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 Te 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 0.0052/52 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -6.7600000E+02 1S 1.000 -6.7600000E+02 2S 1.000 -1.6900000E+02 2S 1.000 -1.6900000E+02 2P* 1.000 -1.6900000E+02 2P* 1.000 -1.6900000E+02 2P 2.000 -1.6900000E+02 2P 2.000 -1.6900000E+02 3S 1.000 -7.5111111E+01 3S 1.000 -7.5111111E+01 3P* 1.000 -7.5111111E+01 3P* 1.000 -7.5111111E+01 3P 2.000 -7.5111111E+01 3P 2.000 -7.5111111E+01 3D* 2.000 -7.5111111E+01 3D* 2.000 -7.5111111E+01 3D 3.000 -7.5111111E+01 3D 3.000 -7.5111111E+01 4S 1.000 -4.2250000E+01 4S 1.000 -4.2250000E+01 4P* 1.000 -4.2250000E+01 4P* 1.000 -4.2250000E+01 4P 2.000 -4.2250000E+01 4P 2.000 -4.2250000E+01 4D* 2.000 -4.2250000E+01 N 4D* 2.000 -4.2250000E+01 N 4D 3.000 -4.2250000E+01 N 4D 3.000 -4.2250000E+01 N 5S 1.000 -2.7040000E+01 N 5S 1.000 -2.7040000E+01 N 5P* 1.000 -2.7040000E+01 N 5P* 1.000 -2.7040000E+01 N 5P 2.000 -2.7040000E+01 N 5P 0.000 -2.7040000E+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. Te RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 9.47E-01 2.689166E+00 -7.385160E-01 -3.793080E-01 9.81E-01 -1.00E+00 0.000000E+00 1.000844E+00 1S -2306.78401 -2306.78401 2S -355.96702 -355.96702 2P* -333.81808 -333.81808 2P -313.95907 -313.95907 3S -71.89584 -71.89584 3P* -62.84939 -62.84939 3P -59.08297 -59.08297 3D* -43.19362 -43.19362 3D -42.39873 -42.39873 4S -12.99856 -12.99856 4P* -9.87070 -9.87070 4P -9.16983 -9.16983 4D* -4.15156 -4.15156 4D -4.04469 -4.04469 5S -1.81656 -1.81656 5P* -1.08736 -1.08736 5P -1.00472 -1.00472 2 350 2 5.72E-01 2.830045E+00 -5.663164E-01 -3.601655E-01 2.69E-01 4.63E-02 6.310524E-01 5.847826E-01 1S -2311.51677 -2311.51527 2S -355.71225 -355.71134 2P* -333.47480 -333.47328 2P -313.51696 -313.51553 3S -71.32805 -71.32658 3P* -62.22169 -62.22002 3P -58.45963 -58.45797 3D* -42.43428 -42.43265 3D -41.64290 -41.64126 4S -12.52398 -12.52014 4P* -9.38577 -9.38189 4P -8.68367 -8.67980 4D* -3.66487 -3.65919 4D -3.55884 -3.55301 5S -1.51951 -1.48969 5P* -0.83615 -0.80557 5P -0.76503 -0.73463 3 350 3 8.00E-02 2.978305E+00 -3.691686E-01 -3.418109E-01 4.49E-01 4.30E-02 6.345222E-01 5.914879E-01 1S -2322.96232 -2322.95894 2S -356.21245 -356.21099 2P* -333.54955 -333.54692 2P -313.40872 -313.40627 3S -71.02939 -71.02654 3P* -61.78802 -61.78477 3P -58.01974 -58.01653 3D* -41.80708 -41.80395 3D -41.01966 -41.01651 4S -12.16407 -12.15684 4P* -8.98950 -8.98216 4P -8.27575 -8.26842 4D* -3.22266 -3.21091 4D -3.11501 -3.10286 5S -1.19104 -1.11101 5P* -0.55096 -0.46533 5P -0.49035 -0.40467 4 350 4 1.37E-02 3.055323E+00 -3.245293E-01 -3.290295E-01 1.36E-01 1.58E-02 5.825430E-01 5.667407E-01 1S -2322.89229 -2322.88887 2S -356.00450 -356.00308 2P* -333.49887 -333.49588 2P -313.33044 -313.32769 3S -70.81691 -70.81396 3P* -61.57661 -61.57324 3P -57.81745 -57.81410 3D* -41.53328 -41.53017 3D -40.74764 -40.74450 4S -12.03584 -12.02841 4P* -8.86216 -8.85458 4P -8.14883 -8.14125 4D* -3.09347 -3.08078 4D -2.98606 -2.97290 5S -1.12624 -1.03755 5P* -0.50037 -0.40679 5P -0.44281 -0.34956 5 350 5 2.09E-03 3.055323E+00 -3.272009E-01 -3.278862E-01 1.94E-02 -1.75E-03 5.573705E-01 5.591186E-01 1S -2323.01159 -2323.00819 2S -356.07940 -356.07794 2P* -333.60355 -333.60057 2P -313.42963 -313.42687 3S -70.84883 -70.84585 3P* -61.61299 -61.60958 3P -57.85233 -57.84895 3D* -41.56591 -41.56274 3D -40.77977 -40.77657 4S -12.05124 -12.04381 4P* -8.87780 -8.87023 4P -8.16414 -8.15657 4D* -3.10682 -3.09419 4D -2.99931 -2.98621 5S -1.13386 -1.04601 5P* -0.50658 -0.41390 5P -0.44870 -0.35634 6 350 6 7.46E-04 2.277960E+00 -7.779358E-01 -7.785169E-01 2.91E-03 2.41E-04 1.813847E-01 1.811433E-01 1S -2323.02435 -2323.02097 2S -356.09353 -356.09203 2P* -333.61715 -333.61410 2P -313.44297 -313.44016 3S -70.85131 -70.84832 3P* -61.61420 -61.61077 3P -57.85380 -57.85040 3D* -41.56650 -41.56332 3D -40.78031 -40.77710 4S -12.05242 -12.04501 4P* -8.87865 -8.87109 4P -8.16500 -8.15744 4D* -3.10757 -3.09492 4D -3.00005 -2.98693 5S -1.13512 -1.04717 5P* -0.50771 -0.41496 5P -0.44981 -0.35738 7 350 7 3.33E-04 3.134332E+00 -3.587040E-01 -3.585846E-01 1.17E-03 -1.41E-04 6.432271E-01 6.433676E-01 1S -2323.03788 -2323.03454 2S -356.10210 -356.10059 2P* -333.62652 -333.62347 2P -313.45191 -313.44909 3S -70.85241 -70.84941 3P* -61.61469 -61.61126 3P -57.85444 -57.85103 3D* -41.56636 -41.56317 3D -40.78013 -40.77691 4S -12.05306 -12.04564 4P* -8.87909 -8.87153 4P -8.16543 -8.15786 4D* -3.10787 -3.09520 4D -3.00034 -2.98719 5S -1.13576 -1.04762 5P* -0.50825 -0.41534 5P -0.45033 -0.35774 8 350 8 1.98E-04 3.134332E+00 -3.586592E-01 -3.585881E-01 1.73E-04 -1.91E-05 3.498893E-01 3.499084E-01 1S -2323.03799 -2323.03464 2S -356.10095 -356.09944 2P* -333.62526 -333.62221 2P -313.45063 -313.44781 3S -70.85164 -70.84863 3P* -61.61384 -61.61039 3P -57.85363 -57.85021 3D* -41.56538 -41.56218 3D -40.77917 -40.77594 4S -12.05275 -12.04535 4P* -8.87878 -8.87123 4P -8.16511 -8.15756 4D* -3.10758 -3.09491 4D -3.00005 -2.98690 5S -1.13570 -1.04754 5P* -0.50820 -0.41527 5P -0.45028 -0.35768 9 350 9 3.42E-05 3.134332E+00 -3.585946E-01 -3.585823E-01 