Fe 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 0.0026/26 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.6900000E+02 1S 1.000 -1.6900000E+02 2S 1.000 -4.2250000E+01 2S 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 3S 1.000 -1.8777778E+01 3S 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3D* 2.000 -1.8777778E+01 N 3D* 2.000 -1.8777778E+01 N 3D 1.500 -1.8777778E+01 N 3D 1.500 -1.8777778E+01 N 4S 0.500 -1.0562500E+01 N 4S 0.500 -1.0562500E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 929 RADIAL MESH POINTS REACH UP TO 16.1066187794510 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.43E+00 1.838049E+00 -1.337152E+00 -5.499384E-01 9.50E-01 -1.00E+00 0.000000E+00 1.007601E+00 1S -505.22563 -505.22563 2S -60.12763 -60.12763 2P* -52.01018 -52.01018 2P -51.12983 -51.12983 3S -8.29702 -8.29702 3P* -5.91639 -5.91639 3P -5.80636 -5.80636 3D* -1.95785 -1.95785 3D -1.94576 -1.94576 4S -1.05997 -1.05997 2 350 2 7.73E-01 2.091544E+00 -8.503592E-01 -4.796153E-01 4.70E-01 9.49E-02 5.992019E-01 5.042578E-01 1S -507.40996 -507.40996 2S -59.41258 -59.41258 2P* -51.25419 -51.25419 2P -50.36145 -50.36145 3S -7.30545 -7.30545 3P* -4.93095 -4.93095 3P -4.82388 -4.82388 3D* -1.04200 -1.04200 3D -1.03158 -1.03158 4S -0.70424 -0.70424 3 350 3 1.14E-01 1.986200E+00 -6.865111E-01 -6.164586E-01 6.11E-01 9.30E-02 6.027445E-01 5.097840E-01 1S -513.31510 -513.31510 2S -59.62401 -59.62401 2P* -51.20061 -51.20061 2P -50.29082 -50.29082 3S -6.72172 -6.72172 3P* -4.29852 -4.29852 3P -4.18776 -4.18776 3D* -0.41162 -0.41162 3D -0.40138 -0.40138 4S -0.33747 -0.33747 4 350 4 9.69E-02 2.639155E+00 -3.437533E-01 -3.806512E-01 5.06E-01 -4.31E-02 1.411770E-01 1.842516E-01 1S -513.71381 -513.71381 2S -59.58532 -59.58532 2P* -51.26728 -51.26728 2P -50.35113 -50.35113 3S -6.47842 -6.47842 3P* -4.06887 -4.06887 3P -3.95766 -3.95766 3D* -0.20782 -0.20782 3D -0.19830 -0.19830 4S -0.28136 -0.28136 5 350 5 2.33E-02 1.401284E+00 -1.520180E+00 -1.485579E+00 5.22E-01 -2.68E-02 8.229973E-01 8.497873E-01 1S -514.17207 -514.17207 2S -59.85349 -59.85349 2P* -51.56707 -51.56707 2P -50.64859 -50.64859 3S -6.61400 -6.61400 3P* -4.20281 -4.20281 3P -4.09041 -4.09041 3D* -0.31207 -0.31207 3D -0.30185 -0.30185 4S -0.31054 -0.31054 6 350 6 3.08E-02 2.538820E+00 -3.848142E-01 -3.970535E-01 1.74E-01 1.67E-02 8.574307E-01 8.407184E-01 1S -513.98404 -513.98404 2S -59.76084 -59.76084 2P* -51.46946 -51.46946 2P -50.55147 -50.55147 3S -6.54086 -6.54086 3P* -4.13173 -4.13173 3P -4.02017 -4.02017 3D* -0.25918 -0.25918 3D -0.24937 -0.24937 4S -0.30365 -0.30365 7 350 7 8.38E-03 1.574074E+00 -1.143846E+00 -1.134344E+00 1.42E-01 -9.37E-03 8.330871E-01 8.424578E-01 1S -514.04051 -514.04051 2S -59.85319 -59.85319 2P* -51.56193 -51.56193 2P -50.64394 -50.64394 3S -6.58745 -6.58745 3P* -4.17628 -4.17628 3P -4.06438 -4.06438 3D* -0.29484 -0.29484 3D -0.28479 -0.28479 4S -0.31282 -0.31282 8 350 8 9.58E-03 2.506230E+00 -3.988488E-01 -4.027085E-01 6.29E-02 5.56E-03 8.500779E-01 8.445175E-01 1S -513.98005 -513.98005 2S -59.82351 -59.82351 2P* -51.53072 -51.53072 2P -50.61288 -50.61288 3S -6.56270 -6.56270 3P* -4.15219 -4.15219 3P -4.04057 -4.04057 3D* -0.27680 -0.27680 3D -0.26688 -0.26688 4S -0.31008 -0.31008 9 350 9 2.94E-03 1.723067E+00 -9.205123E-01 -9.178154E-01 4.33E-02 -3.11E-03 8.327922E-01 8.359044E-01 1S -513.99644 -513.99644 2S -59.85473 -59.85473 2P* -51.56180 -51.56180 2P -50.64397 -50.64397 3S -6.57799 -6.57799 3P* -4.16676 -4.16676 3P -4.05503 -4.05503 3D* -0.28843 -0.28843 3D -0.27843 -0.27843 4S -0.31291 -0.31291 10 350 10 2.97E-03 2.474058E+00 -4.107187E-01 -4.119424E-01 2.16E-02 1.83E-03 8.511161E-01 8.492883E-01 1S -513.97491 -513.97491 2S -59.84524 -59.84524 2P* -51.55169 -51.55169 2P -50.63392 -50.63392 3S -6.56975 -6.56975 3P* -4.15871 -4.15871 3P -4.04707 -4.04707 3D* -0.28238 -0.28238 3D -0.27243 -0.27243 4S -0.31189 -0.31189 11 350 11 1.04E-03 1.861950E+00 -7.671372E-01 -7.663422E-01 1.37E-02 -1.02E-03 8.340812E-01 8.351054E-01 1S -513.97928 -513.97928 2S -59.85566 -59.85566 2P* -51.56199 -51.56199 2P -50.64424 -50.64424 3S -6.57472 -6.57472 3P* -4.16342 -4.16342 3P -4.05175 -4.05175 3D* -0.28614 -0.28614 3D -0.27616 -0.27616 4S -0.31276 -0.31276 12 350 12 9.12E-04 2.410949E+00 -4.337186E-01 -4.341147E-01 7.27E-03 5.99E-04 8.503087E-01 8.497094E-01 1S -513.97156 -513.97156 2S -59.85264 -59.85264 2P* -51.55872 -51.55872 2P -50.64098 -50.64098 3S -6.57198 -6.57198 3P* -4.16074 -4.16074 3P -4.04909 -4.04909 3D* -0.28412 -0.28412 3D -0.27415 -0.27415 4S -0.31239 -0.31239 13 350 13 3.72E-04 1.960704E+00 -6.810798E-01 -6.808267E-01 4.38E-03 -3.36E-04 8.345078E-01 8.348439E-01 1S -513.97260 -513.97260 2S -59.85611 -59.85611 2P* -51.56212 -51.56212 2P -50.64439 -50.64439 3S -6.57359 -6.57359 3P* -4.16225 -4.16225 3P -4.05060 -4.05060 3D* -0.28533 -0.28533 3D -0.27535 -0.27535 4S -0.31265 -0.31265 14 350 14 2.76E-04 2.380000E+00 -4.457037E-01 -4.458267E-01 2.44E-03 1.97E-04 8.500442E-01 8.498477E-01 1S -513.96982 -513.96982 2S -59.85515 -59.85515 2P* -51.56106 -51.56106 2P -50.64334 -50.64334 3S -6.57268 -6.57268 3P* -4.16136 -4.16136 3P -4.04971 -4.04971 3D* -0.28465 -0.28465 3D -0.27468 -0.27468 4S -0.31252 -0.31252 15 350 15 1.36E-04 2.012028E+00 -6.422987E-01 -6.422114E-01 1.40E-03 -1.10E-04 8.303425E-01 8.304529E-01 1S -513.97000 -513.97000 2S -59.85631 -59.85631 2P* -51.56218 -51.56218 2P -50.64446 -50.64446 3S -6.57319 -6.57319 3P* -4.16184 -4.16184 3P -4.05019 -4.05019 3D* -0.28504 -0.28504 3D -0.27506 -0.27506 4S -0.31259 -0.31259 16 350 16 8.17E-05 2.349449E+00 -4.580095E-01 -4.580469E-01 8.26E-04 6.46E-05 8.499575E-01 8.498929E-01 1S -513.96900 -513.96900 2S -59.85600 -59.85600 2P* -51.56183 -51.56183 2P -50.64412 -50.64412 3S -6.57289 -6.57289 3P* -4.16154 -4.16154 3P -4.04989 -4.04989 3D* -0.28481 -0.28481 3D -0.27484 -0.27484 4S -0.31254 -0.31254 17 350 17 5.07E-05 2.506230E+00 -4.003107E-01 -4.002904E-01 4.47E-04 -3.64E-05 8.303886E-01 8.304250E-01 1S -513.96899 -513.96899 2S -59.85639 -59.85639 2P* -51.56220 -51.56220 2P -50.64450 -50.64450 3S -6.57306 -6.57306 3P* -4.16170 -4.16170 3P -4.05005 -4.05005 3D* -0.28493 -0.28493 3D -0.27496 -0.27496 4S -0.31256 -0.31256 18 350 18 2.05E-05 2.319290E+00 -4.707004E-01 -4.707100E-01 2.81E-04 2.11E-05 8.499291E-01 8.499081E-01 1S -513.96863 -513.96863 2S -59.85630 -59.85630 2P* -51.56209 -51.56209 2P -50.64439 -50.64439 3S -6.57295 -6.57295 3P* -4.16159 -4.16159 3P -4.04995 -4.04995 3D* -0.28485 -0.28485 3D -0.27488 -0.27488 4S -0.31254 -0.31254 19 350 19 1.77E-05 2.506230E+00 -4.003060E-01 -4.002989E-01 1.35E-04 -1.15E-05 8.304040E-01 8.304155E-01 1S -513.96860 -513.96860 2S -59.85642 -59.85642 2P* -51.56221 -51.56221 2P -50.64451 -50.64451 3S -6.57301 -6.57301 3P* -4.16164 -4.16164 3P -4.04999 -4.04999 3D* -0.28489 -0.28489 3D -0.27492 -0.27492 4S -0.31255 -0.31255 20 350 20 6.21E-06 1.437964E+00 -1.424888E+00 -1.424897E+00 8.96E-05 6.52E-06 8.531962E-01 8.531897E-01 1S -513.96845 -513.96845 2S -59.85640 -59.85640 2P* -51.56217 -51.56217 2P -50.64447 -50.64447 3S -6.57297 -6.57297 3P* -4.16161 -4.16161 3P -4.04996 -4.04996 3D* -0.28487 -0.28487 3D -0.27489 -0.27489 4S -0.31254 -0.31254 21 350 21 5.76E-06 2.506230E+00 -4.003042E-01 -4.003019E-01 4.19E-05 -3.62E-06 8.259090E-01 8.259126E-01 1S -513.96845 -513.96845 2S -59.85644 -59.85644 2P* -51.56222 -51.56222 2P -50.64451 -50.64451 3S -6.57299 -6.57299 3P* -4.16162 -4.16162 3P -4.04998 -4.04998 3D* -0.28488 -0.28488 3D -0.27491 -0.27491 4S -0.31254 -0.31254 22 350 22 2.11E-06 1.401284E+00 -1.518098E+00 -1.518101E+00 2.85E-05 2.09E-06 8.531932E-01 8.531912E-01 1S -513.96839 -513.96839 2S -59.85643 -59.85643 2P* -51.56221 -51.56221 2P -50.64450 -50.64450 3S -6.57298 -6.57298 3P* -4.16161 -4.16161 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 23 350 23 1.89E-06 2.038192E+00 -6.238778E-01 -6.238767E-01 1.37E-05 -1.17E-06 8.259106E-01 8.259118E-01 1S -513.96840 -513.96840 2S -59.85644 -59.85644 2P* -51.56222 -51.56222 2P -50.64452 -50.64452 3S -6.57299 -6.57299 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28488 -0.28488 3D -0.27490 -0.27490 4S -0.31254 -0.31254 24 350 24 7.50E-07 1.383296E+00 -1.567041E+00 -1.567043E+00 9.29E-06 6.93E-07 8.531923E-01 8.531916E-01 1S -513.96839 -513.96839 2S -59.85644 -59.85644 2P* -51.56222 -51.56222 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 25 350 25 6.20E-07 2.012028E+00 -6.422732E-01 -6.422728E-01 