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 16.1066187794510 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.33E+00 1.935535E+00 -1.209166E+00 -5.193769E-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 7.49E-01 2.118742E+00 -8.374661E-01 -4.787578E-01 4.23E-01 8.45E-02 6.106885E-01 5.261399E-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 1.814454E+00 -8.432430E-01 -7.723881E-01 6.01E-01 9.85E-02 6.121858E-01 5.136637E-01 1S -513.90494 -513.90298 2S -59.90261 -59.85336 2P* -51.48611 -51.44906 2P -50.57490 -50.53676 3S -6.93662 -6.79181 3P* -4.51030 -4.36632 3P -4.39779 -4.25408 3D* -0.59513 -0.45923 3D -0.58419 -0.44848 4S -0.40368 -0.33539 4 350 4 6.66E-02 2.506230E+00 -3.840699E-01 -4.114888E-01 4.90E-01 -4.48E-02 1.571504E-01 2.019518E-01 1S -513.82154 -513.82081 2S -59.81799 -59.74737 2P* -51.48100 -51.42864 2P -50.56619 -50.51224 3S -6.70760 -6.52323 3P* -4.29234 -4.11009 3P -4.18022 -3.99868 3D* -0.40182 -0.23865 3D -0.39146 -0.22882 4S -0.35257 -0.28383 5 350 5 8.12E-03 1.041054E+00 -3.169891E+00 -3.144344E+00 3.59E-01 -2.06E-02 8.341270E-01 8.546989E-01 1S -514.15180 -514.15104 2S -60.02979 -59.95612 2P* -51.71902 -51.66433 2P -50.80247 -50.74615 3S -6.81700 -6.63166 3P* -4.40028 -4.21707 3P -4.28717 -4.10473 3D* -0.48778 -0.32141 3D -0.47695 -0.31103 4S -0.37464 -0.30468 6 350 6 1.14E-02 2.410949E+00 -4.275368E-01 -4.324806E-01 7.27E-02 7.67E-03 8.505658E-01 8.428966E-01 1S -514.07754 -514.07680 2S -59.99476 -59.91811 2P* -51.68353 -51.62655 2P -50.76709 -50.70842 3S -6.78699 -6.59999 3P* -4.37117 -4.18649 3P -4.25846 -4.07460 3D* -0.46515 -0.29859 3D -0.45447 -0.28841 4S -0.37242 -0.30324 7 350 7 2.37E-03 2.410949E+00 -4.293908E-01 -4.304103E-01 3.31E-02 -1.95E-03 4.989259E-01 5.008801E-01 1S -514.10060 -514.09986 2S -60.02655 -59.94831 2P* -51.71752 -51.65930 2P -50.80095 -50.74103 3S -6.79994 -6.61217 3P* -4.38370 -4.19830 3P -4.27091 -4.08637 3D* -0.47550 -0.30819 3D -0.46476 -0.29795 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.380000E+00 -4.416506E-01 -4.427032E-01 5.88E-03 9.16E-04 8.488646E-01 8.479485E-01 1S -514.09656 -514.09582 2S -60.02910 -59.94972 2P* -51.72123 -51.66213 2P -50.80462 -50.74379 3S -6.79787 -6.60949 3P* -4.38175 -4.19579 3P -4.26901 -4.08392 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.78E-04 2.410949E+00 -4.301567E-01 -4.305776E-01 3.75E-03 5.92E-04 2.027098E-01 2.021176E-01 1S -514.09970 -514.09895 2S -60.03548 -59.95539 2P* -51.72889 -51.66924 2P -50.81222 -50.75083 3S -6.79952 -6.61074 3P* -4.38341 -4.19709 3P -4.27066 -4.08523 3D* -0.47534 -0.30753 3D -0.46461 -0.29732 4S -0.37632 -0.30776 10 350 10 3.62E-04 2.289518E+00 -4.804111E-01 -4.805851E-01 3.31E-04 -1.86E-04 5.229091E-01 5.230947E-01 1S -514.09658 -514.09582 2S -60.03883 -59.95804 2P* -51.73217 -51.67198 2P -50.81552 -50.75357 3S -6.79976 -6.61069 3P* -4.38355 -4.19698 3P -4.27082 -4.08515 3D* -0.47550 -0.30752 3D -0.46477 -0.29730 4S -0.37638 -0.30778 11 350 11 1.25E-04 2.743455E+00 -3.645777E-01 -3.645320E-01 5.08E-04 1.49E-04 8.348314E-01 8.346828E-01 1S -514.09530 -514.09454 2S -60.04152 -59.96011 2P* -51.73509 -51.67443 2P -50.81843 -50.75600 3S -6.79995 -6.61041 3P* -4.38372 -4.19672 3P -4.27099 -4.08491 3D* -0.47565 -0.30736 3D -0.46492 -0.29715 4S -0.37639 -0.30778 12 350 12 1.29E-04 2.743455E+00 -3.645606E-01 -3.645137E-01 2.09E-04 -2.30E-05 4.859716E-01 4.859946E-01 1S -514.09522 -514.09446 2S -60.04172 -59.96027 2P* -51.73528 -51.67459 2P -50.81862 -50.75616 3S -6.80003 -6.61048 3P* -4.38380 -4.19678 3P -4.27107 -4.08497 3D* -0.47572 -0.30743 3D -0.46499 -0.29721 4S -0.37638 -0.30777 13 350 13 6.59E-05 2.743455E+00 -3.645430E-01 -3.645190E-01 2.31E-04 1.61E-05 8.435588E-01 8.435427E-01 1S -514.09508 -514.09431 2S -60.04159 -59.96013 2P* -51.73515 -51.67445 2P -50.81849 -50.75602 3S -6.79997 -6.61039 3P* -4.38374 -4.19670 3P -4.27101 -4.08489 3D* -0.47567 -0.30736 3D -0.46494 -0.29714 4S -0.37634 -0.30775 14 350 14 1.96E-05 2.743455E+00 -3.645259E-01 -3.645188E-01 3.02E-05 -3.33E-06 1.737302E-01 1.737335E-01 1S -514.09507 -514.09431 2S -60.04158 -59.96012 2P* -51.73514 -51.67444 2P -50.81848 -50.75601 3S -6.79998 -6.61038 3P* -4.38375 -4.19669 3P -4.27102 -4.08487 3D* -0.47567 -0.30735 3D -0.46494 -0.29713 4S -0.37634 -0.30775 15 350 15 6.19E-06 2.442300E+00 -4.189941E-01 -4.189967E-01 5.70E-05 6.56E-06 8.476734E-01 8.476668E-01 1S -514.09506 -514.09430 2S -60.04157 -59.96009 2P* -51.73512 -51.67441 2P -50.81846 -50.75598 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27102 -4.08485 3D* -0.47568 -0.30733 3D -0.46494 -0.29712 4S -0.37634 -0.30776 16 350 16 2.32E-06 2.442300E+00 -4.189951E-01 -4.189961E-01 1.25E-05 -1.55E-06 8.572908E-01 8.572924E-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 -4.19667 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 17 350 17 2.62E-06 2.442300E+00 -4.189956E-01 -4.189967E-01 9.69E-06 1.10E-06 8.346676E-01 8.346665E-01 1S -514.09504 -514.09428 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 18 350 18 9.91E-07 2.442300E+00 -4.189960E-01 -4.189964E-01 3.96E-06 -3.48E-07 8.879483E-01 8.879487E-01 1S -514.09504 -514.09428 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 19 350 19 6.78E-07 2.442300E+00 -4.189962E-01 -4.189965E-01 1.43E-06 2.22E-07 8.391979E-01 8.391977E-01 1S -514.09504 -514.09428 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 20 350 20 2.24E-07 2.708239E+00 -3.740809E-01 -3.740809E-01 5.57E-07 -1.33E-07 5.764119E-01 5.764120E-01 1S -514.09504 -514.09428 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 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 21 350 21 1.37E-07 2.474058E+00 -4.485151E-01 -4.485150E-01 3.56E-07 5.68E-08 8.346663E-01 8.346663E-01 1S -514.09504 -514.09428 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 