -0.01384260 0.01792042 -0.01828510 -0.00087320 + 4.64171860 0.27753763 -0.03315040 0.04350073 -0.05598100 0.05166830 + 1.81728760 0.39800015 -0.04899740 0.06554272 -0.05672000 -0.01024290 + 0.71827120 0.32331086 -0.04658270 0.07245938 -0.15067210 0.47624183 + 0.28558030 0.09433492 -0.03024570 0.09073829 -0.00335500 -0.88974630 + 0.11399470 0.00109373 0.22294313 -0.76763740 1.54882680 -0.26055090 + 0.04562920 0.00178158 0.50923252 -0.39771490 -1.89946400 1.90119440 + 0.01830100 -0.00069800 0.37196823 0.92303779 0.39892154 -2.63448100 + 0.00732040 0.00022539 0.04475107 0.17065606 0.64929030 1.68088220 + 1 2 2 5 3 + 0.86260360 0.02177426 -0.01348600 0.02840092 + 0.34514180 -0.00721860 -0.00299870 -0.20618900 + 0.13809690 0.33517471 -0.46667530 -1.21588300 + 0.05525480 0.36379749 -0.62374900 1.83133530 + 0.02210190 0.49254995 1.10909490 -0.92087030 + 1 3 3 4 2 + 0.32814490 0.01063271 -0.03833350 + 0.15734730 -0.49599110 -0.30098330 + 0.07544890 -0.26287320 -0.64602910 + 0.03017960 -0.47485960 1.12421000 +# MAGNESIUM (17s,12p,5d,4f) -> [6s,5p,3d,2f] +MG Roos-ATZ-ANO + 4 + 1 0 0 17 6 + 169973.87000000 0.00007417 -0.00001880 0.00000379 -0.00000440 0.00000684 -0.00000710 + 24699.06600000 0.00051736 -0.00013060 0.00002638 -0.00003080 0.00004631 -0.00004210 + 7175.48510000 0.00177276 -0.00045010 0.00009109 -0.00010460 0.00016849 -0.00019220 + 2478.79200000 0.00623864 -0.00157940 0.00031906 -0.00037490 0.00054725 -0.00044000 + 917.73259000 0.01976587 -0.00509070 0.00103163 -0.00118030 0.00193137 -0.00229800 + 351.75140000 0.06017463 -0.01575210 0.00318903 -0.00375480 0.00545737 -0.00428070 + 137.51557000 0.16016295 -0.04484030 0.00913931 -0.01046200 0.01729461 -0.02100840 + 54.43028600 0.33917581 -0.10853870 0.02227591 -0.02638960 0.03812473 -0.02842980 + 21.72256900 0.40883352 -0.18759800 0.03965557 -0.04506790 0.07914147 -0.10871400 + 8.71944840 0.15183413 -0.08683860 0.01868253 -0.02557030 0.01594961 0.06640619 + 3.51471660 0.00195927 0.33464216 -0.08001640 0.10765675 -0.13968240 -0.01738970 + 1.42121320 0.00418518 0.59813818 -0.18827570 0.21164824 -0.53435960 1.14513150 + 0.57607650 -0.00187660 0.23180428 -0.21162620 0.43129749 -0.28133200 -1.77632600 + 0.23395250 0.00120338 -0.00693860 0.14066560 -0.96823710 3.08684680 -0.12364070 + 0.09515600 -0.00067450 0.00680179 0.68477064 -0.97343960 -3.53760100 3.00224390 + 0.03875100 0.00031460 -0.00280300 0.34545022 1.46805860 1.02585020 -4.22933300 + 0.01550040 -0.00008880 0.00083003 0.00874972 0.09800990 0.56587909 2.41537470 + 1 1 1 12 5 + 557.13078000 0.00079833 -0.00016120 0.00013230 -0.00021600 0.00031544 + 135.48388000 0.00589231 -0.00119310 0.00094881 -0.00048420 0.00072367 + 47.21295800 0.02583591 -0.00524640 0.00431193 -0.00750940 0.01089367 + 18.00095500 0.09406296 -0.01931180 0.01513244 -0.00373040 0.00243732 + 7.11466070 0.24134480 -0.05049450 0.04187188 -0.07988840 0.12540044 + 2.86302400 0.38746464 -0.08296280 0.06595574 0.01126479 0.01067632 + 1.16401850 0.35595067 -0.08827490 0.09294055 -0.56057880 1.09323020 + 0.47630470 0.12288168 -0.03970790 0.05017503 0.66659154 -3.22292200 + 0.19573560 0.00380787 0.42165449 -0.75622220 1.23752910 3.64862140 + 0.08067830 0.00230283 0.58978450 -0.18127870 -2.36745000 -2.39119800 + 0.03332660 -0.00085890 0.10380275 1.03897020 1.29736030 0.71760597 + 0.01333060 0.00027579 0.00502440 0.09524704 0.07151495 0.17597721 + 1 2 2 5 3 + 1.04456440 0.01605667 -0.04289690 0.20912538 + 0.48574730 0.02264646 0.18907793 -0.90436520 + 0.22588410 0.46449386 0.77129122 -0.29454590 + 0.10504150 0.47219231 -0.32119970 1.57346520 + 0.04201660 0.16336646 -0.76069020 -1.16827500 + 1 3 3 4 2 + 0.49952380 0.00588707 -0.30407460 + 0.28386680 -0.51196050 -1.11399300 + 0.16131440 -0.46978720 1.10670980 + 0.06452580 -0.11745110 0.30597008 +# ALUMINUM (17s,12p,5d,4f) -> [6s,5p,3d,2f] +AL Roos-ATZ-ANO + 4 + 1 0 0 17 6 + 208459.49000000 0.00007078 -0.00001840 0.00000432 -0.00000430 0.00000648 -0.00000780 + 29971.59800000 0.00049759 -0.00012920 0.00003029 -0.00003050 0.00004502 -0.00004730 + 8764.45650000 0.00167444 -0.00043710 0.00010265 -0.00010220 0.00015532 -0.00021000 + 3060.70730000 0.00580246 -0.00151200 0.00035421 -0.00035890 0.00052217 -0.00047560 + 1147.49630000 0.01811648 -0.00479430 0.00112743 -0.00111920 0.00171468 -0.00243970 + 445.75595000 0.05440537 -0.01462910 0.00343446 -0.00348670 0.00506469 -0.00446160 + 176.70642000 0.14492054 -0.04143990 0.00980341 -0.00974050 0.01501684 -0.02177380 + 70.94362000 0.31321200 -0.10118870 0.02408671 -0.02459030 0.03577722 -0.03013250 + 28.72400000 0.41334250 -0.18447700 0.04527494 -0.04498180 0.07132737 -0.11759120 + 11.69892300 0.19059653 -0.12273700 0.03095121 -0.03404100 0.04282415 0.04163135 + 4.78536970 0.00707487 0.27348316 -0.07575180 0.08910950 -0.13355890 -0.03258050 + 1.96375180 0.00484032 0.61530733 -0.22480450 0.22809994 -0.44484980 1.22705040 + 0.80785940 -0.00233010 0.28146024 -0.25485420 0.38525013 -0.52149340 -1.45069000 + 0.33299060 0.00153518 -0.00503600 0.20149503 -0.80088860 2.94805910 -1.20188000 + 0.13746930 -0.00086880 0.00796206 0.68310534 -0.99962600 -2.57699600 4.27550510 + 0.05682380 0.00040223 -0.00353640 0.30782923 1.19801100 -0.19367300 -4.77835900 + 0.02272950 -0.00011120 0.00100247 0.02408008 0.36451428 1.10610360 2.32923960 + 1 1 1 12 5 + 677.76458000 0.00079717 -0.00013730 0.00015515 -0.00016860 0.00036347 + 164.83442000 0.00589941 -0.00101230 0.00113147 -0.00108570 0.00162437 + 57.68342400 0.02586307 -0.00449520 0.00508163 -0.00558830 0.01256209 + 22.10867400 0.09471373 -0.01657140 0.01841598 -0.01713210 0.02439129 + 8.78775140 0.24484796 -0.04414490 0.05014804 -0.05622460 0.13515491 + 3.55708740 0.39837993 -0.07248030 0.08138367 -0.07224890 0.06998835 + 1.45487800 0.35294610 -0.07465500 0.09799899 -0.16960580 0.56219989 + 0.59893630 0.10280005 0.01880214 -0.01844020 0.10547020 -1.54752200 + 0.24763730 0.00234580 0.27739515 -0.62774810 1.09587210 0.33806270 + 0.10269950 0.00175805 0.44207475 -0.24598520 -0.80230420 1.69032720 + 0.04268530 -0.00053410 0.29055057 0.35129892 -0.92384590 -2.21506500 + 0.01707410 0.00019528 0.16625332 0.65543563 1.16081480 1.10120160 + 1 2 2 5 3 + 1.26731440 0.01856849 -0.00676530 0.15132202 + 0.50951300 0.11745821 0.20578256 -0.90596570 + 0.20484530 0.50149748 0.54053298 -0.04591540 + 0.08235630 0.37968233 -0.08920980 1.26723600 + 0.03294250 0.20021391 -0.87110670 -0.98171750 + 1 3 3 4 2 + 0.56231110 0.08418120 -0.20789430 + 0.27076610 0.45945383 -0.40496500 + 0.13038030 0.38017523 -0.17522960 + 0.05215210 0.29286740 0.97536728 +# SILICON (17s,12p,5d,4f) -> [6s,5p,3d,2f] +SI Roos-ATZ-ANO + 4 + 1 0 0 17 6 + 250095.97000000 0.00006815 -0.00001820 0.00000470 -0.00000490 0.00000688 -0.00000870 + 35803.20000000 0.00048017 -0.00012780 0.00003305 -0.00003480 0.00004735 -0.00005180 + 10522.48300000 0.00159626 -0.00042650 0.00011064 -0.00011490 0.00016522 -0.00023760 + 3701.77450000 0.00547507 -0.00146180 0.00037778 -0.00040070 0.00053088 -0.00049020 + 1399.39330000 0.01693706 -0.00458450 0.00119120 -0.00123290 0.00179852 -0.00273600 + 548.38895000 0.05041784 -0.01387010 0.00359228 -0.00382010 0.00503523 -0.00444650 + 219.36269000 0.13450267 -0.03917820 0.01024273 -0.01061380 0.01559960 -0.02415990 + 88.88225900 0.29476401 -0.09635060 0.02530364 -0.02708780 0.03568620 -0.03015270 + 36.32337700 0.41279726 -0.18176200 0.04932521 -0.05122020 0.07863781 -0.13753650 + 14.93346300 0.21885760 -0.14523390 0.04049616 -0.04663010 0.04948931 0.04506541 + 6.16634850 0.01352631 0.22989807 -0.06985640 0.09190140 -0.11137450 -0.07232060 + 2.55455650 0.00478761 0.62379847 -0.25411200 0.26901327 -0.55229290 1.49441380 + 1.06095070 -0.00235090 0.31543582 -0.28611330 0.46077703 -0.38840900 -2.00225000 + 0.44150240 0.00157700 -0.00276260 0.24639415 -1.05620100 2.95347820 -0.52493620 + 0.18401680 -0.00091180 0.00903722 0.68019181 -0.78471120 -2.85560200 3.77092740 + 0.07679620 0.00041644 -0.00390620 0.28966706 1.20426300 0.09215286 -4.55747700 + 0.03071850 -0.00011400 0.00111144 0.02414823 0.29679859 1.03482600 2.28671740 + 1 1 1 12 5 + 843.53382000 0.00074369 -0.00015740 0.00016602 -0.00019250 0.00040030 + 204.90726000 0.00552015 -0.00116560 0.00119789 -0.00115190 0.00205111 + 72.24878700 0.02411287 -0.00515290 0.00545750 -0.00647660 0.01387012 + 27.96136500 0.08883573 -0.01917230 0.01962832 -0.01827540 0.03298719 + 11.23228200 0.23494251 -0.05231320 0.05586579 -0.06800600 0.15230781 + 4.59693730 0.39732250 -0.09000870 0.09197956 -0.07758320 0.11866287 + 1.90148330 0.36181185 -0.09250120 0.11503921 -0.21432990 0.47363973 + 0.79178280 0.10524773 0.03870909 -0.06483660 0.25572048 -1.68302500 + 0.33116620 0.00256555 0.34152769 -0.68318220 1.07773340 0.83716261 + 0.13894230 0.00177329 0.46110561 -0.16360950 -1.24468400 1.19892260 + 0.05842570 -0.00045410 0.25855921 0.61750164 -0.38355030 -2.07338700 + 0.02337030 0.00017881 0.07566560 0.44097775 1.02251980 1.18870140 + 1 2 2 5 3 + 2.01053330 0.02221051 -0.00195270 0.13166768 + 0.79109810 0.10356980 0.15356092 -0.66150530 + 0.31127870 0.50813164 0.48959332 -0.45910920 + 0.12248090 0.35117535 0.11387560 1.54430360 + 0.04899240 0.25071127 -0.98489900 -0.99944500 + 1 3 3 4 2 + 0.71849250 0.11009981 -0.17967440 + 0.34744460 0.46295659 -0.23375030 + 0.16801530 0.32345259 -0.47263890 + 0.06720610 