Cm RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0096/96 AND INCREMENT 0.0132 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.3040000E+03 1S 1.000 -2.3040000E+03 2S 1.000 -5.7600000E+02 2S 1.000 -5.7600000E+02 2P* 1.000 -5.7600000E+02 2P* 1.000 -5.7600000E+02 2P 2.000 -5.7600000E+02 2P 2.000 -5.7600000E+02 3S 1.000 -2.5600000E+02 3S 1.000 -2.5600000E+02 3P* 1.000 -2.5600000E+02 3P* 1.000 -2.5600000E+02 3P 2.000 -2.5600000E+02 3P 2.000 -2.5600000E+02 3D* 2.000 -2.5600000E+02 3D* 2.000 -2.5600000E+02 3D 3.000 -2.5600000E+02 3D 3.000 -2.5600000E+02 4S 1.000 -1.4400000E+02 4S 1.000 -1.4400000E+02 4P* 1.000 -1.4400000E+02 4P* 1.000 -1.4400000E+02 4P 2.000 -1.4400000E+02 4P 2.000 -1.4400000E+02 4D* 2.000 -1.4400000E+02 4D* 2.000 -1.4400000E+02 4D 3.000 -1.4400000E+02 4D 3.000 -1.4400000E+02 5S 1.000 -9.2160000E+01 5S 1.000 -9.2160000E+01 5P* 1.000 -9.2160000E+01 5P* 1.000 -9.2160000E+01 5P 2.000 -9.2160000E+01 5P 2.000 -9.2160000E+01 4F* 3.000 -1.4400000E+02 4F* 3.000 -1.4400000E+02 4F 4.000 -1.4400000E+02 4F 4.000 -1.4400000E+02 5D* 2.000 -9.2160000E+01 5D* 2.000 -9.2160000E+01 5D 3.000 -9.2160000E+01 5D 3.000 -9.2160000E+01 6S 1.000 -6.4000000E+01 6S 1.000 -6.4000000E+01 6P* 1.000 -6.4000000E+01 6P* 1.000 -6.4000000E+01 6P 2.000 -6.4000000E+01 6P 2.000 -6.4000000E+01 5F* 3.000 -9.2160000E+01 N 5F* 0.000 -9.2160000E+01 N 5F 4.000 -9.2160000E+01 N 5F 0.000 -9.2160000E+01 N 6D* 1.000 -6.4000000E+01 N 6D* 0.000 -6.4000000E+01 N 7S 1.000 -4.7020408E+01 N 7S 1.000 -4.7020408E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 11 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 907 RADIAL MESH POINTS REACH UP TO 15.8616562722855 A.U. Cm RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 8.77E-01 3.121339E+00 -6.039801E-01 -3.218151E-01 1.06E+00 -1.00E+00 0.000000E+00 1.006923E+00 1S -9508.70382 -9508.70382 2S -1824.06930 -1824.06930 2P* -1768.88731 -1768.88731 2P -1414.14464 -1414.14464 3S -473.10724 -473.10724 3P* -446.50097 -446.50097 3P -363.31911 -363.31911 3D* -320.24219 -320.24219 3D -303.53169 -303.53169 4S -127.17829 -127.17829 4P* -114.69630 -114.69630 4P -91.99910 -91.99910 4D* -71.86768 -71.86768 4D -67.64751 -67.64751 5S -29.89885 -29.89885 5P* -24.74277 -24.74277 5P -18.98161 -18.98161 4F* -40.89819 -40.89819 4F -39.72467 -39.72467 5D* -11.28334 -11.28334 5D -10.40057 -10.40057 6S -5.27122 -5.27122 6P* -3.65393 -3.65393 6P -2.61172 -2.61172 5F* -1.87704 -1.87704 5F -1.74440 -1.74440 6D* -0.76921 -0.76921 7S -0.74899 -0.74899 2 350 2 4.37E-01 3.515605E+00 -4.109534E-01 -2.860245E-01 6.13E-01 1.42E-01 6.278973E-01 4.857051E-01 1S -9486.91102 -9486.91099 2S -1810.65732 -1810.65540 2P* -1753.11720 -1753.11606 2P -1400.38197 -1400.37991 3S -465.49794 -465.47527 3P* -438.29139 -438.27134 3P -355.89587 -355.87116 3D* -312.40234 -312.38404 3D -295.95555 -295.93593 4S -122.82222 -122.80797 4P* -110.19551 -110.18041 4P -88.01161 -87.99910 4D* -67.82196 -67.80717 4D -63.74900 -63.73437 5S -27.96140 -27.88579 5P* -22.83776 -22.75780 5P -17.32823 -17.23218 4F* -36.98157 -36.95945 4F -35.87096 -35.84882 5D* -9.78220 -9.67976 5D -8.96010 -8.85537 6S -4.47392 -4.38869 6P* -2.94175 -2.86621 6P -2.03020 -1.96932 5F* -0.87440 -0.77859 5F -0.76972 -0.67539 6D* -0.42026 -0.38936 7S -0.53368 -0.51712 3 350 3 1.45E-01 3.657798E+00 -3.131520E-01 -2.736061E-01 4.94E-01 4.87E-02 5.487849E-01 5.000494E-01 1S -9462.19937 -9462.19947 2S -1799.45682 -1799.45420 