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 0.0128 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 15.9476318698759 A.U. As RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.44E+00 1.938696E+00 -1.285462E+00 -5.262565E-01 9.59E-01 -1.00E+00 0.000000E+00 1.001414E+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 7.74E-01 2.202803E+00 -8.087938E-01 -4.558876E-01 4.16E-01 1.27E-01 6.635187E-01 5.361583E-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 8.05E-02 2.471126E+00 -4.441023E-01 -4.110342E-01 6.12E-01 1.13E-01 6.350735E-01 5.220274E-01 1S -858.57895 -858.57038 2S -108.94437 -108.93917 2P* -97.08566 -97.07706 2P -94.43118 -94.42277 3S -14.26607 -14.25437 3P* -10.33813 -10.32514 3P -9.96912 -9.95610 3D* -3.31585 -3.29723 3D -3.26209 -3.24321 4S -1.18179 -1.02577 4P* -0.49176 -0.33523 4P -0.47027 -0.31422 4 350 4 9.57E-03 3.031379E+00 -3.315137E-01 -3.347179E-01 1.86E-01 2.07E-02 5.487964E-01 5.281067E-01 1S -860.57023 -860.56161 2S -108.98478 -108.98006 2P* -97.19227 -97.18386 2P -94.51763 -94.50944 3S -13.98539 -13.97426 3P* -10.06445 -10.05192 3P -9.69508 -9.68247 3D* -3.03670 -3.01751 3D -2.98339 -2.96389 4S -1.11427 -0.94554 4P* -0.44481 -0.27529 4P -0.42461 -0.25568 5 350 5 5.67E-03 3.031379E+00 -3.327153E-01 -3.346140E-01 9.59E-03 -3.26E-03 3.128844E-01 3.161468E-01 1S -861.15988 -861.15024 2S -109.08711 -109.08174 2P* -97.43508 -97.42446 2P -94.74800 -94.73770 3S -13.96235 -13.95139 3P* -10.05614 -10.04360 3P -9.68608 -9.67344 3D* -3.00830 -2.98911 3D -2.95497 -2.93546 4S -1.11462 -0.94593 4P* -0.44636 -0.27698 4P -0.42610 -0.25733 6 350 6 2.29E-03 1.224145E+00 -2.376159E+00 -2.381615E+00 4.42E-03 1.08E-03 9.886875E-01 9.876064E-01 1S -861.10853 -861.09984 2S -109.17578 -109.17199 2P* -97.53066 -97.52267 2P -94.84322 -94.83549 3S -13.95462 -13.94409 3P* -10.04481 -10.03274 3P -9.67557 -9.66337 3D* -2.99635 -2.97725 3D -2.94300 -2.92356 4S -1.11636 -0.94756 4P* -0.44810 -0.27812 4P -0.42788 -0.25847 7 350 7 9.91E-04 1.208610E+00 -2.447917E+00 -2.450345E+00 3.51E-03 -5.79E-04 5.679716E-01 5.685511E-01 1S -861.08231 -861.07397 2S -109.20422 -109.20083 2P* -97.56380 -97.55652 2P -94.87627 -94.86921 3S -13.95900 -13.94848 3P* -10.04859 -10.03655 3P -9.67945 -9.66727 3D* -2.99932 -2.98017 3D -2.94593 -2.92644 4S -1.11779 -0.94903 4P* -0.44909 -0.27906 4P -0.42885 -0.25938 8 350 8 4.82E-04 1.208610E+00 -2.449406E+00 -2.450587E+00 8.33E-04 1.65E-04 9.997621E-01 9.995975E-01 1S -861.06628 -861.05792 2S -109.19654 -109.19308 2P* -97.55574 -97.54839 2P -94.86832 -94.86120 3S -13.95735 -13.94683 3P* -10.04707 -10.03503 3P -9.67799 -9.66580 3D* -2.99808 -2.97890 3D -2.94471 -2.92519 4S -1.11763 -0.94880 4P* -0.44889 -0.27884 4P -0.42865 -0.25916 9 350 9 1.73E-04 2.471126E+00 -4.249415E-01 -4.248682E-01 3.32E-04 -1.28E-04 6.442789E-01 6.444071E-01 1S -861.06959 -861.06124 2S -109.19787 -109.19441 2P* -97.55688 -97.54954 2P -94.86944 -94.86234 3S -13.95782 -13.94730 3P* -10.04748 -10.03544 3P -9.67840 -9.66622 3D* -2.99849 -2.97930 3D -2.94512 -2.92559 4S -1.11768 -0.94885 4P* -0.44881 -0.27876 4P -0.42856 -0.25907 10 350 10 6.76E-05 3.031379E+00 -3.346871E-01 -3.347097E-01 5.31E-04 5.57E-05 6.252712E-01 6.252155E-01 1S -861.07043 -861.06209 2S -109.19868 -109.19520 2P* -97.55738 -97.55005 2P -94.86995 -94.86286 3S -13.95795 -13.94744 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 2.84E-05 3.031379E+00 -3.346980E-01 -3.347075E-01 1.08E-04 9.56E-06 1.009502E+00 1.009493E+00 1S -861.07034 -861.06200 2S -109.19864 -109.19519 2P* -97.55732 -97.55000 2P -94.86989 -94.86281 3S -13.95796 -13.94747 3P* -10.04756 -10.03555 3P -9.67849 -9.66632 3D* -2.99858 -2.97941 3D -2.94521 -2.92570 4S -1.11758 -0.94871 4P* -0.44871 -0.27865 4P -0.42847 -0.25896 12 350 12 6.10E-06 3.031379E+00 -3.347054E-01 -3.347074E-01 3.22E-05 2.38E-06 4.190153E-01 4.190130E-01 1S -861.07047 -861.06213 2S -109.19874 -109.19527 2P* -97.55742 -97.55010 2P -94.87000 -94.86291 3S -13.95802 -13.94753 3P* -10.04761 -10.03560 3P -9.67854 -9.66638 3D* -2.99862 -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 2.56E-06 3.031379E+00 -3.347074E-01 -3.347083E-01 3.91E-06 1.20E-06 5.400806E-01 5.400794E-01 1S -861.07060 -861.06226 2S -109.19881 -109.19534 2P* -97.55751 -97.55018 2P -94.87008 -94.86299 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 14 350 14 1.05E-06 1.148418E+00 -2.751372E+00 -2.751369E+00 5.87E-06 -1.24E-06 9.995908E-01 9.995920E-01 1S -861.07065 -861.06231 2S -109.19886 -109.19539 2P* -97.55756 -97.55023 2P -94.87013 -94.86304 3S -13.95804 -13.94754 3P* -10.04763 -10.03561 3P -9.67855 -9.66639 3D* -2.99863 -2.97945 3D -2.94526 -2.92574 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 15 350 15 9.04E-07 2.535059E+00 -3.977380E-01 -3.977383E-01 2.91E-06 6.55E-07 1.002795E+00 1.002795E+00 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 -9.67854 -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 16 350 16 4.15E-07 2.535059E+00 -3.977381E-01 -3.977383E-01 9.22E-07 -1.04E-07 6.291911E-01 6.291912E-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 1.48E-07 3.031379E+00 -3.347081E-01 -3.347081E-01 7.02E-07 -9.44E-08 6.252246E-01 6.252247E-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 18 350 18 8.18E-08 3.031379E+00 -3.347081E-01 -3.347081E-01 9.69E-08 2.09E-08 9.995913E-01 9.995913E-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= 2.12000 R*V= -3.20525 V= -1.51191 FOR SPIN 2 R-MT= 2.12000 R*V= -2.68026 V= -1.26427 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 7.4163175E+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 -9.4863021E+01 3.0411364E-03 3.8933327E-02 1.7835387E-01 7.1649158E+00 1.0641104E+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 