0.34355047 1.10869610 +# PHOSPHORUS (17s,12p,5d,4f) -> [6s,5p,3d,2f] +P Roos-ATZ-ANO + 4 + 1 0 0 17 6 + 296647.55000000 0.00006562 -0.00001780 0.00000495 -0.00000380 0.00000594 -0.00000860 + 42380.03000000 0.00046254 -0.00012560 0.00003483 -0.00002680 0.00004144 -0.00005490 + 12503.85600000 0.00152412 -0.00041530 0.00011560 -0.00008660 0.00013959 -0.00021710 + 4422.49370000 0.00518926 -0.00141400 0.00039175 -0.00030500 0.00046280 -0.00056060 + 1681.84780000 0.01595159 -0.00440030 0.00122727 -0.00091310 0.00148861 -0.00240580 + 663.21490000 0.04720087 -0.01323730 0.00367506 -0.00287280 0.00434089 -0.00514180 + 267.00585000 0.12619981 -0.03733840 0.01047976 -0.00779880 0.01277688 -0.02090760 + 108.89592000 0.27982529 -0.09244400 0.02602575 -0.02049300 0.03096216 -0.03617190 + 44.79731400 0.41030382 -0.17908160 0.05218594 -0.03865600 0.06543104 -0.11613130 + 18.54031200 0.24188220 -0.16174870 0.04842224 -0.04197400 0.05707014 -0.02312510 + 7.70709950 0.02071709 0.19399810 -0.06270700 0.06559604 -0.09386140 0.01864200 + 3.21437500 0.00443622 0.62785121 -0.27648210 0.19549449 -0.41005510 1.12156650 + 1.34401270 -0.00216870 0.34320722 -0.31132840 0.38636227 -0.48607910 -0.63232570 + 0.56308700 0.00148760 -0.00010200 0.27584791 -0.75348860 1.95041420 -2.92756700 + 0.23628700 -0.00087720 0.00993085 0.67745539 -0.54814350 -0.29309150 5.81150950 + 0.09928110 0.00039698 -0.00418080 0.28560830 0.26985002 -2.30754900 -5.02116300 + 0.03971240 -0.00010790 0.00119275 0.01675006 0.97010724 1.77847660 1.92707230 + 1 1 1 12 5 + 1018.41220000 0.00071159 -0.00016880 0.00015264 -0.00022110 0.00040331 + 247.39820000 0.00528387 -0.00125010 0.00110387 -0.00137890 0.00219003 + 87.79048200 0.02297828 -0.00550960 0.00500340 -0.00741670 0.01392847 + 34.24860000 0.08494327 -0.02057220 0.01814153 -0.02236340 0.03590870 + 13.87701400 0.22803285 -0.05717830 0.05241729 -0.07944690 0.15612489 + 5.73030980 0.39658377 -0.10153640 0.08911554 -0.10183150 0.14452546 + 2.39200680 0.36766734 -0.10487000 0.10677427 -0.22045860 0.41344622 + 1.00527670 0.10640781 0.05753445 -0.07211440 0.35066535 -1.65083300 + 0.42439290 0.00281028 0.37524649 -0.60909640 0.97783112 0.86123612 + 0.17973060 0.00165268 0.45668244 -0.16157330 -1.12189900 1.21750160 + 0.07629100 -0.00040110 0.22572156 0.54191860 -0.50591410 -2.11577900 + 0.03051640 0.00016315 0.06188888 0.53980064 1.02634120 1.19234360 + 1 2 2 5 3 + 2.72018530 0.02567866 -0.01281640 0.14954306 + 1.07222220 0.12037513 0.17873934 -0.66586430 + 0.42264050 0.55955359 0.50423470 -0.40061210 + 0.16659330 0.37100935 -0.11770020 1.53419160 + 0.06663730 0.12126366 -0.88859820 -1.09500900 + 1 3 3 4 2 + 0.89440190 0.17144038 -0.37580420 + 0.44087230 0.50049572 -0.39497070 + 0.21731660 0.37145759 0.26674267 + 0.08692660 0.13902900 0.76247795 +# SULFUR (17s,12p,5d,4f) -> [6s,5p,3d,2f] +S Roos-ATZ-ANO + 4 + 1 0 0 17 6 + 346348.23000000 0.00006370 -0.00001760 0.00000516 -0.00000380 0.00000585 -0.00000910 + 49391.14600000 0.00044935 -0.00012410 0.00003629 -0.00002730 0.00004096 -0.00005710 + 14610.99000000 0.00147142 -0.00040760 0.00011970 -0.00008760 0.00013668 -0.00023300 + 5187.20950000 0.00498429 -0.00138200 0.00040336 -0.00030730 0.00045296 -0.00056250 + 1980.96760000 0.01525241 -0.00427630 0.00125841 -0.00091510 0.00144216 -0.00257760 + 784.63139000 0.04494424 -0.01281620 0.00374805 -0.00286710 0.00420970 -0.00506850 + 317.32779000 0.12035338 -0.03610970 0.01069509 -0.00777990 0.01231522 -0.02231470 + 130.01976000 0.26908335 -0.08987260 0.02665475 -0.02053900 0.03016574 -0.03570240 + 53.73820800 0.40722490 -0.17728880 0.05454724 -0.03956760 0.06449660 -0.12800240 + 22.34589600 0.25831856 -0.17312010 0.05462756 -0.04600480 0.06268013 -0.02145890 + 9.33325120 0.02714669 0.16887115 -0.05692420 0.06098330 -0.08761680 -0.01890560 + 3.91118680 0.00400872 0.63115534 -0.29658550 0.20575809 -0.39434690 1.29060600 + 1.64320660 -0.00192710 0.36103178 -0.32932730 0.40570893 -0.55180690 -0.88556930 + 0.69174560 0.00134644 0.00184135 0.30470795 -0.81899290 1.99993610 -2.71487600 + 0.29167360 -0.00081150 0.01069710 0.67383630 -0.44471340 -0.27829840 5.68938710 + 0.12314410 0.00036382 -0.00432300 0.27748421 0.18735812 -2.35282500 -4.92890200 + 0.04925760 -0.00009870 0.00124248 0.01304772 1.00722580 1.79232710 1.86654110 + 1 1 1 12 5 + 1129.12690000 0.00077145 -0.00019700 0.00018333 -0.00028000 0.00043230 + 274.03515000 0.00572945 -0.00146240 0.00130515 -0.00172590 0.00288638 + 97.40258400 0.02477182 -0.00640040 0.00600239 -0.00940080 0.01459323 + 38.08551800 0.09109122 -0.02387630 0.02129088 -0.02797840 0.04821802 + 15.47103300 0.24064577 -0.06532010 0.06221627 -0.10067960 0.16282315 + 6.40565900 0.40976882 -0.11476930 0.09978781 -0.11767160 0.20594756 + 2.68128280 0.35226804 -0.10657020 0.11944864 -0.25665430 0.24014052 + 1.13000500 0.08382797 0.11048130 -0.15959890 0.68243796 -1.82669700 + 0.47839950 0.00271787 0.41795827 -0.67011450 0.66515564 1.80214550 + 0.20318050 0.00078655 0.42517813 0.01331064 -1.44513800 0.02939534 + 0.08649230 0.00011535 0.19228231 0.64871747 0.12745221 -1.46966500 + 0.03459690 0.00003404 0.04207771 0.37095119 0.77294449 1.12615110 + 1 2 2 5 3 + 3.00536790 0.03293922 -0.03191870 0.15012046 + 1.21729760 0.16386221 0.29392107 -0.82383320 + 0.49305560 0.58677406 0.46210890 -0.04964110 + 0.19970780 0.31916052 -0.32360540 1.32176930 + 0.07988310 0.08508563 -0.75561170 -1.11803800 + 1 3 3 4 2 + 1.10009880 0.20845644 -0.59442000 + 0.52721330 0.55071337 -0.33649890 + 0.25266270 0.33354097 0.71034940 + 0.10106510 0.06724721 0.35946202 +# CHLORINE (17s,12p,5d,4f) -> [6s,5p,3d,2f] +CL Roos-ATZ-ANO + 4 + 1 0 0 17 6 + 399432.47000000 0.00006215 -0.00001740 0.00000531 -0.00000470 0.00000595 -0.00000920 + 56908.83300000 0.00043838 -0.00012290 0.00003739 -0.00003370 0.00004122 -0.00005590 + 16874.76900000 0.00142781 -0.00040130 0.00012271 -0.00010830 0.00013955 -0.00024330 + 6010.02780000 0.00481620 -0.00135560 0.00041159 -0.00037410 0.00044686 -0.00051850 + 2303.28300000 0.01468157 -0.00417440 0.00127960 -0.00112330 0.00146844 -0.00270980 + 915.65994000 0.04311398 -0.01247260 0.00379416 -0.00346090 0.00411004 -0.00455620 + 371.72009000 0.11558388 -0.03510470 0.01083171 -0.00951860 0.01251189 -0.02342010 + 152.89109000 0.26016348 -0.08775020 0.02707379 -0.02486630 0.02954625 -0.03194480 + 63.43630300 0.40382380 -0.17564250 0.05631797 -0.04964540 0.06763368 -0.13915220 + 26.48172300 0.27179877 -0.18206990 0.05980454 -0.05901320 0.06396442 -0.00532620 + 11.10411200 0.03338125 0.14753370 -0.05113350 0.06729192 -0.07622940 -0.08114670 + 4.67162890 0.00356211 0.63295111 -0.31267210 0.26850578 -0.44555880 1.49579950 + 1.97045200 -0.00165600 0.37614178 -0.34374380 0.51536265 -0.53191500 -1.37186000 + 0.83279460 0.00117962 0.00380802 0.32577967 -1.11610500 2.38922930 -2.02018700 + 0.35254090 -0.00073110 0.01133746 0.66892575 -0.52914520 -1.29926400 5.24741420 + 0.14943410 0.00032425 -0.00444450 0.27170146 0.76655700 -1.50478700 -4.98513400 + 0.05977360 -0.00008790 0.00129047 0.01386816 0.59696595 1.65737770 2.06108180 + 1 1 1 12 5 + 1288.97160000 0.00078181 -0.00021070 0.00020575 -0.00031720 0.00045514 + 312.24430000 0.00581729 -0.00157040 0.00146090 -0.00194620 0.00362539 + 111.34634000 0.02503057 -0.00683040 0.00673436 -0.01067180 0.01501985 + 43.73608700 0.09188004 -0.02552010 0.02376316 -0.03157490 0.06149816 + 17.85652400 0.24258072 -0.06974890 0.07010553 -0.11574860 0.16963861 + 7.43276590 0.41394424 -0.12387560 0.11161894 -0.12908650 0.28532032 + 3.12825380 0.34789086 -0.10851620 0.12978530 -0.27649330 0.03758123 + 1.32572140 0.07717314 0.13894281 -0.23354130 0.89183689 -1.85478400 + 0.56441910 0.00312835 0.42954359 -0.67189630 0.41342424 2.43376840 + 0.24107410 0.00050049 0.40829131 0.10952051 -1.53837700 -0.94026680 + 0.10320890 0.00034786 0.18156256 0.66424757 0.46781029 -0.77329620 + 0.04128360 -0.00002380 0.03396053 0.30179468 0.59904463 0.92109142 + 1 2 2 5 3 + 3.62045610 0.03682298 -0.04843800 0.16746529 + 1.47757170 0.17638808 0.39297464 -0.94489600 + 0.60302300 0.59139283 0.47951806 0.27892621 + 0.24610430 0.30996037 -0.56212450 1.04819660 + 0.09844170 0.06672018 -0.56257760 -1.12710900 + 1 3 3 4 2 + 1.35689640 0.22438063 -0.68736230 + 0.66136460 0.56956395 -0.26104400 + 0.32235560 0.30148671 0.82343588 + 0.12894220 0.04940109 0.21671325 +# ARGON (17s,12p,5d,4f) -> [6s,5p,3d,2f] +AR Roos-ATZ-ANO + 4 + 1 0 0 17 6 + 455476.77000000 0.00006096 -0.00001730 0.00000544 -0.00000530 0.00000579 -0.00001010 + 64817.74300000 0.00043020 -0.00012220 0.00003829 -0.00003750 0.00003978 -0.00005880 + 19256.98700000 0.00139466 -0.00039690 0.00012513 -0.00012020 0.00013641 -0.00027260 + 6877.00730000 0.00468779 -0.00133670 0.00041795 -0.00041340 0.00042380 -0.00051080 + 2643.48770000 0.01424066 -0.00409860 0.00129572 -0.00123820 0.00143205 -0.00305700 + 1054.23750000 0.04169365 -0.01221340 0.00382578 -0.00379760 0.00386068 -0.00436370 + 429.37122000 0.11183053 -0.03433220 0.01092652 -0.01045540 0.01216691 -0.02637120 + 177.18859000 0.25298878 -0.08610070 0.02735689 -0.02735260 0.02778303 -0.03036920 + 73.76394500 0.40044790 -0.17427680 0.05765806 -0.05546770 0.06724781 -0.16095030 + 30.89700700 0.28245090 -0.18902660 0.06394978 -0.06865230 0.06200867 0.01248080 + 12.99948200 0.03906305 0.13009718 -0.04572820 0.07055596 -0.06041520 -0.15431860 + 5.48767930 0.00314565 0.63399171 -0.32577250 0.30115546 -0.46387010 1.83591150 + 2.32257160 -0.00139160 0.38815020 -0.35331040 0.61789886 -0.49311320 -2.05303400 + 0.98498070 0.00101034 0.00573222 0.33817566 -1.43377400 2.41394970 -1.20832800 + 0.41839730 -0.00064850 0.01193554 0.66223091 -0.27094710 -1.53597500 4.63521250 + 0.17795940 0.00028402 -0.00449410 0.27636906 0.77596409 -1.27729400 -4.69611700 + 0.07118380 -0.00007710 0.00131952 0.00949692 0.50334371 1.63788950 1.98829450 + 1 1 1 12 5 + 1462.49620000 0.00078756 -0.00022120 0.00029752 -0.00045430 0.00038932 + 354.06731000 0.00586048 -0.00165140 0.00201545 -0.00318150 0.00580901 + 126.69779000 0.02510137 -0.00713990 0.00979652 -0.01511580 0.01133247 + 49.98909500 0.09200774 -0.02671710 0.03265686 -0.05279920 0.10360929 + 20.50929500 0.24317197 -0.07307220 0.10366041 -0.17027200 0.13463887 + 8.58046410 0.41674542 -0.13132950 0.14799999 -0.23127500 0.54075660 + 3.63010490 0.34542045 -0.10964210 0.20744830 -0.20352810 -0.95625510 + 1.54652800 0.07305360 0.16048636 -0.50796850 1.74529250 -0.50691800 + 0.66193690 0.00294397 0.43595556 -0.80424020 -1.39630300 2.32780040 + 0.28424280 -0.00023940 0.40458441 0.69669502 -0.47271850 -2.63217100 + 0.12234630 0.00028995 0.17125106 0.46331690 0.89125570 1.09251950 + 0.04893850 -0.00009340 0.01351308 0.04908714 0.06889766 0.35266723 + 1 2 2 5 3 + 4.32884170 0.04003444 -0.05753400 0.16735357 + 1.77423020 0.18334334 0.42320227 -0.96674040 + 0.72719060 0.59072873 0.45075094 0.33376377 + 0.29804820 0.30437283 -0.56963190 1.00414720 + 0.11921930 0.06258812 -0.55102580 -1.11944400 + 1 3 3 4 2 + 1.63117400 0.23597497 -0.76592680 + 0.82032880 0.57618801 -0.17377420 + 0.41254910 0.27800823 0.84810472 + 0.16501960 0.04019225 0.16638315 +# SCANDIUM (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +SC Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 2715278.00000000 0.00000900 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 406598.40000000 0.00007030 -0.00002060 0.00000730 -0.00000180 0.00000260 -0.00000380 0.00000510 0.00000000 + 92530.04000000 0.00036940 -0.00010830 0.00003810 -0.00000940 0.00001340 -0.00001890 0.00002330 -0.00000320 + 26207.92000000 0.00155730 -0.00045720 0.00016110 -0.00003970 0.00005780 -0.00008580 0.00011740 -0.00001470 + 8549.42900000 0.00563820 -0.00166130 0.00058530 -0.00014420 0.00020370 -0.00028470 0.00033930 -0.00004710 + 3085.97500000 0.01806450 -0.00537480 0.00189710 -0.00046690 0.00068540 -0.00103110 0.00144770 -0.00017810 + 1203.17200000 0.05144550 -0.01567320 0.00554030 -0.00136660 0.00191410 -0.00262930 0.00299550 -0.00042980 + 498.48690000 0.12707080 -0.04083870 0.01453930 -0.00358060 0.00531270 -0.00814650 0.01185640 -0.00142260 + 216.73600000 0.25490550 -0.09186680 0.03306540 -0.00818040 0.01128470 -0.01500180 0.01553210 -0.00240110 + 97.87476000 0.36017450 -0.16483380 0.06115120 -0.01512000 0.02309850 -0.03719520 0.05878880 -0.00667270 + 45.20433000 0.26994140 -0.18091270 0.07020760 -0.01759940 0.02223440 -0.02357950 0.00528310 -0.00314330 + 20.21187000 0.06163750 0.05165400 -0.02111350 0.00550800 0.00012430 -0.02279820 0.09434560 -0.00609790 + 9.57475100 -0.00137010 0.50475000 -0.27065280 0.07005320 -0.12218900 0.23648630 -0.46579960 0.04625290 + 4.54034600 0.00205340 0.50458120 -0.44054920 0.12312720 -0.14779690 0.13085050 0.10415480 0.01739340 + 1.99568700 -0.00095410 0.09393700 0.06285390 -0.02804590 -0.03470180 0.23841110 -0.88418510 0.04824640 + 0.94221500 0.00043550 -0.00297080 0.71691260 -0.24417280 0.64622190 -1.77116600 4.00662690 -0.40686840 + 0.41784500 -0.00018700 0.00248250 0.44287950 -0.32519970 0.15556920 1.29776820 -4.97894900 0.46797940 + 0.09576100 0.00009670 -0.00080170 0.02330730 0.35832950 -2.27616700 3.27082980 7.87419890 0.69915480 + 0.05135100 -0.00009370 0.00076540 -0.01372210 0.60752200 1.15412310 -6.65044700 -9.85628200 -3.30406900 + 0.02387800 0.00004130 -0.00033710 0.00463010 0.20971750 0.73089930 4.26392470 5.32791980 4.81968330 + 0.00955100 -0.00000960 0.00007800 -0.00096690 0.00735930 0.10275990 -0.71246510 -1.36913800 -2.85896200 + 1 1 1 15 7 + 4609.88500000 0.00019180 -0.00006450 0.00001890 -0.00002410 0.00003140 -0.00000370 0.00006720 + 1092.15600000 0.00168010 -0.00056470 0.00016800 -0.00021600 0.00028190 -0.00009380 0.00033050 + 354.33680000 0.00927530 -0.00314160 0.00092260 -0.00117490 0.00153070 -0.00018100 0.00327360 + 134.80760000 0.03752900 -0.01284830 0.00383000 -0.00492860 0.00643370 -0.00216920 0.00731900 + 56.60258000 0.11490240 -0.04053780 0.01193470 -0.01520350 0.01981900 -0.00187070 0.04399470 + 25.33410000 0.25439250 -0.09287680 0.02796510 -0.03616710 0.04726480 -0.01843640 0.04132910 + 11.74033000 0.37991660 -0.14765040 0.04354370 -0.05550180 0.07284370 0.00517070 0.21606010 + 5.56925900 0.30955560 -0.11280680 0.03528510 -0.04666140 0.06440110 -0.07381960 -0.04754280 + 2.59495800 0.08713980 0.15761620 -0.06168620 0.08722140 -0.11917420 0.14285680 0.23806450 + 1.19635100 0.00256100 0.47136960 -0.15801900 0.22269450 -0.38254400 -0.09680990 -2.55856900 + 0.53505900 0.00122680 0.43009950 -0.22299720 0.36197370 -0.39389800 0.45403420 4.31709930 + 0.22077600 -0.00047590 0.10180830 0.15843480 -0.88835790 2.19800400 -1.45299000 -3.68183000 + 0.08831000 0.00022640 -0.00184220 0.70244750 -0.40959980 -2.39692000 2.62863880 2.28377620 + 0.03532400 -0.00011100 0.00290250 0.28120420 0.91905930 0.89636100 -3.13249300 -1.07370600 + 0.01413000 0.00003470 -0.00078270 0.01348200 0.21314870 0.35148690 1.96084820 0.28495100 + 1 2 2 10 5 + 110.21970000 0.00082590 -0.00072360 0.00088820 -0.00079750 0.00131880 + 32.80041000 0.00668110 -0.00582090 0.00727290 -0.00574830 0.01552580 + 12.31300000 0.02815940 -0.02479120 0.03053470 -0.02734940 0.04659410 + 5.06381900 0.08372590 -0.07372960 0.09263050 -0.07108940 0.20849080 + 2.22554700 0.17840110 -0.15786200 0.19890520 -0.19284550 0.28675450 + 0.99234300 0.26729480 -0.22085100 0.26567710 -0.17873910 0.58272510 + 0.43636100 0.30373220 -0.20962350 0.09014130 -0.03909720 -2.16466900 + 0.18570500 0.29501850 0.05386540 -0.65848460 1.37404170 2.18450990 + 0.07344100 0.19903620 0.43826460 -0.39701430 -1.98588300 -1.25616900 + 0.02937600 0.09880500 0.51004480 0.89538510 1.16147000 0.44271170 + 1 3 3 6 3 + 2.84150000 0.03457760 -0.09573200 0.13599950 + 1.12630000 0.09785270 -0.21698380 0.33213270 + 0.44640000 0.34953560 -0.57644500 0.49380450 + 0.17690000 0.54494830 0.14682810 -1.24770000 + 0.07010000 0.23054040 0.57506500 0.81525440 + 0.02780000 0.03096220 0.20992140 0.20469110 + 1 4 4 4 2 + 1.60710000 -0.03124780 -0.17126050 + 0.63170000 -0.19912470 -0.40228810 + 0.24830000 -0.43510610 0.05517030 + 0.09760000 -0.16454480 0.44274080 +# TITANIUM (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +TI Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 3014643.00000000 0.00000890 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 451432.90000000 0.00006930 -0.00002050 0.00000730 -0.00000180 0.00000260 -0.00000530 0.00000530 -0.00000530 + 102733.80000000 0.00036440 -0.00010770 0.00003850 -0.00000950 0.00001350 -0.00002630 0.00002920 -0.00003280 + 29098.17000000 0.00153640 -0.00045480 0.00016260 -0.00004010 0.00005870 -0.00012000 0.00011610 -0.00011140 + 9492.33000000 0.00556280 -0.00165290 0.00059090 -0.00014580 0.00020570 -0.00039620 0.00045570 -0.00053040 + 3426.34600000 0.01782860 -0.00534850 0.00191600 -0.00047270 0.00069770 -0.00144350 0.00134220 -0.00122050 + 1335.89600000 0.05081180 -0.01560890 0.00559920 -0.00138220 0.00193150 -0.00365790 0.00441360 -0.00535560 + 553.50260000 0.12571800 -0.04072220 0.01471710 -0.00363470 0.00543140 -0.01144970 0.01006050 -0.00838210 + 240.69250000 0.25299350 -0.09187640 0.03356770 -0.00830710 0.01140250 -0.02093470 0.02766260 -0.03603000 + 108.72930000 0.35959430 -0.16550280 0.06237530 -0.01548490 0.02391930 -0.05291360 0.04026960 -0.02489570 + 50.26457000 0.27246950 -0.18360090 0.07240540 -0.01810670 0.02240970 -0.03314180 0.07324130 -0.12295430 + 22.58004000 0.06359560 0.04772320 -0.01969540 0.00495790 0.00244170 -0.03572990 -0.05679990 0.17036170 + 10.71432000 -0.00122450 0.50578510 -0.27814850 0.07274550 -0.12994700 0.34737590 -0.16965990 -0.02547000 + 5.09354600 0.00201170 0.50661980 -0.44779230 0.12462260 -0.14412390 0.19621750 -0.76563180 1.42375220 + 2.24418300 -0.00093570 0.09464750 0.07571830 -0.03012510 -0.04266210 0.21600550 1.37733270 -3.69996800 + 1.05957000 0.00042050 -0.00280280 0.72182450 -0.25472070 0.68771070 -2.54289500 0.71862210 3.42508630 + 0.46884900 -0.00017760 0.00244130 0.43305370 -0.31128130 0.08970370 2.53447060 -2.56707700 -1.00954000 + 0.10614300 0.00008640 -0.00072980 0.02190390 0.39641780 -2.20071600 0.65481180 5.20872300 -2.39533300 + 0.05526200 -0.00008290 0.00069790 -0.01256510 0.58239440 1.16817660 -3.07838800 -5.98295700 5.66622560 + 0.02546500 0.00003760 -0.00031470 0.00450140 0.19898060 0.68247570 2.18525880 1.89911920 -5.71171100 + 0.01018600 -0.00000900 0.00007490 -0.00096630 0.00465100 0.09670200 -0.12137220 0.47574670 2.69579320 + 1 1 1 15 7 + 5181.15700000 0.00018720 -0.00006430 0.00001780 -0.00002460 0.00003720 -0.00005500 0.00003440 + 1227.46100000 0.00164140 -0.00056350 0.00015780 -0.00021600 0.00030350 -0.00044230 0.00074570 + 