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 2.500 -1.8777778E+01 N 3D 0.000 -1.8777778E+01 N 4S 1.000 -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 16.1871665797290 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.32E+00 1.918542E+00 -1.230033E+00 -5.304627E-01 9.50E-01 -1.00E+00 0.000000E+00 1.003633E+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 7.52E-01 2.127541E+00 -8.306852E-01 -4.742408E-01 4.23E-01 8.46E-02 6.028293E-01 5.182700E-01 1S -507.63593 -507.63507 2S -59.64787 -59.62094 2P* -51.48792 -51.46763 2P -50.59528 -50.57443 3S -7.48339 -7.42268 3P* -5.10318 -5.04334 3P -4.99474 -4.93520 3D* -1.19021 -1.13449 3D -1.17926 -1.12365 4S -0.74597 -0.72194 3 350 3 9.17E-02 1.821872E+00 -8.351244E-01 -7.649504E-01 6.01E-01 9.85E-02 6.068046E-01 5.082901E-01 1S -513.90834 -513.90639 2S -59.90267 -59.85342 2P* -51.48645 -51.44941 2P -50.57522 -50.53708 3S -6.93662 -6.79182 3P* -4.51034 -4.36637 3P -4.39784 -4.25413 3D* -0.59513 -0.45923 3D -0.58420 -0.44848 4S -0.40368 -0.33539 4 350 4 6.67E-02 2.516815E+00 -3.807259E-01 -4.079133E-01 4.90E-01 -4.48E-02 1.555306E-01 2.003438E-01 1S -513.82182 -513.82100 2S -59.81798 -59.74692 2P* -51.48104 -51.42806 2P -50.56621 -50.51166 3S -6.70757 -6.52315 3P* -4.29232 -4.11001 3P -4.18020 -3.99860 3D* -0.40179 -0.23863 3D -0.39144 -0.22879 4S -0.35257 -0.28383 5 350 5 8.14E-03 1.045068E+00 -3.140259E+00 -3.114919E+00 3.60E-01 -2.06E-02 8.352299E-01 8.558179E-01 1S -514.15197 -514.15116 2S -60.02986 -59.95592 2P* -51.71925 -51.66418 2P -50.80269 -50.74599 3S -6.81703 -6.63165 3P* -4.40033 -4.21709 3P -4.28722 -4.10474 3D* -0.48781 -0.32143 3D -0.47697 -0.31105 4S -0.37464 -0.30468 6 350 6 1.14E-02 2.421092E+00 -4.237790E-01 -4.286806E-01 7.28E-02 7.68E-03 8.517408E-01 8.440652E-01 1S -514.07764 -514.07686 2S -59.99477 -59.91795 2P* -51.68362 -51.62639 2P -50.76717 -50.70826 3S -6.78698 -6.59997 3P* -4.37118 -4.18647 3P -4.25847 -4.07458 3D* -0.46515 -0.29859 3D -0.45446 -0.28840 4S -0.37242 -0.30324 7 350 7 2.37E-03 2.421092E+00 -4.256171E-01 -4.266269E-01 3.31E-02 -1.96E-03 5.013027E-01 5.032583E-01 1S -514.10068 -514.09991 2S -60.02657 -59.94823 2P* -51.71759 -51.65922 2P -50.80102 -50.74094 3S -6.79994 -6.61216 3P* -4.38371 -4.19829 3P -4.27092 -4.08636 3D* -0.47550 -0.30819 3D -0.46477 -0.29796 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.390000E+00 -4.377535E-01 -4.387977E-01 5.89E-03 9.17E-04 8.459020E-01 8.449854E-01 1S -514.09660 -514.09584 2S -60.02911 -59.94966 2P* -51.72127 -51.66208 2P -50.80465 -50.74373 3S -6.79788 -6.60948 3P* -4.38175 -4.19578 3P -4.26901 -4.08392 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.74E-04 2.359308E+00 -4.503041E-01 -4.507430E-01 3.75E-03 5.81E-04 2.072573E-01 2.066762E-01 1S -514.09971 -514.09895 2S -60.03549 -59.95536 