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 Fe RHFS FOR SPIN 1 R-MT= 2.38000 R*V= -2.30929 V= -0.97029 FOR SPIN 2 R-MT= 2.38000 R*V= -2.10592 V= -0.88484 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 -5.1409428E+02 5.4315658E-05 4.5953034E-03 5.8452753E-02 2.5978951E+01 2S 1.000 -6.0041559E+01 1.2377717E-02 8.4141814E-02 2.6683477E-01 5.5779533E+00 2S 1.000 -5.9960081E+01 1.2325569E-02 8.3982049E-02 2.6659637E-01 5.5831798E+00 2P* 1.000 -5.1735114E+01 9.2072499E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674398E+01 9.1567137E-03 6.6982779E-02 2.3328533E-01 5.5285050E+00 2P 2.000 -5.0818454E+01 9.6162873E-03 6.8772358E-02 2.3658611E-01 5.4253576E+00 4.6886462E+02 2P 2.000 -5.0755970E+01 9.5627398E-03 6.8602319E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02 3S 1.000 -6.7999952E+00 9.4835776E-01 7.6227683E-01 8.1216227E-01 1.7478565E+00 3S 1.000 -6.6103505E+00 9.5732552E-01 7.6511675E-01 8.1357008E-01 1.7437205E+00 3P* 1.000 -4.3837617E+00 1.3220740E+00 8.6263456E-01 8.5438303E-01 1.6171013E+00 3P* 1.000 -4.1966628E+00 1.3460979E+00 8.6850996E-01 8.5697192E-01 1.6118424E+00 3P 2.000 -4.2710303E+00 1.3837109E+00 8.8210684E-01 8.6395440E-01 1.5943377E+00 5.8047686E+01 3P 2.000 -4.0848511E+00 1.4097403E+00 8.8831904E-01 8.6665852E-01 1.5890111E+00 5.7572376E+01 3D* 2.000 -4.7568283E-01 1.1479196E+01 1.8959585E+00 1.1744479E+00 1.1861878E+00 4.7829798E+00 3D* 2.000 -3.0733220E-01 1.7599376E+01 2.1961065E+00 1.2422659E+00 1.1514577E+00 4.5574222E+00 3D 2.500 -4.6494908E-01 1.1889158E+01 1.9250305E+00 1.1825819E+00 1.1792877E+00 4.6874380E+00 3D 0.000 -2.9711795E-01 1.8489264E+01 2.2410779E+00 1.2532687E+00 1.1436626E+00 4.4594325E+00 4S 1.000 -3.7634234E-01 2.0349821E+02 1.0753931E+01 3.0347135E+00 4.2931962E-01 4S 0.500 -3.0775825E-01 2.6234617E+02 1.2030239E+01 3.1978459E+00 4.0759065E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002710 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5155105799272 TOTAL CHARGE FOR SPIN 2 : 11.5000000002712 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9655378546853 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: 11.999111 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000889 TOTAL ENERGY (RYD): -2545.132858 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 0.0128 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* 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 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 1.46E+00 1.954424E+00 -1.264761E+00 -5.144221E-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 7.69E-01 2.192372E+00 -8.167622E-01 -4.617882E-01 4.16E-01 1.27E-01 6.715984E-01 5.442494E-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 8.10E-02 2.490886E+00 -4.352573E-01 -4.026456E-01 6.12E-01 1.13E-01 6.317576E-01 5.187170E-01 1S -858.57153 -858.56296 2S -108.94383 -108.93863 2P* -97.08552 -97.07692 2P -94.43107 -94.42266 3S -14.26599 -14.25429 3P* -10.33811 -10.32511 3P -9.96910 -9.95608 3D* -3.31585 -3.29722 3D -3.26209 -3.24320 4S -1.18178 -1.02576 4P* -0.49176 -0.33523 4P -0.47027 -0.31422 4 350 4 1.06E-02 3.055323E+00 -3.247560E-01 -3.282191E-01 1.86E-01 2.07E-02 5.457603E-01 5.250685E-01 1S -860.56670 -860.55809 2S -108.98473 -108.98002 2P* -97.19198 -97.18357 2P -94.51737 -94.50918 3S -13.98540 -13.97427 3P* -10.06442 -10.05189 3P -9.69506 -9.68245 3D* -3.03672 -3.01753 3D -2.98341 -2.96391 4S -1.11428 -0.94554 4P* -0.44481 -0.27529 4P -0.42461 -0.25568 5 350 5 6.31E-03 3.055323E+00 -3.260547E-01 -3.281251E-01 9.60E-03 -3.26E-03 3.331596E-01 3.364191E-01 1S -861.15980 -861.15015 2S -109.08688 -109.08153 2P* -97.43448 -97.42388 2P -94.74743 -94.73714 3S -13.96232 -13.95136 3P* -10.05608 -10.04354 3P -9.68602 -9.67338 3D* -3.00831 -2.98912 3D -2.95498 -2.93546 4S -1.11461 -0.94593 4P* -0.44636 -0.27698 4P -0.42610 -0.25733 6 350 6 2.25E-03 1.218688E+00 -2.400300E+00 -2.405702E+00 4.41E-03 1.09E-03 9.985851E-01 9.974994E-01 1S -861.10874 -861.10005 2S -109.17595 -109.17217 2P* -97.53079 -97.52280 2P -94.84334 -94.83561 3S -13.95467 -13.94414 3P* -10.04485 -10.03278 3P -9.67561 -9.66341 3D* -2.99640 -2.97729 3D -2.94305 -2.92360 4S -1.11637 -0.94755 4P* -0.44810 -0.27811 4P -0.42789 -0.25846 7 350 7 9.99E-04 1.332601E+00 -1.972688E+00 -1.974661E+00 3.47E-03 -5.70E-04 5.653867E-01 5.659569E-01 1S -861.08177 -861.07344 2S -109.20414 -109.20062 2P* -97.56370 -97.55633 2P -94.87615 -94.86902 3S -13.95898 -13.94845 3P* -10.04857 -10.03653 3P -9.67943 -9.66725 3D* -2.99932 -2.98013 3D -2.94593 -2.92641 4S -1.11779 -0.94900 4P* -0.44908 -0.27904 4P -0.42885 -0.25936 8 350 8 4.70E-04 1.203230E+00 -2.474260E+00 -2.475425E+00 8.00E-04 1.64E-04 9.967802E-01 9.966164E-01 1S -861.06635 -861.05799 2S -109.19657 -109.19304 2P* -97.55574 -97.54835 2P -94.86831 -94.86116 3S -13.95735 -13.94683 3P* -10.04708 -10.03503 3P -9.67799 -9.66580 3D* -2.99809 -2.97889 3D -2.94472 -2.92518 4S -1.11764 -0.94879 4P* -0.44889 -0.27883 4P -0.42865 -0.25915 9 350 9 1.66E-04 2.459291E+00 -4.302585E-01 -4.301870E-01 3.22E-04 -1.30E-04 6.885480E-01 6.886778E-01 1S -861.06957 -861.06122 2S -109.19788 -109.19438 2P* -97.55687 -97.54951 2P -94.86943 -94.86231 3S -13.95781 -13.94730 3P* -10.04748 -10.03544 3P -9.67840 -9.66621 3D* -2.99849 -2.97929 3D -2.94513 -2.92559 4S -1.11768 -0.94884 4P* -0.44880 -0.27876 4P -0.42856 -0.25907 10 350 10 6.95E-05 3.055323E+00 -3.282149E-01 -3.282377E-01 5.16E-04 5.36E-05 6.278354E-01 6.277818E-01 1S -861.07044 -861.06210 2S -109.19869 -109.19520 2P* -97.55739 -97.55005 2P -94.86996 -94.86286 3S -13.95795 -13.94745 3P* -10.04756 -10.03553 3P -9.67848 -9.66630 3D* -2.99858 -2.97939 3D -2.94521 -2.92568 4S -1.11756 -0.94868 4P* -0.44869 -0.27862 4P -0.42844 -0.25894 11 350 11 3.09E-05 3.055323E+00 -3.282253E-01 -3.282354E-01 1.06E-04 8.69E-06 1.006563E+00 1.006554E+00 1S -861.07034 -861.06200 2S -109.19865 -109.19518 2P* -97.55732 -97.55000 2P -94.86990 -94.86281 3S -13.95797 -13.94747 3P* -10.04756 -10.03554 3P -9.67849 -9.66632 3D* -2.99858 -2.97940 3D -2.94521 -2.92570 4S -1.11758 -0.94871 4P* -0.44871 -0.27865 4P -0.42847 -0.25896 12 350 12 7.45E-06 3.055323E+00 -3.282331E-01 -3.282356E-01 3.35E-05 2.42E-06 1.655217E-01 1.655192E-01 1S -861.07046 -861.06212 2S -109.19873 -109.19527 2P* -97.55742 -97.55009 2P -94.86999 -94.86290 3S -13.95802 -13.94752 3P* -10.04761 -10.03559 3P -9.67854 -9.66637 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 13 350 13 2.09E-06 3.055323E+00 -3.282356E-01 -3.282363E-01 4.21E-06 1.28E-06 8.343457E-01 8.343444E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55753 -97.55021 2P -94.87011 -94.86302 3S -13.95802 -13.94753 3P* -10.04761 -10.03560 3P -9.67854 -9.66637 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 14 350 14 6.25E-07 2.428096E+00 -4.446963E-01 -4.446965E-01 3.96E-06 4.21E-07 4.230733E-01 4.230729E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55754 -97.55022 2P -94.87012 -94.86303 3S -13.95803 -13.94754 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99863 -2.97944 3D -2.94526 -2.92574 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 15 350 15 5.00E-07 2.397298E+00 -4.596870E-01 -4.596872E-01 1.18E-06 -2.48E-07 3.781890E-01 3.781892E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55753 -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 16 350 16 2.09E-07 8.970934E-01 -4.796600E+00 -4.796601E+00 7.80E-07 -1.06E-07 6.455969E-01 6.455971E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55753 -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 1.32E-07 3.055323E+00 -3.282362E-01 -3.282361E-01 1.11E-07 -3.28E-08 6.432203E-01 6.432203E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55753 -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= 2.11000 R*V= -3.22283 V= -1.52741 FOR SPIN 2 R-MT= 2.11000 R*V= -2.70021 V= -1.27972 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 -9.7557535E+01 2.8365240E-03 3.7458652E-02 1.7465104E-01 7.3796559E+00 2P* 1.000 -9.7550210E+01 2.8365281E-03 3.7459692E-02 1.7465468E-01 7.3794354E+00 2P 2.000 -9.4870109E+01 3.0411676E-03 3.8932465E-02 1.7835061E-01 7.1651180E+00 1.0641974E+03 2P 2.000 -9.4863020E+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 2.3943640E+00 3S 1.000 -1.3947532E+01 2.7290489E-01 4.1231947E-01 5.9806970E-01 2.3944379E+00 3P* 1.000 -1.0047618E+01 3.3121220E-01 4.3788338E-01 6.1017778E-01 2.2699129E+00 3P* 1.000 -1.0035599E+01 3.2904873E-01 4.3709925E-01 6.0978990E-01 2.2705821E+00 3P 2.000 -9.6785456E+00 3.5493093E-01 4.5320363E-01 6.2083133E-01 2.2183426E+00 1.4737284E+02 3P 2.000 -9.6663787E+00 3.5233320E-01 4.5227048E-01 6.2036955E-01 2.2191517E+00 1.4744021E+02 3D* 2.000 -2.9986225E+00 8.0766482E-01 5.8266919E-01 6.7782492E-01 1.9125349E+00 1.7221611E+01 3D* 2.000 -2.9794415E+00 7.6512547E-01 5.7242337E-01 6.7329541E-01 1.9193589E+00 1.7325002E+01 3D 3.000 -2.9452539E+00 8.3261742E-01 5.9120292E-01 6.8268209E-01 1.8985513E+00 1.6701396E+01 3D 3.000 -2.9257330E+00 7.8758275E-01 5.8046594E-01 6.7795862E-01 1.9055892E+00 1.6805647E+01 4S 1.000 -1.1175931E+00 3.1146448E+01 4.3461859E+00 1.9439160E+00 6.7648199E-01 4S 1.000 -9.4871995E-01 3.1730879E+01 4.3305618E+00 1.9345825E+00 6.8548621E-01 4P* 1.000 -4.4872625E-01 9.6731653E+01 7.2480101E+00 2.4786460E+00 5.2749917E-01 4P* 0.000 -2.7865924E-01 1.2623116E+02 7.9842509E+00 2.5778100E+00 5.1585836E-01 4P 2.000 -4.2847921E-01 1.0483264E+02 7.5374827E+00 2.5271060E+00 5.1660691E-01 8.1146830E+00 4P 0.000 -2.5897354E-01 1.4036762E+02 8.3936213E+00 2.6413548E+00 5.0285603E-01 7.8428689E+00 TOTAL CHARGE FOR SPIN 1 : 18.0000000009546 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.8234427361467 TOTAL CHARGE FOR SPIN 2 : 15.0000000009547 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.6340146736320 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: 17.999188 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000812 TOTAL ENERGY (RYD): -4521.980946 SUM OF EI:-2.6347208E+03 NUC:-1.0916131E+04 COUL:-7.0407521E+03 V-XC SPIN 1:-1.1047895E+02 E-XC SPIN 1:-8.4909176E+01 V-XC SPIN 2:-1.0750095E+02 E-XC SPIN 2:-8.2641601E+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 K 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 0.0019/19 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -9.0250000E+01 1S 1.000 -9.0250000E+01 2S 1.000 -2.2562500E+01 2S 1.000 -2.2562500E+01 2P* 1.000 -2.2562500E+01 2P* 1.000 -2.2562500E+01 2P 2.000 -2.2562500E+01 2P 2.000 -2.2562500E+01 3S 1.000 -1.0027778E+01 3S 1.000 -1.0027778E+01 3P* 1.000 -1.0027778E+01 3P* 1.000 -1.0027778E+01 3P 2.000 -1.0027778E+01 3P 2.000 -1.0027778E+01 4S 1.000 -5.6406250E+00 N 4S 0.000 -5.6406250E+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. K RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.70E-01 2.435921E+00 -7.343556E-01 -4.148853E-01 9.58E-01 -1.00E+00 0.000000E+00 1.019661E+00 1S -253.84012 -253.84012 2S -26.47947 -26.47947 2P* -21.50513 -21.50513 2P -21.29825 -21.29825 3S -3.14732 -3.14732 3P* -1.97050 -1.97050 3P -1.95094 -1.95094 4S -0.47422 -0.47422 2 350 2 5.04E-01 2.500000E+00 -6.081003E-01 -4.042055E-01 2.76E-01 4.08E-02 4.665978E-01 4.257510E-01 1S -255.38165 -255.38094 2S -26.27752 -26.27678 2P* -21.22330 -21.22256 2P -21.01448 -21.01373 3S -2.93769 -2.93496 3P* -1.75587 -1.75240 3P -1.73643 -1.73292 4S -0.36778 -0.34332 3 350 3 1.84E-02 2.167294E+00 -6.207136E-01 -6.095221E-01 6.69E-01 8.73E-02 4.718478E-01 3.845475E-01 1S -258.88843 -258.88793 2S -26.03013 -26.02910 2P* -20.78842 -20.78745 2P -20.57576 -20.57480 3S -2.62105 -2.61649 3P* -1.41788 -1.41145 3P -1.39818 -1.39166 4S -0.18842 -0.11355 4 350 4 1.03E-02 2.773621E+00 -3.622213E-01 -3.659818E-01 5.52E-02 8.62E-03 3.776989E-01 3.690763E-01 1S -258.78902 -258.78809 2S -25.92987 -25.92901 2P* -20.68223 -20.68148 2P -20.46982 -20.46907 3S -2.58145 -2.57730 3P* -1.38183 -1.37557 3P -1.36235 -1.35598 4S -0.18385 -0.10728 5 350 5 5.52E-03 2.773621E+00 -3.636315E-01 -3.656511E-01 1.89E-02 -1.20E-03 6.633388E-01 6.645422E-01 1S -258.82518 -258.82429 2S -25.95794 -25.95698 2P* -20.71269 -20.71182 2P -20.50017 -20.49930 3S -2.59097 -2.58671 3P* -1.39049 -1.38418 3P -1.37096 -1.36454 4S -0.18553 -0.10930 6 350 6 7.27E-04 3.837132E+00 -1.898199E-01 -1.890933E-01 2.14E-02 1.19E-03 1.082917E-01 1.071047E-01 1S -258.83667 -258.83579 2S -25.96441 -25.96343 2P* -20.71969 -20.71880 2P -20.50713 -20.50624 3S -2.59362 -2.58939 3P* -1.39303 -1.38674 3P -1.37348 -1.36710 4S -0.18701 -0.11165 7 350 7 5.26E-04 3.837132E+00 -1.895474E-01 -1.890210E-01 5.19E-04 -9.33E-05 8.036568E-01 8.037501E-01 1S -258.84096 -258.84009 2S -25.96575 -25.96477 2P* -20.72100 -20.72012 2P -20.50843 -20.50755 3S -2.59429 -2.59012 3P* -1.39360 -1.38737 3P -1.37406 -1.36772 4S -0.18699 -0.11170 8 350 8 6.23E-05 4.094479E+00 -1.702371E-01 -1.701748E-01 7.44E-04 -9.27E-05 1.466318E-01 1.467245E-01 1S -258.84154 -258.84067 2S -25.96568 -25.96471 2P* -20.72083 -20.71995 2P -20.50827 -20.50739 3S -2.59431 -2.59016 3P* -1.39360 -1.38739 3P -1.37406 -1.36774 4S -0.18692 -0.11162 9 350 9 2.90E-05 1.807093E+00 -9.586998E-01 -9.586719E-01 1.35E-04 -1.54E-05 1.413152E-01 1.413306E-01 1S -258.84174 -258.84087 2S -25.96545 -25.96448 2P* -20.72059 -20.71972 2P -20.50803 -20.50715 3S -2.59426 -2.59012 3P* -1.39356 -1.38735 3P -1.37401 -1.36770 4S -0.18691 -0.11161 10 350 10 1.64E-05 1.878865E+00 -8.726117E-01 -8.725974E-01 8.99E-06 -7.36E-06 7.847759E-01 7.847833E-01 1S -258.84190 -258.84103 2S -25.96549 -25.96452 2P* -20.72063 -20.71976 2P -20.50807 -20.50719 3S -2.59426 -2.59013 3P* -1.39355 -1.38735 3P -1.37401 -1.36771 4S -0.18691 -0.11161 11 350 11 5.84E-06 1.340595E+00 -1.923445E+00 -1.923434E+00 1.64E-05 3.39E-06 3.441311E-01 3.441277E-01 1S -258.84185 -258.84097 2S -25.96546 -25.96450 2P* -20.72061 -20.71973 2P -20.50804 -20.50716 3S -2.59425 -2.59011 3P* -1.39354 -1.38733 3P -1.37399 -1.36768 4S -0.18691 -0.11160 12 350 12 3.75E-06 4.601973E+00 -1.272723E-01 -1.272760E-01 6.10E-06 1.66E-06 6.037924E-01 6.037908E-01 1S -258.84180 -258.84092 2S -25.96542 -25.96445 2P* -20.72056 -20.71969 2P -20.50800 -20.50712 3S -2.59424 -2.59011 3P* -1.39353 -1.38733 3P -1.37399 -1.36768 4S -0.18691 -0.11160 13 350 13 1.09E-06 4.662110E+00 -1.692713E-01 -1.692702E-01 1.11E-05 6.97E-07 1.259121E-01 1.259114E-01 1S -258.84181 -258.84094 2S -25.96543 -25.96446 2P* -20.72057 -20.71970 2P -20.50801 -20.50713 3S -2.59425 -2.59011 3P* -1.39354 -1.38733 3P -1.37399 -1.36768 4S -0.18691 -0.11161 14 350 14 