2.7290489E-01 4.1231947E-01 5.9806970E-01 2.3944379E+00 3P* 1.000 -1.0047617E+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 -9.6785454E+00 3.5493093E-01 4.5320363E-01 6.2083133E-01 2.2183426E+00 1.4737284E+02 3P 2.000 -9.6663786E+00 3.5233320E-01 4.5227048E-01 6.2036955E-01 2.2191517E+00 1.4744020E+02 3D* 2.000 -2.9986223E+00 8.0766490E-01 5.8266921E-01 6.7782493E-01 1.9125349E+00 1.7221610E+01 3D* 2.000 -2.9794413E+00 7.6512552E-01 5.7242339E-01 6.7329542E-01 1.9193589E+00 1.7325002E+01 3D 3.000 -2.9452537E+00 8.3261750E-01 5.9120294E-01 6.8268210E-01 1.8985513E+00 1.6701395E+01 3D 3.000 -2.9257328E+00 7.8758280E-01 5.8046596E-01 6.7795863E-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 -9.4871987E-01 3.1730880E+01 4.3305619E+00 1.9345825E+00 6.8548621E-01 4P* 1.000 -4.4872622E-01 9.6731840E+01 7.2480112E+00 2.4786460E+00 5.2749917E-01 4P* 0.000 -2.7865917E-01 1.2623405E+02 7.9842661E+00 2.5778111E+00 5.1585830E-01 4P 2.000 -4.2847918E-01 1.0483246E+02 7.5374810E+00 2.5271059E+00 5.1660692E-01 8.1146832E+00 4P 0.000 -2.5897345E-01 1.4036548E+02 8.3935965E+00 2.6413526E+00 5.0285616E-01 7.8428717E+00 TOTAL CHARGE FOR SPIN 1 : 18.0000000009543 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.8426862028069 TOTAL CHARGE FOR SPIN 2 : 15.0000000009550 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.6393853466411 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: 17.999236 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000764 TOTAL ENERGY (RYD): -4521.980929 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:-8.2641601E+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 Sr 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 0.0038/38 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -3.6100000E+02 1S 1.000 -3.6100000E+02 2S 1.000 -9.0250000E+01 2S 1.000 -9.0250000E+01 2P* 1.000 -9.0250000E+01 2P* 1.000 -9.0250000E+01 2P 2.000 -9.0250000E+01 2P 2.000 -9.0250000E+01 3S 1.000 -4.0111111E+01 3S 1.000 -4.0111111E+01 3P* 1.000 -4.0111111E+01 3P* 1.000 -4.0111111E+01 3P 2.000 -4.0111111E+01 3P 2.000 -4.0111111E+01 3D* 2.000 -4.0111111E+01 3D* 2.000 -4.0111111E+01 3D 3.000 -4.0111111E+01 3D 3.000 -4.0111111E+01 4S 1.000 -2.2562500E+01 4S 1.000 -2.2562500E+01 4P* 1.000 -2.2562500E+01 4P* 1.000 -2.2562500E+01 4P 2.000 -2.2562500E+01 4P 2.000 -2.2562500E+01 5S 1.000 -1.4440000E+01 N 5S 1.000 -1.4440000E+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 923 RADIAL MESH POINTS REACH UP TO 15.7975822660908 A.U. Sr RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 6.40E-01 2.809865E+00 -6.435956E-01 -3.925301E-01 9.80E-01 -1.00E+00 0.000000E+00 1.001388E+00 1S -1158.37533 -1158.37533 2S -159.86227 -159.86227 2P* -145.67984 -145.67984 2P -140.80319 -140.80319 3S -27.38079 -27.38079 3P* -22.27974 -22.27974 3P -21.48926 -21.48926 