2P* -1738.21807 -1738.21663 2P -1388.57590 -1388.57301 3S -461.06433 -461.02730 3P* -433.10834 -433.07556 3P -351.50688 -351.46638 3D* -307.97530 -307.94542 3D -291.79143 -291.75937 4S -120.75938 -120.73559 4P* -107.95787 -107.93279 4P -86.14477 -86.12429 4D* -65.99280 -65.96859 4D -62.02653 -62.00266 5S -27.33396 -27.20934 5P* -22.19930 -22.06630 5P -16.80932 -16.64692 4F* -35.38524 -35.34890 4F -34.31057 -34.27419 5D* -9.33628 -9.16024 5D -8.53873 -8.35797 6S -4.21805 -4.05745 6P* -2.70212 -2.55669 6P -1.82546 -1.70222 5F* -0.60930 -0.43738 5F -0.51155 -0.34198 6D* -0.27585 -0.20139 7S -0.41181 -0.35978 4 350 4 3.97E-02 2.099636E+00 -1.112356E+00 -1.069928E+00 3.72E-01 -2.54E-02 1.656637E-01 1.910545E-01 1S -9454.71177 -9454.71194 2S -1795.69693 -1795.69397 2P* -1733.32712 -1733.32554 2P -1384.62794 -1384.62464 3S -459.85945 -459.81472 3P* -431.66403 -431.62443 3P -350.32863 -350.27959 3D* -306.71718 -306.68107 3D -290.63477 -290.59600 4S -120.33312 -120.30386 4P* -107.47913 -107.44837 4P -85.78269 -85.75799 4D* -65.63336 -65.60413 4D -61.70310 -61.67442 5S -27.35598 -27.20685 5P* -22.21352 -22.05355 5P -16.84056 -16.64290 4F* -35.13396 -35.09005 4F -34.07039 -34.02647 5D* -9.36976 -9.15321 5D -8.57315 -8.35001 6S -4.20632 -3.99384 6P* -2.68008 -2.48407 6P -1.79403 -1.62332 5F* -0.62857 -0.40615 5F -0.52788 -0.30754 6D* -0.22782 -0.12644 7S -0.36150 -0.29572 5 350 5 2.33E-02 3.515605E+00 -2.990020E-01 -3.061303E-01 3.21E-01 4.66E-02 5.603309E-01 5.137218E-01 1S -9454.02124 -9454.02146 2S -1794.75914 -1794.75585 2P* -1732.34848 -1732.34677 2P -1383.66232 -1383.65862 3S -459.42472 -459.36973 3P* -431.18358 -431.13507 3P -349.91678 -349.85613 3D* -306.19019 -306.14597 3D -290.13593 -290.08834 4S -120.10167 -120.06344 4P* -107.24147 -107.20145 4P -85.58405 -85.55253 4D* -65.42147 -65.38438 4D -61.50360 -61.46752 5S -27.36434 -27.19228 5P* -22.22168 -22.03708 5P -16.84968 -16.62116 4F* -34.96125 -34.90632 4F -33.90255 -33.84771 5D* -9.37337 -9.12137 5D -8.57475 -8.31446 6S -4.17493 -3.90444 6P* -2.64244 -2.39111 6P -1.74969 -1.53308 5F* -0.61467 -0.34510 5F -0.51210 -0.24464 6D* -0.19038 -0.08583 7S -0.33953 -0.27911 6 350 6 1.21E-02 3.039913E+00 -4.122800E-01 -4.173340E-01 1.07E-01 -6.78E-03 5.438443E-01 5.506204E-01 1S -9454.16036 -9454.16059 2S -1794.73612 -1794.73285 2P* -1732.36274 -1732.36105 2P -1383.63995 -1383.63622 3S -459.35566 -459.29660 3P* -431.11138 -431.05935 3P -349.85439 -349.78920 3D* -306.10480 -306.05746 3D -290.05144 -290.00046 4S -120.07286 -120.03249 4P* -107.21295 -107.17064 4P -85.56359 -85.53063 4D* -65.39835 -65.35932 4D -61.48217 -61.44426 5S -27.38475 -27.19428 5P* -22.24221 -22.03692 5P -16.86921 -16.61192 4F* -34.93782 -34.87928 4F -33.88032 -33.82187 5D* -9.38913 -9.10404 5D -8.58914 -8.29428 6S -4.17572 -3.88607 6P* -2.64533 -2.38296 6P -1.75660 -1.53825 5F* -0.62201 -0.32564 5F -0.51915 -0.22608 6D* -0.19959 -0.09500 7S -0.34628 -0.28373 7 350 7 2.01E-03 3.469446E+00 -3.125442E-01 -3.131731E-01 7.43E-02 3.45E-03 1.357052E-01 1.322536E-01 1S -9454.28448 -9454.28467 2S -1794.76190 -1794.75869 2P* -1732.41125 -1732.40958 2P -1383.66837 -1383.66469 3S -459.35038 -459.29046 3P* -431.10921 -431.05646 3P -349.85110 -349.78498 3D* -306.09696 -306.04902 3D -290.04300 -289.99137 4S -120.07504 -120.03456 4P* -107.21613 -107.17370 4P -85.56746 -85.53453 4D* -65.40162 -65.36256 4D -61.48562 -61.44771 5S -27.39799 -27.20443 5P* -22.25570 -22.04687 5P -16.88229 -16.62005 4F* -34.93976 -34.88084 4F -33.88252 -33.82370 5D* -9.40062 -9.11033 5D -8.60006 -8.29993 6S -4.17800 -3.88962 6P* -2.64799 -2.38802 6P -1.76040 -1.54542 5F* -0.62823 -0.32985 5F -0.52513 -0.23035 6D* -0.20447 -0.10206 7S -0.35051 -0.28957 8 350 8 1.43E-03 3.469446E+00 -3.130526E-01 -3.135002E-01 1.26E-02 1.14E-03 5.502023E-01 5.490583E-01 1S -9454.27458 -9454.27478 2S -1794.76550 -1794.76236 2P* -1732.41351 -1732.41190 2P -1383.67121 -1383.66759 3S -459.34041 -459.27963 3P* -431.09834 -431.04487 3P -349.84200 -349.77496 3D* -306.08782 -306.03928 3D -290.03360 -289.98130 4S -120.07084 -120.03023 4P* -107.21195 -107.16936 4P -85.56312 -85.53012 4D* -65.39791 -65.35874 4D -61.48173 -61.44373 5S -27.39336 -27.19943 5P* -22.25119 -22.04192 5P -16.87817 -16.61532 4F* -34.93535 -34.87604 4F -33.87817 -33.81898 5D* -9.39703 -9.10601 5D -8.59659 -8.29570 6S -4.17542 -3.88722 6P* -2.64544 -2.38593 6P -1.75802 -1.54378 5F* -0.62542 -0.32680 5F -0.52240 -0.22744 6D* -0.20368 -0.10192 7S -0.35066 -0.28993 9 350 9 6.04E-04 3.755775E+00 -2.861545E-01 -2.863273E-01 6.38E-03 3.85E-04 1.326842E-01 1.322991E-01 1S -9454.27961 -9454.27981 2S -1794.77514 -1794.77217 2P* -1732.42330 -1732.42184 2P -1383.68076 -1383.67730 3S -459.34520 -459.28468 3P* -431.10290 -431.04964 3P -349.84633 -349.77955 3D* -306.09241 -306.04407 3D -290.03798 -289.98589 4S -120.07304 -120.03245 4P* -107.21398 -107.17141 4P -85.56518 -85.53220 4D* -65.39984 -65.36070 4D -61.48362 -61.44564 5S -27.39485 -27.20084 5P* -22.25265 -22.04330 5P -16.87978 -16.61678 4F* -34.93706 -34.87782 4F -33.87985 -33.82073 5D* -9.39862 -9.10743 5D -8.59818 -8.29711 6S -4.17665 -3.88840 6P* -2.64655 -2.38703 6P -1.75900 -1.54476 5F* -0.62678 -0.32803 5F -0.52374 -0.22865 6D* -0.20430 -0.10257 7S -0.35116 -0.29051 10 350 10 1.66E-04 3.805743E+00 -2.786716E-01 -2.787178E-01 9.91E-04 -1.82E-04 5.321114E-01 5.322937E-01 1S -9454.27988 -9454.28008 2S -1794.77537 -1794.77233 2P* -1732.42320 -1732.42167 2P -1383.68091 -1383.67738 3S -459.34531 -459.28487 3P* -431.10314 -431.04995 3P -349.84636 -349.77966 3D* -306.09283 -306.04456 3D -290.03836 -289.98634 4S -120.07295 -120.03236 4P* -107.21390 -107.17133 4P -85.56509 -85.53211 4D* -65.39978 -65.36063 4D -61.48355 -61.44557 5S -27.39485 -27.20072 5P* -22.25269 -22.04320 5P -16.87996 -16.61674 4F* -34.93689 -34.87769 4F -33.87969 -33.82059 5D* -9.39885 -9.10743 5D -8.59844 -8.29713 6S -4.17686 -3.88868 6P* -2.64675 -2.38733 6P -1.75919 -1.54506 5F* -0.62705 -0.32820 5F -0.52400 -0.22883 6D* -0.20444 -0.10267 7S -0.35125 -0.29052 11 350 11 1.25E-04 3.609773E+00 -2.892001E-01 -2.891640E-01 1.34E-04 -7.79E-05 5.365711E-01 5.366489E-01 1S -9454.28025 -9454.28045 2S -1794.77622 -1794.77314 2P* -1732.42377 -1732.42221 2P -1383.68167 -1383.67810 3S -459.34522 -459.28488 3P* -431.10316 -431.05006 3P -349.84616 -349.77956 3D* -306.09307 -306.04486 3D -290.03852 -289.98658 4S -120.07267 -120.03206 4P* -107.21361 -107.17104 4P -85.56479 -85.53180 4D* -65.39949 -65.36034 4D -61.48327 -61.44528 5S -27.39464 -27.20040 5P* -22.25252 -22.04289 5P -16.87994 -16.61651 4F* -34.93645 -34.87728 4F -33.87924 -33.82018 5D* -9.39888 -9.10724 5D -8.59849 -8.29696 6S -4.17684 -3.88874 6P* -2.64673 -2.38740 6P -1.75918 -1.54515 5F* -0.62710 -0.32816 5F -0.52405 -0.22880 6D* -0.20445 -0.10268 7S -0.35126 -0.29049 12 350 12 1.98E-05 3.706463E+00 -2.743703E-01 -2.743648E-01 