4.61E-06 -3.87E-07 8.304111E-01 8.304115E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 26 350 26 2.60E-07 1.365539E+00 -1.617607E+00 -1.617608E+00 3.04E-06 2.29E-07 8.531920E-01 8.531918E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56222 -51.56222 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 27 350 27 2.06E-07 2.012028E+00 -6.422731E-01 -6.422729E-01 1.52E-06 -1.26E-07 8.304112E-01 8.304114E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 28 350 28 8.78E-08 1.348010E+00 -1.669843E+00 -1.669843E+00 9.84E-07 7.43E-08 8.562533E-01 8.562532E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 29 350 29 6.96E-08 1.986200E+00 -6.613143E-01 -6.613142E-01 4.93E-07 -4.09E-08 8.304113E-01 8.304113E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 Fe RHFS FOR SPIN 1 R-MT= 2.38000 R*V= -2.12169 V= -0.89147 FOR SPIN 2 R-MT= 2.38000 R*V= -2.12169 V= -0.89147 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1396839E+02 5.4314122E-05 4.5952334E-03 5.8452318E-02 2.5979117E+01 1S 1.000 -5.1396839E+02 5.4314122E-05 4.5952334E-03 5.8452318E-02 2.5979117E+01 2S 1.000 -5.9856448E+01 1.2350390E-02 8.4056970E-02 2.6670724E-01 5.5807902E+00 2S 1.000 -5.9856448E+01 1.2350390E-02 8.4056970E-02 2.6670724E-01 5.5807902E+00 2P* 1.000 -5.1562226E+01 9.1801652E-03 6.7056841E-02 2.3340070E-01 5.5264838E+00 2P* 1.000 -5.1562226E+01 9.1801652E-03 6.7056841E-02 2.3340070E-01 5.5264838E+00 2P 2.000 -5.0644521E+01 9.5876705E-03 6.8679880E-02 2.3643988E-01 5.4280059E+00 4.6936750E+02 2P 2.000 -5.0644521E+01 9.5876705E-03 6.8679880E-02 2.3643988E-01 5.4280059E+00 4.6936750E+02 3S 1.000 -6.5729828E+00 9.6268374E-01 7.6674426E-01 8.1430241E-01 1.7428649E+00 3S 1.000 -6.5729828E+00 9.6268374E-01 7.6674426E-01 8.1430241E-01 1.7428649E+00 3P* 1.000 -4.1616161E+00 1.3593377E+00 8.7181289E-01 8.5837224E-01 1.6101151E+00 3P* 1.000 -4.1616161E+00 1.3593377E+00 8.7181289E-01 8.5837224E-01 1.6101151E+00 3P 2.000 -4.0499693E+00 1.4241896E+00 8.9185763E-01 8.6814642E-01 1.5872004E+00 5.7483576E+01 3P 2.000 -4.0499693E+00 1.4241896E+00 8.9185763E-01 8.6814642E-01 1.5872004E+00 5.7483576E+01 3D* 2.000 -2.8487315E-01 2.0119928E+01 2.3139460E+00 1.2688128E+00 1.1374492E+00 4.4584160E+00 3D* 2.000 -2.8487315E-01 2.0119928E+01 2.3139460E+00 1.2688128E+00 1.1374492E+00 4.4584160E+00 3D 1.500 -2.7490032E-01 2.1218307E+01 2.3650131E+00 1.2808533E+00 1.1293781E+00 4.3603451E+00 3D 1.500 -2.7490032E-01 2.1218307E+01 2.3650131E+00 1.2808533E+00 1.1293781E+00 4.3603451E+00 4S 0.500 -3.1254178E-01 2.6376392E+02 1.2083844E+01 3.2060657E+00 4.0626278E-01 4S 0.500 -3.1254178E-01 2.6376392E+02 1.2083844E+01 3.2060657E+00 4.0626278E-01 TOTAL CHARGE FOR SPIN 1 : 13.0000000002713 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 12.3033203850044 TOTAL CHARGE FOR SPIN 2 : 13.0000000002713 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 12.3033203850044 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: 12.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 11.999061 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000939 TOTAL ENERGY (RYD): -2545.021250 SUM OF EI:-1.4932980E+03 NUC:-6.0987552E+03 COUL:-3.9289048E+03 V-XC SPIN 1:-7.2379707E+01 E-XC SPIN 1:-5.5778716E+01 V-XC SPIN 2:-7.2379707E+01 E-XC SPIN 2:-5.5778716E+01 Fe 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 As 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 0.0033/33 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.7225000E+02 1S 1.000 -2.7225000E+02 2S 1.000 -6.8062500E+01 2S 1.000 -6.8062500E+01 2P* 1.000 -6.8062500E+01 2P* 1.000 -6.8062500E+01 2P 2.000 -6.8062500E+01 2P 2.000 -6.8062500E+01 3S 1.000 -3.0250000E+01 3S 1.000 -3.0250000E+01 3P* 1.000 -3.0250000E+01 3P* 1.000 -3.0250000E+01 3P 2.000 -3.0250000E+01 3P 2.000 -3.0250000E+01 3D* 2.000 -3.0250000E+01 N 3D* 2.000 -3.0250000E+01 N 3D 3.000 -3.0250000E+01 N 3D 3.000 -3.0250000E+01 N 4S 1.000 -1.7015625E+01 N 4S 1.000 -1.7015625E+01 N 4P* 1.000 -1.7015625E+01 N 4P* 1.000 -1.7015625E+01 N 4P 0.500 -1.7015625E+01 N 4P 0.500 -1.7015625E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 939 RADIAL MESH POINTS REACH UP TO 15.8572126440837 A.U. As RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.21E+00 