NEPTUNIUM [RN]7S(2)6D(1)5F(4), 6L
CHARGE = 93.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 35 26 18 13
NUMBER OF CLOSED SHELLS 7 5 3 1
NUMBER OF OPEN SHELLS 0 0 1 1
OPEN SHELL OCCUPATION NUMBER 0 0 1 4
*** FINAL SCF RESULTS ***
E =-28792.003370771
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4396.4329000 -831.8036600 -213.9592900 -56.6138590 -13.2031800 -2.2060235 -0.1990001
S 3.2870111D+12 0.0000020 -0.0000008 0.0000004 0.0000002 -0.0000001 0.0000000 0.0000000
S 3.0927164D+11 0.0000078 -0.0000033 0.0000016 0.0000008 -0.0000004 0.0000002 -0.0000001
S 4.8590502D+10 0.0000226 -0.0000096 0.0000047 0.0000024 -0.0000012 0.0000005 -0.0000002
S 9.9519574D+09 0.0000561 -0.0000237 0.0000116 0.0000060 -0.0000030 0.0000013 -0.0000004
S 2.4755508D+09 0.0001224 -0.0000515 0.0000252 0.0000131 -0.0000065 0.0000029 -0.0000008
S 7.2245565D+08 0.0002393 -0.0001004 0.0000491 0.0000256 -0.0000127 0.0000056 -0.0000017
S 2.4149867D+08 0.0004344 -0.0001821 0.0000890 0.0000463 -0.0000231 0.0000102 -0.0000030
S 8.6617857D+07 0.0008104 -0.0003393 0.0001659 0.0000863 -0.0000430 0.0000191 -0.0000056
S 3.0900291D+07 0.0015872 -0.0006642 0.0003248 0.0001690 -0.0000841 0.0000373 -0.0000109
S 1.0755812D+07 0.0031254 -0.0013081 0.0006397 0.0003328 -0.0001657 0.0000735 -0.0000215
S 3.7243158D+06 0.0060117 -0.0025200 0.0012327 0.0006414 -0.0003194 0.0001417 -0.0000415
S 1.3136748D+06 0.0112292 -0.0047249 0.0023128 0.0012036 -0.0005993 0.0002658 -0.0000778
S 4.7990476D+05 0.0202181 -0.0085673 0.0041988 0.0021860 -0.0010887 0.0004829 -0.0001413
S 1.8455574D+05 0.0348775 -0.0149592 0.0073473 0.0038268 -0.0019056 0.0008451 -0.0002474
S 7.5318558D+04 0.0576866 -0.0252155 0.0124259 0.0064789 -0.0032288 0.0014322 -0.0004191
S 3.2758743D+04 0.0909417 -0.0409330 0.0202784 0.0105826 -0.0052704 0.0023375 -0.0006846
S 1.5113137D+04 0.1376388 -0.0646563 0.0322776 0.0168919 -0.0084329 0.0037425 -0.0010945
S 7.2610425D+03 0.1986416 -0.0995735 0.0503305 0.0263844 -0.0131398 0.0058272 -0.0017085
S 3.5782733D+03 0.2540567 -0.1391915 0.0715683 0.0377822 -0.0189483 0.0084196 -0.0024591
S 1.8033247D+03 0.2494326 -0.1477699 0.0771676 0.0406772 -0.0201769 0.0089365 -0.0026292
S 9.2520936D+02 0.1500167 -0.0368375 0.0098162 0.0040957 -0.0022295 0.0010176 -0.0002706
S 4.6933040D+02 0.0351888 0.2771866 -0.2271564 -0.1357224 0.0709544 -0.0318630 0.0092856
S 2.4299117D+02 -0.0000251 0.5264697 -0.5351829 -0.3360871 0.1743833 -0.0780844 0.0230254
S 1.2621942D+02 0.0009097 0.2996741 -0.3142392 -0.2163567 0.1223929 -0.0561229 0.0162061
S 7.0359158D+01 -0.0007401 0.0288776 0.5377724 0.5684403 -0.3572716 0.1679248 -0.0489618
S 3.9226176D+01 0.0004833 0.0091088 0.6945505 0.9538516 -0.5973410 0.2799648 -0.0839379
S 2.1236276D+01 -0.0003457 -0.0052836 0.1978338 -0.0433475 0.0265599 -0.0069323 0.0041539
S 1.2266147D+01 0.0002358 0.0032430 -0.0015102 -0.9817953 1.2034930 -0.6811329 0.2035987
S 6.7865439D+00 -0.0001131 -0.0016293 0.0052798 -0.4514897 0.5402195 -0.3007254 0.0969300
S 3.2230029D+00 0.0000493 0.0007309 -0.0021260 -0.0240518 -1.1299079 1.0186505 -0.3439703
S 1.6185017D+00 -0.0000254 -0.0003640 0.0009059 0.0001250 -0.5292108 0.6725799 -0.2314305
S 7.5946583D-01 0.0000104 0.0001493 -0.0003736 0.0000271 -0.0118088 -0.8603634 0.3716749
S 3.3411628D-01 -0.0000032 -0.0000465 0.0001205 0.0000248 -0.0030625 -0.7225964 0.5138741
S 7.6194384D-02 0.0000008 0.0000111 -0.0000278 0.0000081 0.0005944 -0.0262630 -0.5454915
S 3.0511841D-02 -0.0000003 -0.0000044 0.0000112 -0.0000031 -0.0002412 0.0057496 -0.6824717
