PLUTONIUM [RN]7S(2)5F(6), 7F CHARGE = 94.000000 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 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 0 6 *** FINAL SCF RESULTS *** E =-29598.167050842 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S 5S 6S 7S BASIS/ORB.ENERGY -4513.0574000 -857.1226300 -221.0466800 -58.6888570 -13.6183110 -2.1603404 -0.1860283 S 3.2883756D+12 0.0000022 -0.0000009 0.0000005 0.0000002 -0.0000001 0.0000001 0.0000000 S 3.0912095D+11 0.0000086 -0.0000037 0.0000018 0.0000009 -0.0000005 0.0000002 -0.0000001 S 4.8248284D+10 0.0000247 -0.0000105 0.0000051 0.0000027 -0.0000013 0.0000006 -0.0000002 S 9.9363406D+09 0.0000605 -0.0000257 0.0000126 0.0000066 -0.0000033 0.0000014 -0.0000004 S 2.4755508D+09 0.0001319 -0.0000558 0.0000273 0.0000143 -0.0000071 0.0000031 -0.0000008 S 7.2108264D+08 0.0002570 -0.0001085 0.0000531 0.0000277 -0.0000139 0.0000061 -0.0000016 S 2.4111840D+08 0.0004636 -0.0001955 0.0000957 0.0000499 -0.0000250 0.0000110 -0.0000030 S 8.6617857D+07 0.0008616 -0.0003628 0.0001777 0.0000926 -0.0000464 0.0000203 -0.0000055 S 3.0900291D+07 0.0016848 -0.0007091 0.0003472 0.0001810 -0.0000906 0.0000397 -0.0000107 S 1.0755812D+07 0.0033002 -0.0013892 0.0006802 0.0003547 -0.0001775 0.0000779 -0.0000210 S 3.7274086D+06 0.0063289 -0.0026682 0.0013068 0.0006816 -0.0003411 0.0001496 -0.0000404 S 1.3136926D+06 0.0117863 -0.0049878 0.0024446 0.0012751 -0.0006382 0.0002800 -0.0000756 S 4.7994138D+05 0.0211174 -0.0090012 0.0044173 0.0023049 -0.0011539 0.0005061 -0.0001366 S 1.8455258D+05 0.0362972 -0.0156607 0.0077017 0.0040206 -0.0020129 0.0008830 -0.0002384 S 7.5297126D+04 0.0597546 -0.0262866 0.0129726 0.0067791 -0.0033953 0.0014895 -0.0004018 S 3.2745839D+04 0.0936744 -0.0424318 0.0210487 0.0110115 -0.0055154 0.0024197 -0.0006536 S 1.5113137D+04 0.1407593 -0.0666124 0.0333147 0.0174721 -0.0087615 0.0038446 -0.0010361 S 7.2610425D+03 0.2017883 -0.1017999 0.0515200 0.0270826 -0.0135778 0.0059583 -0.0016120 S 3.5767764D+03 0.2548725 -0.1406656 0.0724909 0.0383362 -0.0192816 0.0084668 -0.0022760 S 1.8029530D+03 0.2460910 -0.1444350 0.0751609 0.0397268 -0.0199092 0.0087367 -0.0023793 S 9.2385183D+02 0.1436562 -0.0268314 0.0033850 0.0003311 -0.0000696 0.0000174 0.0000420 S 4.7246213D+02 0.0316011 0.2935209 -0.2425472 -0.1451589 0.0757213 -0.0335480 0.0089687 S 2.4244783D+02 0.0006117 0.5350585 -0.5497754 -0.3482928 0.1833593 -0.0814481 0.0222429 S 1.2382681D+02 0.0002795 0.2813196 -0.2792362 -0.1899367 0.1055822 -0.0475156 0.0123069 S 7.0399362D+01 -0.0002209 0.0158223 0.5831584 0.6191353 -0.3851715 0.1781663 -0.0472550 S 3.9238956D+01 0.0000936 0.0117840 0.6682254 0.9407893 -0.6082867 0.2846196 -0.0798292 S 2.1290133D+01 -0.0000562 -0.0067137 0.1789635 -0.1489376 0.1409120 -0.0679717 0.0228342 S 1.2030940D+01 0.0000404 0.0040791 -0.0027453 -0.9930845 1.2363475 -0.6960712 0.1880964 S 6.7209943D+00 -0.0000183 -0.0021317 0.0051340 -0.3760135 0.4419451 -0.2384863 0.0764598 S 3.3155266D+00 0.0000069 0.0009163 -0.0021100 -0.0229098 -1.1930571 1.0712579 -0.3373629 S 1.5591702D+00 -0.0000035 -0.0004239 0.0008394 0.0013903 -0.4985666 0.6197576 -0.1823581 S 7.6020952D-01 0.0000016 0.0001880 -0.0003757 -0.0006993 0.0192681 -0.9310253 0.3396773 S 3.2170560D-01 -0.0000004 -0.0000557 0.0001155 0.0002517 -0.0096052 -0.6661615 0.4775594 S 7.7939585D-02 0.0000001 0.0000142 -0.0000286 -0.0000550 0.0022339 -0.0194463 -0.4342115 S 3.0139489D-02 