398.27120000 0.00908300 -0.00314250 0.00086990 -0.00120360 0.00181820 -0.00268410 0.00167520 + 151.58670000 0.03689510 -0.01290430 0.00362100 -0.00495220 0.00694320 -0.01009190 0.01739890 + 63.69633000 0.11355990 -0.04095070 0.01136290 -0.01573360 0.02391530 -0.03527760 0.01936750 + 28.54733000 0.25317900 -0.09460300 0.02679910 -0.03658610 0.05029720 -0.07263650 0.14811200 + 13.26129000 0.38016760 -0.15139560 0.04214160 -0.05944900 0.09593970 -0.14494120 -0.00414360 + 6.31035200 0.31020000 -0.11414090 0.03368180 -0.04678460 0.05786020 -0.14247940 0.63592460 + 2.95187500 0.08777410 0.16320570 -0.05898500 0.07944800 -0.08846610 0.31125940 -1.91295700 + 1.36537000 0.00294910 0.47321730 -0.15122720 0.27628380 -0.65664460 1.43894680 1.31107870 + 0.61141500 0.00131940 0.42451320 -0.20347950 0.27142190 0.11031280 -2.78088700 0.71779750 + 0.25254800 -0.00042150 0.10183770 0.11806170 -0.79246970 1.61485710 1.85240650 -2.24014800 + 0.10101900 0.00021980 -0.00167870 0.69383950 -0.46317480 -1.74849600 -0.07210230 2.90907530 + 0.04040800 -0.00010630 0.00283920 0.31458520 0.84321160 0.31630340 -1.14942500 -2.70645000 + 0.01616300 0.00003320 -0.00076640 0.01638690 0.29045090 0.63388040 0.97774750 1.42394160 + 1 2 2 10 5 + 134.35650000 0.00082950 -0.00066820 0.00107010 -0.00145030 0.00228580 + 40.04189000 0.00686720 -0.00549600 0.00903560 -0.01239650 0.01652190 + 15.12976000 0.02978290 -0.02413250 0.03925760 -0.05422370 0.08713510 + 6.27699000 0.08973600 -0.07293950 0.12440160 -0.17800620 0.25177540 + 2.78141000 0.19339830 -0.15795350 0.25010250 -0.33545420 0.54087000 + 1.25360200 0.28934680 -0.21643350 0.28000330 -0.18766830 -0.64286510 + 0.55740500 0.31794410 -0.18224060 -0.08899850 0.78380040 -0.80912680 + 0.23975900 0.27588610 0.12624550 -0.62602520 0.22363430 1.85337250 + 0.09528700 0.15938330 0.44805130 -0.24875410 -1.28760100 -1.65105200 + 0.03811500 0.07054350 0.48413330 0.81573960 0.96413090 0.76643890 + 1 3 3 6 3 + 4.24640000 0.03908400 -0.12201770 0.23859370 + 1.68310000 0.13383140 -0.36711890 0.55423570 + 0.66710000 0.36510790 -0.49912310 -0.19514490 + 0.26440000 0.49496780 0.25518400 -0.73517000 + 0.10480000 0.25144470 0.52213820 0.65679220 + 0.04150000 0.03832940 0.11207230 0.26902180 + 1 4 4 4 2 + 2.40170000 0.10522000 -0.38795830 + 0.94400000 0.33971690 -0.55192540 + 0.37100000 0.56411760 0.18037360 + 0.14580000 0.28531140 0.60415490 +# VANADIUM (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +V Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 3321857.00000000 0.00000880 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000100 + 497435.60000000 0.00006870 -0.00002040 0.00000740 -0.00000170 0.00000330 -0.00000540 0.00000520 -0.00000680 + 113202.70000000 0.00036100 -0.00010750 0.00003890 -0.00000920 0.00001660 -0.00002720 0.00002910 -0.00004150 + 32063.33000000 0.00152210 -0.00045390 0.00016420 -0.00003870 0.00007310 -0.00012220 0.00011320 -0.00014450 + 10459.62000000 0.00551160 -0.00165010 0.00059670 -0.00014080 0.00025210 -0.00041000 0.00045530 -0.00066690 + 3775.50600000 0.01766850 -0.00534000 0.00193530 -0.00045670 0.00087230 -0.00146550 0.00130150 -0.00160130 + 1472.04000000 0.05038290 -0.01559340 0.00565820 -0.00133560 0.00235840 -0.00380660 0.00443920 -0.00669230 + 609.93310000 0.12480880 -0.04072340 0.01489220 -0.00351830 0.00683810 -0.01159340 0.00968600 -0.01124660 + 265.26340000 0.25172610 -0.09208410 0.03404070 -0.00805470 0.01385690 -0.02209190 0.02820130 -0.04474820 + 119.86070000 0.35922650 -0.16636470 0.06349340 -0.01508270 0.03069540 -0.05334350 0.03801970 -0.03654160 + 55.44891000 0.27416450 -0.18580410 0.07421810 -0.01773950 0.02615090 -0.03823630 0.07857070 -0.14943220 + 24.98372000 0.06486330 0.04585460 -0.01908000 0.00455360 0.00874490 -0.02907220 -0.06832350 0.19110580 + 11.88056000 -0.00116620 0.50807060 -0.28571740 0.07165820 -0.17680100 0.34559820 -0.14736410 0.06905680 + 5.66031100 0.00198280 0.50692040 -0.45245900 0.12029780 -0.15916140 0.25792820 -0.82902110 1.69200910 + 2.49570300 -0.00092240 0.09430990 0.09007790 -0.03297310 -0.08362760 0.02175320 1.63122450 -4.96967400 + 1.17786600 0.00040990 -0.00270220 0.72508740 -0.24733060 1.01147820 -2.40280600 0.23192920 5.29396380 + 0.52004400 -0.00017020 0.00240070 0.42300420 -0.28548310 -0.22802420 2.70767500 -2.15214700 -2.39720300 + 0.11596500 0.00007890 -0.00067900 0.02042980 0.35331150 -2.26950100 -0.25108400 4.89520660 -0.66756870 + 0.05893800 -0.00007520 0.00064630 -0.01164770 0.59079650 1.60659870 -2.02543500 -5.96357100 3.38722670 + 0.02694600 0.00003490 -0.00029880 0.00432260 0.22227520 0.30163730 1.79308710 2.17030290 -4.30186600 + 0.01077800 -0.00000850 0.00007270 -0.00095410 0.00404190 0.13033430 -0.03372380 0.37871370 2.24684740 + 1 1 1 15 7 + 5777.37700000 0.00018360 -0.00006410 0.00001790 -0.00002930 0.00003760 -0.00005740 0.00004720 + 1368.67400000 0.00161110 -0.00056260 0.00015830 -0.00025550 0.00031060 -0.00047960 0.00079790 + 444.12330000 0.00893310 -0.00314410 0.00087600 -0.00143690 0.00184300 -0.00281000 0.00232320 + 169.09910000 0.03640770 -0.01295560 0.00365290 -0.00589370 0.00715630 -0.01104480 0.01874100 + 71.10191000 0.11255930 -0.04131800 0.01154370 -0.01897940 0.02447010 -0.03724580 0.02910050 + 31.90311000 0.25238890 -0.09610600 0.02735360 -0.04405560 0.05280940 -0.08169560 0.15830170 + 14.85109000 0.38048750 -0.15458390 0.04343200 -0.07318490 0.09891910 -0.15309860 0.05462060 + 7.08522700 0.31047820 -0.11487580 0.03382940 -0.05429490 0.06201690 -0.15863690 0.54869930 + 3.32442200 0.08808030 0.16825760 -0.06114900 0.10392680 -0.12794370 0.44880840 -2.07482200 + 1.54116400 0.00320000 0.47522200 -0.15596350 0.35080200 -0.64800290 1.23670600 1.80041500 + 0.69052000 0.00136800 0.41995650 -0.19423340 0.21455920 0.26641430 -2.69004000 0.18305780 + 0.28542400 -0.00038780 0.10071520 0.12128510 -0.91179100 1.37800780 1.90754510 -1.88871400 + 0.11417000 0.00021440 -0.00165100 0.68002870 -0.29944180 -1.66822500 -0.15905240 2.71073900 + 0.04566800 -0.00010280 0.00277480 0.32526770 0.79383860 0.32032510 -1.09269000 -2.58362000 + 0.01826700 0.00003210 -0.00074620 0.01640420 0.24053480 0.68719140 0.95690940 1.36049790 + 1 2 2 10 5 + 155.85270000 0.00082400 -0.00073700 0.00111480 -0.00160610 0.00235870 + 46.49771000 0.00690790 -0.00615680 0.00949820 -0.01385620 0.01838360 + 17.62999000 0.03046120 -0.02746690 0.04217370 -0.06229780 0.09402230 + 7.35467200 0.09234490 -0.08414480 0.13485540 -0.20931580 0.30787650 + 3.27405100 0.19856960 -0.18070830 0.27482530 -0.38597190 0.49646650 + 1.48248200 0.29427800 -0.23594040 0.27099700 -0.04116230 -0.93727640 + 0.66135100 0.31782360 -0.15454830 -0.17801220 0.90020360 -0.26353080 + 0.28482600 0.27361460 0.19348160 -0.65249560 -0.17294460 1.51137020 + 0.11289900 0.15457840 0.46099510 -0.03686490 -1.00120500 -1.64835400 + 0.04516000 0.05137880 0.41547910 0.73380860 0.90394100 0.86279220 + 1 3 3 6 3 + 5.90660000 0.04103170 -0.11078580 0.24098330 + 2.34120000 0.16050070 -0.38304920 0.57916150 + 0.92790000 0.39186680 -0.46986320 -0.26821710 + 0.36780000 0.46817410 0.29209870 -0.68232650 + 0.14580000 0.23292270 0.51792180 0.64138310 + 0.05780000 0.03878760 0.11509430 0.26286930 + 1 4 4 4 2 + 3.34060000 0.09336340 -0.34102680 + 1.31300000 0.31083780 -0.51794230 + 0.51610000 0.47448500 0.19167130 + 0.20280000 0.23905820 0.55279660 +# CHROMIUM (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +CR Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 6177194.00000000 0.00000450 -0.00000140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000120 + 924929.50000000 0.00003520 -0.00001060 0.00000380 0.00000000 0.00000160 -0.00000270 0.00000500 -0.00000570 + 210486.50000000 0.00018520 -0.00005550 0.00002010 -0.00000480 0.00000920 -0.00001470 0.00002200 -0.00005680 + 59620.05000000 0.00078170 -0.00023440 0.00008480 -0.00002000 0.00003570 -0.00005850 0.00011540 -0.00009070 + 19450.76000000 0.00284000 -0.00085460 0.00030980 -0.00007390 0.00014470 -0.00022940 0.00031760 -0.00101630 + 7022.05600000 0.00919120 -0.00277760 0.00100500 -0.00023660 0.00041230 -0.00068230 0.00144520 -0.00057270 + 2738.76300000 0.02681960 -0.00823310 0.00299260 -0.00071610 0.00143310 -0.00225550 0.00281960 -0.01153910 + 1135.81400000 0.07006660 -0.02215430 0.00805280 -0.00189060 0.00319370 -0.00535390 0.01243190 0.00082350 + 495.09230000 0.15802290 -0.05364420 0.01974040 -0.00475090 0.00983570 -0.01532300 0.01615040 -0.09448890 + 224.74870000 0.28468010 -0.11084460 0.04123840 -0.00964650 0.01526100 -0.02636230 0.07299220 0.05848110 + 105.38360000 0.34784190 -0.17981180 0.06982360 -0.01712800 0.03887360 -0.05910420 0.03281590 -0.52732410 + 50.19359000 0.21469600 -0.15326130 0.06194170 -0.01396960 0.01102890 -0.02750750 0.20421420 0.66490440 + 22.24957000 0.03639130 0.15704610 -0.07028210 0.01468510 0.01119260 0.00607140 -0.40665110 -1.95251100 + 10.98265000 -0.00233900 0.55798350 -0.35206530 0.09575890 -0.27550750 0.41885790 -0.00596390 7.62914130 + 5.38366500 0.00157580 0.40642730 -0.38303600 0.09291530 -0.02447570 0.18358050 -1.93485000 -11.90154000 + 2.34368500 -0.00070320 0.05485290 0.26660970 -0.06694350 -0.14028950 -0.34679470 6.13937260 10.92015100 + 1.10520200 0.00028400 -0.00183770 0.70724400 -0.30576810 1.39136390 -1.98221100 -6.58541100 -6.81439800 + 0.48784800 -0.00010280 