2.164564E+00 -1.032313E+00 -4.662275E-01 9.59E-01 -1.00E+00 0.000000E+00 1.006041E+00 1S -850.95496 -850.95496 2S -111.34497 -111.34497 2P* -99.78033 -99.78033 2P -97.19066 -97.19066 3S -17.60431 -17.60431 3P* -13.72131 -13.72131 3P -13.33634 -13.33634 3D* -6.68142 -6.68142 3D -6.62083 -6.62083 4S -2.35475 -2.35475 4P* -1.43111 -1.43111 4P -1.38758 -1.38758 2 350 2 6.22E-01 2.459291E+00 -6.632376E-01 -4.087797E-01 3.90E-01 1.26E-01 6.591024E-01 5.328480E-01 1S -852.78270 -852.78270 2S -109.39853 -109.39853 2P* -97.80322 -97.80322 2P -95.18491 -95.18491 3S -15.64859 -15.64859 3P* -11.76038 -11.76038 3P -11.38985 -11.38985 3D* -4.71127 -4.71127 3D -4.65580 -4.65580 4S -1.67753 -1.67753 4P* -0.87768 -0.87768 4P -0.84693 -0.84693 3 350 3 6.40E-02 2.723714E+00 -4.108308E-01 -3.861116E-01 5.12E-01 1.14E-01 6.338248E-01 5.202479E-01 1S -858.56808 -858.56808 2S -108.94244 -108.94244 2P* -97.08148 -97.08148 2P -94.42723 -94.42723 3S -14.27058 -14.27058 3P* -10.34205 -10.34205 3P -9.97306 -9.97306 3D* -3.31691 -3.31691 3D -3.26304 -3.26304 4S -1.12199 -1.12199 4P* -0.43436 -0.43436 4P -0.41331 -0.41331 4 350 4 5.86E-03 3.427304E+00 -2.207847E-01 -2.266411E-01 1.10E-01 1.79E-02 5.297640E-01 5.119074E-01 1S -860.57143 -860.57143 2S -108.99687 -108.99687 2P* -97.20008 -97.20008 2P -94.52579 -94.52579 3S -14.00412 -14.00412 3P* -10.08212 -10.08212 3P -9.71273 -9.71273 3D* -3.05073 -3.05073 3D -2.99727 -2.99727 4S -1.05643 -1.05643 4P* -0.38774 -0.38774 4P -0.36789 -0.36789 5 350 5 3.33E-03 3.427304E+00 -2.229808E-01 -2.263145E-01 9.82E-03 -3.53E-03 3.330693E-01 3.366034E-01 1S -861.18528 -861.18528 2S -109.10902 -109.10902 2P* -97.46276 -97.46276 2P -94.77528 -94.77528 3S -13.98082 -13.98082 3P* -10.07447 -10.07447 3P -9.70430 -9.70430 3D* -3.02133 -3.02133 3D -2.96784 -2.96784 4S -1.05707 -1.05707 4P* -0.38944 -0.38944 4P -0.36951 -0.36951 6 350 6 1.81E-03 1.266264E+00 -2.200475E+00 -2.204468E+00 5.52E-03 -1.31E-03 3.742598E-01 3.755689E-01 1S -861.12446 -861.12446 2S -109.18495 -109.18495 2P* -97.53886 -97.53886 2P -94.85145 -94.85145 3S -13.96733 -13.96733 3P* -10.05703 -10.05703 3P -9.68777 -9.68777 3D* -3.00495 -3.00495 3D -2.95147 -2.95147 4S -1.05838 -1.05838 4P* -0.39049 -0.39049 4P -0.37057 -0.37057 7 350 7 1.03E-03 2.621378E+00 -4.352202E-01 -4.347712E-01 2.74E-03 -6.05E-04 5.124745E-01 5.130794E-01 1S -861.11557 -861.11557 2S -109.23052 -109.23052 2P* -97.58821 -97.58821 2P -94.90065 -94.90065 3S -13.97500 -13.97500 3P* -10.06368 -10.06368 3P -9.69446 -9.69446 3D* -3.01088 -3.01088 3D -2.95732 -2.95732 4S -1.06005 -1.06005 4P* -0.39153 -0.39153 4P -0.37159 -0.37159 8 350 8 5.65E-04 1.266264E+00 -2.202326E+00 -2.203571E+00 1.39E-03 2.33E-04 9.984132E-01 9.981802E-01 1S -861.09894 -861.09894 2S -109.21723 -109.21723 2P* -97.57415 -97.57415 2P -94.88674 -94.88674 3S -13.97176 -13.97176 3P* -10.06066 -10.06066 3P -9.69148 -9.69148 3D* -3.00819 -3.00819 3D -2.95466 -2.95466 4S -1.05933 -1.05933 4P* -0.39100 -0.39100 4P -0.37107 -0.37107 9 350 9 3.46E-04 1.266264E+00 -2.202793E+00 -2.203556E+00 1.32E-04 -3.10E-05 6.067673E-01 6.067983E-01 1S -861.09327 -861.09327 2S -109.21761 -109.21761 2P* -97.57458 -97.57458 2P -94.88721 -94.88721 3S -13.97214 -13.97214 3P* -10.06103 -10.06103 3P -9.69186 -9.69186 3D* -3.00859 -3.00859 3D -2.95505 -2.95505 4S -1.05930 -1.05930 4P* -0.39096 -0.39096 4P -0.37103 -0.37103 10 350 10 4.17E-05 2.866403E+00 -3.511086E-01 -3.511233E-01 2.44E-04 4.05E-05 6.597174E-01 6.596769E-01 1S -861.08631 -861.08631 2S -109.21754 -109.21754 2P* -97.57433 -97.57433 2P -94.88702 -94.88702 3S -13.97231 -13.97231 3P* -10.06120 -10.06120 3P -9.69204 -9.69204 3D* -3.00884 -3.00884 3D -2.95530 -2.95530 4S -1.05921 -1.05921 4P* -0.39086 -0.39086 4P -0.37093 -0.37093 11 350 11 1.39E-05 1.613836E+00 -1.297847E+00 -1.297829E+00 8.99E-05 -1.35E-05 5.221314E-01 5.221449E-01 1S -861.08687 -861.08687 2S -109.21777 -109.21777 2P* -97.57460 -97.57460 2P -94.88729 -94.88729 3S -13.97246 -13.97246 3P* -10.06134 -10.06134 3P -9.69219 -9.69219 3D* -3.00896 -3.00896 3D -2.95543 -2.95543 4S -1.05926 -1.05926 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 12 350 12 9.41E-06 3.134332E+00 -2.822935E-01 -2.823029E-01 1.68E-05 