NIOBIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(4), 6D
CHARGE = 41.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 1
NUMBER OF OPEN SHELLS 1 0 1
OPEN SHELL OCCUPATION NUMBER 1 0 4
*** FINAL SCF RESULTS ***
E = -3817.318350874
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -701.4346100 -100.8062300 -17.9759400 -2.6511616 -0.2286285
S 1.2048890D+09 0.0000103 -0.0000034 -0.0000014 -0.0000005 0.0000001
S 1.3309570D+08 0.0000381 -0.0000126 -0.0000053 -0.0000020 0.0000005
S 2.2693030D+07 0.0001180 -0.0000391 -0.0000164 -0.0000063 0.0000017
S 4.8440320D+06 0.0003220 -0.0001067 -0.0000448 -0.0000172 0.0000046
S 1.2317800D+06 0.0007995 -0.0002652 -0.0001114 -0.0000428 0.0000114
S 3.5754560D+05 0.0018588 -0.0006182 -0.0002594 -0.0000998 0.0000266
S 1.1603900D+05 0.0042034 -0.0014032 -0.0005903 -0.0002271 0.0000604
S 4.0530320D+04 0.0095864 -0.0032259 -0.0013535 -0.0005214 0.0001389
S 1.5164950D+04 0.0216875 -0.0073806 -0.0031199 -0.0011997 0.0003187
S 6.0233870D+03 0.0498635 -0.0174058 -0.0073210 -0.0028257 0.0007536
S 2.4807450D+03 0.1137268 -0.0414644 -0.0177419 -0.0068274 0.0018127
S 1.0537180D+03 0.2308734 -0.0930386 -0.0398107 -0.0154392 0.0041235
S 4.6135570D+02 0.3542491 -0.1736606 -0.0779936 -0.0301920 0.0080128
S 2.0609060D+02 0.3044534 -0.2079312 -0.0954635 -0.0378158 0.0101733
S 8.9853290D+01 0.0803038 0.0637362 0.0314245 0.0136893 -0.0038841
S 4.2087470D+01 -0.0027308 0.5773702 0.4426930 0.1869833 -0.0500378
S 1.9679130D+01 0.0022033 0.4681418 0.4482152 0.2101270 -0.0583825
S 7.3422450D+00 -0.0010046 0.0556035 -0.5874338 -0.3700996 0.1081814
S 3.4436180D+00 0.0004756 -0.0080525 -0.7019429 -0.6713734 0.2033611
S 1.0401380D+00 -0.0001833 0.0024869 -0.0552092 0.6839687 -0.2691888
S 4.5959150D-01 0.0000918 -0.0012322 0.0110075 0.6472812 -0.4087981
S 9.1934610D-02 -0.0000259 0.0003295 -0.0026278 0.0268167 0.5326394
S 3.6757290D-02 0.0000114 -0.0001487 0.0011451 -0.0111054 0.6525443
P 2P 3P 4P
BASIS/ORB.ENERGY -89.7981740 -14.2699970 -1.5778651
P 1.4010550D+06 0.0000125 -0.0000054 0.0000019
P 2.0685950D+05 0.0000494 -0.0000213 0.0000076
P 4.6261660D+04 0.0001828 -0.0000790 0.0000281
P 1.3279500D+04 0.0006603 -0.0002861 0.0001015
P 4.5630500D+03 0.0023512 -0.0010222 0.0003632
P 1.7788680D+03 0.0081777 -0.0035765 0.0012701
P 7.5647780D+02 0.0265835 -0.0117731 0.0041963
P 3.4351450D+02 0.0758214 -0.0343871 0.0122823
P 1.6444320D+02 0.1761122 -0.0831245 0.0299470
P 8.1906870D+01 0.3059313 -0.1521900 0.0552024
P 4.2071980D+01 0.3464351 -0.1774008 0.0650302
P 2.1935600D+01 0.2021291 -0.0140217 -0.0038638
P 1.1307980D+01 0.0440888 0.3195870 -0.1496052
P 5.8706910D+00 0.0023055 0.4888065 -0.2606992
P 3.0900680D+00 0.0006043 0.2662510 -0.1228204
P 1.5989740D+00 -0.0001432 0.0437496 0.2907393
P 8.0008940D-01 0.0000394 0.0019304 0.5279468
P 3.8372200D-01 -0.0000266 0.0002934 0.3289007
P 1.6163000D-01 0.0000030 0.0000076 0.0534895
D 3D 4D
BASIS/ORB.ENERGY -8.2038968 -0.2867945
D 4.1075270D+03 0.0000746 -0.0000180
D 6.3423290D+02 0.0015112 -0.0003641
D 2.0007400D+02 0.0113339 -0.0027537
D 7.8968190D+01 0.0507897 -0.0123618
D 3.4695890D+01 0.1522684 -0.0377206
D 1.6146580D+01 0.3035331 -0.0741269
D 7.5898300D+00 0.3929090 -0.0917375
D 3.5362290D+00 0.2791686 -0.0261409
D 1.5431620D+00 0.0685678 0.1996844
D 6.3185980D-01 0.0010686 0.4184928
D 2.3968880D-01 0.0008485 0.4290008
D 8.3414910D-02 -0.0001996 0.2123339