3D* -12.60166 -12.60166 3D -12.46005 -12.46005 4S -3.95821 -3.95821 4P* -2.57565 -2.57565 4P -2.46918 -2.46918 5S -0.56931 -0.56931 2 350 2 3.61E-01 3.037496E+00 -4.933240E-01 -3.625487E-01 2.47E-01 7.41E-02 4.164648E-01 3.423287E-01 1S -1161.38717 -1161.38717 2S -158.59627 -158.59627 2P* -144.38836 -144.38836 2P -139.46610 -139.46610 3S -25.93161 -25.93161 3P* -20.80282 -20.80282 3P -20.02603 -20.02603 3D* -11.04722 -11.04722 3D -10.91022 -10.91022 4S -3.44121 -3.44121 4P* -2.11831 -2.11831 4P -2.02363 -2.02363 5S -0.42872 -0.42872 3 350 3 6.64E-02 3.738780E+00 -2.864404E-01 -2.686161E-01 3.31E-01 5.72E-02 4.345578E-01 3.774040E-01 1S -1169.52957 -1169.52957 2S -158.43480 -158.43480 2P* -143.89217 -143.89217 2P -138.90220 -138.90220 3S -24.80827 -24.80827 3P* -19.60515 -19.60515 3P -18.83353 -18.83353 3D* -9.80055 -9.80055 3D -9.66591 -9.66591 4S -3.07530 -3.07530 4P* -1.79136 -1.79136 4P -1.70449 -1.70449 5S -0.28684 -0.28684 4 350 4 5.58E-03 2.373485E+00 -6.854288E-01 -6.816230E-01 9.44E-02 1.28E-02 4.256332E-01 4.128788E-01 1S -1170.65337 -1170.65337 2S -158.41109 -158.41109 2P* -144.00885 -144.00885 2P -138.99484 -138.99484 3S -24.56051 -24.56051 3P* -19.37245 -19.37245 3P -18.60114 -18.60114 3D* -9.54331 -9.54331 3D -9.40891 -9.40891 4S -3.01140 -3.01140 4P* -1.73846 -1.73846 4P -1.65285 -1.65285 5S -0.25978 -0.25978 5 350 5 2.41E-03 2.883781E+00 -4.288363E-01 -4.298705E-01 5.28E-03 -2.62E-03 3.398741E-01 3.424988E-01 1S -1170.97401 -1170.97401 2S -158.49845 -158.49845 2P* -144.23872 -144.23872 2P -139.21032 -139.21032 3S -24.52921 -24.52921 3P* -19.35425 -19.35425 3P -18.58259 -18.58259 3D* -9.49820 -9.49820 3D -9.36367 -9.36367 4S -3.00479 -3.00479 4P* -1.73461 -1.73461 4P -1.64918 -1.64918 5S -0.25841 -0.25841 6 350 6 2.48E-03 2.883781E+00 -4.292241E-01 -4.302902E-01 2.20E-03 7.91E-04 5.534545E-01 5.526640E-01 1S -1170.92978 -1170.92978 2S -158.49791 -158.49791 2P* -144.23529 -144.23529 2P -139.20708 -139.20708 3S -24.51367 -24.51367 3P* -19.33548 -19.33548 3P -18.56471 -18.56471 3D* -9.47753 -9.47753 3D -9.34311 -9.34311 4S -3.00261 -3.00261 4P* -1.73273 -1.73273 4P -1.64747 -1.64747 5S -0.25859 -0.25859 7 350 7 1.34E-03 2.883781E+00 -4.296239E-01 -4.301996E-01 1.75E-03 -3.10E-04 9.915167E-01 9.918263E-01 1S -1170.92835 -1170.92835 2S -158.52575 -158.52575 2P* -144.26387 -144.26387 2P -139.23571 -139.23571 3S -24.52030 -24.52030 3P* -19.34152 -19.34152 3P -18.57071 -18.57071 3D* -9.48402 -9.48402 3D -9.34951 -9.34951 4S -3.00441 -3.00441 4P* -1.73425 -1.73425 4P -1.64897 -1.64897 5S -0.25904 -0.25904 8 350 8 2.24E-04 2.883781E+00 -4.300667E-01 -4.301630E-01 5.65E-04 -1.34E-04 4.730181E-01 4.731524E-01 1S -1170.91842 -1170.91842 2S -158.52215 -158.52215 2P* -144.26011 -144.26011 2P -139.23205 -139.23205 3S -24.51988 -24.51988 3P* -19.34121 -19.34121 3P -18.57040 -18.57040 3D* -9.48382 -9.48382 3D -9.34932 -9.34932 4S -3.00480 -3.00480 4P* -1.73469 -1.73469 4P -1.64942 -1.64942 5S -0.25919 -0.25919 9 350 9 9.90E-05 2.111743E+00 -9.037369E-01 -9.036474E-01 1.10E-04 -3.43E-05 4.795681E-01 4.796024E-01 1S -1170.90745 -1170.90745 2S -158.52212 -158.52212 2P* -144.26000 -144.26000 2P -139.23207 -139.23207 3S -24.52003 -24.52003 3P* -19.34133 -19.34133 3P -18.57054 -18.57054 3D* -9.48409 -9.48409 3D -9.34958 -9.34958 4S -3.00497 -3.00497 4P* -1.73487 -1.73487 4P -1.64960 -1.64960 5S -0.25920 -0.25920 10 350 10 6.63E-05 2.111743E+00 -9.037033E-01 -9.036434E-01 1.31E-04 -9.96E-06 5.020766E-01 5.020866E-01 1S -1170.90523 -1170.90523 2S -158.52204 -158.52204 2P* -144.25995 -144.25995 2P -139.23203 -139.23203 3S -24.52001 -24.52001 3P* -19.34130 -19.34130 3P -18.57052 -18.57052 3D* -9.48405 -9.48405 3D -9.34955 -9.34955 4S -3.00494 -3.00494 4P* -1.73484 -1.73484 4P -1.64958 -1.64958 5S -0.25916 -0.25916 11 350 11 1.10E-05 3.369945E+00 -3.199388E-01 -3.199423E-01 3.52E-05 -7.25E-06 -2.434753E-01 -2.434680E-01 1S -1170.90518 -1170.90518 2S -158.52208 -158.52208 2P* -144.25998 -144.25998 2P -139.23206 -139.23206 3S -24.52005 -24.52005 3P* -19.34132 -19.34132 3P -18.57055 -18.57055 3D* -9.48408 -9.48408 3D -9.34957 -9.34957 4S -3.00493 -3.00493 4P* -1.73483 -1.73483 4P -1.64956 -1.64956 5S -0.25915 -0.25915 12 350 12 7.85E-06 3.369945E+00 -3.199401E-01 -3.199426E-01 3.61E-06 1.61E-06 6.436997E-01 6.436981E-01 1S -1170.90513 -1170.90513 2S -158.52205 -158.52205 2P* -144.25994 -144.25994 2P -139.23202 -139.23202 3S -24.52002 -24.52002 3P* -19.34130 -19.34130 3P -18.57052 -18.57052 3D* -9.48405 -9.48405 3D -9.34954 -9.34954 4S -3.00492 -3.00492 4P* -1.73482 -1.73482 4P -1.64956 -1.64956 5S -0.25916 -0.25916 13 350 13 9.55E-07 1.807093E+00 -1.312633E+00 -1.312634E+00 7.72E-06 5.15E-07 1.635104E-01 1.635099E-01 1S -1170.90513 -1170.90513 2S -158.52206 -158.52206 2P* -144.25994 -144.25994 2P -139.23203 -139.23203 3S -24.52002 -24.52002 3P* -19.34130 -19.34130 3P -18.57052 -18.57052 3D* -9.48405 -9.48405 3D -9.34955 -9.34955 4S -3.00492 -3.00492 4P* -1.73482 -1.73482 4P -1.64956 -1.64956 5S -0.25916 -0.25916 14 350 14 5.31E-07 2.599293E+00 -5.505902E-01 -5.505899E-01 4.61E-07 -1.08E-07 3.523948E-01 3.523949E-01 1S -1170.90514 -1170.90514 2S -158.52206 -158.52206 2P* -144.25994 -144.25994 2P -139.23203 -139.23203 3S -24.52002 -24.52002 3P* -19.34130 -19.34130 3P -18.57052 -18.57052 3D* -9.48405 -9.48405 3D -9.34955 -9.34955 4S -3.00492 -3.00492 4P* -1.73482 -1.73482 4P -1.64956 -1.64956 5S -0.25916 -0.25916 Sr RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -3.01975 V= -1.20790 FOR SPIN 2 R-MT= 2.50000 R*V= -3.01975 V= -1.20790 Sr RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -1.1709051E+03 1.1026424E-05 2.0667293E-03 3.9159968E-02 3.8998531E+01 1S 1.000 -1.1709051E+03 1.1026424E-05 