2P* -51.72892 -51.66921 2P -50.81225 -50.75080 3S -6.79952 -6.61073 3P* -4.38341 -4.19709 3P -4.27067 -4.08523 3D* -0.47535 -0.30753 3D -0.46462 -0.29731 4S -0.37632 -0.30775 10 350 10 3.67E-04 2.329009E+00 -4.631149E-01 -4.632848E-01 3.20E-04 -1.90E-04 5.250306E-01 5.252207E-01 1S -514.09656 -514.09580 2S -60.03881 -59.95801 2P* -51.73216 -51.67195 2P -50.81550 -50.75353 3S -6.79975 -6.61068 3P* -4.38355 -4.19698 3P -4.27081 -4.08514 3D* -0.47550 -0.30751 3D -0.46477 -0.29729 4S -0.37638 -0.30778 11 350 11 1.20E-04 2.719764E+00 -3.709657E-01 -3.709211E-01 3.82E-04 1.38E-04 8.314359E-01 8.312974E-01 1S -514.09533 -514.09457 2S -60.04156 -59.96017 2P* -51.73514 -51.67449 2P -50.81848 -50.75606 3S -6.79997 -6.61046 3P* -4.38373 -4.19676 3P -4.27100 -4.08495 3D* -0.47566 -0.30740 3D -0.46493 -0.29718 4S -0.37640 -0.30778 12 350 12 1.01E-04 2.719764E+00 -3.709490E-01 -3.709114E-01 6.70E-05 -1.61E-05 5.283763E-01 5.283924E-01 1S -514.09509 -514.09432 2S -60.04161 -59.96016 2P* -51.73517 -51.67447 2P -50.81851 -50.75605 3S -6.80000 -6.61042 3P* -4.38377 -4.19673 3P -4.27104 -4.08492 3D* -0.47569 -0.30738 3D -0.46496 -0.29717 4S -0.37637 -0.30776 13 350 13 3.51E-05 2.616322E+00 -4.008809E-01 -4.008668E-01 1.27E-04 1.11E-05 8.359597E-01 8.359486E-01 1S -514.09503 -514.09427 2S -60.04158 -59.96012 2P* -51.73514 -51.67443 2P -50.81848 -50.75600 3S -6.79999 -6.61037 3P* -4.38376 -4.19668 3P -4.27103 -4.08487 3D* -0.47569 -0.30735 3D -0.46495 -0.29713 4S -0.37634 -0.30775 14 350 14 7.37E-06 2.484494E+00 -4.042670E-01 -4.042699E-01 6.73E-05 -5.88E-06 1.913855E-01 1.913914E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73512 -51.67440 2P -50.81846 -50.75597 3S -6.79999 -6.61034 3P* -4.38375 -4.19666 3P -4.27102 -4.08485 3D* -0.47568 -0.30733 3D -0.46494 -0.29711 4S -0.37634 -0.30775 15 350 15 2.55E-06 2.484494E+00 -4.042681E-01 -4.042691E-01 1.87E-05 -1.35E-06 8.489185E-01 8.489198E-01 1S -514.09505 -514.09428 2S -60.04157 -59.96009 2P* -51.73512 -51.67441 2P -50.81846 -50.75598 3S -6.80000 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 16 350 16 3.07E-06 2.484494E+00 -4.042686E-01 -4.042698E-01 7.04E-06 1.09E-06 8.487827E-01 8.487816E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 17 350 17 1.36E-06 2.484494E+00 -4.042690E-01 -4.042696E-01 6.13E-06 4.57E-07 1.791436E-01 1.791431E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73512 -51.67440 2P -50.81846 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 18 350 18 5.41E-07 2.484494E+00 -4.042694E-01 -4.042696E-01 1.12E-07 -1.40E-07 5.381394E-01 5.381395E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81846 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 Fe RHFS FOR SPIN 1 R-MT= 2.39000 R*V= -2.29930 V= -0.96205 FOR SPIN 2 R-MT= 2.39000 R*V= -2.09611 V= -0.87703 