7.10E-05 -1.30E-05 3.626859E-01 3.626989E-01 1S -2323.03888 -2323.03554 2S -356.10056 -356.09905 2P* -333.62524 -333.62219 2P -313.45053 -313.44771 3S -70.85132 -70.84831 3P* -61.61350 -61.61005 3P -57.85332 -57.84990 3D* -41.56484 -41.56164 3D -40.77863 -40.77540 4S -12.05260 -12.04520 4P* -8.87862 -8.87108 4P -8.16495 -8.15741 4D* -3.10740 -3.09474 4D -2.99987 -2.98674 5S -1.13569 -1.04751 5P* -0.50818 -0.41525 5P -0.45026 -0.35766 10 350 10 1.39E-05 3.256693E+00 -3.247588E-01 -3.247543E-01 1.65E-05 -8.02E-06 5.837324E-01 5.837405E-01 1S -2323.03931 -2323.03597 2S -356.10067 -356.09917 2P* -333.62554 -333.62249 2P -313.45079 -313.44797 3S -70.85129 -70.84828 3P* -61.61346 -61.61001 3P -57.85329 -57.84987 3D* -41.56472 -41.56152 3D -40.77852 -40.77528 4S -12.05263 -12.04524 4P* -8.87864 -8.87110 4P -8.16497 -8.15742 4D* -3.10739 -3.09473 4D -2.99986 -2.98673 5S -1.13570 -1.04751 5P* -0.50819 -0.41524 5P -0.45027 -0.35765 11 350 11 6.81E-06 3.055323E+00 -3.276714E-01 -3.276736E-01 2.68E-05 -4.56E-06 4.024632E-01 4.024678E-01 1S -2323.03918 -2323.03584 2S -356.10047 -356.09897 2P* -333.62536 -333.62231 2P -313.45061 -313.44778 3S -70.85116 -70.84814 3P* -61.61332 -61.60987 3P -57.85315 -57.84973 3D* -41.56455 -41.56134 3D -40.77835 -40.77511 4S -12.05256 -12.04517 4P* -8.87857 -8.87103 4P -8.16490 -8.15735 4D* -3.10733 -3.09467 4D -2.99980 -2.98666 5S -1.13568 -1.04750 5P* -0.50818 -0.41523 5P -0.45026 -0.35764 12 350 12 3.35E-06 2.588128E+00 -5.750743E-01 -5.750724E-01 8.82E-06 -1.96E-06 4.856854E-01 4.856874E-01 1S -2323.03923 -2323.03589 2S -356.10055 -356.09905 2P* -333.62544 -333.62239 2P -313.45068 -313.44786 3S -70.85121 -70.84819 3P* -61.61337 -61.60992 3P -57.85320 -57.84978 3D* -41.56461 -41.56140 3D -40.77841 -40.77517 4S -12.05259 -12.04520 4P* -8.87860 -8.87106 4P -8.16492 -8.15738 4D* -3.10735 -3.09469 4D -2.99982 -2.98669 5S -1.13569 -1.04750 5P* -0.50818 -0.41523 5P -0.45026 -0.35764 13 350 13 2.15E-06 2.588128E+00 -5.750736E-01 -5.750724E-01 1.53E-06 3.10E-07 6.226269E-01 6.226266E-01 1S -2323.03923 -2323.03589 2S -356.10056 -356.09905 2P* -333.62544 -333.62239 2P -313.45069 -313.44787 3S -70.85121 -70.84819 3P* -61.61337 -61.60992 3P -57.85320 -57.84978 3D* -41.56461 -41.56141 3D -40.77841 -40.77518 4S -12.05259 -12.04520 4P* -8.87860 -8.87106 4P -8.16492 -8.15738 4D* -3.10735 -3.09469 4D -2.99982 -2.98669 5S -1.13569 -1.04750 5P* -0.50818 -0.41523 5P -0.45026 -0.35764 14 350 14 6.88E-07 3.055323E+00 -3.276726E-01 -3.276728E-01 3.11E-06 7.38E-07 5.943831E-01 5.943823E-01 1S -2323.03923 -2323.03589 2S -356.10056 -356.09905 2P* -333.62544 -333.62239 2P -313.45069 -313.44787 3S -70.85120 -70.84818 3P* -61.61336 -61.60991 3P -57.85319 -57.84977 3D* -41.56461 -41.56140 3D -40.77840 -40.77517 4S -12.05259 -12.04520 4P* -8.87860 -8.87106 4P -8.16492 -8.15738 4D* -3.10735 -3.09469 4D -2.99982 -2.98669 5S -1.13569 -1.04750 5P* -0.50818 -0.41523 5P -0.45026 -0.35764 15 350 15 2.44E-07 3.055323E+00 -3.276727E-01 -3.276728E-01 5.99E-07 -1.19E-07 5.646157E-01 5.646158E-01 1S -2323.03921 -2323.03586 2S -356.10055 -356.09905 2P* -333.62544 -333.62239 2P -313.45068 -313.44786 3S -70.85120 -70.84818 3P* -61.61336 -61.60991 3P -57.85319 -57.84977 3D* -41.56461 -41.56140 3D -40.77840 -40.77517 4S -12.05259 -12.04520 4P* -8.87860 -8.87106 4P -8.16492 -8.15738 4D* -3.10735 -3.09469 4D -2.99982 -2.98669 5S -1.13569 -1.04750 5P* -0.50818 -0.41523 5P -0.45026 -0.35764 16 350 16 1.85E-07 3.055323E+00 -3.276727E-01 -3.276728E-01 1.18E-07 3.82E-08 5.598094E-01 5.598093E-01 1S -2323.03921 -2323.03586 2S -356.10055 -356.09905 2P* -333.62544 -333.62239 2P -313.45068 -313.44786 3S -70.85120 -70.84818 3P* -61.61336 -61.60991 3P -57.85319 -57.84977 3D* -41.56461 -41.56140 3D -40.77840 -40.77517 4S -12.05259 -12.04520 4P* -8.87860 -8.87106 4P -8.16492 -8.15738 4D* -3.10735 -3.09469 4D -2.99982 -2.98669 5S -1.13569 -1.04750 5P* -0.50818 -0.41523 5P -0.45026 -0.35764 Te RHFS FOR SPIN 1 R-MT= 2.11000 R*V= -3.92756 V= -1.86140 FOR SPIN 2 R-MT= 2.11000 R*V= -3.65184 V= -1.73073 Te RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.3230392E+03 2.8712051E-06 1.0479210E-03 2.7809676E-02 5.5581468E+01 1S 1.000 -2.3230359E+03 2.8711969E-06 1.0479191E-03 2.7809649E-02 5.5581519E+01 2S 1.000 -3.5610055E+02 4.9154755E-04 1.6876674E-02 1.1942371E-01 1.2943477E+01 2S 1.000 -3.5609905E+02 4.9154314E-04 1.6876626E-02 1.1942361E-01 1.2943454E+01 2P* 1.000 -3.3362544E+02 3.1488285E-04 1.2500882E-02 1.0081361E-01 1.2924960E+01 2P* 1.000 -3.3362239E+02 3.1488444E-04 1.2500944E-02 1.0081393E-01 1.2924907E+01 2P 2.000 -3.1345068E+02 3.7522729E-04 1.3793621E-02 1.0639493E-01 1.1958531E+01 4.9059345E+03 2P 2.000 -3.1344786E+02 3.7522814E-04 1.3793669E-02 1.0639519E-01 1.1958488E+01 4.9058825E+03 3S 1.000 -7.0851197E+01 2.1417178E-02 1.1852192E-01 3.2181791E-01 4.6028551E+00 3S 1.000 -7.0848181E+01 2.1415250E-02 1.1851857E-01 3.2181477E-01 4.6028427E+00 3P* 1.000 -6.1613360E+01 2.0543173E-02 1.1331249E-01 3.1222194E-01 4.5122655E+00 3P* 1.000 -6.1609910E+01 2.0541269E-02 1.1330930E-01 3.1221901E-01 4.5122663E+00 3P 2.000 -5.7853192E+01 2.3535008E-02 1.2153909E-01 3.2364741E-01 