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -693.1389600 -174.9921100 -43.6564620 -9.0619946 -1.1018954
P 5.0434089D+08 0.0000066 -0.0000035 -0.0000018 -0.0000009 0.0000004
P 7.1015026D+07 0.0000210 -0.0000111 -0.0000058 -0.0000028 0.0000011
P 1.4335463D+07 0.0000577 -0.0000306 -0.0000160 -0.0000077 0.0000031
P 3.5397464D+06 0.0001446 -0.0000767 -0.0000401 -0.0000193 0.0000077
P 1.0108196D+06 0.0003438 -0.0001827 -0.0000956 -0.0000461 0.0000183
P 3.2328415D+05 0.0007983 -0.0004254 -0.0002228 -0.0001073 0.0000426
P 1.1325789D+05 0.0018458 -0.0009876 -0.0005178 -0.0002494 0.0000991
P 4.2991890D+04 0.0042807 -0.0023028 -0.0012088 -0.0005827 0.0002315
P 1.7520483D+04 0.0100314 -0.0054394 -0.0028609 -0.0013792 0.0005484
P 7.5866545D+03 0.0236945 -0.0129949 -0.0068553 -0.0033090 0.0013150
P 3.4606188D+03 0.0551419 -0.0307998 -0.0163201 -0.0078818 0.0031362
P 1.6540220D+03 0.1198997 -0.0688371 -0.0367480 -0.0177967 0.0070750
P 8.2430639D+02 0.2241027 -0.1336950 -0.0720717 -0.0349528 0.0139288
P 4.2636146D+02 0.3203953 -0.1974974 -0.1075756 -0.0524139 0.0208369
P 2.2735434D+02 0.2939602 -0.1476088 -0.0728956 -0.0342673 0.0136538
P 1.2376895D+02 0.1364260 0.1346104 0.1237918 0.0672786 -0.0277059
P 6.8504786D+01 0.0213683 0.4743796 0.4153177 0.2293869 -0.0933563
P 3.8304414D+01 0.0010247 0.4080013 0.3104775 0.1564264 -0.0637917
P 2.1154801D+01 -0.0003185 0.1169097 -0.3165045 -0.2570412 0.1159173
P 1.1731538D+01 0.0000906 0.0064390 -0.6495693 -0.5975847 0.2714771
P 6.4430042D+00 -0.0000918 0.0010309 -0.2749765 -0.0747403 0.0129786
P 3.4446968D+00 0.0000585 -0.0005377 -0.0253910 0.6842119 -0.4538074
P 1.7852488D+00 -0.0000204 0.0001329 -0.0010611 0.5051788 -0.3299372
P 8.0135881D-01 0.0000094 -0.0000660 0.0002049 0.0668142 0.4255575
P 3.7018595D-01 -0.0000038 0.0000272 -0.0000478 -0.0025792 0.6518597
P 1.5187785D-01 0.0000010 -0.0000068 0.0000105 0.0006703 0.1846669
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -139.3564700 -30.0044880 -4.3837949 -0.2328350
D 3.4958747D+04 0.0001105 0.0000621 0.0000276 -0.0000076
D 9.4269414D+03 0.0006203 0.0003497 0.0001556 -0.0000429
D 3.4270495D+03 0.0029178 0.0016516 0.0007345 -0.0002021
D 1.4350993D+03 0.0121153 0.0069050 0.0030798 -0.0008490
D 6.5785675D+02 0.0424386 0.0244474 0.0109155 -0.0030055
D 3.2221595D+02 0.1189617 0.0697801 0.0313361 -0.0086481
D 1.6644430D+02 0.2459990 0.1452030 0.0651604 -0.0179483
D 8.9721051D+01 0.3443669 0.1938936 0.0863456 -0.0238318
D 5.0481275D+01 0.2865600 0.0935240 0.0303777 -0.0077241
D 2.9096644D+01 0.1341718 -0.1822965 -0.1166858 0.0335384
D 1.6287437D+01 0.0281614 -0.4487153 -0.2713934 0.0787028
D 8.9794227D+00 0.0007117 -0.3856842 -0.1756272 0.0459669
D 4.7723715D+00 0.0004436 -0.1165472 0.2804692 -0.1006281
D 2.4523065D+00 -0.0002021 -0.0066924 0.5544816 -0.2044372
D 1.1963155D+00 0.0000723 -0.0005185 0.3150391 -0.0414230
D 5.1692597D-01 -0.0000300 0.0002264 0.0468190 0.3334252
D 2.0259593D-01 0.0000095 -0.0000633 -0.0007990 0.5438517
D 7.0403108D-02 -0.0000034 0.0000230 0.0001895 0.3287867
F 4F 5F
BASIS/ORB.ENERGY -15.8833600 -0.4433905
F 2.1577817D+03 -0.0001833 -0.0000579
F 7.2422846D+02 -0.0016715 -0.0005316
F 3.0690467D+02 -0.0096687 -0.0030732
F 1.4696749D+02 -0.0386384 -0.0123433
F 7.4902419D+01 -0.1111931 -0.0355779
F 3.9634205D+01 -0.2337849 -0.0740488
F 2.1085597D+01 -0.3452376 -0.1008976
F 1.1083325D+01 -0.3375252 -0.0700163
F 5.6394629D+00 -0.1763352 0.1014411
F 2.6705922D+00 -0.0323655 0.3348601
F 1.2081720D+00 -0.0001230 0.4236228
F 5.0721115D-01 -0.0003719 0.3170303
F 1.8654913D-01 0.0000756 0.1268060