SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D
CHARGE = 21.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 0
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 1
*** FINAL SCF RESULTS ***
E = -763.292507304
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -166.8243700 -19.2610690 -2.5910906 -0.2113551
S 1.2809350D+07 0.0000387 -0.0000114 -0.0000040 -0.0000010
S 1.5431980D+06 0.0001370 -0.0000406 -0.0000143 -0.0000034
S 3.0974160D+05 0.0003861 -0.0001144 -0.0000403 -0.0000096
S 8.2804010D+04 0.0010020 -0.0002974 -0.0001048 -0.0000249
S 2.5477230D+04 0.0026732 -0.0007946 -0.0002801 -0.0000666
S 8.6623970D+03 0.0071683 -0.0021448 -0.0007568 -0.0001800
S 3.2094240D+03 0.0193904 -0.0058491 -0.0020650 -0.0004916
S 1.2778540D+03 0.0498876 -0.0154348 -0.0054673 -0.0012997
S 5.4418700D+02 0.1158760 -0.0374524 -0.0133198 -0.0031768
S 2.4156850D+02 0.2325375 -0.0835185 -0.0300810 -0.0071584
S 1.1006900D+02 0.3467476 -0.1523048 -0.0560996 -0.0134610
S 5.1222490D+01 0.2914675 -0.1863312 -0.0720061 -0.0172160
S 2.3850440D+01 0.0865039 -0.0008152 0.0000968 -0.0002343
S 1.0651950D+01 0.0029663 0.4671566 0.2380429 0.0601117
S 4.9512770D+00 0.0011623 0.5487909 0.4576474 0.1203099
S 2.2012840D+00 -0.0004857 0.1182131 0.0013824 -0.0021951
S 9.9520890D-01 0.0001635 -0.0007764 -0.7278829 -0.2475604
S 4.2603180D-01 -0.0000761 0.0019534 -0.4718296 -0.3059261
S 7.6349140D-02 0.0000146 -0.0002146 -0.0131891 0.6550520
S 2.9666690D-02 -0.0000065 0.0000958 0.0039087 0.5102173
P 2P 3P
BASIS/ORB.ENERGY -15.6843960 -1.5747796
P 5.2100920D+04 0.0000177 -0.0000059
P 8.8783560D+03 0.0001035 -0.0000348
P 2.4202830D+03 0.0005280 -0.0001774
P 8.3395720D+02 0.0023998 -0.0008107
P 3.2971210D+02 0.0094288 -0.0031911
P 1.4248480D+02 0.0314558 -0.0108029
P 6.5473930D+01 0.0876841 -0.0306824
P 3.1440280D+01 0.1930508 -0.0700754
P 1.5489910D+01 0.3163978 -0.1188175
P 7.7698220D+00 0.3423856 -0.1386523
P 3.9262920D+00 0.1839043 -0.0117785
P 1.9039380D+00 0.0316476 0.2883732
P 9.0668620D-01 0.0005783 0.4788257
P 4.2230460D-01 0.0003884 0.3167219
P 1.7530430D-01 -0.0000695 0.0520694
D 3D
BASIS/ORB.ENERGY -0.3357116
D 1.2598350D+02 0.0007795
D 3.6094410D+01 0.0068256
D 1.3193220D+01 0.0308203
D 5.2908960D+00 0.0960128
D 2.2767190D+00 0.2112964
D 9.9784630D-01 0.3183156
D 4.3224480D-01 0.3535379
D 1.8104010D-01 0.2624935
D 7.0556810D-02 0.0872456