0.0000000 -0.0000054 0.0000109 0.0000212 -0.0008498 0.0032939 -0.7785946 P 2P 3P 4P 5P 6P BASIS/ORB.ENERGY -711.5962400 -180.2752700 -45.1425710 -9.2786209 -1.0327799 P 5.0414937D+08 0.0000070 -0.0000037 -0.0000020 -0.0000009 0.0000004 P 7.0978257D+07 0.0000224 -0.0000119 -0.0000062 -0.0000030 0.0000012 P 1.4299984D+07 0.0000613 -0.0000325 -0.0000171 -0.0000083 0.0000032 P 3.5336432D+06 0.0001532 -0.0000814 -0.0000427 -0.0000207 0.0000080 P 1.0090143D+06 0.0003638 -0.0001937 -0.0001017 -0.0000492 0.0000191 P 3.2284024D+05 0.0008425 -0.0004499 -0.0002364 -0.0001145 0.0000444 P 1.1315935D+05 0.0019429 -0.0010419 -0.0005479 -0.0002654 0.0001030 P 4.2985918D+04 0.0044920 -0.0024221 -0.0012754 -0.0006180 0.0002398 P 1.7521746D+04 0.0105018 -0.0057088 -0.0030122 -0.0014602 0.0005669 P 7.5874739D+03 0.0247099 -0.0135886 -0.0071917 -0.0034898 0.0013539 P 3.4610310D+03 0.0572833 -0.0320937 -0.0170629 -0.0082871 0.0032196 P 1.6537683D+03 0.1237638 -0.0712920 -0.0381892 -0.0185925 0.0072158 P 8.2424618D+02 0.2291215 -0.1371602 -0.0742039 -0.0361991 0.0140857 P 4.2632439D+02 0.3227876 -0.1991208 -0.1087467 -0.0532371 0.0206571 P 2.2732951D+02 0.2891782 -0.1401856 -0.0680304 -0.0319913 0.0124452 P 1.2369534D+02 0.1293798 0.1524711 0.1379544 0.0755010 -0.0303534 P 6.8549377D+01 0.0188254 0.4825425 0.4257575 0.2364857 -0.0939419 P 3.8321450D+01 0.0010390 0.3950264 0.2888653 0.1440075 -0.0572828 P 2.1126263D+01 -0.0004144 0.1068080 -0.3501588 -0.2867183 0.1264076 P 1.1741960D+01 0.0001550 0.0049701 -0.6454310 -0.6027824 0.2675570 P 6.4272290D+00 -0.0001255 0.0010381 -0.2519044 -0.0202750 -0.0168216 P 3.4583914D+00 0.0000773 -0.0005677 -0.0197723 0.7025259 -0.4560258 P 1.7929288D+00 -0.0000291 0.0001479 -0.0014736 0.4709519 -0.2863747 P 8.0870908D-01 0.0000127 -0.0000705 0.0003511 0.0594025 0.4204136 P 3.6949302D-01 -0.0000051 0.0000281 -0.0001117 -0.0016279 0.6372498 P 1.5216548D-01 0.0000013 -0.0000073 0.0000254 0.0005394 0.1951864 D 3D 4D 5D BASIS/ORB.ENERGY -143.5427500 -31.0651550 -4.4449628 D 4.1478171D+04 0.0000947 -0.0000535 -0.0000239 D 1.0322581D+04 0.0006022 -0.0003411 -0.0001526 D 3.5425677D+03 0.0030371 -0.0017271 -0.0007726 D 1.4418116D+03 0.0129012 -0.0073925 -0.0033155 D 6.5442805D+02 0.0450110 -0.0260650 -0.0117100 D 3.2047169D+02 0.1239325 -0.0731385 -0.0330333 D 1.6615699D+02 0.2511888 -0.1488041 -0.0671832 D 8.9665823D+01 0.3488705 -0.1964972 -0.0877694 D 4.9944825D+01 0.2866932 -0.0808960 -0.0229936 D 2.8278501D+01 0.1221363 0.2158314 0.1370927 D 1.5969977D+01 0.0218705 0.4436052 0.2695543 D 9.1449981D+00 0.0008042 0.3452237 0.1558300 D 5.2647089D+00 0.0004046 0.1164957 -0.2122244 D 3.0122354D+00 -0.0003908 0.0151148 -0.4229578 D 2.0937038D+00 0.0003449 -0.0001005 -0.1431092 D 1.4960356D+00 -0.0001700 0.0005832 -0.2928238 D 8.0532791D-01 0.0000235 -0.0000692 -0.1147755 D 3.6206364D-01 -0.0000052 0.0000023 -0.0121159 F 4F 5F BASIS/ORB.ENERGY -16.6073680 -0.3373019 F 2.1278859D+03 -0.0002028 -0.0000642 F 7.2185999D+02 -0.0017964 -0.0005730 F 3.0720342D+02 -0.0103258 -0.0032896 F 1.4707671D+02 -0.0409836 -0.0131319 F 7.4941263D+01 -0.1168445 -0.0374808 F 3.9658517D+01 -0.2414836 -0.0765484 F 2.1136975D+01 -0.3480268 -0.1011175 F 1.1164745D+01 -0.3306187 -0.0647980 F 5.6985600D+00 -0.1662148 0.1152156 F 2.6798856D+00 -0.0281479 0.3479786 F 1.1937583D+00 0.0000533 0.4206180 F 4.8925043D-01 -0.0003400 0.3081926 F 1.7438974D-01 0.0000678 0.1269109