4.92E-05 -2.90E-05 5.121261E-01 5.121552E-01 1S -9454.28049 -9454.28068 2S -1794.77646 -1794.77337 2P* -1732.42399 -1732.42243 2P -1383.68190 -1383.67834 3S -459.34546 -459.28514 3P* -431.10341 -431.05033 3P -349.84638 -349.77980 3D* -306.09332 -306.04513 3D -290.03878 -289.98685 4S -120.07282 -120.03222 4P* -107.21376 -107.17119 4P -85.56494 -85.53195 4D* -65.39964 -65.36049 4D -61.48341 -61.44543 5S -27.39470 -27.20040 5P* -22.25259 -22.04289 5P -16.88001 -16.61648 4F* -34.93659 -34.87743 4F -33.87938 -33.82032 5D* -9.39895 -9.10721 5D -8.59856 -8.29692 6S -4.17682 -3.88877 6P* -2.64671 -2.38744 6P -1.75916 -1.54519 5F* -0.62712 -0.32815 5F -0.52407 -0.22879 6D* -0.20445 -0.10269 7S -0.35125 -0.29048 13 350 13 7.09E-06 2.960611E+00 -4.827752E-01 -4.827786E-01 1.90E-04 9.59E-06 9.048721E-01 9.048625E-01 1S -9454.28036 -9454.28055 2S -1794.77633 -1794.77324 2P* -1732.42386 -1732.42230 2P -1383.68177 -1383.67821 3S -459.34535 -459.28503 3P* -431.10330 -431.05021 3P -349.84628 -349.77969 3D* -306.09321 -306.04502 3D -290.03866 -289.98674 4S -120.07274 -120.03214 4P* -107.21369 -107.17112 4P -85.56486 -85.53188 4D* -65.39956 -65.36042 4D -61.48334 -61.44536 5S -27.39464 -27.20033 5P* -22.25253 -22.04282 5P -16.87996 -16.61641 4F* -34.93652 -34.87735 4F -33.87931 -33.82025 5D* -9.39890 -9.10714 5D -8.59851 -8.29685 6S -4.17678 -3.88874 6P* -2.64668 -2.38742 6P -1.75913 -1.54518 5F* -0.62708 -0.32810 5F -0.52404 -0.22874 6D* -0.20444 -0.10268 7S -0.35125 -0.29047 14 350 14 3.97E-06 2.960611E+00 -4.435345E-01 -4.435327E-01 6.53E-05 -3.20E-06 5.001345E-01 5.001377E-01 1S -9454.28036 -9454.28055 2S -1794.77633 -1794.77324 2P* -1732.42386 -1732.42230 2P -1383.68177 -1383.67821 3S -459.34535 -459.28503 3P* -431.10330 -431.05021 3P -349.84628 -349.77969 3D* -306.09321 -306.04502 3D -290.03866 -289.98674 4S -120.07275 -120.03216 4P* -107.21370 -107.17113 4P -85.56488 -85.53189 4D* -65.39957 -65.36043 4D -61.48335 -61.44537 5S -27.39465 -27.20034 5P* -22.25253 -22.04283 5P -16.87997 -16.61642 4F* -34.93653 -34.87736 4F -33.87932 -33.82026 5D* -9.39891 -9.10715 5D -8.59852 -8.29687 6S -4.17679 -3.88875 6P* -2.64668 -2.38743 6P -1.75914 -1.54519 5F* -0.62709 -0.32812 5F -0.52405 -0.22876 6D* -0.20445 -0.10268 7S -0.35125 -0.29047 15 350 15 2.90E-06 2.960611E+00 -4.435338E-01 -4.435325E-01 1.53E-05 6.81E-07 1.818939E-01 1.818933E-01 1S -9454.28036 -9454.28055 2S -1794.77633 -1794.77324 2P* -1732.42385 -1732.42230 2P -1383.68175 -1383.67819 3S -459.34534 -459.28502 3P* -431.10329 -431.05020 3P -349.84627 -349.77969 3D* -306.09320 -306.04500 3D -290.03865 -289.98673 4S -120.07275 -120.03216 4P* -107.21370 -107.17113 4P -85.56488 -85.53189 4D* -65.39957 -65.36043 4D -61.48335 -61.44537 5S -27.39465 -27.20034 5P* -22.25253 -22.04283 5P -16.87996 -16.61642 4F* -34.93653 -34.87736 4F -33.87932 -33.82026 5D* -9.39891 -9.10715 5D -8.59852 -8.29687 6S -4.17679 -3.88876 6P* -2.64668 -2.38744 6P -1.75914 -1.54519 5F* -0.62710 -0.32812 5F -0.52405 -0.22876 6D* -0.20445 -0.10268 7S -0.35125 -0.29047 16 350 16 6.93E-07 2.960611E+00 -4.827770E-01 -4.827773E-01 5.21E-06 8.19E-07 5.138609E-01 5.138601E-01 1S -9454.28036 -9454.28055 2S -1794.77631 -1794.77322 2P* -1732.42385 -1732.42228 2P -1383.68175 -1383.67819 3S -459.34534 -459.28502 3P* -431.10329 -431.05020 3P -349.84627 -349.77968 3D* -306.09319 -306.04500 3D -290.03865 -289.98672 4S -120.07276 -120.03216 4P* -107.21370 -107.17113 