4.98E-06 5.647939E-01 5.647889E-01 1S -861.08692 -861.08692 2S -109.21777 -109.21777 2P* -97.57461 -97.57461 2P -94.88730 -94.88730 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69216 -9.69216 3D* -3.00894 -3.00894 3D -2.95540 -2.95540 4S -1.05925 -1.05925 4P* -0.39089 -0.39089 4P -0.37096 -0.37096 13 350 13 6.59E-06 2.866403E+00 -3.511160E-01 -3.511183E-01 4.67E-06 -1.74E-06 4.027374E-01 4.027391E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57461 -97.57461 2P -94.88729 -94.88729 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69216 -9.69216 3D* -3.00894 -3.00894 3D -2.95540 -2.95540 4S -1.05925 -1.05925 4P* -0.39089 -0.39089 4P -0.37096 -0.37096 14 350 14 5.01E-06 2.866403E+00 -3.511169E-01 -3.511186E-01 4.98E-06 -5.51E-07 4.640234E-01 4.640240E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57461 -97.57461 2P -94.88729 -94.88729 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69216 -9.69216 3D* -3.00894 -3.00894 3D -2.95540 -2.95540 4S -1.05925 -1.05925 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 15 350 15 5.33E-07 2.723714E+00 -3.970084E-01 -3.970082E-01 3.78E-06 4.45E-07 1.959519E-01 1.959515E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57460 -97.57460 2P -94.88729 -94.88729 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69217 -9.69217 3D* -3.00894 -3.00894 3D -2.95541 -2.95541 4S -1.05925 -1.05925 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 16 350 16 2.28E-07 1.857133E+00 -9.577953E-01 -9.577955E-01 6.42E-07 7.64E-08 4.206188E-01 4.206187E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57461 -97.57461 2P -94.88729 -94.88729 3S -13.97245 -13.97245 3P* -10.06132 -10.06132 3P -9.69217 -9.69217 3D* -3.00894 -3.00894 3D -2.95541 -2.95541 4S -1.05925 -1.05925 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 17 350 17 6.36E-08 2.794148E+00 -3.734212E-01 -3.734212E-01 3.78E-07 3.97E-08 5.670439E-01 5.670439E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57461 -97.57461 2P -94.88729 -94.88729 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69217 -9.69217 3D* -3.00894 -3.00894 3D -2.95541 -2.95541 4S -1.05925 -1.05925 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 As RHFS FOR SPIN 1 R-MT= 2.11000 R*V= -3.03846 V= -1.44003 FOR SPIN 2 R-MT= 2.11000 R*V= -3.03846 V= -1.44003 As RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.6108691E+02 1.9990064E-05 2.7862238E-03 4.5495241E-02 3.3470530E+01 1S 1.000 -8.6108691E+02 1.9990064E-05 2.7862238E-03 4.5495241E-02 3.3470530E+01 2S 1.000 -1.0921777E+02 4.0676737E-03 4.8424105E-02 2.0250204E-01 7.4162726E+00 2S 1.000 -1.0921777E+02 4.0676737E-03 4.8424105E-02 2.0250204E-01 7.4162726E+00 2P* 1.000 -9.7574606E+01 2.8365058E-03 3.7459073E-02 1.7465266E-01 7.3795516E+00 2P* 1.000 -9.7574606E+01 2.8365058E-03 3.7459073E-02 1.7465266E-01 7.3795516E+00 2P 2.000 -9.4887294E+01 3.0411291E-03 3.8932787E-02 1.7835203E-01 7.1650231E+00 1.0641557E+03 2P 2.000 -9.4887294E+01 3.0411291E-03 3.8932787E-02 1.7835203E-01 7.1650231E+00 1.0641557E+03 3S 1.000 -1.3972445E+01 2.7332733E-01 4.1247493E-01 5.9814105E-01 2.3944273E+00 3S 1.000 -1.3972445E+01 2.7332733E-01 4.1247493E-01 5.9814105E-01 2.3944273E+00 3P* 1.000 -1.0061323E+01 3.3015832E-01 4.3749749E-01 6.0998488E-01 2.2702669E+00 3P* 1.000 -1.0061323E+01 3.3015832E-01 4.3749749E-01 6.0998488E-01 2.2702669E+00 3P 2.000 -9.6921659E+00 3.5366752E-01 4.5274591E-01 6.2060293E-01 2.2187621E+00 1.4741042E+02 3P 2.000 -9.6921659E+00 3.5366752E-01 4.5274591E-01 6.2060293E-01 2.2187621E+00 1.4741042E+02 3D* 2.000 -3.0089433E+00 7.8715669E-01 5.7770166E-01 6.7562116E-01 1.9158835E+00 1.7272819E+01 3D* 2.000 -3.0089433E+00 7.8715669E-01 5.7770166E-01 6.7562116E-01 1.9158835E+00 1.7272819E+01 3D 3.000 -2.9554060E+00 8.1091050E-01 5.8599923E-01 6.8038507E-01 1.9020022E+00 1.6752970E+01 3D 3.000 -2.9554060E+00 8.1091050E-01 5.8599923E-01 6.8038507E-01 1.9020022E+00 1.6752970E+01 4S 1.000 -1.0592533E+00 3.1542537E+01 4.3471699E+00 1.9414107E+00 6.7991163E-01 4S 1.000 -1.0592533E+00 3.1542537E+01 4.3471699E+00 1.9414107E+00 6.7991163E-01 4P* 1.000 -3.9089674E-01 1.0908331E+02 7.5804488E+00 2.5246726E+00 5.2169513E-01 4P* 1.000 -3.9089674E-01 1.0908331E+02 7.5804488E+00 2.5246726E+00 5.2169513E-01 4P 0.500 -3.7096665E-01 1.1935522E+02 7.9180283E+00 2.5793821E+00 5.0990398E-01 7.9668801E+00 4P 0.500 -3.7096665E-01 1.1935522E+02 7.9180283E+00 2.5793821E+00 5.0990398E-01 7.9668801E+00 TOTAL CHARGE FOR SPIN 1 : 16.5000000009534 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.2218003142257 TOTAL CHARGE FOR SPIN 2 : 16.5000000009534 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 15.2218003142257 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: 18.