0.00145360 0.31331990 -0.17006770 -0.97588370 2.83069160 2.81404490 2.25475520 + 0.08959900 0.00002440 -0.00007650 0.00785530 0.74527870 -1.41883500 -1.93940600 -0.03754380 -0.40553220 + 0.03342300 -0.00001690 0.00023540 -0.00362720 0.39684270 1.71845830 0.89050600 -1.11094600 0.09131830 + 0.01336900 0.00000600 -0.00004620 0.00107930 0.00528540 -0.15218120 0.33550720 1.05236790 0.07126280 + 1 1 1 15 7 + 6268.92100000 0.00018740 -0.00006560 0.00002110 -0.00004280 0.00004900 -0.00005110 0.00006530 + 1485.11800000 0.00164430 -0.00057560 0.00018610 -0.00036790 0.00041520 -0.00051760 0.00088090 + 481.91460000 0.00912080 -0.00322040 0.00103810 -0.00210200 0.00240430 -0.00250870 0.00325740 + 183.51420000 0.03719650 -0.01327760 0.00430200 -0.00850300 0.00960040 -0.01202570 0.02074720 + 77.19005000 0.11492610 -0.04237710 0.01371150 -0.02787310 0.03196840 -0.03290190 0.04256650 + 34.65178000 0.25692940 -0.09833830 0.03212880 -0.06332420 0.07142640 -0.09340990 0.17152030 + 16.14846000 0.38335940 -0.15697670 0.05144400 -0.10828590 0.12916330 -0.12414110 0.14457120 + 7.71093900 0.30473540 -0.10861110 0.03596730 -0.07062480 0.10060060 -0.21379300 0.39092670 + 3.60715400 0.08243440 0.18485070 -0.07642230 0.17670900 -0.34212040 0.83665230 -2.42036800 + 1.66736200 0.00273620 0.47596480 -0.19422200 0.57084960 -0.83549890 0.34600580 3.06951180 + 0.73908800 0.00145720 0.40672300 -0.18560820 -0.03570800 1.41643780 -2.12483100 -1.59571400 + 0.30132600 -0.00032910 0.10212740 0.20105820 -1.25601300 -0.04974320 2.48116440 -0.26908320 + 0.12053000 0.00022830 -0.00155650 0.68652460 0.40458460 -1.33599800 -1.48346900 1.58828110 + 0.04821200 -0.00010210 0.00275350 0.26067750 0.58709910 0.97815560 -0.10461050 -2.07075200 + 0.01928500 0.00003220 -0.00077330 0.00171750 0.00688970 0.25778320 0.82880560 1.29901160 + 1 2 2 10 5 + 150.83410000 0.00118080 -0.00073170 0.00147090 -0.00198190 0.00293040 + 44.99723000 -0.03366540 0.00966120 -0.00593860 0.01221630 -0.01633860 + 16.96088000 0.04556200 0.03219560 0.04140730 -0.02588100 0.05281200 + 7.04015400 -0.15934630 0.37011740 -1.71626000 0.12131660 -0.07615180 + 3.10387800 0.37251220 -0.67852770 0.85425730 2.85143560 0.24095390 + 1.37589600 -0.36806240 0.35632890 0.49893130 -2.51585300 -2.69098600 + 0.59228200 0.23847460 0.09367550 -0.97662770 1.00466890 2.96154990 + 0.24213800 -0.07194640 -0.23308910 0.77748430 0.00841510 -2.05693700 + 0.09128400 0.23605300 0.19912700 -0.56415040 -0.16503670 1.20105610 + 0.03651400 0.54132100 0.09618840 0.30980510 -0.18723120 -0.99837170 + 1 3 3 6 3 + 7.71390000 0.03904980 -0.09216890 0.20473740 + 3.05750000 0.16805150 -0.36090680 0.57457540 + 1.21190000 0.40501470 -0.45590560 -0.17144470 + 0.48030000 0.45078650 0.24749490 -0.69725310 + 0.19040000 0.22761470 0.51827290 0.45746730 + 0.07550000 0.05358530 0.19289890 0.41964850 + 1 4 4 4 2 + 4.36270000 0.09899290 0.25622850 + 1.71480000 0.37757710 0.43342790 + 0.67400000 0.52313250 -0.12143690 + 0.26490000 0.29987330 -0.49414150 +# MANGANESE (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +MN Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 3960805.00000000 0.00000870 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000100 + 593115.50000000 0.00006800 -0.00002050 0.00000750 -0.00000180 0.00000280 -0.00000580 0.00000630 -0.00000740 + 134976.80000000 0.00035740 -0.00010780 0.00003960 -0.00000940 0.00001420 -0.00002880 0.00003620 -0.00004250 + 38230.67000000 0.00150710 -0.00045530 0.00016750 -0.00003980 0.00006220 -0.00012990 0.00013440 -0.00015830 + 12471.54000000 0.00545760 -0.00165520 0.00060840 -0.00014450 0.00021660 -0.00043510 0.00057350 -0.00067290 + 4501.74300000 0.01749970 -0.00535760 0.00197440 -0.00046990 0.00074070 -0.00155900 0.00152210 -0.00179950 + 1755.21200000 0.04993510 -0.01565660 0.00577530 -0.00137120 0.00203370 -0.00404210 0.00567100 -0.00664250 + 727.30390000 0.12388070 -0.04095100 0.01523350 -0.00363220 0.00580330 -0.01236980 0.01108900 -0.01320330 + 316.36780000 0.25049690 -0.09287230 0.03492020 -0.00830490 0.01207350 -0.02356150 0.03703100 -0.04346640 + 143.00980000 0.35895920 -0.16842450 0.06548770 -0.01572940 0.02604550 -0.05741360 0.04081040 -0.05005720 + 66.21805000 0.27590170 -0.18918780 0.07702400 -0.01842520 0.02385160 -0.04110840 0.11359020 -0.13396720 + 29.91896000 0.06596040 0.04616510 -0.01954550 0.00436730 0.00485290 -0.03230330 -0.12393240 0.13606090 + 14.30318000 -0.00123720 0.51471840 -0.30058260 0.07696050 -0.14730130 0.37768110 -0.10939550 0.27189300 + 6.83945100 0.00195630 0.50418490 -0.45625350 0.12103880 -0.14594950 0.26094310 -1.22496100 1.47458610 + 3.01237400 -0.00090710 0.09186060 0.12027270 -0.03966160 -0.03547160 -0.00501200 2.76501310 -5.24583100 + 1.41880800 0.00039750 -0.00258700 0.72812930 -0.26313840 0.77851700 -2.43265200 -1.14813300 6.31715330 + 0.62362400 -0.00015930 0.00230800 0.40324530 -0.26294560 -0.08070840 2.70448470 -1.32801400 -3.56602700 + 0.13409800 0.00006830 -0.00059920 0.01779610 0.43299070 -2.04653000 -0.18863590 4.46581210 1.56932110 + 0.06554800 -0.00006470 0.00056840 -0.01018190 0.54643390 1.23053960 -1.98447500 -6.15458300 0.05076780 + 0.02958400 0.00003130 -0.00027370 0.00400370 0.19067480 0.54467080 1.81069230 3.05964190 -2.17485400 + 0.01183400 -0.00000790 0.00006890 -0.00092400 -0.00022150 0.08868420 -0.15215100 -0.17840820 1.72034160 + 1 1 1 15 7 + 7048.27100000 0.00017840 -0.00006390 0.00001760 -0.00003520 0.00003830 -0.00005470 0.00005400 + 1669.67800000 0.00156680 -0.00056100 0.00015600 -0.00030590 0.00032350 -0.00051490 0.00080030 + 541.85710000 0.00871540 -0.00314650 0.00086970 -0.00173610 0.00188620 -0.00269970 0.00268300 + 206.42950000 0.03571610 -0.01303980 0.00363280 -0.00712210 0.00752970 -0.01202360 0.01893380 + 86.89334000 0.11121530 -0.04192160 0.01162420 -0.02325950 0.02535640 -0.03607640 0.03485680 + 39.06309000 0.25160510 -0.09857340 0.02770210 -0.05418060 0.05694880 -0.09331070 0.15977680 + 18.24725000 0.38123080 -0.15962520 0.04470710 -0.09199500 0.10353020 -0.14166600 0.10213500 + 8.74128900 0.31029020 -0.11507290 0.03304800 -0.06717710 0.07872650 -0.20868190 0.50439900 + 4.11933200 0.08812070 0.17705150 -0.06260660 0.13777230 -0.19226940 0.67105100 -2.26790500 + 1.91480400 0.00359900 0.47737790 -0.16108730 0.46888220 -0.69137230 0.84618020 2.31120110 + 0.85789300 0.00145210 0.41264500 -0.17690520 0.10208170 0.61487770 -2.43522800 -0.39412520 + 0.35495000 -0.00033420 0.09948660 0.12091270 -1.04596100 0.92077360 1.93810380 -1.48444000 + 0.14198000 0.00020600 -0.00159780 0.64429190 -0.06945110 -1.51537700 -0.27090800 2.48652390 + 0.05679200 -0.00009730 0.00267830 0.35827300 0.68819970 0.36824920 -1.06543600 -2.44813000 + 0.02271700 0.00003030 -0.00071550 0.01972490 0.18214330 0.70160790 0.99859210 1.28274840 + 1 2 2 10 5 + 199.83570000 0.00086890 -0.00061410 0.00124530 -0.00144350 0.00222580 + 59.72176000 0.00740550 -0.00517230 0.01084020 -0.01243060 0.01898880 + 22.74772000 0.03343540 -0.02375470 0.04918380 -0.05807330 0.09232560 + 9.56500300 0.10222310 -0.07263280 0.16008170 -0.19535270 0.33205020 + 4.28549900 0.21763820 -0.15840410 0.32014190 -0.37455660 0.50021710 + 1.95097500 0.31388650 -0.20224890 0.26650740 0.04875240 -1.01976300 + 0.87279600 0.32265140 -0.12237590 -0.28152510 0.78022240 -0.16460500 + 0.37562100 0.24897740 0.19545300 -0.57570980 -0.11241070 1.43493640 + 0.14800900 0.11555480 0.39788320 -0.07034260 -1.10424800 -1.56622400 + 0.05920400 0.03978050 0.51436970 0.67373320 0.97098940 0.78798750 + 1 3 3 6 3 + 9.54130000 0.03498520 -0.08024420 0.16572790 + 3.78180000 0.15976610 -0.34830930 0.57437760 + 1.49900000 0.39648690 -0.47839020 -0.10199290 + 0.59410000 0.45515610 0.22560180 -0.75240290 + 0.23550000 0.23977600 0.52997080 0.45286160 + 0.09330000 0.05663870 0.19214410 0.43555180 + 1 4 4 4 2 + 5.39630000 0.08170020 -0.30311870 + 2.12100000 0.34540710 -0.60667150 + 0.83370000 0.52930680 0.11185800 + 0.32770000 0.34012540 0.65216470 +# IRON (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +FE Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 4316265.00000000 0.00000870 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000100 + 646342.40000000 0.00006760 -0.00002020 0.00000660 -0.00000180 0.00000270 -0.00000570 0.00000590 -0.00000700 + 147089.70000000 0.00035510 -0.00010650 0.00003470 -0.00000940 0.00001400 -0.00002870 0.00003390 -0.00004070 + 41661.52000000 0.00149760 -0.00044950 0.00014670 -0.00003970 0.00006110 -0.00012810 0.00012630 -0.00015070 + 13590.77000000 0.00542370 -0.00163470 0.00053290 -0.00014380 0.00021330 -0.00043330 0.00053680 -0.00064370 + 4905.75000000 0.01739500 -0.00529340 0.00173040 -0.00046800 0.00072770 -0.00153520 0.00143200 -0.00171170 + 1912.74600000 0.04966290 -0.01548620 0.00506480 -0.00136580 0.00200470 -0.00403960 0.00530520 -0.00636670 + 792.60430000 0.12335570 -0.04059850 0.01338920 -0.00362260 0.00570610 -0.01216330 0.01046250 -0.01252690 + 344.80650000 0.25002290 -0.09250400 0.03080250 -0.00829640 0.01195170 -0.02374360 0.03466550 -0.04179840 + 155.89990000 0.35990370 -0.16905000 0.05821830 -0.01577060 0.02569760 -0.05631410 0.03881310 -0.04704460 + 72.23091000 0.27899280 -0.19228400 0.06938660 -0.01858720 0.02403850 -0.04348580 0.10640660 -0.13008460 + 32.72506000 0.06684860 0.04532080 -0.01668270 0.00410360 