CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S
CHARGE = 20.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 20 15
NUMBER OF CLOSED SHELLS 4 2
NUMBER OF OPEN SHELLS 0 0
OPEN SHELL OCCUPATION NUMBER 0 0
*** FINAL SCF RESULTS ***
E = -679.636932919
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -150.1121800 -16.9634810 -2.2616005 -0.1962555
S 1.5429060D+07 0.0000301 -0.0000088 -0.0000030 -0.0000007
S 1.7177660D+06 0.0001145 -0.0000335 -0.0000116 -0.0000028
S 3.2529080D+05 0.0003372 -0.0000988 -0.0000341 -0.0000081
S 8.3104290D+04 0.0009008 -0.0002645 -0.0000913 -0.0000218
S 2.5219110D+04 0.0023628 -0.0006946 -0.0002394 -0.0000572
S 8.6628000D+03 0.0062755 -0.0018570 -0.0006423 -0.0001537
S 3.2209670D+03 0.0170451 -0.0050761 -0.0017494 -0.0004176
S 1.2837380D+03 0.0443690 -0.0135341 -0.0047028 -0.0011264
S 5.4345920D+02 0.1053518 -0.0333900 -0.0115647 -0.0027619
S 2.4083900D+02 0.2148118 -0.0750735 -0.0265217 -0.0063676
S 1.0996770D+02 0.3356527 -0.1403827 -0.0499914 -0.0119729
S 5.1344530D+01 0.3098439 -0.1865678 -0.0707038 -0.0171470
S 2.4284190D+01 0.1121979 -0.0437062 -0.0151920 -0.0035388
S 1.0500930D+01 0.0076599 0.4006365 0.1845486 0.0455655
S 4.9229230D+00 0.0003493 0.5694037 0.4374290 0.1163776
S 2.3406070D+00 -0.0000342 0.1761242 0.1071278 0.0248393
S 9.2145250D-01 -0.0000417 0.0079433 -0.7090708 -0.2298038
S 3.8267100D-01 -0.0000153 0.0004690 -0.5241506 -0.3351936
S 6.5332900D-02 0.0000009 0.0000715 -0.0146731 0.6714642
S 2.6184550D-02 -0.0000005 -0.0000301 0.0046132 0.4919800
P 2P 3P
BASIS/ORB.ENERGY -13.6371450 -1.3388309
P 5.1912480D+04 0.0000146 -0.0000047
P 8.8878330D+03 0.0000849 -0.0000277
P 2.4233700D+03 0.0004355 -0.0001419
P 8.3383440D+02 0.0019901 -0.0006511
P 3.2965730D+02 0.0078672 -0.0025796
P 1.4247560D+02 0.0265166 -0.0087995
P 6.5465540D+01 0.0752583 -0.0254087
P 3.1433170D+01 0.1713689 -0.0597992
P 1.5494100D+01 0.2944578 -0.1059786
P 7.7651150D+00 0.3493499 -0.1353237
P 3.9249850D+00 0.2223632 -0.0549790
P 1.9243700D+00 0.0498780 0.2133267
P 9.1383950D-01 0.0015917 0.4657830
P 4.2021050D-01 0.0004597 0.3898355
P 1.7575970D-01 -0.0001154 0.0852798