MERCURY [XE]4F(14)6S(2)5D(10), 1S
CHARGE = 80.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 3 1
NUMBER OF OPEN SHELLS 0 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0 0
*** FINAL SCF RESULTS ***
E =-19626.258988046
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -3073.0571000 -550.1964500 -133.1302900 -30.6573580 -5.1029328 -0.3265558
S 1.9277921D+11 0.0000048 -0.0000019 0.0000009 0.0000005 0.0000002 -0.0000001
S 1.9187256D+10 0.0000185 -0.0000073 0.0000035 0.0000017 0.0000008 -0.0000002
S 3.0313463D+09 0.0000559 -0.0000219 0.0000105 0.0000053 0.0000023 -0.0000007
S 6.0468256D+08 0.0001482 -0.0000580 0.0000278 0.0000139 0.0000061 -0.0000018
S 1.4229863D+08 0.0003555 -0.0001389 0.0000667 0.0000334 0.0000146 -0.0000042
S 3.7651363D+07 0.0008003 -0.0003127 0.0001500 0.0000752 0.0000329 -0.0000096
S 1.0819765D+07 0.0017344 -0.0006776 0.0003252 0.0001630 0.0000713 -0.0000207
S 3.3141332D+06 0.0035956 -0.0014079 0.0006758 0.0003388 0.0001482 -0.0000430
S 1.0841614D+06 0.0071865 -0.0028224 0.0013558 0.0006797 0.0002974 -0.0000864
S 3.7243776D+05 0.0142177 -0.0056305 0.0027071 0.0013577 0.0005942 -0.0001726
S 1.3349760D+05 0.0275895 -0.0110390 0.0053207 0.0026690 0.0011679 -0.0003392
S 5.0068919D+04 0.0526989 -0.0215973 0.0104388 0.0052434 0.0022957 -0.0006667
S 1.9574362D+04 0.0990874 -0.0418688 0.0203814 0.0102448 0.0044844 -0.0013028
S 7.9576083D+03 0.1781986 -0.0806482 0.0396122 0.0199867 0.0087616 -0.0025449
S 3.3486115D+03 0.2849383 -0.1419169 0.0712703 0.0360695 0.0158121 -0.0045947
S 1.4564912D+03 0.3309280 -0.1998867 0.1033077 0.0528870 0.0232746 -0.0067655
S 6.5379251D+02 0.1966102 -0.0780779 0.0368433 0.0179699 0.0077737 -0.0022524
S 2.7233151D+02 0.0287666 0.4210573 -0.3490562 -0.1990478 -0.0898007 0.0262112
S 1.2503871D+02 -0.0030884 0.6056553 -0.6563680 -0.4124551 -0.1912730 0.0561488
S 5.2166627D+01 0.0016468 0.1411578 0.2714720 0.2847221 0.1488208 -0.0446886
S 2.7064125D+01 -0.0010766 -0.0198110 0.9260369 1.1337082 0.6220237 -0.1877524
S 1.1086042D+01 0.0005394 0.0078225 0.1736701 -0.3746736 -0.3241773 0.1040229
S 5.6518041D+00 -0.0002751 -0.0038452 -0.0219928 -1.0396882 -1.0745926 0.3725489
S 1.7715031D+00 0.0000983 0.0012905 0.0060698 -0.0913748 0.7371335 -0.3780950
S 8.4168566D-01 -0.0000478 -0.0006122 -0.0028308 0.0201248 0.6938915 -0.4064625
S 1.7000436D-01 0.0000108 0.0001388 0.0006031 -0.0035967 0.0293632 0.6083517
S 5.9566537D-02 -0.0000042 -0.0000543 -0.0002353 0.0013506 -0.0069353 0.5961531
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -476.1401400 -111.3167400 -23.3585200 -3.0452764
P 6.0414736D+07 0.0000137 -0.0000071 -0.0000035 0.0000014
P 8.2308540D+06 0.0000468 -0.0000241 -0.0000120 0.0000049
P 1.6574806D+06 0.0001357 -0.0000700 -0.0000349 0.0000141
P 4.1752952D+05 0.0003682 -0.0001903 -0.0000949 0.0000384
P 1.2258379D+05 0.0009813 -0.0005088 -0.0002539 0.0001029
P 4.0494991D+04 0.0026389 -0.0013750 -0.0006871 0.0002782
P 1.4758870D+04 0.0071463 -0.0037482 -0.0018755 0.0007603
P 5.8874150D+03 0.0192702 -0.0102234 -0.0051311 0.0020791
P 2.5253016D+03 0.0508632 -0.0274635 -0.0138362 0.0056190
P 1.1502125D+03 0.1224527 -0.0682481 -0.0346731 0.0140833
P 5.5102488D+02 0.2441106 -0.1420711 -0.0729174 0.0297548
P 2.7459985D+02 0.3518474 -0.2140566 -0.1113721 0.0454176
P 1.4058609D+02 0.2945605 -0.1259529 -0.0551175 0.0217686
P 7.2343928D+01 0.1020912 0.2513864 0.1995835 -0.0897832
P 3.8501327D+01 0.0059286 0.5443365 0.4574091 -0.2067098
P 2.0598712D+01 0.0015859 0.3052960 0.1108545 -0.0306609
P 1.0845765D+01 -0.0010106 0.0455138 -0.5436245 0.3484713
P 5.6872593D+00 0.0005144 0.0019414 -0.5549956 0.3931511
P 2.7468201D+00 -0.0003698 -0.0000921 -0.1239789 -0.1988091
P 1.4989635D+00 0.0002880 0.0000986 0.0080284 -0.5395299
P 8.2735001D-01 -0.0001654 -0.0001250 -0.0063407 -0.3543090
P 4.5652704D-01 0.0000640 0.0000358 0.0018629 -0.1363996
P 1.9008268D-01 -0.0000108 -0.0000084 -0.0002962 -0.0153630
D 3D 4D 5D
BASIS/ORB.ENERGY -87.3763020 -14.3495760 -0.6031993
D 1.7129664D+04 0.0001520 -0.0000792 0.0000247
D 4.4531659D+03 0.0010379 -0.0005412 0.0001680
D 1.6017309D+03 0.0054825 -0.0028820 0.0009003
D 6.6526822D+02 0.0242085 -0.0127967 0.0039841
D 3.0116853D+02 0.0835857 -0.0450008 0.0141163
D 1.4532736D+02 0.2115948 -0.1154582 0.0361355
D 7.3035413D+01 0.3601804 -0.1930151 0.0606433
D 3.7706699D+01 0.3550477 -0.1358705 0.0376130
D 1.9502164D+01 0.1557255 0.1933777 -0.0807351
D 9.8922531D+00 0.0213432 0.4941549 -0.1945217
D 4.9397414D+00 0.0010510 0.3793341 -0.1073075
D 2.3245438D+00 0.0000357 0.0873260 0.2413619
D 1.0531057D+00 0.0000335 0.0017496 0.4720389
D 4.4136883D-01 -0.0000154 0.0008798 0.3843347
D 1.6624377D-01 0.0000044 -0.0002191 0.1403632
F 4F
BASIS/ORB.ENERGY -4.3870032
F 1.3232654D+03 0.0001859
F 4.4237913D+02 0.0017978
F 1.8499816D+02 0.0108977
F 8.6046064D+01 0.0446719
F 4.2132399D+01 0.1285281
F 2.1345359D+01 0.2571650
F 1.0820075D+01 0.3504523
F 5.3886113D+00 0.3240899
F 2.5606799D+00 0.1767002
F 1.0806275D+00 0.0414019