0.00461020 -0.02746690 -0.11425850 0.13536570 + 15.66762000 -0.00530450 0.52919120 -0.28071900 0.07759400 -0.14507200 0.35854230 -0.08055550 0.16628850 + 7.50348300 -0.00219420 0.52613700 -0.43502950 0.12054490 -0.14701850 0.29723730 -1.22133900 1.70571700 + 3.31222300 -0.00156720 0.08634040 0.13102650 -0.04091310 -0.02284040 -0.05560670 2.62540500 -5.39768900 + 1.55847100 0.00070060 -0.03666660 0.72871520 -0.26246710 0.74958120 -2.35786300 -0.96387930 6.18158200 + 0.68391400 -0.00001330 -0.01644200 0.39852760 -0.25768170 -0.07729630 2.62219710 -1.39819200 -3.26150500 + 0.14675700 0.00007580 -0.00138020 0.01733970 0.43339760 -1.92800900 -0.09696180 4.14947270 0.90032800 + 0.07058300 -0.00006820 0.00098670 -0.00966160 0.54662560 1.06569450 -1.99104900 -5.40974900 0.99723150 + 0.03144900 0.00003290 -0.00043850 0.00385200 0.18747110 0.60856320 1.72090500 2.35644950 -2.75224800 + 0.01258000 -0.00000840 0.00010900 -0.00090970 0.00270480 0.09196060 -0.10051950 0.12730230 1.86209100 + 1 1 1 15 7 + 7721.48900000 0.00017940 -0.00005530 0.00001830 -0.00003460 0.00003990 -0.00005450 0.00006250 + 1829.12600000 0.00157650 -0.00048580 0.00016140 -0.00030210 0.00034850 -0.00056600 0.00080570 + 593.62800000 0.00878210 -0.00273220 0.00090230 -0.00170710 0.00197160 -0.00269790 0.00309860 + 226.20540000 0.03607770 -0.01136920 0.00377270 -0.00706390 0.00815410 -0.01330770 0.01915800 + 95.26145000 0.11272930 -0.03684800 0.01213510 -0.02300820 0.02661730 -0.03603850 0.04130870 + 42.85920000 0.25609280 -0.08750780 0.02898860 -0.05424340 0.06262640 -0.10609660 0.16004550 + 20.04971000 0.38909430 -0.14330720 0.04708140 -0.09111680 0.10665340 -0.13086550 0.14569940 + 9.62088500 0.31513030 -0.09976090 0.03395630 -0.06773050 0.09339330 -0.27286100 0.46212610 + 4.54137100 0.07892750 0.18578570 -0.06721070 0.14812740 -0.23558910 0.87476560 -2.46528000 + 2.11350000 -0.01959520 0.47909010 -0.17287650 0.46037010 -0.68343630 0.58764220 2.86141310 + 0.94720100 -0.01837930 0.40815100 -0.16620750 0.03915710 0.63114560 -2.29424000 -1.06044600 + 0.39124300 -0.00505370 0.09750330 0.14589740 -0.91332880 0.89696110 1.92836100 -0.96776360 + 0.15649700 0.00027940 -0.00155180 0.61178550 -0.15696580 -1.38206000 -0.28128930 2.16152290 + 0.06259900 -0.00022310 0.00263140 0.35925890 0.64005450 0.16944950 -1.03870800 -2.25377400 + 0.02504000 0.00006380 -0.00070260 0.04073560 0.28359880 0.76562060 0.93879990 1.18630030 + 1 2 2 10 5 + 217.36880000 0.00090860 -0.00072370 0.00125890 -0.00161930 0.00209630 + 64.99976000 0.00775700 -0.00612900 0.01092110 -0.01394030 0.01981100 + 24.77314000 0.03509610 -0.02813160 0.04980140 -0.06542380 0.08767690 + 10.43614000 0.10690640 -0.08623050 0.16077490 -0.22105340 0.35342280 + 4.67965300 0.22354780 -0.18379140 0.32346140 -0.41836770 0.46566330 + 2.12562200 0.31482280 -0.22300410 0.24231990 0.18487330 -1.18418500 + 0.94524200 0.31706310 -0.09948400 -0.34487070 0.78688110 0.22287920 + 0.40268500 0.24533970 0.24250460 -0.54964040 -0.34311580 1.12168860 + 0.15665100 0.11980180 0.42175960 0.03680090 -0.87041820 -1.51115100 + 0.06266000 0.04248370 0.43580570 0.65109530 0.90154760 0.84889270 + 1 3 3 6 3 + 11.27490000 0.03258760 -0.07378730 0.15048480 + 4.46900000 0.15612850 -0.35717230 0.61759580 + 1.77130000 0.40094740 -0.48333090 -0.15246510 + 0.70210000 0.45321070 0.23975430 -0.74400380 + 0.27830000 0.23899830 0.52100980 0.50331810 + 0.11030000 0.05966160 0.18732480 0.38453650 + 1 4 4 4 2 + 6.37680000 -0.07181810 -0.29275760 + 2.50640000 -0.35672040 -0.60349290 + 0.98510000 -0.51716410 0.16179090 + 0.38720000 -0.29398480 0.62253900 +# COBALT (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +CO Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 4676708.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000100 + 700317.20000000 0.00006700 -0.00002040 0.00000760 -0.00000170 0.00000350 -0.00000550 0.00000500 -0.00000730 + 159373.00000000 0.00035240 -0.00010750 0.00004000 -0.00000890 0.00001770 -0.00002790 0.00002820 -0.00004220 + 45140.67000000 0.00148620 -0.00045380 0.00016920 -0.00003790 0.00007790 -0.00012220 0.00010730 -0.00015810 + 14725.75000000 0.00538250 -0.00165000 0.00061480 -0.00013730 0.00026890 -0.00042470 0.00044430 -0.00066600 + 5315.44800000 0.01726470 -0.00534190 0.00199590 -0.00044680 0.00093000 -0.00145680 0.00122610 -0.00180440 + 2072.49800000 0.04930400 -0.01562390 0.00584290 -0.00130530 0.00252090 -0.00399180 0.00436640 -0.00656500 + 858.82310000 0.12253550 -0.04092880 0.01543990 -0.00346240 0.00732690 -0.01146260 0.00906970 -0.01329910 + 373.64370000 0.24860380 -0.09312740 0.03551540 -0.00794870 0.01498120 -0.02386790 0.02829760 -0.04290580 + 168.96820000 0.35837910 -0.16965500 0.06696130 -0.01512480 0.03342110 -0.05222480 0.03494890 -0.05088960 + 78.31971000 0.27841060 -0.19245090 0.07961680 -0.01794030 0.02931210 -0.04836930 0.08403480 -0.13104100 + 35.53724000 0.06785880 0.04347140 -0.01872100 0.00395780 0.00996530 -0.01193170 -0.08208740 0.13014280 + 17.04735000 -0.00115750 0.51737040 -0.31042280 0.07479190 -0.19610040 0.30946350 -0.08532520 0.14081640 + 8.17553400 0.00192300 0.50464650 -0.46054150 0.11490080 -0.17626490 0.39054300 -0.99683840 1.90270160 + 3.61157800 -0.00088960 0.09201290 0.13587240 -0.04223380 -0.03861910 -0.28532140 2.06965250 -5.66431000 + 1.69746800 0.00038520 -0.00234550 0.73020260 -0.24686420 1.08415130 -2.05903400 -0.52725830 6.13287560 + 0.74363600 -0.00015140 0.00224230 0.39330010 -0.24198820 -0.42626710 2.57812780 -1.41835500 -2.89561700 + 0.15832500 0.00006130 -0.00053850 0.01679520 0.37226090 -1.91956200 -0.61815020 3.49227510 -0.04434280 + 0.07500900 -0.00005670 0.00050120 -0.00930160 0.56759560 1.37322520 -1.30766700 -4.08162000 2.30677710 + 0.03309300 0.00002780 -0.00024560 0.00375190 0.21737940 0.27764580 1.32262520 1.06531310 -3.40497900 + 0.01323700 -0.00000730 0.00006420 -0.00090600 0.00352470 0.13569010 0.10033550 0.75922510 1.87662620 + 1 1 1 15 7 + 8421.84200000 0.00017490 -0.00006400 0.00001880 -0.00003830 0.00003990 -0.00005370 0.00006910 + 1995.00000000 0.00153770 -0.00056240 0.00016620 -0.00033620 0.00035810 -0.00059270 0.00077510 + 647.48550000 0.00857460 -0.00316260 0.00093160 -0.00189450 0.00197280 -0.00266360 0.00343880 + 246.77950000 0.03528970 -0.01316530 0.00389910 -0.00789320 0.00841770 -0.01400160 0.01847170 + 103.96890000 0.11048560 -0.04258770 0.01259830 -0.02567960 0.02674400 -0.03561910 0.04674610 + 46.81052000 0.25156270 -0.10095360 0.03016540 -0.06112280 0.06551270 -0.11341290 0.15132130 + 21.92703000 0.38208840 -0.16409550 0.04922890 -0.10201960 0.10577100 -0.12402180 0.19630070 + 10.53715000 0.30945670 -0.11461140 0.03475150 -0.07728850 0.10794080 -0.31891370 0.38612870 + 4.98067800 0.08757280 0.18585070 -0.07188090 0.18257780 -0.29257760 1.05617000 -2.54420900 + 2.31982400 0.00382660 0.48071240 -0.18284560 0.51785750 -0.65412750 0.30098160 3.24317070 + 1.03960900 0.00151230 0.40513110 -0.15347360 -0.05554230 0.76754230 -2.12182000 -1.60291700 + 0.42892100 -0.00028530 0.09651020 0.15599370 -0.93997170 0.67550470 1.98305320 -0.49723420 + 0.17156800 0.00020140 -0.00155780 0.59752060 -0.05577780 -1.32197400 -0.43478180 1.84870480 + 0.06862700 -0.00009280 0.00261270 0.36419420 0.61553970 0.22022440 -0.93174570 -2.08922500 + 0.02745100 0.00002890 -0.00069720 0.04018450 0.23599690 0.76020010 0.91738300 1.13243920 + 1 2 2 10 5 + 237.59280000 0.00092700 -0.00084720 0.00120630 -0.00171410 0.00205160 + 71.08881000 0.00793870 -0.00721600 0.01046470 -0.01490830 0.02182970 + 27.11903000 0.03606410 -0.03323240 0.04802990 -0.06950530 0.08697790 + 11.44826000 0.10968160 -0.10231590 0.15456280 -0.23750360 0.39857290 + 5.13954200 0.22645780 -0.21395030 0.31068290 -0.45108020 0.41507500 + 2.33269400 0.31367760 -0.24295660 0.20905210 0.26005330 -1.33335300 + 1.03403000 0.31243550 -0.06620310 -0.35934790 0.80108240 0.58326830 + 0.43789900 0.24628330 0.29378190 -0.51288440 -0.47137080 0.79678900 + 0.16896300 0.12633170 0.41673020 0.07429740 -0.71721040 -1.37039400 + 0.06758500 0.03900340 0.37130920 0.68550190 0.82498910 0.82987170 + 1 3 3 6 3 + 12.84030000 0.03236910 -0.07453890 0.14591660 + 5.08940000 0.15788750 -0.37667740 0.63322140 + 2.01720000 0.41073330 -0.47481310 -0.20378170 + 0.79960000 0.45170690 0.27648130 -0.71363400 + 0.31690000 0.22855470 0.50315310 0.53295500 + 0.12560000 0.05597530 0.17676000 0.36751160 + 1 4 4 4 2 + 7.26210000 -0.05941470 0.31279870 + 2.85440000 -0.34983510 0.62959060 + 1.12190000 -0.50665640 -0.21050110 + 0.44100000 -0.27189220 -0.60009940 +# NICKEL (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +NI Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 5048010.