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 17.999186 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000814 TOTAL ENERGY (RYD): -4521.876038 SUM OF EI:-2.6351834E+03 NUC:-1.0915468E+04 COUL:-7.0413388E+03 V-XC SPIN 1:-1.0888531E+02 E-XC SPIN 1:-8.3699323E+01 V-XC SPIN 2:-1.0888531E+02 E-XC SPIN 2:-8.3699323E+01 As 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 Ca 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 0.0020/20 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.0000000E+02 1S 1.000 -1.0000000E+02 2S 1.000 -2.5000000E+01 2S 1.000 -2.5000000E+01 2P* 1.000 -2.5000000E+01 2P* 1.000 -2.5000000E+01 2P 2.000 -2.5000000E+01 2P 2.000 -2.5000000E+01 3S 1.000 -1.1111111E+01 3S 1.000 -1.1111111E+01 3P* 1.000 -1.1111111E+01 3P* 1.000 -1.1111111E+01 3P 2.000 -1.1111111E+01 3P 2.000 -1.1111111E+01 4S 1.000 -6.2500000E+00 N 4S 1.000 -6.2500000E+00 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 937 RADIAL MESH POINTS REACH UP TO 16.1634080814906 A.U. Ca RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 4.85E-01 2.829681E+00 -5.724915E-01 -3.856025E-01 9.58E-01 -1.00E+00 0.000000E+00 1.000335E+00 1S -284.15357 -284.15357 2S -30.29602 -30.29602 2P* -24.89493 -24.89493 2P -24.63205 -24.63205 3S -3.67215 -3.67215 3P* -2.34548 -2.34548 3P -2.31938 -2.31938 4S -0.52984 -0.52984 2 350 2 3.32E-01 2.758089E+00 -5.394768E-01 -4.049363E-01 1.60E-01 1.46E-02 5.288802E-01 5.143094E-01 1S -286.20618 -286.20618 2S -30.42660 -30.42660 2P* -24.95225 -24.95225 2P -24.68628 -24.68628 3S -3.62073 -3.62073 3P* -2.27427 -2.27427 3P -2.24728 -2.24728 4S -0.44506 -0.44506 3 350 3 1.81E-02 6.238875E-01 -9.351752E+00 -9.185441E+00 3.82E-01 4.24E-02 5.074649E-01 4.650807E-01 1S -289.99410 -289.99410 2S -30.62459 -30.62459 2P* -24.96605 -24.96605 2P -24.69546 -24.69546 3S -3.48573 -3.48573 3P* -2.09596 -2.09596 3P -2.06718 -2.06718 4S -0.27497 -0.27497 4 350 4 7.74E-03 6.238875E-01 -9.289385E+00 -9.218005E+00 1.30E-02 6.62E-03 7.593412E-01 7.527204E-01 1S -290.10527 -290.10527 2S -30.51825 -30.51825 2P* -24.84879 -24.84879 2P -24.57805 -24.57805 3S -3.45394 -3.45394 3P* -2.06876 -2.06876 3P -2.04043 -2.04043 4S -0.27588 -0.27588 5 350 5 4.97E-03 1.694926E+00 -1.226384E+00 -1.232513E+00 4.69E-03 2.06E-03 7.245436E-01 7.224873E-01 1S -290.18403 -290.18403 2S -30.47395 -30.47395 2P* -24.80009 -24.80009 2P -24.52925 -24.52925 3S -3.45352 -3.45352 3P* -2.06945 -2.06945 3P -2.04122 -2.04122 4S -0.27717 -0.27717 6 350 6 1.05E-03 2.521480E+00 -4.955087E-01 -4.949891E-01 4.35E-03 8.54E-04 8.033887E-01 8.025346E-01 1S -290.22664 -290.22664 2S -30.45625 -30.45625 2P* -24.78341 -24.78341 2P -24.51246 -24.51246 3S -3.46222 -3.46222 3P* -2.07831 -2.07831 3P -2.05010 -2.05010 4S -0.27724 -0.27724 7 350 7 4.11E-04 3.175555E+00 -3.333448E-01 -3.332077E-01 1.85E-03 3.40E-04 8.019988E-01 8.016587E-01 1S -290.23198 -290.23198 2S -30.44880 -30.44880 2P* -24.77665 -24.77665 2P -24.50567 -24.50567 3S -3.45961 -3.45961 3P* -2.07609 -2.07609 3P -2.04790 -2.04790 4S -0.27672 -0.27672 8 350 8 2.63E-04 2.978491E+00 -3.660748E-01 -3.659784E-01 3.98E-04 -1.16E-04 8.136131E-01 8.137294E-01 1S -290.23420 -290.23420 2S -30.45038 -30.45038 2P* -24.77831 -24.77831 2P -24.50732 -24.50732 3S -3.46053 -3.46053 3P* -2.07691 -2.07691 3P -2.04871 -2.04871 4S -0.27681 -0.27681 9 350 9 1.45E-04 2.553996E+00 -4.807921E-01 -4.807223E-01 5.60E-05 2.94E-05 5.217098E-01 5.216804E-01 1S -290.23439 -290.23439 2S -30.45030 -30.45030 2P* -24.77819 -24.77819 2P -24.50721 -24.50721 3S -3.46067 -3.46067 3P* -2.07702 -2.07702 3P -2.04883 -2.04883 4S -0.27681 -0.27681 10 350 10 3.83E-05 3.429317E+00 -2.958860E-01 -2.958974E-01 4.85E-05 2.31E-05 4.426694E-01 4.426463E-01 1S -290.23465 -290.23465 2S -30.45010 -30.45010 2P* -24.77794 -24.77794 2P -24.50696 -24.50696 3S -3.46078 -3.46078 3P* -2.07712 -2.07712 3P -2.04893 -2.04893 4S -0.27681 -0.27681 11 350 11 2.80E-05 3.429317E+00 -2.958903E-01 -2.958986E-01 1.93E-05 5.89E-06 4.266162E-01 4.266103E-01 1S -290.23476 -290.23476 2S -30.45007 -30.45007 2P* -24.77792 -24.77792 2P -24.50694 -24.50694 3S -3.46078 -3.46078 3P* -2.07712 -2.07712 3P -2.04892 -2.04892 4S -0.27681 -0.27681 12 350 12 3.15E-06 2.654081E+00 -4.422505E-01 -4.422491E-01 2.01E-05 2.63E-06 1.934297E-01 1.934270E-01 1S -290.23474 -290.23474 2S -30.45007 -30.45007 2P* -24.77792 -24.77792 2P -24.50694 -24.50694 3S -3.46078 -3.46078 3P* -2.07712 -2.07712 3P -2.04892 -2.04892 4S -0.27682 -0.27682 13 350 13 2.16E-06 2.654081E+00 -4.422499E-01 -4.422490E-01 1.64E-06 1.34E-07 4.082022E-01 4.082020E-01 1S -290.23475 -290.23475 2S -30.45007 -30.45007 2P* -24.77792 -24.77792 2P -24.50694 -24.50694 3S -3.46078 -3.46078 3P* -2.07712 -2.07712 3P -2.04893 -2.04893 4S -0.27682 -0.27682 14 350 14 3.28E-07 2.654081E+00 -4.422490E-01 -4.422488E-01 1.78E-06 1.82E-07 3.320384E-01 3.320382E-01 1S -290.23475 -290.23475 2S -30.45008 -30.45008 2P* -24.77793 -24.77793 2P -24.50694 -24.50694 3S -3.46078 -3.46078 3P* -2.07712 -2.07712 3P -2.04893 -2.04893 4S -0.27682 -0.27682 15 350 15 1.29E-07 2.134591E+00 -7.286372E-01 -7.286371E-01 4.15E-07 6.04E-08 4.008005E-01 4.008005E-01 1S -290.23475 -290.23475 2S -30.45008 -30.45008 2P* -24.77793 -24.77793 2P -24.50694 -24.50694 3S -3.46078 -3.46078 3P* -2.07712 -2.07712 3P -2.04893 -2.04893 4S -0.27682 -0.27682 Ca RHFS FOR SPIN 1 R-MT= 2.19000 R*V= -3.01231 V= -1.37548 FOR SPIN 2 R-MT= 2.19000 R*V= -3.01231 V= -1.37548 Ca RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.9023475E+02 1.6258791E-04 7.9428745E-03 7.6843113E-02 1.9741428E+01 1S 1.000 -2.9023475E+02 1.6258791E-04 7.9428745E-03 7.6843113E-02 1.9741428E+01 2S 1.000 -3.0450077E+01 4.3862409E-02 1.5713220E-01 3.6415840E-01 4.0551808E+00 2S 1.000 -3.0450077E+01 4.3862409E-02 1.5713220E-01 3.6415840E-01 4.0551808E+00 2P* 1.000 -2.4777925E+01 3.6221952E-02 1.3168745E-01 3.2605813E-01 3.9793754E+00 2P* 1.000 -2.4777925E+01 3.6221952E-02 1.3168745E-01 3.2605813E-01 3.9793754E+00 2P 2.000 -2.4506943E+01 3.7193910E-02 1.3360069E-01 3.2859380E-01 3.9376430E+00 1.8425457E+02 2P 2.000 -2.4506943E+01 3.7193910E-02 1.3360069E-01 3.2859380E-01 3.9376430E+00 1.8425457E+02 3S 1.000 -3.4607810E+00 3.8865660E+00 1.5427005E+00 1.1560001E+00 1.2103444E+00 3S 1.000 -3.4607810E+00 3.8865660E+00 1.5427005E+00 1.1560001E+00 1.2103444E+00 3P* 1.000 -2.0771237E+00 6.3813144E+00 1.8918094E+00 1.2657990E+00 1.0826136E+00 3P* 1.000 -2.0771237E+00 6.3813144E+00 1.8918094E+00 1.2657990E+00 1.0826136E+00 3P 2.000 -2.0489255E+00 6.5456616E+00 1.9156138E+00 1.2737267E+00 1.0742717E+00 1.9304275E+01 3P 2.000 -2.0489255E+00 6.5456616E+00 1.9156138E+00 1.2737267E+00 1.0742717E+00 1.9304275E+01 4S 1.000 -2.7681722E-01 5.6323560E+02 1.8550756E+01 4.0202537E+00 3.2072783E-01 4S 1.000 -2.7681722E-01 5.6323560E+02 1.8550756E+01 4.0202537E+00 3.2072783E-01 TOTAL CHARGE FOR SPIN 1 : 10.0000000000727 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 8.87485803063624 TOTAL CHARGE FOR SPIN 2 : 10.0000000000727 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 8.87485803063624 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: 10.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 10.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -1360.659405 SUM OF EI:-8.0877842E+02 NUC:-3.2330799E+03 COUL:-2.0869714E+03 V-XC SPIN 1:-4.6580736E+01 E-XC SPIN 1:-3.5994102E+01 V-XC SPIN 2:-4.6580736E+01 E-XC SPIN 2:-3.5994102E+01 Ca 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 F 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 0.0009/ 9 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.0250000E+01 1S 1.000 -2.0250000E+01 2S 1.000 -5.0625000E+00 N 2S 1.000 -5.0625000E+00 N 2P* 1.000 -5.0625000E+00 N 2P* 1.000 -5.0625000E+00 N 2P 1.500 -5.0625000E+00 N 2P 1.500 -5.0625000E+00 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 937 RADIAL MESH POINTS REACH UP TO 16.1634080814906 A.U. F RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.24E+00 