KRYPTON K(2)L(8)M(18)4S(2)4P(6), 1S CHARGE = 36.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 15 9 NUMBER OF CLOSED SHELLS 4 3 1 NUMBER OF OPEN SHELLS 0 0 0 OPEN SHELL OCCUPATION NUMBER 0 0 0 *** FINAL SCF RESULTS *** E = -2788.288402229 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -529.3673100 -72.0496940 -11.2202690 -1.1872838 S 1.1707591D+07 0.0001848 -0.0000599 -0.0000241 -0.0000077 S 1.7530660D+06 0.0005158 -0.0001674 -0.0000674 -0.0000215 S 3.9894461D+05 0.0013452 -0.0004376 -0.0001763 -0.0000563 S 1.1299920D+05 0.0032266 -0.0010526 -0.0004240 -0.0001354 S 3.6864908D+04 0.0076118 -0.0025019 -0.0010094 -0.0003222 S 1.3308700D+04 0.0179222 -0.0059416 -0.0023974 -0.0007663 S 5.1908150D+03 0.0422144 -0.0143343 -0.0058115 -0.0018555 S 2.1530297D+03 0.0959657 -0.0337622 -0.0137207 -0.0043939 S 9.3903602D+02 0.1950124 -0.0749972 -0.0309445 -0.0098969 S 4.2714550D+02 0.3134614 -0.1407301 -0.0590826 -0.0190480 S 2.0138050D+02 0.3220157 -0.1981092 -0.0877514 -0.0282864 S 9.7253536D+01 0.1514621 -0.0851767 -0.0384832 -0.0128845 S 4.3055680D+01 0.0165270 0.3587693 0.2126948 0.0732258 S 2.1209810D+01 -0.0012774 0.5794191 0.5100083 0.1824824 S 1.0445680D+01 0.0006035 0.2230721 0.1442917 0.0551778 S 4.5907630D+00 -0.0003153 0.0140867 -0.6913240 -0.3402020 S 2.1202840D+00 0.0001124 0.0007041 -0.5669544 -0.4775457 S 7.0817700D-01 -0.0000547 -0.0000745 -0.0443528 0.2879455 S 3.5037800D-01 0.0000341 -0.0000011 0.0087594 0.7008992 S 1.4518900D-01 -0.0000080 -0.0000176 -0.0019840 0.2812249 P 2P 3P 4P BASIS/ORB.ENERGY -63.5149410 -8.4114712 -0.5230651 P 2.0288003D+04 0.0003759 -0.0001539 0.0000417 P 4.8044380D+03 0.0016306 -0.0006693 0.0001820 P 1.5600440D+03 0.0071353 -0.0029455 0.0007988 P 5.9601679D+02 0.0266102 -0.0111169 0.0030324 P 2.5221070D+02 0.0831922 -0.0356531 0.0097116 P 1.1453100D+02 0.2012831 -0.0899443 0.0247838 P 5.4473227D+01 0.3454078 -0.1634655 0.0450724 P 2.6767730D+01 0.3506776 -0.1645502 0.0460083 P 1.3294320D+01 0.1548339 0.0715364 -0.0300014 P 6.4650530D+00 0.0194493 0.4272661 -0.1447404 P 3.1176790D+00 0.0013726 0.4724415 -0.1964716 P 1.4886490D+00 0.0000493 0.1603049 0.0099577 P 6.3560500D-01 0.0000608 0.0093504 0.4144721 P 2.6124400D-01 -0.0000302 0.0004632 0.5167957 P 1.0160800D-01 0.0000082 -0.0000272 0.2105994 D 3D BASIS/ORB.ENERGY -3.7474975 D 6.6548530D+02 0.0006914 D 2.0021573D+02 0.0057282 D 7.7557880D+01 0.0283544 D 3.3683689D+01 0.0941139 D 1.5627280D+01 0.2173091 D 7.4430590D+00 0.3359993 D 3.5330890D+00 0.3511054 D 1.6359300D+00 0.2097290 D 6.7822592D-01 0.0463290