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1409504E+02 5.4317568E-05 4.5953380E-03 5.8452870E-02 2.5978953E+01 1S 1.000 -5.1409427E+02 5.4315659E-05 4.5953034E-03 5.8452753E-02 2.5978951E+01 2S 1.000 -6.0041560E+01 1.2377717E-02 8.4141814E-02 2.6683477E-01 5.5779534E+00 2S 1.000 -5.9960082E+01 1.2325568E-02 8.3982048E-02 2.6659637E-01 5.5831798E+00 2P* 1.000 -5.1735115E+01 9.2072498E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674398E+01 9.1567134E-03 6.6982778E-02 2.3328533E-01 5.5285050E+00 2P 2.000 -5.0818455E+01 9.6162871E-03 6.8772357E-02 2.3658610E-01 5.4253576E+00 4.6886462E+02 2P 2.000 -5.0755971E+01 9.5627394E-03 6.8602318E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02 3S 1.000 -6.7999950E+00 9.4835777E-01 7.6227683E-01 8.1216227E-01 1.7478565E+00 3S 1.000 -6.6103504E+00 9.5732549E-01 7.6511675E-01 8.1357008E-01 1.7437205E+00 3P* 1.000 -4.3837615E+00 1.3220740E+00 8.6263456E-01 8.5438303E-01 1.6171013E+00 3P* 1.000 -4.1966626E+00 1.3460978E+00 8.6850995E-01 8.5697192E-01 1.6118424E+00 3P 2.000 -4.2710301E+00 1.3837109E+00 8.8210684E-01 8.6395441E-01 1.5943377E+00 5.8047686E+01 3P 2.000 -4.0848508E+00 1.4097402E+00 8.8831902E-01 8.6665851E-01 1.5890111E+00 5.7572374E+01 3D* 2.000 -4.7568271E-01 1.1479203E+01 1.8959587E+00 1.1744479E+00 1.1861878E+00 4.7829800E+00 3D* 2.000 -3.0733196E-01 1.7599520E+01 2.1961078E+00 1.2422661E+00 1.1514577E+00 4.5574222E+00 3D 2.500 -4.6494896E-01 1.1889155E+01 1.9250306E+00 1.1825820E+00 1.1792877E+00 4.6874381E+00 3D 0.000 -2.9711771E-01 1.8489105E+01 2.2410771E+00 1.2532687E+00 1.1436626E+00 4.4594326E+00 4S 1.000 -3.7634229E-01 2.0349834E+02 1.0753929E+01 3.0347134E+00 4.2931963E-01 4S 0.500 -3.0775816E-01 2.6234724E+02 1.2030237E+01 3.1978458E+00 4.0759061E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002708 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5239609479761 TOTAL CHARGE FOR SPIN 2 : 11.5000000002707 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9697298733669 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: 11.999154 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000846 TOTAL ENERGY (RYD): -2545.132855 SUM OF EI:-1.4967105E+03 NUC:-6.0957533E+03 COUL:-3.9325186E+03 V-XC SPIN 1:-7.6083064E+01 E-XC SPIN 1:-5.8621649E+01 V-XC SPIN 2:-6.8630187E+01 E-XC SPIN 2:-5.2896600E+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 0.0127 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* 0.000 -1.7015625E+01 N 4P 2.000 -1.7015625E+01 N 4P 0.000 -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 941 RADIAL MESH POINTS REACH UP TO 15.9889489722141 A.U. As RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.46E+00 1.951567E+00 -1.268482E+00 -5.165451E-01 9.59E-01 -1.00E+00 0.000000E+00 1.006115E+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 7.67E-01 