BROMINE K(2)L(8)M(18)4S(2)4P(5), 2P CHARGE = 35.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 15 9 NUMBER OF CLOSED SHELLS 4 2 1 NUMBER OF OPEN SHELLS 0 1 0 OPEN SHELL OCCUPATION NUMBER 0 5 0 *** FINAL SCF RESULTS *** E = -2604.510642926 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -498.2301400 -67.0973680 -10.1956580 -1.0205306 S 7.2009610D+07 0.0000490 -0.0000158 -0.0000063 -0.0000019 S 7.6859820D+06 0.0001880 -0.0000607 -0.0000242 -0.0000074 S 1.3348240D+06 0.0005753 -0.0001860 -0.0000742 -0.0000228 S 3.0371420D+05 0.0015592 -0.0005049 -0.0002014 -0.0000619 S 8.3266680D+04 0.0039816 -0.0012959 -0.0005174 -0.0001591 S 2.6029000D+04 0.0100560 -0.0032906 -0.0013141 -0.0004040 S 8.9968490D+03 0.0254451 -0.0084688 -0.0033923 -0.0010439 S 3.3665500D+03 0.0639202 -0.0217871 -0.0087431 -0.0026890 S 1.3428090D+03 0.1483477 -0.0540081 -0.0219022 -0.0067548 S 5.6636340D+02 0.2831689 -0.1161416 -0.0477539 -0.0147362 S 2.4983410D+02 0.3665730 -0.1979735 -0.0849360 -0.0264385 S 1.1312160D+02 0.2308156 -0.1574597 -0.0710172 -0.0221857 S 4.5638330D+01 0.0345092 0.2739301 0.1543222 0.0498337 S 2.1857130D+01 -0.0050767 0.6198061 0.5052885 0.1745145 S 1.0444100D+01 0.0024969 0.2687683 0.2265300 0.0782616 S 4.5552250D+00 -0.0012093 0.0180460 -0.6464489 -0.2856510 S 2.0469360D+00 0.0005256 0.0008541 -0.6252017 -0.4891268 S 6.7755470D-01 -0.0002627 -0.0000086 -0.0548315 0.1776828 S 3.3353780D-01 0.0001575 -0.0000213 0.0109053 0.7321830 S 1.3402780D-01 -0.0000375 -0.0000111 -0.0022389 0.3318115 P 2P 3P 4P BASIS/ORB.ENERGY -58.9953300 -7.5476821 -0.4558501 P 5.0578350D+04 0.0001396 -0.0000563 0.0000145 P 8.5101240D+03 0.0008152 -0.0003297 0.0000853 P 2.2986400D+03 0.0040684 -0.0016510 0.0004260 P 7.8319730D+02 0.0176870 -0.0072528 0.0018824 P 3.0553480D+02 0.0632662 -0.0264633 0.0068494 P 1.3064040D+02 0.1739055 -0.0757764 0.0198405 P 5.9330130D+01 0.3344684 -0.1537503 0.0402128 P 2.8140710D+01 0.3805509 -0.1815594 0.0485645 P 1.3662560D+01 0.1886755 0.0253744 -0.0144115 P 6.5349470D+00 0.0269871 0.3952890 -0.1248075 P 3.1114500D+00 0.0015490 0.4922540 -0.1875382 P 1.4723140D+00 0.0001911 0.1996686 -0.0286651 P 5.9142640D-01 0.0000330 0.0145744 0.3833991 P 2.3702630D-01 -0.0000301 0.0004082 0.5387650 P 9.0022450D-02 0.0000013 0.0004073 0.2349508 D 3D BASIS/ORB.ENERGY -3.1542587 D 6.9176450D+02 0.0005516 D 2.0306310D+02 0.0048200 D 7.7678530D+01 0.0247205 D 3.3603410D+01 0.0831302 D 1.5641360D+01 0.1967458 D 7.4681440D+00 0.3205218 D 3.5128360D+00 0.3613886 D 1.5923600D+00 0.2427944 D 6.4640880D-01 0.0617789