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000110 + 755918.10000000 0.00006680 -0.00002040 0.00000770 -0.00000170 0.00000360 -0.00000560 0.00000630 -0.00000900 + 172026.20000000 0.00035100 -0.00010760 0.00004030 -0.00000890 0.00001810 -0.00002900 0.00003640 -0.00004420 + 48724.57000000 0.00148020 -0.00045410 0.00017020 -0.00003750 0.00007960 -0.00012620 0.00013480 -0.00020330 + 15894.89000000 0.00536130 -0.00165120 0.00061850 -0.00013620 0.00027480 -0.00044210 0.00057700 -0.00066150 + 5737.46800000 0.01719850 -0.00534630 0.00200800 -0.00044320 0.00094960 -0.00150170 0.00152700 -0.00246440 + 2237.05100000 0.04912750 -0.01564110 0.00587970 -0.00129480 0.00257820 -0.00416600 0.00571490 -0.00610190 + 927.03020000 0.12216700 -0.04099880 0.01554880 -0.00343810 0.00748690 -0.01179840 0.01115040 -0.01987330 + 403.34610000 0.24810880 -0.09339290 0.03580900 -0.00790000 0.01536150 -0.02506610 0.03757780 -0.03554580 + 182.42820000 0.35826230 -0.17040030 0.06764850 -0.01506930 0.03423590 -0.05358670 0.04129610 -0.09667710 + 84.58917000 0.27910230 -0.19374000 0.08065480 -0.01791070 0.03032360 -0.05236170 0.11727590 -0.05833300 + 38.42293000 0.06830140 0.04354050 -0.01892620 0.00392190 0.00992020 -0.00783680 -0.12728780 -0.09347020 + 18.46879000 -0.00118350 0.51950270 -0.31545840 0.07504680 -0.20137340 0.31051000 -0.05821800 0.75915220 + 8.86819000 0.00191620 0.50372390 -0.46110780 0.11324250 -0.18303880 0.44043500 -1.49958200 1.30065970 + 3.91887000 -0.00088450 0.09139080 0.14489870 -0.04393570 -0.02175280 -0.39622500 3.49240710 -6.12425400 + 1.83985300 0.00038170 -0.00227360 0.73044870 -0.24438380 1.09749980 -2.00536500 -2.19076500 8.02386720 + 0.80466300 -0.00014830 0.00220820 0.38778550 -0.23485420 -0.46797710 2.63047080 -0.54559010 -5.04603200 + 0.16984600 0.00005850 -0.00051330 0.01622800 0.36865540 -1.85498200 -0.80559900 3.59606440 3.82795330 + 0.07937000 -0.00005370 0.00047480 -0.00891480 0.57243370 1.32221160 -1.12092700 -5.23758600 -3.83962400 + 0.03470000 0.00002660 -0.00023480 0.00364400 0.21592430 0.29731170 1.36863090 2.76688540 1.38030780 + 0.01388000 -0.00000710 0.00006240 -0.00089650 0.00028770 0.11571620 -0.01542830 -0.16839860 0.13715750 + 1 1 1 15 7 + 9148.79600000 0.00017360 -0.00006400 0.00001960 -0.00004290 0.00004470 -0.00004950 0.00007490 + 2167.17100000 0.00152660 -0.00056290 0.00017310 -0.00037840 0.00042100 -0.00057910 0.00072140 + 703.38570000 0.00852130 -0.00316920 0.00097220 -0.00212800 0.00221460 -0.00245930 0.00372750 + 268.13420000 0.03513410 -0.01321830 0.00407440 -0.00891460 0.00994010 -0.01374210 0.01723880 + 113.00780000 0.11025030 -0.04287100 0.01321020 -0.02898040 0.03007480 -0.03294680 0.05160920 + 50.91339000 0.25168060 -0.10196740 0.03171290 -0.06949990 0.07851530 -0.11296890 0.13785590 + 23.87740000 0.38250460 -0.16592570 0.05192370 -0.11563460 0.11657620 -0.11265270 0.24807380 + 11.48924000 0.30893670 -0.11411670 0.03605130 -0.09018240 0.15823130 -0.33933110 0.26394790 + 5.43688400 0.08722900 0.18968800 -0.07725320 0.22442350 -0.46936450 1.23179260 -2.46405900 + 2.53383700 0.00392060 0.48171720 -0.19414970 0.59429600 -0.66531670 -0.17715500 3.41213180 + 1.13530900 0.00153920 0.40202030 -0.14772330 -0.16225690 1.24799050 -1.71378400 -2.01147200 + 0.46789100 -0.00026550 0.09551930 0.17187530 -1.03404300 0.06088250 2.09813720 -0.04219670 + 0.18715600 0.00019940 -0.00154890 0.60426630 0.15003200 -1.22401600 -0.94192350 1.52019810 + 0.07486200 -0.00009090 0.00258830 0.35544100 0.61273400 0.59511470 -0.58235760 -1.98531700 + 0.02994500 0.00002840 -0.00069060 0.02125060 0.09486060 0.50804730 0.95110920 1.17899740 + 1 2 2 10 5 + 258.86670000 0.00095250 -0.00092610 0.00123660 -0.00177870 0.00201940 + 77.49604000 0.00817990 -0.00792440 0.01074820 -0.01571750 0.02331780 + 29.58972000 0.03730820 -0.03662670 0.04958940 -0.07273200 0.08728670 + 12.51527000 0.11328720 -0.11305370 0.15987740 -0.25411760 0.43666370 + 5.62446800 0.23147570 -0.23263250 0.31923220 -0.46309120 0.33746420 + 2.55130300 0.31613600 -0.24935030 0.17919010 0.36602760 -1.39216000 + 1.12806000 0.31084320 -0.03532690 -0.41307200 0.75610370 0.84327470 + 0.47537300 0.24210240 0.32694740 -0.47494000 -0.60471820 0.52596860 + 0.18212800 0.12298390 0.41969840 0.17118430 -0.55810490 -1.25860300 + 0.07285100 0.03516760 0.31817540 0.63979400 0.78181900 0.83751330 + 1 3 3 6 3 + 14.21560000 0.03449540 -0.07796490 0.15327660 + 5.63450000 0.16793190 -0.39359110 0.64450370 + 2.23330000 0.42354040 -0.45649420 -0.26415270 + 0.88520000 0.44325990 0.31147600 -0.67746640 + 0.35090000 0.21579090 0.49201070 0.56328290 + 0.13910000 0.05136220 0.16482550 0.34102040 + 1 4 4 4 2 + 8.03990000 0.06441670 0.23374940 + 3.16010000 0.39422640 0.43638820 + 1.24210000 0.54552060 -0.18016960 + 0.48820000 0.26876230 -0.40409970 +# COPPER (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +CU Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 9148883.00000000 0.00000450 -0.00000140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 1369956.00000000 0.00003470 -0.00001070 0.00000400 0.00000000 0.00000170 -0.00000290 0.00000450 -0.00000230 + 311782.60000000 0.00018240 -0.00005610 0.00002100 -0.00000450 0.00000940 -0.00001540 0.00002310 -0.00002080 + 88318.80000000 0.00077000 -0.00023700 0.00008860 -0.00001870 0.00003650 -0.00006340 0.00010180 -0.00004030 + 28815.53000000 0.00279760 -0.00086380 0.00032360 -0.00006950 0.00014820 -0.00023880 0.00035130 -0.00036510 + 10403.46000000 0.00905600 -0.00280830 0.00105020 -0.00022030 0.00042260 -0.00074630 0.00122040 -0.00031450 + 4057.79100000 0.02644080 -0.00832980 0.00312940 -0.00067530 0.00147000 -0.00232870 0.00335440 -0.00407660 + 1682.97400000 0.06918040 -0.02245400 0.00843860 -0.00176120 0.00328320 -0.00594890 0.00999050 -0.00081870 + 733.75430000 0.15647990 -0.05456570 0.02077020 -0.00452220 0.01014890 -0.01569050 0.02190010 -0.03274590 + 333.26770000 0.28318800 -0.11339210 0.04369710 -0.00904300 0.01588480 -0.03044290 0.05407200 0.01311410 + 156.43380000 0.34834740 -0.18512600 0.07460190 -0.01670180 0.04068720 -0.05907700 0.07563410 -0.17835700 + 74.69721000 0.21729720 -0.15873810 0.06696040 -0.01288420 0.01192630 -0.04167230 0.10389400 0.21183130 + 33.32262000 0.03723950 0.16600910 -0.07944260 0.01333560 0.01022030 0.03684610 -0.14016800 -0.65625550 + 16.62237000 -0.00258070 0.56808840 -0.38487520 0.09790590 -0.29168770 0.38295340 -0.51266650 2.25317130 + 8.20826000 0.00156040 0.39505050 -0.37246620 0.07249740 -0.02332030 0.36386430 -1.35039800 -2.36524200 + 3.60940000 -0.00067990 0.05193440 0.31938580 -0.06056550 -0.06553060 -0.83790950 5.69338790 -0.04477630 + 1.68344900 0.00026190 -0.00105780 0.70435860 -0.29718440 1.32294460 -1.33277500 -6.48947600 2.02007030 + 0.73375700 -0.00008680 0.00123940 0.27996240 -0.10637610 -1.05594100 2.35852380 2.95092940 -1.74255400 + 0.11020700 0.00001770 -0.00011970 0.00579100 0.79532710 -1.23087800 -1.82846500 -0.33495160 1.87734720 + 0.03878600 -0.00001290 0.00008860 -0.00266520 0.30758250 1.65313940 1.20324560 -0.67362260 -3.24805400 + 0.01551400 0.00000490 -0.00003400 0.00095220 0.01483550 -0.20155160 0.04477910 0.84894100 2.28299140 + 1 1 1 15 7 + 9713.25300000 0.00017840 -0.00006580 0.00002260 -0.00004700 0.00004950 -0.00004950 0.00008520 + 2300.88900000 0.00156860 -0.00057820 0.00019820 -0.00041560 0.00048660 -0.00057500 0.00066690 + 746.77060000 0.00875430 -0.00325660 0.00112040 -0.00232770 0.00245540 -0.00245860 0.00423610 + 284.68060000 0.03608110 -0.01357800 0.00466570 -0.00979250 0.01150310 -0.01366260 0.01591960 + 119.99990000 0.11299150 -0.04399850 0.01521570 -0.03165890 0.03321540 -0.03298940 0.05943580 + 54.07386000 0.25664090 -0.10418090 0.03608110 -0.07599310 0.09109850 -0.11166080 0.12028890 + 25.37321000 0.38518750 -0.16768020 0.05925500 -0.12447490 0.12482900 -0.11756650 0.32080280 + 12.20962000 0.30288080 -0.10714430 0.03709930 -0.09551570 0.19632250 -0.31552630 0.05813440 + 5.75742100 0.08164480 0.20500460 -0.09339450 0.27896170 -0.67869170 1.38184500 -2.24967500 + 2.67340200 0.00338810 0.48293960 -0.22900240 0.62767590 -0.49863740 -0.71329270 3.46521320 + 1.18683500 0.00157700 0.39022330 -0.12323690 -0.32615190 1.47981130 -1.10903600 -2.38153200 + 0.48159300 -0.00022080 0.09437740 0.23118240 -1.00099000 -0.46342030 1.92129990 0.45280510 + 0.19263700 0.00021200 -0.00154480 0.60241090 0.33267140 -0.93055400 -1.20000300 1.12676700 + 0.07705500 -0.00008950 0.00264390 0.30652420 0.54404040 0.69217010 -0.31796600 -1.81213600 + 0.03082200 0.00002840 -0.00072740 0.01307760 0.05542390 0.36845720 0.93548990 1.16594150 + 1 2 2 10 5 + 249.34970000 0.00126400 -0.00155310 0.00186920 -0.00233540 0.00250410 + 74.63837000 0.01063890 -0.01311300 0.01612510 -0.02290710 0.03579450 + 28.37641000 0.04720950 -0.05895500 0.07240920 -0.09394700 0.11182290 + 11.94893000 0.13793660 -0.17782060 0.23628630 -0.37675940 0.69073690 + 5.31764600 0.26266750 -0.32716810 0.38296120 -0.32713530 -0.47089260 + 2.36441700 0.33241630 -0.24099740 -0.16793750 0.95009690 -0.93387540 + 1.01238600 0.30779900 0.18960650 -0.68246030 -0.04648790 1.66534460 + 0.40677300 0.21664100 0.50340450 0.08869930 -0.88560220 -1.12144000 + 0.14733100 0.08407720 0.30703590 0.60278640 0.54282850 0.03505110 + 0.05893200 0.00504380 0.03253970 0.14438100 0.32722400 0.52780360 + 1 3 3 6 3 + 15.43330000 0.03901820 -0.08437670 0.16168310 + 6.11720000 0.18754340 -0.41437330 0.63482610 + 2.42460000 0.44621250 -0.41723570 -0.31075760 + 0.96100000 0.42647410 0.35876800 -0.63188760 + 0.38090000 0.19155910 0.47774570 0.56734020 + 0.15100000 0.04165180 0.15423760 0.35009790 + 1 4 4 4 2 + 8.72860000 0.06945940 -0.37915410 + 3.43080000 0.43698750 -0.59662630 + 1.34850000 0.54147510 0.36137810 + 0.53000000 0.21743970 0.51267840 +# ZINC (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g] +ZN Roos-ATZ-ANO + 5 + 1 0 0 21 8 + 5820021.