4P -85.56488 -85.53189 4D* -65.39957 -65.36043 4D -61.48335 -61.44537 5S -27.39464 -27.20033 5P* -22.25253 -22.04283 5P -16.87996 -16.61641 4F* -34.93653 -34.87736 4F -33.87932 -33.82026 5D* -9.39891 -9.10715 5D -8.59852 -8.29687 6S -4.17679 -3.88876 6P* -2.64668 -2.38744 6P -1.75914 -1.54519 5F* -0.62709 -0.32812 5F -0.52405 -0.22876 6D* -0.20444 -0.10268 7S -0.35125 -0.29047 17 350 17 6.57E-07 2.364847E+00 -7.891571E-01 -7.891566E-01 8.37E-06 -4.92E-07 4.797424E-01 4.797429E-01 1S -9454.28036 -9454.28055 2S -1794.77631 -1794.77322 2P* -1732.42385 -1732.42228 2P -1383.68175 -1383.67819 3S -459.34534 -459.28502 3P* -431.10329 -431.05020 3P -349.84627 -349.77968 3D* -306.09319 -306.04500 3D -290.03865 -289.98672 4S -120.07276 -120.03216 4P* -107.21370 -107.17113 4P -85.56488 -85.53190 4D* -65.39958 -65.36044 4D -61.48335 -61.44537 5S -27.39464 -27.20034 5P* -22.25253 -22.04283 5P -16.87996 -16.61642 4F* -34.93653 -34.87737 4F -33.87932 -33.82026 5D* -9.39891 -9.10715 5D -8.59852 -8.29687 6S -4.17679 -3.88876 6P* -2.64668 -2.38744 6P -1.75914 -1.54519 5F* -0.62710 -0.32812 5F -0.52405 -0.22877 6D* -0.20444 -0.10268 7S -0.35125 -0.29047 18 350 18 2.61E-07 3.907682E+00 -2.642904E-01 -2.642905E-01 3.98E-06 2.54E-07 5.063062E-01 5.063059E-01 1S -9454.28036 -9454.28055 2S -1794.77631 -1794.77322 2P* -1732.42385 -1732.42228 2P -1383.68175 -1383.67819 3S -459.34534 -459.28501 3P* -431.10328 -431.05020 3P -349.84626 -349.77968 3D* -306.09319 -306.04500 3D -290.03865 -289.98672 4S -120.07276 -120.03216 4P* -107.21370 -107.17113 4P -85.56488 -85.53190 4D* -65.39958 -65.36044 4D -61.48335 -61.44537 5S -27.39464 -27.20033 5P* -22.25253 -22.04283 5P -16.87996 -16.61642 4F* -34.93653 -34.87736 4F -33.87932 -33.82026 5D* -9.39891 -9.10715 5D -8.59852 -8.29687 6S -4.17679 -3.88876 6P* -2.64668 -2.38744 6P -1.75914 -1.54519 5F* -0.62709 -0.32812 5F -0.52405 -0.22877 6D* -0.20444 -0.10268 7S -0.35125 -0.29047 19 350 19 1.71E-07 3.907682E+00 -2.642904E-01 -2.642905E-01 2.16E-07 1.48E-08 4.592672E-01 4.592672E-01 1S -9454.28036 -9454.28055 2S -1794.77631 -1794.77322 2P* -1732.42385 -1732.42228 2P -1383.68175 -1383.67819 3S -459.34534 -459.28501 3P* -431.10328 -431.05020 3P -349.84626 -349.77968 3D* -306.09319 -306.04500 3D -290.03865 -289.98672 4S -120.07276 -120.03216 4P* -107.21370 -107.17113 4P -85.56488 -85.53190 4D* -65.39958 -65.36044 4D -61.48335 -61.44537 5S -27.39464 -27.20033 5P* -22.25253 -22.04283 5P -16.87996 -16.61642 4F* -34.93653 -34.87736 4F -33.87932 -33.82026 5D* -9.39891 -9.10715 5D -8.59852 -8.29687 6S -4.17679 -3.88876 6P* -2.64668 -2.38744 6P -1.75914 -1.54519 5F* -0.62709 -0.32812 5F -0.52405 -0.22877 6D* -0.20444 -0.10268 7S -0.35125 -0.29047 Cm RHFS FOR SPIN 1 R-MT= 3.00000 R*V= -2.80754 V= -0.93585 FOR SPIN 2 R-MT= 3.00000 R*V= -2.58041 V= -0.86014 Cm RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -9.4542804E+03 1.5496191E-07 2.3095749E-04 1.2778786E-02 1.3336026E+02 1S 1.000 -9.4542806E+03 1.5496190E-07 2.3095749E-04 1.2778786E-02 1.3336026E+02 2S 1.000 -1.7947763E+03 2.0575408E-05 3.3799333E-03 5.2818526E-02 3.4011475E+01 2S 1.000 -1.7947732E+03 2.0574891E-05 3.3799028E-03 5.2818322E-02 3.4011595E+01 2P* 1.000 -1.7324238E+03 1.1631075E-05 2.3080815E-03 4.2529504E-02 3.3857826E+01 2P* 1.000 -1.7324223E+03 1.1630795E-05 2.3080627E-03 4.2529365E-02 3.3857898E+01 2P 2.000 -1.3836818E+03 2.3687338E-05 3.4690536E-03 5.3334561E-02 2.3944101E+01 