2.0667293E-03 3.9159968E-02 3.8998531E+01 2S 1.000 -1.5852206E+02 2.1198011E-03 3.5011970E-02 1.7218400E-01 8.7800053E+00 2S 1.000 -1.5852206E+02 2.1198011E-03 3.5011970E-02 1.7218400E-01 8.7800053E+00 2P* 1.000 -1.4425994E+02 1.4352928E-03 2.6693653E-02 1.4747129E-01 8.7510672E+00 2P* 1.000 -1.4425994E+02 1.4352928E-03 2.6693653E-02 1.4747129E-01 8.7510672E+00 2P 2.000 -1.3923203E+02 1.5741499E-03 2.8100546E-02 1.5165406E-01 8.4108317E+00 1.7124688E+03 2P 2.000 -1.3923203E+02 1.5741499E-03 2.8100546E-02 1.5165406E-01 8.4108317E+00 1.7124688E+03 3S 1.000 -2.4520020E+01 1.2125354E-01 2.7787602E-01 4.9187572E-01 2.9344437E+00 3S 1.000 -2.4520020E+01 1.2125354E-01 2.7787602E-01 4.9187572E-01 2.9344437E+00 3P* 1.000 -1.9341297E+01 1.3252728E-01 2.8210417E-01 4.9134921E-01 2.8245656E+00 3P* 1.000 -1.9341297E+01 1.3252728E-01 2.8210417E-01 4.9134921E-01 2.8245656E+00 3P 2.000 -1.8570519E+01 1.4380293E-01 2.9402312E-01 5.0179110E-01 2.7431124E+00 2.6538189E+02 3P 2.000 -1.8570519E+01 1.4380293E-01 2.9402312E-01 5.0179110E-01 2.7431124E+00 2.6538189E+02 3D* 2.000 -9.4840482E+00 1.8434856E-01 3.0026987E-01 4.9616243E-01 2.5202885E+00 3.6232629E+01 3D* 2.000 -9.4840482E+00 1.8434856E-01 3.0026987E-01 4.9616243E-01 2.5202885E+00 3.6232629E+01 3D 3.000 -9.3495455E+00 1.8958187E-01 3.0461600E-01 4.9984199E-01 2.4991575E+00 3.4842898E+01 3D 3.000 -9.3495455E+00 1.8958187E-01 3.0461600E-01 4.9984199E-01 2.4991575E+00 3.4842898E+01 4S 1.000 -3.0049195E+00 6.7999340E+00 2.0943241E+00 1.3571452E+00 9.9218772E-01 4S 1.000 -3.0049195E+00 6.7999340E+00 2.0943241E+00 1.3571452E+00 9.9218772E-01 4P* 1.000 -1.7348228E+00 1.2537924E+01 2.7525417E+00 1.5447872E+00 8.6274140E-01 4P* 1.000 -1.7348228E+00 1.2537924E+01 2.7525417E+00 1.5447872E+00 8.6274140E-01 4P 2.000 -1.6495575E+00 1.3717979E+01 2.8759202E+00 1.5787431E+00 8.4137730E-01 2.9419404E+01 4P 2.000 -1.6495575E+00 1.3717979E+01 2.8759202E+00 1.5787431E+00 8.4137730E-01 2.9419404E+01 5S 1.000 -2.5915748E-01 7.3143042E+02 2.1407577E+01 4.3333442E+00 2.9259068E-01 5S 1.000 -2.5915748E-01 7.3143042E+02 2.1407577E+01 4.3333442E+00 2.9259068E-01 TOTAL CHARGE FOR SPIN 1 : 19.0000000020737 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 17.8433816949326 TOTAL CHARGE FOR SPIN 2 : 19.0000000020736 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 17.8433816949326 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: 28.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 27.999948 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000052 TOTAL ENERGY (RYD): -6359.595336 SUM OF EI:-3.7769366E+03 NUC:-1.5346649E+04 COUL:-1.0054251E+04 V-XC SPIN 1:-1.3684528E+02 E-XC SPIN 1:-1.0507518E+02 V-XC SPIN 2:-1.3684528E+02 E-XC SPIN 2:-1.0507518E+02 Sr 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 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