1.311769E+00 -1.731641E+00 -7.714885E-01 7.46E-01 -1.00E+00 0.000000E+00 1.005150E+00 1S -48.70776 -48.70776 2S -3.90817 -3.90817 2P* -2.58161 -2.58161 2P -2.57608 -2.57608 2 350 2 7.83E-01 1.398558E+00 -1.285833E+00 -7.213410E-01 2.87E-01 -4.64E-02 2.652362E-01 3.116208E-01 1S -48.32824 -48.32824 2S -3.19660 -3.19660 2P* -1.84067 -1.84067 2P -1.83566 -1.83566 3 350 3 1.06E-01 1.472107E+00 -7.638506E-01 -6.903700E-01 4.85E-01 -4.31E-02 1.615889E-01 2.046439E-01 1S -48.44646 -48.44646 2S -2.31856 -2.31856 2P* -0.95066 -0.95066 2P -0.94585 -0.94585 4 350 4 3.68E-02 1.529795E+00 -6.387584E-01 -6.631816E-01 1.87E-01 -2.27E-02 2.527629E-01 2.754758E-01 1S -48.54941 -48.54941 2S -2.14409 -2.14409 2P* -0.77380 -0.77380 2P -0.76920 -0.76920 5 350 5 5.75E-03 2.107415E+00 -2.989719E-01 -3.047253E-01 5.01E-02 5.11E-03 2.335702E-01 2.284576E-01 1S -48.68954 -48.68954 2S -2.18761 -2.18761 2P* -0.81239 -0.81239 2P -0.80773 -0.80773 6 350 6 2.54E-03 2.107415E+00 -3.016966E-01 -3.042316E-01 6.54E-03 -6.19E-04 7.231424E-01 7.237613E-01 1S -48.73323 -48.73323 2S -2.19436 -2.19436 2P* -0.81768 -0.81768 2P -0.81301 -0.81301 7 350 7 4.49E-04 2.107415E+00 -3.037456E-01 -3.041943E-01 1.60E-03 2.63E-04 8.831315E-01 8.828680E-01 1S -48.75255 -48.75255 2S -2.19634 -2.19634 2P* -0.81898 -0.81898 2P -0.81431 -0.81431 8 350 8 1.38E-04 3.372889E-01 -1.368007E+01 -1.367818E+01 7.54E-04 -7.50E-05 9.669817E-01 9.670567E-01 1S -48.75532 -48.75532 2S -2.19722 -2.19722 2P* -0.81960 -0.81960 2P -0.81492 -0.81492 9 350 9 6.21E-05 7.958570E-01 -2.958554E+00 -2.958738E+00 2.28E-04 6.74E-05 6.631399E-01 6.630725E-01 1S -48.75430 -48.75430 2S -2.19716 -2.19716 2P* -0.81941 -0.81941 2P -0.81474 -0.81474 10 350 10 3.62E-05 1.491090E+00 -6.954189E-01 -6.953937E-01 1.21E-04 -2.29E-05 8.380921E-01 8.381151E-01 1S -48.75467 -48.75467 2S -2.19726 -2.19726 2P* -0.81951 -0.81951 2P -0.81484 -0.81484 11 350 11 1.97E-05 1.491090E+00 -6.954094E-01 -6.953958E-01 1.69E-05 3.65E-06 7.041700E-01 7.041663E-01 1S -48.75460 -48.75460 2S -2.19725 -2.19725 2P* -0.81950 -0.81950 2P -0.81482 -0.81482 12 350 12 9.35E-06 1.529795E+00 -6.537351E-01 -6.537289E-01 3.36E-06 -3.03E-06 9.858856E-01 9.858886E-01 1S -48.75458 -48.75458 2S -2.19726 -2.19726 2P* -0.81950 -0.81950 2P -0.81482 -0.81482 13 350 13 3.49E-06 1.529795E+00 -6.537289E-01 -6.537312E-01 1.56E-05 1.85E-06 7.353499E-01 7.353481E-01 1S -48.75455 -48.75455 2S -2.19725 -2.19725 2P* -0.81948 -0.81948 2P -0.81481 -0.81481 14 350 14 1.86E-06 1.124815E+00 -1.360490E+00 -1.360487E+00 4.67E-06 -6.43E-07 7.544907E-01 7.544913E-01 1S -48.75456 -48.75456 2S -2.19725 -2.19725 2P* -0.81949 -0.81949 2P -0.81481 -0.81481 15 350 15 1.20E-06 1.124815E+00 -1.360489E+00 -1.360487E+00 1.60E-08 -3.40E-08 8.488911E-01 8.488912E-01 1S -48.75456 -48.75456 2S -2.19725 -2.19725 2P* -0.81949 -0.81949 2P -0.81481 -0.81481 F RHFS FOR SPIN 1 R-MT= 2.19000 R*V= -1.22075 V= -0.55742 FOR SPIN 2 R-MT= 2.19000 R*V= -1.22075 V= -0.55742 F RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -4.8754560E+01 4.6105590E-03 4.1977450E-02 1.7631312E-01 8.6314243E+00 1S 1.000 -4.8754560E+01 4.6105590E-03 4.1977450E-02 1.7631312E-01 8.6314243E+00 2S 1.000 -2.1972495E+00 3.0634159E+00 1.2282394E+00 1.0034368E+00 1.4605970E+00 2S 1.000 -2.1972495E+00 3.0634159E+00 1.2282394E+00 1.0034368E+00 1.4605970E+00 2P* 1.000 -8.1948879E-01 7.4364330E+00 1.6333788E+00 1.1033375E+00 1.2736902E+00 2P* 1.000 -8.1948879E-01 7.4364330E+00 1.6333788E+00 1.1033375E+00 1.2736902E+00 2P 1.500 -8.1481315E-01 7.5122199E+00 1.6413685E+00 1.1059905E+00 1.2703906E+00 7.7741914E+00 2P 1.500 -8.1481315E-01 7.5122199E+00 1.6413685E+00 1.1059905E+00 1.2703906E+00 7.7741914E+00 TOTAL CHARGE FOR SPIN 1 : 4.50000000000154 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.31267143344248 TOTAL CHARGE FOR SPIN 2 : 4.50000000000154 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 4.31267143344248 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): -199.490340 SUM OF EI:-1.0598704E+02 NUC:-4.7776671E+02 COUL:-2.7907135E+02 V-XC SPIN 1:-1.3136608E+01 E-XC SPIN 1:-1.0214420E+01 V-XC SPIN 2:-1.3136608E+01 E-XC SPIN 2:-1.0214420E+01 F RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000