4.1294273E+04 2P 2.000 -1.3836782E+03 2.3686283E-05 3.4689987E-03 5.3334212E-02 2.3944206E+01 4.1294627E+04 3S 1.000 -4.5934534E+02 7.3125517E-04 2.1912354E-02 1.3783474E-01 1.2295103E+01 3S 1.000 -4.5928501E+02 7.3113516E-04 2.1910288E-02 1.3782774E-01 1.2296066E+01 3P* 1.000 -4.3110328E+02 6.1603658E-04 1.9608934E-02 1.2920134E-01 1.2174275E+01 3P* 1.000 -4.3105020E+02 6.1590779E-04 1.9606657E-02 1.2919338E-01 1.2175261E+01 3P 2.000 -3.4984626E+02 1.0328974E-03 2.5683294E-02 1.4857562E-01 9.5455732E+00 1.0434703E+04 3P 2.000 -3.4977968E+02 1.0327635E-03 2.5680963E-02 1.4856785E-01 9.5462616E+00 1.0436449E+04 3D* 2.000 -3.0609319E+02 6.4627053E-04 1.9163100E-02 1.2777720E-01 9.4498697E+00 1.8651663E+03 3D* 2.000 -3.0604500E+02 6.4608274E-04 1.9159921E-02 1.2776638E-01 9.4506343E+00 1.8655584E+03 3D 3.000 -2.9003865E+02 7.4710685E-04 2.0764476E-02 1.3341824E-01 8.9454514E+00 1.3983956E+03 3D 3.000 -2.8998672E+02 7.4690964E-04 2.0761201E-02 1.3340731E-01 8.9461684E+00 1.3986885E+03 4S 1.000 -1.2007276E+02 1.4524476E-02 1.0069957E-01 2.9841151E-01 5.2719964E+00 4S 1.000 -1.2003216E+02 1.4525527E-02 1.0071368E-01 2.9844014E-01 5.2707997E+00 4P* 1.000 -1.0721370E+02 1.4646397E-02 9.9962863E-02 2.9610252E-01 5.1531239E+00 4P* 1.000 -1.0717113E+02 1.4646706E-02 9.9976904E-02 2.9613275E-01 5.1518993E+00 4P 2.000 -8.5564877E+01 2.3293174E-02 1.2654786E-01 3.3375539E-01 4.2504466E+00 2.8197190E+03 4P 2.000 -8.5531895E+01 2.3271974E-02 1.2651968E-01 3.3373512E-01 4.2501710E+00 2.8189856E+03 4D* 2.000 -6.5399575E+01 2.3824723E-02 1.2452010E-01 3.2874227E-01 4.0749177E+00 4.7746982E+02 4D* 2.000 -6.5360435E+01 2.3789679E-02 1.2447444E-01 3.2870842E-01 4.0746356E+00 4.7730300E+02 4D 3.000 -6.1483349E+01 2.6999384E-02 1.3277304E-01 3.3976457E-01 3.8972393E+00 3.4777765E+02 4D 3.000 -6.1445374E+01 2.6946605E-02 1.3269806E-01 3.3969890E-01 3.8972894E+00 3.4771094E+02 5S 1.000 -2.7394641E+01 2.4895659E-01 4.2186600E-01 6.1417904E-01 2.3657180E+00 5S 1.000 -2.7200335E+01 2.4634201E-01 4.1968364E-01 6.1256116E-01 2.3744898E+00 5P* 1.000 -2.2252528E+01 2.9353709E-01 4.5418811E-01 6.3587305E-01 2.2507190E+00 5P* 1.000 -2.2042827E+01 2.9003307E-01 4.5147850E-01 6.3392998E-01 2.2602395E+00 5P 2.000 -1.6879963E+01 4.7131504E-01 5.7512120E-01 7.1582030E-01 1.9111545E+00 6.9653621E+02 5P 2.000 -1.6616415E+01 4.6614280E-01 5.7172834E-01 7.1359385E-01 1.9193527E+00 7.0375138E+02 4F* 3.000 -3.4936531E+01 2.6742306E-02 1.2330004E-01 3.2509495E-01 3.6466019E+00 8.8181336E+01 4F* 3.000 -3.4877365E+01 2.6635376E-02 1.2317094E-01 3.2498743E-01 3.6468640E+00 8.8174103E+01 4F 4.000 -3.3879321E+01 2.8392597E-02 1.2723323E-01 3.3043620E-01 3.5799179E+00 8.2045872E+01 4F 4.000 -3.3820262E+01 2.8267689E-02 1.2708043E-01 3.3030574E-01 3.5803179E+00 8.2044484E+01 5D* 2.000 -9.3989080E+00 7.5729740E-01 7.1004637E-01 7.9083817E-01 1.6918118E+00 9.9494629E+01 5D* 2.000 -9.1071514E+00 7.5040830E-01 7.0580913E-01 7.8818551E-01 1.7000027E+00 1.0074510E+02 5D 3.000 -8.5985193E+00 8.7042845E-01 7.6042120E-01 8.1840590E-01 1.6231994E+00 7.1300064E+01 5D 3.000 -8.2968719E+00 8.6467042E-01 7.5658815E-01 8.1599268E-01 1.6303919E+00 7.2139007E+01 6S 1.000 -4.1767924E+00 5.8397999E+00 2.0157769E+00 1.3430846E+00 1.0008138E+00 6S 1.000 -3.8887598E+00 6.0985847E+00 2.0532503E+00 1.3548646E+00 9.9021541E-01 6P* 1.000 -2.6466832E+00 9.4474055E+00 2.5166895E+00 1.4955846E+00 8.8815048E-01 6P* 1.000 -2.3874409E+00 