2.188806E+00 -8.195163E-01 -4.638304E-01 4.16E-01 1.27E-01 6.708631E-01 5.435100E-01 1S -852.79317 -852.78753 2S -109.40696 -109.40328 2P* -97.81283 -97.80699 2P -95.19445 -95.18872 3S -15.65798 -15.64992 3P* -11.77023 -11.76112 3P -11.39970 -11.39050 3D* -4.72225 -4.71027 3D -4.66682 -4.65473 4S -1.70912 -1.63999 4P* -0.90606 -0.84094 4P -0.87495 -0.81034 3 350 3 8.09E-02 2.486377E+00 -4.372514E-01 -4.045358E-01 6.12E-01 1.13E-01 6.310811E-01 5.180455E-01 1S -858.58440 -858.57583 2S -108.94477 -108.93957 2P* -97.08576 -97.07716 2P -94.43126 -94.42285 3S -14.26613 -14.25443 3P* -10.33815 -10.32515 3P -9.96913 -9.95611 3D* -3.31585 -3.29722 3D -3.26209 -3.24320 4S -1.18179 -1.02578 4P* -0.49176 -0.33523 4P -0.47027 -0.31422 4 350 4 1.03E-02 3.048897E+00 -3.265547E-01 -3.299488E-01 1.86E-01 2.07E-02 5.451092E-01 5.244168E-01 1S -860.57129 -860.56268 2S -108.98477 -108.98006 2P* -97.19235 -97.18394 2P -94.51769 -94.50950 3S -13.98538 -13.97425 3P* -10.06445 -10.05192 3P -9.69508 -9.68247 3D* -3.03669 -3.01750 3D -2.98338 -2.96388 4S -1.11427 -0.94554 4P* -0.44481 -0.27529 4P -0.42460 -0.25568 5 350 5 6.14E-03 3.048897E+00 -3.278275E-01 -3.298515E-01 9.59E-03 -3.26E-03 3.364370E-01 3.396963E-01 1S -861.15978 -861.15014 2S -109.08705 -109.08169 2P* -97.43497 -97.42435 2P -94.74789 -94.73760 3S -13.96234 -13.95138 3P* -10.05613 -10.04359 3P -9.68606 -9.67342 3D* -3.00830 -2.98911 3D -2.95497 -2.93545 4S -1.11462 -0.94593 4P* -0.44636 -0.27698 4P -0.42610 -0.25733 6 350 6 2.24E-03 1.217733E+00 -2.404561E+00 -2.409964E+00 4.39E-03 1.08E-03 9.959342E-01 9.948514E-01 1S -861.10852 -861.09983 2S -109.17583 -109.17204 2P* -97.53072 -97.52273 2P -94.84329 -94.83556 3S -13.95464 -13.94411 3P* -10.04483 -10.03276 3P -9.67559 -9.66338 3D* -2.99636 -2.97725 3D -2.94301 -2.92357 4S -1.11636 -0.94754 4P* -0.44810 -0.27811 4P -0.42789 -0.25846 7 350 7 1.05E-03 1.217733E+00 -2.406587E+00 -2.409115E+00 3.50E-03 -5.75E-04 5.647819E-01 5.653565E-01 1S -861.08217 -861.07383 2S -109.20428 -109.20075 2P* -97.56383 -97.55646 2P -94.87631 -94.86917 3S -13.95899 -13.94847 3P* -10.04857 -10.03654 3P -9.67943 -9.66726 3D* -2.99931 -2.98015 3D -2.94592 -2.92642 4S -1.11775 -0.94901 4P* -0.44907 -0.27905 4P -0.42883 -0.25936 8 350 8 4.80E-04 1.217733E+00 -2.408181E+00 -2.409338E+00 7.89E-04 1.70E-04 9.977424E-01 9.975726E-01 1S -861.06627 -861.05791 2S -109.19657 -109.19305 2P* -97.55575 -97.54836 2P -94.86834 -94.86119 3S -13.95735 -13.94683 3P* -10.04708 -10.03504 3P -9.67799 -9.66580 3D* -2.99809 -2.97890 3D -2.94472 -2.92519 4S -1.11763 -0.94880 4P* -0.44889 -0.27884 4P -0.42865 -0.25916 9 350 9 1.46E-04 2.393090E+00 -4.618309E-01 -4.617633E-01 3.92E-04 -1.38E-04 6.514349E-01 6.515734E-01 1S -861.06958 -861.06123 2S -109.19790 -109.19439 2P* -97.55689 -97.54953 2P -94.86946 -94.86233 3S -13.95782 -13.94730 3P* -10.04749 -10.03545 3P -9.67841 -9.66622 3D* -2.99850 -2.97930 3D -2.94514 -2.92560 4S -1.11768 -0.94883 4P* -0.44880 -0.27875 4P -0.42855 -0.25906 10 350 10 6.96E-05 3.048897E+00 -3.299369E-01 -3.299599E-01 4.82E-04 5.19E-05 6.233393E-01 6.232874E-01 1S -861.07042 -861.06208 2S -109.19867 -109.19518 2P* -97.55737 -97.55003 2P -94.86994 -94.86284 3S -13.95794 -13.94744 3P* -10.04755 -10.03552 3P -9.67847 -9.66630 3D* -2.99858 -2.97939 3D -2.94521 -2.92568 4S -1.11756 -0.94867 4P* -0.44869 -0.27862 4P -0.42844 -0.25893 11 350 11 3.37E-05 3.048897E+00 -3.299470E-01 -3.299581E-01 1.03E-04 1.07E-05 1.017244E+00 1.017233E+00 1S -861.07035 -861.06201 2S -109.19864 -109.19517 2P* -97.55732 -97.54999 2P -94.86989 -94.86281 3S -13.95796 -13.94747 3P* -10.04755 -10.03554 3P -9.67848 -9.66632 3D* -2.99857 -2.97939 3D -2.94520 -2.92569 4S -1.11758 -0.94870 4P* -0.44871 -0.27865 4P -0.42846 -0.25896 12 350 12 5.36E-06 3.048897E+00 -3.299560E-01 -3.299577E-01 4.75E-05 4.01E-06 1.918940E-01 1.918900E-01 1S -861.07050 -861.06216 2S -109.19876 -109.19529 2P* -97.55744 -97.55012 2P -94.87002 -94.86293 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99863 -2.97945 3D -2.94526 -2.92574 4S -1.11759 -0.94872 4P* -0.44872 -0.27866 4P -0.42848 -0.25897 13 350 13 3.41E-06 3.048897E+00 -3.299577E-01 -3.299588E-01 2.70E-06 1.55E-06 5.799414E-01 5.799398E-01 1S -861.07057 -861.06223 2S -109.19880 -109.19533 2P* -97.55749 -97.55016 2P -94.87006 -94.86297 3S -13.95802 -13.94753 3P* -10.04761 -10.03560 3P -9.67854 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44872 -0.27866 4P -0.42848 -0.25897 14 350 14 2.03E-06 2.897335E+00 -3.737878E-01 -3.737886E-01 3.26E-06 5.50E-07 1.115145E+00 1.115145E+00 1S -861.07061 -861.06227 2S -109.19883 -109.19536 2P* -97.55753 -97.55020 2P -94.87010 -94.86301 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67854 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 15 350 15 8.19E-07 3.048897E+00 -3.299589E-01 -3.299586E-01 5.34E-06 5.58E-07 2.118698E-01 2.118693E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86303 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94526 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 16 350 16 2.30E-07 3.048897E+00 -3.299588E-01 -3.299587E-01 1.67E-06 1.73E-07 5.980965E-01 5.980963E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 17 350 17 1.57E-07 3.048897E+00 -3.299588E-01 -3.299587E-01 2.53E-08 -9.82E-09 6.453791E-01 6.453791E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 As RHFS FOR SPIN 1 R-MT= 2.08000 R*V= -3.27645 V= -1.57522 FOR SPIN 2 R-MT= 2.08000 R*V= -2.76130 V= -1.32755 As RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.6107063E+02 1.9990254E-05 2.7862404E-03 4.5495381E-02 3.3470438E+01 1S 1.000 -8.6106229E+02 1.9989831E-05 