TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F CHARGE = 22.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 15 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 2 *** FINAL SCF RESULTS *** E = -852.754544452 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -184.4021600 -21.6494830 -2.9050549 -0.2223638 S 1.6528400D+07 0.0000371 -0.0000111 -0.0000040 -0.0000009 S 1.8552430D+06 0.0001406 -0.0000420 -0.0000150 -0.0000035 S 3.4234070D+05 0.0004316 -0.0001291 -0.0000462 -0.0000108 S 8.3105730D+04 0.0012053 -0.0003611 -0.0001293 -0.0000301 S 2.4246960D+04 0.0032488 -0.0009758 -0.0003490 -0.0000813 S 8.1300170D+03 0.0086461 -0.0026141 -0.0009378 -0.0002186 S 3.0479930D+03 0.0224573 -0.0068627 -0.0024556 -0.0005722 S 1.2499940D+03 0.0551190 -0.0172924 -0.0062393 -0.0014550 S 5.4615680D+02 0.1235688 -0.0407097 -0.0146619 -0.0034211 S 2.4848620D+02 0.2367399 -0.0869193 -0.0319972 -0.0074756 S 1.1629540D+02 0.3378931 -0.1526179 -0.0568428 -0.0133342 S 5.5604170D+01 0.2777385 -0.1798181 -0.0717673 -0.0168980 S 2.6720930D+01 0.0858563 -0.0074375 -0.0003558 -0.0001554 S 1.2459630D+01 0.0041656 0.4191964 0.2085994 0.0511645 S 6.0568740D+00 0.0009928 0.5457253 0.4523185 0.1168876 S 2.9410320D+00 -0.0003155 0.1691505 0.0758409 0.0174153 S 1.1928670D+00 0.0000486 0.0077006 -0.7209540 -0.2362647 S 4.9985810D-01 -0.0000427 0.0007043 -0.5097614 -0.3087522 S 8.3406730D-02 0.0000070 0.0000264 -0.0152885 0.6512874 S 3.2001670D-02 -0.0000032 -0.0000080 0.0048179 0.5057323 P 2P 3P BASIS/ORB.ENERGY -17.8167780 -1.7970785 P 4.7945460D+04 0.0000232 -0.0000080 P 8.2685230D+03 0.0001361 -0.0000468 P 2.2666380D+03 0.0006985 -0.0002404 P 7.8283370D+02 0.0031642 -0.0010910 P 3.1041640D+02 0.0122564 -0.0042569 P 1.3454730D+02 0.0399646 -0.0140538 P 6.2287110D+01 0.1059475 -0.0382778 P 3.0404530D+01 0.2139843 -0.0798632 P 1.5575050D+01 0.3065133 -0.1197820 P 8.4317700D+00 0.2956651 -0.1209521 P 4.6479770D+00 0.1748290 -0.0245235 P 2.4502470D+00 0.0426941 0.2279613 P 1.2018010D+00 0.0023536 0.4639247 P 5.5920010D-01 0.0004186 0.3746872 P 2.3479650D-01 -0.0000211 0.0810830 D 3D BASIS/ORB.ENERGY -0.4315287 D 1.7127790D+02 0.0005985 D 4.7911700D+01 0.0056921 D 1.7369540D+01 0.0277346 D 6.9694200D+00 0.0895359 D 3.0103480D+00 0.2055925 D 1.3292270D+00 0.3206007 D 5.7895860D-01 0.3577158 D 2.4441550D-01 0.2615004 D 9.5591120D-02 0.0867170