1.0168387E+01 2.5961119E+00 1.5176123E+00 8.7317307E-01 6P 2.000 -1.7591385E+00 1.8143187E+01 3.4524177E+00 1.7490817E+00 7.3999767E-01 1.0815288E+02 6P 2.000 -1.5451890E+00 2.0232424E+01 3.6160286E+00 1.7875645E+00 7.2236708E-01 1.0150306E+02 5F* 3.000 -6.2709483E-01 7.0440001E+00 1.7818742E+00 1.2049140E+00 1.1090041E+00 9.0779472E+00 5F* 0.000 -3.2812131E-01 1.0185197E+01 1.9827154E+00 1.2529459E+00 1.0860149E+00 8.7994202E+00 5F 4.000 -5.2404742E-01 8.3764696E+00 1.9101014E+00 1.2433788E+00 1.0774204E+00 8.1871658E+00 5F 0.000 -2.2876515E-01 1.3666438E+01 2.1967516E+00 1.3081440E+00 1.0482782E+00 7.8447019E+00 6D* 1.000 -2.0444448E-01 2.1425974E+02 1.0286788E+01 2.9213446E+00 4.4760355E-01 6.0962558E+00 6D* 0.000 -1.0268173E-01 4.7589447E+02 1.4490986E+01 3.4085143E+00 3.9197244E-01 4.3876009E+00 7S 1.000 -3.5124966E-01 3.9202780E+02 1.5840286E+01 3.7413790E+00 3.3558124E-01 7S 1.000 -2.9046901E-01 5.1022648E+02 1.7892047E+01 3.9681754E+00 3.1529400E-01 TOTAL CHARGE FOR SPIN 1 : 52.0000013464803 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 50.7224453568301 TOTAL CHARGE FOR SPIN 2 : 44.0000013464808 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 43.1484155581149 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 78.000003 TOTAL CORE-CHARGE INSIDE SPHERE: 77.999967 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000036 TOTAL ENERGY (RYD): -62729.688324 SUM OF EI:-3.9827408E+04 NUC:-1.6389402E+05 COUL:-1.1744265E+05 V-XC SPIN 1:-6.9175620E+02 E-XC SPIN 1:-5.2696707E+02 V-XC SPIN 2:-6.6571674E+02 E-XC SPIN 2:-5.0710166E+02 Cm RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6P* 2P* 0.0000000 6P* 3P* 0.0000000 6P* 4P* 0.0000000 6P* 5P* 0.0000000 6P* 2P* 0.0000000 6P* 3P* 0.0000000 6P* 4P* 0.0000000 6P* 5P* 0.0000000 6P 2P 0.0000000 6P 3P 0.0000000 6P 4P 0.0000000 6P 5P 0.0000000 6P 2P 0.0000000 6P 3P 0.0000000 6P 4P 0.0000000 6P 5P 0.0000000 5F* 4F* 0.0000000 5F* 4F* 0.0000000 5F 4F 0.0000000 5F 4F 0.0000000 6D* 3D* 0.0000000 6D* 4D* 0.0000000 6D* 5D* 0.0000000 6D* 3D* 0.0000000 6D* 4D* 0.0000000 6D* 5D* 0.0000000 7S 1S 0.0000000 7S 2S 0.0000000 7S 3S 0.0000000 7S 4S 0.0000000 7S 5S 0.0000000 7S 6S 0.0000000 7S 1S 0.0000000 7S 2S 0.0000000 7S 3S 0.0000000 7S 4S 0.0000000 7S 5S 0.0000000 7S 6S 0.0000000 N RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0007/ 7 AND INCREMENT 0.0125 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.2250000E+01 1S 1.000 -1.2250000E+01 2S 1.000 -3.0625000E+00 N 2S 1.000 -3.0625000E+00 N 2P* 1.000 -3.0625000E+00 N 2P* 0.000 -3.0625000E+00 N 2P 2.000 -3.0625000E+00 N 2P 0.000 -3.0625000E+00 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 11 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 957 RADIAL MESH POINTS REACH UP TO 15.9762372238781 A.U. N RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 9.03E-01 1.495389E+00 -1.280139E+00 -6.726007E-01 7.71E-01 -1.00E+00 0.000000E+00 1.013994E+00 1S -28.05160 -28.05160 2S -2.21251 -2.21251 2P* -1.40408 -1.40408 2P -1.40248 -1.40248 2 350 2 5.96E-01 1.533346E+00 -1.051534E+00 -6.590410E-01 2.82E-01 -3.63E-02 2.267391E-01 2.630469E-01 1S -28.01421 -27.97309 2S -1.93311 -1.82739 2P* -1.11220 -1.00780 2P -1.11067 -1.00634 3 350 3 5.85E-02 1.572266E+00 -6.801726E-01 -6.425708E-01 6.50E-01 -6.42E-02 1.552053E-01 2.193664E-01 1S -28.20658 -28.09820 2S -1.50545 -1.17942 2P* -0.66457 -0.35388 2P -0.66306 -0.35259 4 350 4 2.35E-02 1.612174E+00 -6.087266E-01 -6.233453E-01 2.45E-01 3.06E-02 7.055514E-01 6.749047E-01 1S -28.12585 -27.99953 2S -1.43000 -1.08566 2P* -0.58915 -0.26729 2P -0.58770 -0.26612 5 350 5 3.27E-03 2.905569E+00 -1.814480E-01 -1.847177E-01 7.87E-02 -7.82E-03 6.783690E-01 6.861862E-01 1S -28.17051 -28.04710 2S -1.44983 -1.10942 2P* -0.60797 -0.28827 2P -0.60651 -0.28706 6 350 6 1.35E-03 2.905569E+00 -1.829505E-01 -1.842972E-01 8.41E-03 -7.38E-04 6.717499E-01 6.724881E-01 1S -28.18108 -28.05789 2S -1.45281 -1.11220 2P* -0.61072 -0.29069 2P -0.60925 -0.28947 7 350 7 3.35E-04 2.377628E+00 -3.197860E-01 -3.194511E-01 7.60E-04 -1.70E-04 7.171187E-01 7.172886E-01 1S -28.18576 -28.06238 2S -1.45339 -1.11236 2P* -0.61118 -0.29079 2P -0.60971 -0.28957 8 350 8 2.94E-04 1.873818E+00 -5.404663E-01 -5.403073E-01 5.43E-04 1.30E-04 6.901720E-01 6.900416E-01 1S -28.18724 -28.06367 2S -1.45350 -1.11220 2P* -0.61125 -0.29063 2P -0.60978 -0.28942 9 350 9 1.35E-04 1.369788E+00 -8.955805E-01 -8.954596E-01 1.71E-03 2.63E-04 6.900416E-01 6.897784E-01 1S -28.18725 -28.06349 2S -1.45341 -1.11162 2P* -0.61116 -0.29013 2P -0.60969 -0.28892 10 350 10 4.24E-05 1.970150E+00 -3.686078E-01 -3.686502E-01 7.95E-05 3.09E-05 6.025440E-01 6.025131E-01 1S -28.18732 -28.06343 2S -1.45340 -1.11161 2P* -0.61115 -0.29011 2P -0.60968 -0.28890 11 350 11 8.56E-06 1.592095E+00 -6.360437E-01 -6.360492E-01 2.47E-05 1.54E-05 6.601840E-01 6.601685E-01 1S -28.18730 -28.06339 2S -1.45339 -1.11161 2P* -0.61113 -0.29011 2P -0.60966 -0.28890 12 350 12 2.95E-06 1.422271E+00 -8.227521E-01 -8.227497E-01 2.70E-05 -2.69E-06 7.566988E-01 7.567015E-01 1S -28.18731 -28.06340 2S -1.45340 -1.11162 2P* -0.61114 -0.29012 2P -0.60967 -0.28891 13 350 13 1.46E-06 9.643848E-01 -2.138093E+00 -2.138096E+00 5.39E-06 4.81E-07 7.816452E-01 7.816448E-01 1S -28.18730 -28.06339 2S -1.45340 -1.11162 2P* -0.61114 -0.29012 2P -0.60967 -0.28891 14 350 14 9.19E-07 1.592095E+00 -6.360463E-01 -6.360469E-01 1.88E-07 1.07E-07 5.975697E-01 5.975696E-01 1S -28.18730 -28.06339 2S -1.45340 -1.11162 2P* -0.61114 -0.29012 2P -0.60967 -0.28891 N RHFS FOR SPIN 1 R-MT= 1.76000 R*V= -2.17321 V= -1.23478 FOR SPIN 2 R-MT= 1.76000 R*V= -1.75900 V= -0.99943 N RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.8187303E+01 1.3653078E-02 7.1944924E-02 2.3052758E-01 6.6221391E+00 1S 1.000 -2.8063389E+01 1.3341508E-02 7.1219097E-02 2.2948525E-01 6.6434980E+00 2S 1.000 -1.4533988E+00 8.4224038E+00 2.0691725E+00 1.3071893E+00 1.1141236E+00 2S 1.000 -1.1116181E+00 1.0774933E+01 2.2859041E+00 1.3665174E+00 1.0667678E+00 2P* 1.000 -6.1114050E-01 1.8286127E+01 2.6759623E+00 1.4294505E+00 9.6227549E-01 2P* 0.000 -2.9011984E-01 4.2268789E+01 3.7799505E+00 1.6611156E+00 8.6798860E-01 2P 2.000 -6.0967296E-01 1.8367351E+01 2.6818675E+00 1.4310469E+00 9.6102225E-01 3.2566561E+00 2P 0.000 -2.8891010E-01 4.2567719E+01 3.7922230E+00 1.6637340E+00 8.6657375E-01 2.6900353E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000052 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 3.99098506984093 TOTAL CHARGE FOR SPIN 2 : 2.00000000000051 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 1.77538079650334 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -108.922899 SUM OF EI:-6.0646195E+01 NUC:-2.5663188E+02 COUL:-1.5228635E+02 V-XC SPIN 1:-1.0798978E+01 E-XC SPIN 1:-8.3473678E+00 V-XC SPIN 2:-6.3044977E+00 E-XC SPIN 2:-4.8600468E+00 N RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000