2.7862042E-03 4.5495078E-02 3.3470637E+01 2S 1.000 -1.0919884E+02 4.0678922E-03 4.8424851E-02 2.0250293E-01 7.4163176E+00 2S 1.000 -1.0919537E+02 4.0674975E-03 4.8423541E-02 2.0250149E-01 7.4162136E+00 2P* 1.000 -9.7557536E+01 2.8365240E-03 3.7458651E-02 1.7465104E-01 7.3796559E+00 2P* 1.000 -9.7550211E+01 2.8365281E-03 3.7459692E-02 1.7465468E-01 7.3794354E+00 2P 2.000 -9.4870110E+01 3.0411676E-03 3.8932464E-02 1.7835061E-01 7.1651180E+00 1.0641974E+03 2P 2.000 -9.4863021E+01 3.0411364E-03 3.8933326E-02 1.7835387E-01 7.1649159E+00 1.0641105E+03 3S 1.000 -1.3958028E+01 2.7373161E-01 4.1262907E-01 5.9821532E-01 2.3943639E+00 3S 1.000 -1.3947532E+01 2.7290488E-01 4.1231947E-01 5.9806970E-01 2.3944380E+00 3P* 1.000 -1.0047617E+01 3.3121220E-01 4.3788339E-01 6.1017778E-01 2.2699129E+00 3P* 1.000 -1.0035599E+01 3.2904872E-01 4.3709924E-01 6.0978990E-01 2.2705821E+00 3P 2.000 -9.6785455E+00 3.5493093E-01 4.5320364E-01 6.2083133E-01 2.2183426E+00 1.4737283E+02 3P 2.000 -9.6663788E+00 3.5233319E-01 4.5227048E-01 6.2036955E-01 2.2191517E+00 1.4744021E+02 3D* 2.000 -2.9986224E+00 8.0766489E-01 5.8266921E-01 6.7782493E-01 1.9125348E+00 1.7221610E+01 3D* 2.000 -2.9794414E+00 7.6512544E-01 5.7242336E-01 6.7329541E-01 1.9193589E+00 1.7325002E+01 3D 3.000 -2.9452538E+00 8.3261749E-01 5.9120294E-01 6.8268210E-01 1.8985513E+00 1.6701395E+01 3D 3.000 -2.9257329E+00 7.8758273E-01 5.8046593E-01 6.7795861E-01 1.9055892E+00 1.6805648E+01 4S 1.000 -1.1175931E+00 3.1146447E+01 4.3461859E+00 1.9439160E+00 6.7648200E-01 4S 1.000 -9.4871985E-01 3.1730881E+01 4.3305619E+00 1.9345826E+00 6.8548621E-01 4P* 1.000 -4.4872623E-01 9.6731917E+01 7.2480115E+00 2.4786461E+00 5.2749917E-01 4P* 0.000 -2.7865917E-01 1.2623533E+02 7.9842727E+00 2.5778115E+00 5.1585827E-01 4P 2.000 -4.2847919E-01 1.0483236E+02 7.5374800E+00 2.5271058E+00 5.1660693E-01 8.1146835E+00 4P 0.000 -2.5897344E-01 1.4036440E+02 8.3935848E+00 2.6413517E+00 5.0285622E-01 7.8428727E+00 TOTAL CHARGE FOR SPIN 1 : 18.0000000009548 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.7651489543793 TOTAL CHARGE FOR SPIN 2 : 15.0000000009549 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.6174816453085 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: 17.999025 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000975 TOTAL ENERGY (RYD): -4521.980948 SUM OF EI:-2.6347208E+03 NUC:-1.0916131E+04 COUL:-7.0407521E+03 V-XC SPIN 1:-1.1047894E+02 E-XC SPIN 1:-8.4909175E+01 V-XC SPIN 2:-1.0750095E+02 E-XC SPIN 2:-8.2641602E+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 0.0130 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 923 RADIAL MESH POINTS REACH UP TO 15.7975822660908 A.U. Ca RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 4.85E-01 2.846583E+00 -5.667621E-01 -3.817468E-01 9.58E-01 -1.00E+00 0.000000E+00 