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 Se 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 0.0034/34 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.8900000E+02 1S 1.000 -2.8900000E+02 2S 1.000 -7.2250000E+01 2S 1.000 -7.2250000E+01 2P* 1.000 -7.2250000E+01 2P* 1.000 -7.2250000E+01 2P 2.000 -7.2250000E+01 2P 2.000 -7.2250000E+01 3S 1.000 -3.2111111E+01 3S 1.000 -3.2111111E+01 3P* 1.000 -3.2111111E+01 3P* 1.000 -3.2111111E+01 3P 2.000 -3.2111111E+01 3P 2.000 -3.2111111E+01 3D* 2.000 -3.2111111E+01 N 3D* 2.000 -3.2111111E+01 N 3D 3.000 -3.2111111E+01 N 3D 3.000 -3.2111111E+01 N 4S 1.000 -1.8062500E+01 N 4S 1.000 -1.8062500E+01 N 4P* 1.000 -1.8062500E+01 N 4P* 1.000 -1.8062500E+01 N 4P 2.000 -1.8062500E+01 N 4P 0.000 -1.8062500E+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. Se RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.34E+00 2.056812E+00 -1.150686E+00 -4.923082E-01 9.57E-01 -1.00E+00 0.000000E+00 1.004423E+00 1S -908.32694 -908.32694 2S -120.22037 -120.22037 2P* -108.14205 -108.14205 2P -105.18050 -105.18050 3S -19.33562 -19.33562 3P* -15.21795 -15.21795 3P -14.76914 -14.76914 3D* -7.68117 -7.68117 3D -7.60828 -7.60828 4S -2.62311 -2.62311 4P* -1.61541 -1.61541 4P -1.56270 -1.56270 2 350 2 7.10E-01 2.307226E+00 -7.484928E-01 -4.377895E-01 3.82E-01 1.16E-01 6.795249E-01 5.633329E-01 1S -910.29728 -910.29332 2S -118.30965 -118.30701 2P* -106.20251 -106.19830 2P -103.20926 -103.20514 3S -17.39088 -17.38540 3P* -13.26298 -13.25685 3P -12.82889 -12.82272 3D* -5.69951 -5.69193 3D -5.63180 -5.62415 4S -1.93735 -1.89375 4P* -1.04488 -1.00389 4P -1.00573 -0.96511 3 350 3 9.03E-02 2.588128E+00 -4.218470E-01 -3.869005E-01 5.19E-01 9.85E-02 6.474307E-01 5.489370E-01 1S -916.37169 -916.36552 2S -117.84336 -117.83939 2P* -105.45905 -105.45260 2P -102.42523 -102.41892 3S -15.99115 -15.98222 3P* -11.81736 -11.80753 3P -11.38579 -11.37595 3D* -4.26564 -4.25278 3D -4.19967 -4.18665 4S -1.38610 -1.28527 4P* -0.59325 -0.49333 4P -0.56412 -0.46467 4 350 4 5.76E-03 3.427304E+00 -2.185896E-01 -2.243462E-01 1.41E-01 1.79E-02 5.793333E-01 5.614440E-01 1S -918.29817 -918.29161 2S -117.87193 -117.86802 2P* -105.56362 -105.55694 2P -102.50817 -102.50166 3S -15.71149 -15.70240 3P* -11.54537 -11.53530 3P -11.11345 -11.10335 3D* -3.98260 -3.96899 3D -3.91701 -3.90321 4S -1.31025 -1.19914 4P* -0.53628 -0.42632 4P -0.50856 -0.39918 5 350 5 3.74E-03 3.383831E+00 -2.284036E-01 -2.321402E-01 9.60E-03 -3.28E-03 3.104990E-01 3.137822E-01 1S -918.87318 -918.86643 2S -117.96654 -117.96276 2P* -105.80953 -105.80279 2P -102.74024 -102.73368 3S -15.68122 -15.67223 3P* -11.53103 -11.52101 3P -11.09839 -11.08834 3D* -3.94522 -3.93155 3D -3.87961 -3.86574 4S -1.30849 -1.19676 4P* -0.53648 -0.42615 4P -0.50875 -0.39901 6 350 6 1.87E-03 1.742301E+00 -1.165285E+00 -1.167472E+00 4.20E-03 -9.92E-04 3.995796E-01 4.005714E-01 1S -918.81981 -918.81303 2S -118.03227 -118.02878 2P* -105.87744 -105.87092 2P -102.80803 -102.80170 3S -15.66956 -15.66065 3P* -11.51538 -11.50542 3P -11.08365 -11.07365 3D* -3.92897 -3.91529 3D -3.86337 -3.84949 4S -1.30893 -1.19659 4P* -0.53710 -0.42618 4P -0.50944 -0.39912 7 350 7 8.52E-04 2.621378E+00 -3.872159E-01 -3.868862E-01 2.52E-03 -4.33E-04 5.478594E-01 5.482919E-01 1S -918.80998 -918.80322 2S -118.06404 -118.06054 2P* -105.91322 -105.90668 2P -102.84363 -102.83728 3S -15.67530 -15.66636 3P* -11.52036 -11.51036 3P -11.08870 -11.07865 3D* -3.93309 -3.91936 3D -3.86743 -3.85350 4S -1.31064 -1.19809 4P* -0.53833 -0.42721 4P -0.51065 -0.40013 8 350 8 5.26E-04 2.621378E+00 -3.870681E-01 -3.868644E-01 3.74E-04 1.51E-04 1.001905E+00 1.001754E+00 1S -918.78590 -918.77932 2S -118.05492 -118.05143 2P* -105.90423 -105.89771 2P -102.83480 -102.82847 3S -15.67338 -15.66443 3P* -11.51867 -11.50866 3P -11.08707 -11.07700 3D* -3.93167 -3.91789 3D -3.86603 -3.85206 4S -1.31062 -1.19801 4P* -0.53826 -0.42712 4P -0.51057 -0.40003 9 350 9 3.29E-04 2.490886E+00 -4.419576E-01 -4.418124E-01 1.81E-04 -1.56E-04 5.900281E-01 5.901844E-01 1S -918.78919 -918.78251 2S -118.05578 -118.05229 2P* -105.90478 -105.89826 2P -102.83535 -102.82902 3S -15.67364 -15.66467 3P* -11.51886 -11.50882 3P -11.08727 -11.07718 3D* -3.93188 -3.91807 3D -3.86625 -3.85223 4S -1.31086 -1.19818 4P* -0.53831 -0.42714 4P -0.51060 -0.40003 10 350 10 1.25E-04 2.490886E+00 -4.419032E-01 -4.418481E-01 4.00E-04 -4.30E-05 2.004008E-01 2.004438E-01 1S -918.78883 -918.78207 2S -118.05594 -118.05246 2P* -105.90457 -105.89805 2P -102.83517 -102.82883 3S -15.67348 -15.66451 3P* -11.51863 -11.50860 3P -11.08705 -11.07696 3D* -3.93169 -3.91787 3D -3.86605 -3.85204 4S -1.31063 -1.19799 4P* -0.53810 -0.42698 4P -0.51040 -0.39988 11 350 11 4.72E-05 2.621378E+00 -3.867868E-01 -3.868050E-01 3.77E-05 1.62E-05 6.419518E-01 6.419356E-01 1S -918.78940 -918.78265 2S -118.05622 -118.05273 2P* -105.90487 -105.89835 2P -102.83546 -102.82913 3S -15.67349 -15.66452 3P* -11.51864 -11.50861 3P -11.08706 -11.07697 3D* -3.93169 -3.91788 3D -3.86605 -3.85204 4S -1.31063 -1.19796 4P* -0.53811 -0.42696 4P -0.51041 -0.39986 12 350 12 1.43E-05 1.720201E+00 -1.200285E+00 -1.200302E+00 2.64E-05 9.45E-06 6.419356E-01 6.419261E-01 1S -918.78931 -918.78255 2S -118.05615 -118.05267 2P* -105.90481 -105.89829 2P -102.83540 -102.82907 3S -15.67348 -15.66452 3P* -11.51863 -11.50860 3P -11.08704 -11.07696 3D* -3.93166 -3.91785 3D -3.86603 -3.85202 4S -1.31064 -1.19795 4P* -0.53812 -0.42696 4P -0.51042 -0.39986 13 350 13 6.16E-06 1.720201E+00 -1.200291E+00 -1.200299E+00 1.85E-05 -2.47E-06 5.376712E-01 5.376737E-01 1S -918.78936 -918.78260 2S -118.05621 -118.05274 2P* -105.90487 -105.89835 2P -102.83546 -102.82913 3S -15.67353 -15.66457 3P* -11.51867 -11.50864 3P -11.08709 -11.07700 3D* -3.93170 -3.91790 3D -3.86607 -3.85206 4S -1.31065 -1.19795 4P* -0.53813 -0.42696 4P -0.51043 -0.39987 14 350 14 4.10E-06 2.758706E+00 -3.948900E-01 -3.948884E-01 5.15E-06 -5.55E-07 4.371338E-01 4.371343E-01 1S -918.78936 -918.78260 2S -118.05621 -118.05273 2P* -105.90487 -105.89835 2P -102.83546 -102.82913 3S -15.67352 -15.66456 3P* -11.51866 -11.50863 3P -11.08708 -11.07699 3D* -3.93170 -3.91789 3D -3.86606 -3.85205 4S -1.31065 -1.19795 4P* -0.53813 -0.42696 4P -0.51043 -0.39986 15 350 15 4.39E-07 2.758706E+00 -3.948884E-01 -3.948883E-01 6.11E-06 -8.26E-07 2.286694E-01 2.286702E-01 1S -918.78936 -918.78260 2S -118.05621 -118.05274 2P* -105.90487 -105.89836 2P -102.83546 -102.82914 3S -15.67352 -15.66455 3P* -11.51866 -11.50863 3P -11.08707 -11.07699 3D* -3.93169 -3.91788 3D -3.86606 -3.85205 4S -1.31065 -1.19795 4P* -0.53813 -0.42696 4P -0.51043 -0.39986 16 350 16 1.98E-07 2.621378E+00 -3.868083E-01 -3.868084E-01 7.03E-07 1.80E-07 6.353387E-01 6.353386E-01 1S -918.78936 -918.78260 2S -118.05621 -118.05273 2P* -105.90487 -105.89835 2P -102.83546 -102.82913 3S -15.67351 -15.66455 3P* -11.51866 -11.50863 3P -11.08707 -11.07699 3D* -3.93169 -3.91788 3D -3.86605 -3.85204 4S -1.31065 -1.19795 4P* -0.53813 -0.42696 4P -0.51043 -0.39986 17 350 17 5.84E-08 2.758706E+00 -3.948883E-01 -3.948883E-01 3.16E-07 -5.10E-08 5.484353E-01 5.484353E-01 1S -918.78936 -918.78260 2S -118.05621 -118.05273 2P* -105.90487 -105.89835 2P -102.83546 -102.82913 3S -15.67351 -15.66455 3P* -11.51866 -11.50863 3P -11.08707 -11.07699 3D* -3.93169 -3.91788 3D -3.86606 -3.85205 4S -1.31065 -1.19795 4P* -0.53813 -0.42696 4P -0.51043 -0.39986 Se RHFS FOR SPIN 1 R-MT= 2.11000 R*V= -3.18052 V= -1.50736 FOR SPIN 2 R-MT= 2.11000 R*V= -2.85908 V= -1.35502 Se RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -9.1878936E+02 1.7631075E-05 2.6161439E-03 4.4080310E-02 3.4562953E+01 1S 1.000 -9.1878260E+02 1.7630778E-05 2.6161173E-03 