4.2748586E+00 9.3368080E+02 3P 2.000 -5.7849769E+01 2.3532319E-02 1.2153435E-01 3.2364271E-01 4.2748753E+00 9.3367587E+02 3D* 2.000 -4.1564607E+01 1.9473270E-02 1.0295972E-01 2.9467428E-01 4.1263590E+00 1.4850476E+02 3D* 2.000 -4.1561402E+01 1.9470048E-02 1.0295340E-01 2.9466704E-01 4.1264199E+00 1.4850918E+02 3D 3.000 -4.0778403E+01 2.0322896E-02 1.0535853E-01 2.9829307E-01 4.0652240E+00 1.3776871E+02 3D 3.000 -4.0775171E+01 2.0319428E-02 1.0535175E-01 2.9828536E-01 4.0652875E+00 1.3777301E+02 4S 1.000 -1.2052589E+01 6.4654135E-01 6.6115233E-01 7.6467925E-01 1.8349220E+00 4S 1.000 -1.2045197E+01 6.4583779E-01 6.6103785E-01 7.6466214E-01 1.8347305E+00 4P* 1.000 -8.8785959E+00 8.2479596E-01 7.3342018E-01 8.0175373E-01 1.7220725E+00 4P* 1.000 -8.8710571E+00 8.2231289E-01 7.3285346E-01 8.0154808E-01 1.7221698E+00 4P 2.000 -8.1649228E+00 9.5106755E-01 7.8686622E-01 8.3045305E-01 1.6451854E+00 1.7733544E+02 4P 2.000 -8.1573814E+00 9.4718576E-01 7.8596290E-01 8.3011173E-01 1.6454510E+00 1.7735088E+02 4D* 2.000 -3.1073537E+00 2.1377149E+00 1.1001581E+00 9.6674542E-01 1.3787001E+00 2.0796481E+01 4D* 2.000 -3.0946924E+00 2.0858898E+00 1.0908353E+00 9.6340511E-01 1.3819451E+00 2.0883023E+01 4D 3.000 -2.9998229E+00 2.2567642E+00 1.1290280E+00 9.7917460E-01 1.3588642E+00 1.9086591E+01 4D 3.000 -2.9866873E+00 2.1988070E+00 1.1187828E+00 9.7553281E-01 1.3623408E+00 1.9173561E+01 5S 1.000 -1.1356901E+00 3.8731677E+01 4.9769496E+00 2.0939246E+00 6.2086699E-01 5S 1.000 -1.0474977E+00 3.8705967E+01 4.9420731E+00 2.0834978E+00 6.2689032E-01 5P* 1.000 -5.0818103E-01 1.0011376E+02 7.6634344E+00 2.5748398E+00 5.0094647E-01 5P* 1.000 -4.1523245E-01 1.1260008E+02 7.9689036E+00 2.6134077E+00 4.9789983E-01 5P 2.000 -4.5026133E-01 1.2206556E+02 8.4327445E+00 2.6991265E+00 4.7597642E-01 1.4165149E+01 5P 0.000 -3.5764139E-01 1.4225414E+02 8.9052426E+00 2.7590045E+00 4.6998945E-01 1.3968851E+01 TOTAL CHARGE FOR SPIN 1 : 27.0000000132920 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 24.4479308856346 TOTAL CHARGE FOR SPIN 2 : 25.0000000132920 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 23.8461966957875 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: 36.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 35.993972 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.006028 TOTAL ENERGY (RYD): -13593.691183 SUM OF EI:-8.2954237E+03 NUC:-3.3024034E+04 COUL:-2.2212474E+04 V-XC SPIN 1:-2.3088605E+02 E-XC SPIN 1:-1.7688177E+02 V-XC SPIN 2:-2.2881311E+02 E-XC SPIN 2:-1.7530506E+02 Te RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000