1.002784E+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 2.773621E+00 -5.343066E-01 -4.010594E-01 1.60E-01 1.46E-02 5.312507E-01 5.166802E-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 6.232078E-01 -9.370422E+00 -9.203836E+00 3.82E-01 4.24E-02 5.098694E-01 4.675001E-01 1S -289.99410 -289.99410 2S -30.62452 -30.62452 2P* -24.96600 -24.96600 2P -24.69541 -24.69541 3S -3.48612 -3.48612 3P* -2.09629 -2.09629 3P -2.06751 -2.06751 4S -0.27499 -0.27499 4 350 4 7.73E-03 6.232078E-01 -9.307952E+00 -9.236554E+00 1.30E-02 6.63E-03 7.605548E-01 7.539274E-01 1S -290.10490 -290.10490 2S -30.51800 -30.51800 2P* -24.84856 -24.84856 2P -24.57782 -24.57782 3S -3.45417 -3.45417 3P* -2.06894 -2.06894 3P -2.04060 -2.04060 4S -0.27587 -0.27587 5 350 5 5.00E-03 1.693513E+00 -1.228684E+00 -1.234859E+00 4.73E-03 2.07E-03 7.254280E-01 7.233622E-01 1S -290.18343 -290.18343 2S -30.47370 -30.47370 2P* -24.79983 -24.79983 2P -24.52900 -24.52900 3S -3.45360 -3.45360 3P* -2.06950 -2.06950 3P -2.04128 -2.04128 4S -0.27718 -0.27718 6 350 6 1.03E-03 3.077189E+00 -3.493910E-01 -3.490298E-01 4.31E-03 8.52E-04 8.044420E-01 8.035896E-01 1S -290.22673 -290.22673 2S -30.45619 -30.45619 2P* -24.78335 -24.78335 2P -24.51240 -24.51240 3S -3.46219 -3.46219 3P* -2.07828 -2.07828 3P -2.05007 -2.05007 4S -0.27723 -0.27723 7 350 7 4.19E-04 3.117400E+00 -3.426542E-01 -3.425107E-01 1.86E-03 3.34E-04 8.036966E-01 8.033631E-01 1S -290.23205 -290.23205 2S -30.44889 -30.44889 2P* -24.77674 -24.77674 2P -24.50575 -24.50575 3S -3.45963 -3.45963 3P* -2.07610 -2.07610 3P -2.04791 -2.04791 4S -0.27672 -0.27672 8 350 8 2.63E-04 2.998316E+00 -3.625910E-01 -3.624955E-01 3.93E-04 -1.14E-04 8.154124E-01 8.155262E-01 1S -290.23439 -290.23439 2S -30.45039 -30.45039 2P* -24.77835 -24.77835 2P -24.50736 -24.50736 3S -3.46054 -3.46054 3P* -2.07692 -2.07692 3P -2.04872 -2.04872 4S -0.27681 -0.27681 9 350 9 1.46E-04 2.565764E+00 -4.757937E-01 -4.757243E-01 5.42E-05 2.63E-05 4.932298E-01 4.932035E-01 1S -290.23446 -290.23446 2S -30.45031 -30.45031 2P* -24.77820 -24.77820 2P -24.50722 -24.50722 3S -3.46067 -3.46067 3P* -2.07703 -2.07703 3P -2.04883 -2.04883 4S -0.27681 -0.27681 10 350 10 3.67E-05 3.503790E+00 -2.859411E-01 -2.859516E-01 4.74E-05 2.37E-05 4.450337E-01 4.450100E-01 1S -290.23468 -290.23468 2S -30.45009 -30.45009 2P* -24.77793 -24.77793 2P -24.50695 -24.50695 3S -3.46078 -3.46078 3P* -2.07713 -2.07713 3P -2.04893 -2.04893 4S -0.27681 -0.27681 11 350 11 2.63E-05 3.503790E+00 -2.859450E-01 -2.859525E-01 2.15E-05 5.21E-06 4.289113E-01 4.289061E-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* -2.07713 -2.07713 3P -2.04893 -2.04893 4S -0.27682 -0.27682 12 350 12 3.46E-06 2.667669E+00 -4.377359E-01 -4.377344E-01 1.81E-05 -2.45E-06 5.504603E-01 5.504627E-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* -2.07713 -2.07713 3P -2.04893 -2.04893 4S -0.27682 -0.27682 13 350 13 2.31E-06 2.667669E+00 -4.377353E-01 -4.377343E-01 1.58E-06 1.15E-07 4.159930E-01 4.159928E-01 1S -290.23475 -290.23475 2S -30.45008 -30.45008 2P* -24.77792 -24.77792 2P -24.50694 -24.50694 3S -3.46078 -3.46078 3P* -2.07713 -2.07713 3P -2.04893 -2.04893 4S -0.27682 -0.27682 14 350 14 3.34E-07 2.667669E+00 -4.377343E-01 -4.377342E-01 1.72E-06 1.65E-07 3.393374E-01 3.393373E-01 1S -290.23475 -290.23475 2S -30.45008 -30.45008 2P* -24.77793 -24.77793 2P -24.50695 -24.50695 3S -3.46078 -3.46078 3P* -2.07713 -2.07713 3P -2.04893 -2.04893 4S -0.27682 -0.27682 15 350 15 1.00E-07 2.139338E+00 -7.250062E-01 -7.250061E-01 3.81E-07 5.84E-08 4.029361E-01 4.029360E-01 1S -290.23475 -290.23475 2S -30.45008 -30.45008 2P* -24.77793 -24.77793 2P -24.50695 -24.50695 3S -3.46078 -3.46078 3P* -2.07713 -2.07713 3P -2.04893 -2.04893 4S -0.27682 -0.27682 Ca RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -2.52600 V= -1.01040 FOR SPIN 2 R-MT= 2.50000 R*V= -2.52600 V= -1.01040 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 -3.0450080E+01 4.3862409E-02 1.5713220E-01 3.6415840E-01 4.0551808E+00 2S 1.000 -3.0450080E+01 4.3862409E-02 1.5713220E-01 3.6415840E-01 4.0551808E+00 2P* 1.000 -2.4777928E+01 3.6221951E-02 1.3168745E-01 3.2605813E-01 3.9793754E+00 2P* 1.000 -2.4777928E+01 3.6221951E-02 1.3168745E-01 3.2605813E-01 3.9793754E+00 2P 2.000 -2.4506946E+01 3.7193910E-02 1.3360069E-01 3.2859380E-01 3.9376430E+00 1.8425457E+02 2P 2.000 -2.4506946E+01 3.7193910E-02 1.3360069E-01 3.2859380E-01 3.9376430E+00 1.8425457E+02 3S 1.000 -3.4607838E+00 3.8865655E+00 1.5427004E+00 1.1560001E+00 1.2103444E+00 3S 1.000 -3.4607838E+00 3.8865655E+00 1.5427004E+00 1.1560001E+00 1.2103444E+00 3P* 1.000 -2.0771265E+00 6.3813123E+00 1.8918092E+00 1.2657990E+00 1.0826137E+00 3P* 1.000 -2.0771265E+00 6.3813123E+00 1.8918092E+00 1.2657990E+00 1.0826137E+00 3P 2.000 -2.0489283E+00 6.5456594E+00 1.9156136E+00 1.2737267E+00 1.0742717E+00 1.9304276E+01 3P 2.000 -2.0489283E+00 6.5456594E+00 1.9156136E+00 1.2737267E+00 1.0742717E+00 1.9304276E+01 4S 1.000 -2.7681918E-01 5.6319793E+02 1.8550876E+01 4.0202695E+00 3.2072701E-01 4S 1.000 -2.7681918E-01 5.6319793E+02 1.8550876E+01 4.0202695E+00 3.2072701E-01 TOTAL CHARGE FOR SPIN 1 : 10.0000000000728 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 9.03871353333841 TOTAL CHARGE FOR SPIN 2 : 10.0000000000728 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 9.03871353333840 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): -1360.659410 SUM OF EI:-8.0877848E+02 NUC:-3.2330798E+03 COUL:-2.0869715E+03 V-XC SPIN 1:-4.6580734E+01 E-XC SPIN 1:-3.5994101E+01 V-XC SPIN 2:-4.6580734E+01 E-XC SPIN 2:-3.5994101E+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