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000110 + 871523.40000000 0.00006650 -0.00002050 0.00000780 -0.00000170 0.00000270 -0.00000590 0.00000620 -0.00000870 + 198335.00000000 0.00034950 -0.00010800 0.00004080 -0.00000910 0.00001370 -0.00003010 0.00003550 -0.00004410 + 56176.31000000 0.00147380 -0.00045590 0.00017230 -0.00003860 0.00005980 -0.00013300 0.00013450 -0.00019630 + 18325.82000000 0.00533830 -0.00165780 0.00062590 -0.00013990 0.00020950 -0.00045660 0.00055910 -0.00066710 + 6614.95500000 0.01712710 -0.00536850 0.00203290 -0.00045590 0.00071120 -0.00158960 0.00153650 -0.00235740 + 2579.19900000 0.04894090 -0.01571240 0.00595460 -0.00133090 0.00197450 -0.00428140 0.00550530 -0.00624260 + 1068.84900000 0.12179340 -0.04122570 0.01576690 -0.00354270 0.00559090 -0.01258460 0.01138320 -0.01879910 + 465.10450000 0.24765890 -0.09406410 0.03637540 -0.00814300 0.01189240 -0.02556620 0.03591620 -0.03741000 + 210.41300000 0.35824320 -0.17199640 0.06892730 -0.01561320 0.02539150 -0.05827530 0.04414830 -0.08931210 + 97.61629000 0.27981700 -0.19585000 0.08237330 -0.01853580 0.02475170 -0.05034830 0.10815450 -0.07339220 + 44.38020000 0.06857580 0.04532440 -0.02009310 0.00413200 0.00312860 -0.02002860 -0.10561150 -0.05598320 + 21.42308000 -0.00131270 0.52445220 -0.32530080 0.07898840 -0.14558310 0.36143710 -0.11899220 0.69639940 + 10.30891000 0.00191630 0.50060100 -0.46020860 0.11413160 -0.14872710 0.36964340 -1.30557700 1.27778720 + 4.55364500 -0.00087910 0.08947690 0.16339080 -0.04867670 0.03235680 -0.27535280 3.03037740 -5.79535100 + 2.13282100 0.00037780 -0.00217430 0.72999360 -0.25153870 0.66517080 -2.09870600 -1.56620700 7.35018950 + 0.92969700 -0.00014330 0.00213750 0.37667470 -0.23375600 -0.09666510 2.46453010 -0.95620310 -4.35362100 + 0.19214700 0.00005410 -0.00046910 0.01508170 0.43801720 -1.65751300 -0.10951070 3.60138580 2.53567550 + 0.08759500 -0.00004910 0.00043030 -0.00822400 0.55217390 0.75108880 -1.76128800 -4.88296500 -1.74265200 + 0.03770200 0.00002470 -0.00021650 0.00344840 0.16985730 0.73491840 1.53073600 2.36980120 -0.38523160 + 0.01508100 -0.00000670 0.00005910 -0.00087620 0.00249730 0.07323190 -0.07747830 -0.03405900 0.89112170 + 1 1 1 15 7 + 10684.58000000 0.00017140 -0.00006410 0.00001680 -0.00003600 0.00004200 -0.00005340 0.00007280 + 2530.90300000 0.00150870 -0.00056380 0.00014820 -0.00031830 0.00037880 -0.00055550 0.00073030 + 821.48200000 0.00843680 -0.00318040 0.00083380 -0.00178740 0.00208760 -0.00265780 0.00363330 + 313.25220000 0.03489610 -0.01331030 0.00350650 -0.00753410 0.00897610 -0.01321770 0.01751550 + 132.10940000 0.10993590 -0.04336340 0.01141350 -0.02449690 0.02862580 -0.03621650 0.05048070 + 59.58751000 0.25205640 -0.10373190 0.02756400 -0.05930450 0.07089200 -0.10721320 0.14163670 + 28.00399000 0.38327840 -0.16900020 0.04514620 -0.09830750 0.11494810 -0.13684650 0.23802270 + 13.50425000 0.30782600 -0.11286720 0.03039090 -0.07579650 0.11746310 -0.28150200 0.29538670 + 6.40188100 0.08651150 0.19638980 -0.06646510 0.18815810 -0.33659140 1.01539170 -2.38916100 + 2.98576900 0.00408220 0.48297950 -0.16153150 0.46903910 -0.64064250 0.25916240 2.97771040 + 1.33690200 0.00158570 0.39676170 -0.13642790 -0.03999370 0.74529540 -1.95908200 -1.23898700 + 0.54996100 -0.00023230 0.09411040 0.11657870 -0.81822090 0.70157210 1.69317510 -0.86403040 + 0.21998400 0.00019580 -0.00153060 0.54683600 -0.22067370 -1.15028400 -0.04944150 2.10218020 + 0.08799400 -0.00008780 0.00254790 0.41490790 0.53820720 -0.05687820 -1.23518600 -2.15106500 + 0.03519800 0.00002740 -0.00067970 0.07954380 0.36284880 0.84283010 1.00611850 1.08537290 + 1 2 2 10 5 + 305.01150000 0.00102500 -0.00138600 0.00152390 -0.00179460 0.00178500 + 91.40003000 0.00884670 -0.01201630 0.01363620 -0.01752960 0.02611880 + 34.95829000 0.04068310 -0.05596400 0.06257500 -0.07605900 0.08325370 + 14.83697000 0.12323990 -0.17605410 0.21698560 -0.30775460 0.52970350 + 6.68074800 0.24793300 -0.34913890 0.40159130 -0.40478260 -0.04624890 + 3.02902600 0.33086680 -0.27309330 -0.16958970 0.86315710 -1.22731000 + 1.33483900 0.31736350 0.21104720 -0.70399180 0.12409940 1.44555740 + 0.55860800 0.22301480 0.51804310 0.13084190 -0.93622630 -0.44625940 + 0.21174300 0.08092210 0.26108130 0.59401250 0.39627950 -0.72163950 + 0.08469700 0.00354320 0.02024490 0.18018630 0.51834500 0.92500470 + 1 3 3 6 3 + 16.57440000 0.04557150 -0.09412220 0.18733420 + 6.56950000 0.21536030 -0.43664550 0.65450530 + 2.60390000 0.46964770 -0.37405330 -0.44338020 + 1.03210000 0.40406900 0.42861550 -0.54524920 + 0.40910000 0.16303650 0.47241450 0.66776630 + 0.16210000 0.02361610 0.09871230 0.24004600 + 1 4 4 4 2 + 9.37400000 -0.09254470 0.42041750 + 3.68440000 -0.47648320 0.55152460 + 1.44820000 -0.50522730 -0.42970440 + 0.56920000 -0.19574530 -0.47388660 +# BASIS="NASA Ames cc-pVTZ" +#C.W. Bauschlicher, Jr., Theor. Chem. Acc. 103, 141 (1999) +#C.W. Bauschlicher, Jr., Theor. Chim Acta 92, 183 (1995) +#A. Ricca and C. W. Bauschlicher, Jr. Theor. Chem. Acc. 106, 314 (2001) +# +# TITANIUM (21s,16p,9d,2f,1g) -> [7s,8p,6d,2f,1g] +TI NASA-Ames-cc-pVTZ + 21 + 1 0 0 17 3 + 5309148.10000000 0.00000400 -0.00000100 0.00000000 + 794951.65000000 0.00003400 -0.00001000 0.00000400 + 180907.56000000 0.00018000 -0.00005300 0.00001800 + 51241.93300000 0.00075900 -0.00022400 0.00008100 + 16717.44900000 0.00275700 -0.00081800 0.00028900 + 6035.26590000 0.00892500 -0.00265900 0.00095100 + 2353.85710000 0.02606200 -0.00787900 0.00281200 + 976.14646000 0.06819000 -0.02122200 0.00760200 + 425.43563000 0.15434900 -0.05142200 0.01859200 + 193.04677000 0.28028200 -0.10670200 0.03908500 + 90.43936900 0.34840000 -0.17468600 0.06649800 + 43.02071300 0.22170500 -0.15604100 0.06204600 + 19.19055500 0.04001800 0.12932300 -0.05624900 + 9.42571600 -0.00213800 0.53846400 -0.31808900 + 4.60524300 0.00172200 0.43570800 -0.40582700 + 2.03783400 -0.00080200 0.06811700 0.17043200 + 0.98003200 0.00035600 -0.00243600 0.69759600 + 1 0 0 1 1 + 0.44562500 1.00000000 + 1 0 0 1 1 + 0.10641700 1.00000000 + 1 0 0 1 1 + 0.05257100 1.00000000 + 1 0 0 1 1 + 0.02435700 1.00000000 + 1 1 1 10 2 + 7999.80450000 0.00008800 -0.00002900 + 1894.45150000 0.00077700 -0.00026100 + 615.18748000 0.00440400 -0.00148200 + 234.92741000 0.01866400 -0.00635700 + 99.21375300 0.06207200 -0.02147700 + 44.91614000 0.15907700 -0.05713400 + 21.24971700 0.29697000 -0.11046600 + 10.33045800 0.36880100 -0.14814700 + 5.10498000 0.23482600 -0.05542600 + 2.44069000 0.04935600 0.24556200 + 1 1 1 1 1 + 1.15120500 1.00000000 + 1 1 1 1 1 + 0.52955600 1.00000000 + 1 1 1 1 1 + 0.22119000 1.00000000 + 1 1 1 1 1 + 0.08800000 1.00000000 + 1 1 1 1 1 + 0.03500000 1.00000000 + 1 1 1 1 1 + 0.01400000 1.00000000 + 1 2 2 4 1 + 89.56920100 0.00196600 + 26.58435600 0.01471900 + 9.77103200 0.05820800 + 3.96193300 0.15816800 + 1 2 2 1 1 + 1.68926900 1.00000000 + 1 2 2 1 1 + 0.71567100 1.00000000 + 1 2 2 1 1 + 0.29381100 1.00000000 + 1 2 2 1 1 + 0.11083100 1.00000000 + 1 2 2 1 1 + 0.04400000 1.00000000 + 1 3 3 1 1 + 1.27522000 1.00000000 + 1 3 3 1 1 + 0.29275000 1.00000000 + 1 4 4 1 1 + 0.63000000 1.00000000 +# IRON (20s,15p,10d,2f,1g) -> [6s,8p,6d,2f,1g] +FE NASA-Ames-cc-pVTZ + 19 + 1 0 0 18 4 + 4316265.30000000 0.00000900 -0.00000300 0.00000100 0.00000000 + 646342.42000000 0.00006700 -0.00002000 0.00000800 0.00000200 + 147089.73000000 0.00035400 -0.00010800 0.00004000 0.00000900 + 41661.52200000 0.00149400 -0.00045400 0.00016800 0.00003600 + 13590.76500000 0.00541100 -0.00165000 0.00061100 0.00013100 + 4905.75000000 0.01735300 -0.00534200 0.00198400 0.00042500 + 1912.74580000 0.04954000 -0.01561900 0.00580600 0.00124200 + 792.60434000 0.12303400 -0.04088800 0.01532800 0.00328400 + 344.80648000 0.24929100 -0.09290700 0.03521000 0.00755300 + 155.89989000 0.35856000 -0.16893700 0.06622500 0.01427200 + 72.23090800 0.27747900 -0.19099100 0.07845200 0.01699600 + 32.72506500 0.06720100 0.04396800 -0.01878600 -0.00403800 + 15.66762200 -0.00115500 0.51545300 -0.30518700 -0.06963000 + 7.50348300 0.00193100 0.50516300 -0.45933800 -0.11009600 + 3.31222300 -0.00089300 0.09237500 0.12705800 0.03847200 + 1.55847100 0.00038500 -0.00240300 0.72923500 0.22624000 + 0.68391400 -0.00015100 0.00224600 0.39926300 0.25066100 + 0.14675700 0.00005600 -0.00049400 0.01649000 -0.31982700 + 1 0 0 1 1 + 0.07058300 1.00000000 + 1 0 0 1 1 + 0.03144900 1.00000000 + 1 1 1 9 2 + 7721.48860000 0.00017600 -0.00006400 + 1829.12580000 0.00155100 -0.00056200 + 593.62795000 0.00863900 -0.00315600 + 226.20536000 0.03548200 -0.01310900 + 95.26145400 0.11080500 -0.04228300 + 42.85920300 0.25153600 -0.09985100 + 20.04971300 0.38166900 -0.16204600 + 9.62088500 0.30991000 -0.11496300 + 4.54137100 0.08786400 0.18174200 + 1 1 1 1 1 + 2.11350000 1.00000000 + 1 1 1 1 1 + 0.94720100 1.00000000 + 1 1 1 1 1 + 0.39124300 1.00000000 + 1 1 1 1 1 + 0.15648000 1.00000000 + 1 1 1 1 1 + 0.06259200 1.00000000 + 1 1 1 1 1 + 0.02503700 1.00000000 + 1 2 2 5 1 + 217.36883000 0.00094500 + 64.99975500 0.00806000 + 24.77313700 0.03650400 + 10.43614000 0.11103400 + 4.67965300 0.23254500 + 1 2 2 1 1 + 2.12562300 1.00000000 + 1 2 2 1 1 + 0.94524200 1.00000000 + 1 2 2 1 1 + 0.40268500 1.00000000 + 1 2 2 1 1 + 0.15665100 1.00000000 + 1 2 2 1 1 + 0.06266000 1.00000000 + 1 3 3 1 1 + 3.26595300 1.00000000 + 1 3 3 1 1 + 0.78678700 1.00000000 + 1 4 4 1 1 + 2.24800000 1.00000000