4.4080081E-02 3.4563112E+01 2S 1.000 -1.1805621E+02 3.5437484E-03 4.5214371E-02 1.9567672E-01 7.6849258E+00 2S 1.000 -1.1805273E+02 3.5434625E-03 4.5213284E-02 1.9567533E-01 7.6848578E+00 2P* 1.000 -1.0590487E+02 2.4547931E-03 3.4862609E-02 1.6850386E-01 7.6500828E+00 2P* 1.000 -1.0589835E+02 2.4547736E-03 3.4863191E-02 1.6850617E-01 7.6499232E+00 2P 2.000 -1.0283546E+02 2.6431610E-03 3.6321332E-02 1.7229963E-01 7.4135919E+00 1.1772954E+03 2P 2.000 -1.0282913E+02 2.6431152E-03 3.6321773E-02 1.7230164E-01 7.4134473E+00 1.1772278E+03 3S 1.000 -1.5673515E+01 2.3020661E-01 3.7945476E-01 5.7393970E-01 2.4990651E+00 3S 1.000 -1.5664551E+01 2.2978801E-01 3.7929555E-01 5.7386849E-01 2.4990002E+00 3P* 1.000 -1.1518658E+01 2.7172922E-01 3.9842719E-01 5.8252535E-01 2.3779243E+00 3P* 1.000 -1.1508626E+01 2.7069132E-01 3.9802493E-01 5.8232442E-01 2.3782278E+00 3P 2.000 -1.1087072E+01 2.9181906E-01 4.1288492E-01 5.9309771E-01 2.3212071E+00 1.6700122E+02 3P 2.000 -1.1076987E+01 2.9055859E-01 4.1239696E-01 5.9285195E-01 2.3216055E+00 1.6702735E+02 3D* 2.000 -3.9316919E+00 5.5873825E-01 4.9598643E-01 6.2912836E-01 2.0384753E+00 2.0361451E+01 3D* 2.000 -3.9178820E+00 5.4440990E-01 4.9180649E-01 6.2712222E-01 2.0419338E+00 2.0419779E+01 3D 3.000 -3.8660552E+00 5.7506681E-01 5.0300291E-01 6.3354540E-01 2.0233953E+00 1.9719272E+01 3D 3.000 -3.8520452E+00 5.5992112E-01 4.9862425E-01 6.3145303E-01 2.0269647E+00 1.9778052E+01 4S 1.000 -1.3106483E+00 2.2559023E+01 3.7119882E+00 1.7977192E+00 7.3594157E-01 4S 1.000 -1.1979483E+00 2.3009510E+01 3.7174116E+00 1.7956650E+00 7.4036950E-01 4P* 1.000 -5.3813302E-01 6.5062397E+01 5.9604559E+00 2.2490628E+00 5.8523151E-01 4P* 1.000 -4.2695852E-01 7.7628789E+01 6.3499184E+00 2.3071605E+00 5.7651787E-01 4P 2.000 -5.1043188E-01 7.1108779E+01 6.2218334E+00 2.2970851E+00 5.7201078E-01 1.0736970E+01 4P 0.000 -3.9986169E-01 8.6352077E+01 6.6794141E+00 2.3646875E+00 5.6171364E-01 1.0462113E+01 TOTAL CHARGE FOR SPIN 1 : 18.0000000011218 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 16.1922078877730 TOTAL CHARGE FOR SPIN 2 : 16.0000000011217 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 15.2065652882438 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: 17.999619 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000381 TOTAL ENERGY (RYD): -4860.295525 SUM OF EI:-2.8388548E+03 NUC:-1.1735693E+04 COUL:-7.5868382E+03 V-XC SPIN 1:-1.1561053E+02 E-XC SPIN 1:-8.8840894E+01 V-XC SPIN 2:-1.1325463E+02 E-XC SPIN 2:-8.7037354E+01 Se 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