7.50E-07 4.662110E+00 -1.692709E-01 -1.692701E-01 1.19E-06 -1.93E-07 1.697336E-01 1.697338E-01 1S -258.84181 -258.84094 2S -25.96543 -25.96446 2P* -20.72057 -20.71970 2P -20.50801 -20.50713 3S -2.59425 -2.59011 3P* -1.39354 -1.38733 3P -1.37399 -1.36768 4S -0.18691 -0.11161 15 350 15 4.60E-07 4.542613E+00 -1.760991E-01 -1.760996E-01 1.02E-06 -8.24E-08 1.637820E-01 1.637821E-01 1S -258.84181 -258.84094 2S -25.96543 -25.96446 2P* -20.72057 -20.71970 2P -20.50801 -20.50713 3S -2.59425 -2.59011 3P* -1.39354 -1.38733 3P -1.37399 -1.36768 4S -0.18691 -0.11161 16 350 16 3.25E-07 4.784750E+00 -1.620607E-01 -1.620603E-01 4.77E-08 -9.75E-09 4.838081E-01 4.838081E-01 1S -258.84181 -258.84094 2S -25.96543 -25.96446 2P* -20.72057 -20.71970 2P -20.50801 -20.50713 3S -2.59425 -2.59011 3P* -1.39354 -1.38733 3P -1.37399 -1.36768 4S -0.18691 -0.11161 K RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -2.28151 V= -0.91260 FOR SPIN 2 R-MT= 2.50000 R*V= -2.18110 V= -0.87244 K RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.5884181E+02 2.0136152E-04 8.8367949E-03 8.1047621E-02 1.8716455E+01 1S 1.000 -2.5884094E+02 2.0136237E-04 8.8368273E-03 8.1047801E-02 1.8716406E+01 2S 1.000 -2.5965427E+01 5.6614480E-02 1.7809264E-01 3.8751070E-01 3.8060188E+00 2S 1.000 -2.5964463E+01 5.6609459E-02 1.7808815E-01 3.8750759E-01 3.8060204E+00 2P* 1.000 -2.0720573E+01 4.8005016E-02 1.5106228E-01 3.4888623E-01 3.7261793E+00 2P* 1.000 -2.0719701E+01 4.7998863E-02 1.5105601E-01 3.4888095E-01 3.7262082E+00 2P 2.000 -2.0508009E+01 4.9181310E-02 1.5305998E-01 3.5135102E-01 3.6908621E+00 1.5284936E+02 2P 2.000 -2.0507133E+01 4.9174876E-02 1.5305344E-01 3.5134553E-01 3.6908917E+00 1.5285190E+02 3S 1.000 -2.5942481E+00 5.8110257E+00 1.8673164E+00 1.2693850E+00 1.0987125E+00 3S 1.000 -2.5901121E+00 5.7607981E+00 1.8617389E+00 1.2678387E+00 1.0996645E+00 3P* 1.000 -1.3935372E+00 1.1091249E+01 2.4415329E+00 1.4317292E+00 9.5866612E-01 3P* 1.000 -1.3873307E+00 1.0805271E+01 2.4198248E+00 1.4264616E+00 9.6126501E-01 3P 2.000 -1.3739906E+00 1.1382453E+01 2.4723116E+00 1.4406321E+00 9.5159656E-01 1.4158723E+01 3P 2.000 -1.3676837E+00 1.1080610E+01 2.4496960E+00 1.4351754E+00 9.5425660E-01 1.4232099E+01 4S 1.000 -1.8690637E-01 1.3003350E+03 2.7987610E+01 4.9286891E+00 2.5831313E-01 4S 0.000 -1.1160514E-01 1.0259418E+03 2.4214369E+01 4.5679932E+00 2.8261656E-01 TOTAL CHARGE FOR SPIN 1 : 10.0000000000564 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 8.85855373030034 TOTAL CHARGE FOR SPIN 2 : 9.00000000005637 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 8.80555470598856 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): -1204.191278 SUM OF EI:-7.0671868E+02 NUC:-2.8670666E+03 COUL:-1.8329068E+03 V-XC SPIN 1:-4.3341353E+01 E-XC SPIN 1:-3.3500625E+01 V-XC SPIN 2:-4.3013753E+01 E-XC SPIN 2:-3.3247156E+01 K 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