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 0.0130 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 925 RADIAL MESH POINTS REACH UP TO 15.9063040851647 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.32E+00 1.922987E+00 -1.224519E+00 -5.275254E-01 9.50E-01 -1.00E+00 0.000000E+00 1.003264E+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 7.53E-01 2.133102E+00 -8.264460E-01 -4.714220E-01 4.23E-01 8.46E-02 6.044016E-01 5.198392E-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 1.825824E+00 -8.308489E-01 -7.610328E-01 6.01E-01 9.85E-02 6.080950E-01 5.095733E-01 1S -513.91532 -513.91336 2S -59.90278 -59.85353 2P* -51.48717 -51.45012 2P -50.57588 -50.53774 3S -6.93664 -6.79183 3P* -4.51044 -4.36646 3P -4.39792 -4.25421 3D* -0.59513 -0.45923 3D -0.58420 -0.44848 4S -0.40368 -0.33539 4 350 4 6.67E-02 2.524608E+00 -3.782941E-01 -4.053196E-01 4.90E-01 -4.48E-02 1.540916E-01 1.989184E-01 1S -513.82236 -513.82163 2S -59.81759 -59.74696 2P* -51.48059 -51.42822 2P -50.56577 -50.51181 3S -6.70748 -6.52311 3P* -4.29224 -4.10998 3P -4.18011 -3.99857 3D* -0.40175 -0.23858 3D -0.39139 -0.22875 4S -0.35257 -0.28382 5 350 5 8.15E-03 1.045670E+00 -3.135871E+00 -3.110534E+00 3.60E-01 -2.06E-02 8.348639E-01 8.554766E-01 1S -514.14815 -514.14739 2S -60.02972 -59.95605 2P* -51.71842 -51.66373 2P -50.80190 -50.74557 3S -6.81705 -6.63171 3P* -4.40027 -4.21706 3P -4.28716 -4.10471 3D* -0.48784 -0.32147 3D -0.47701 -0.31108 4S -0.37465 -0.30469 6 350 6 1.14E-02 2.428319E+00 -4.211358E-01 -4.260026E-01 7.29E-02 7.68E-03 8.513693E-01 8.436926E-01 1S -514.07615 -514.07542 2S -59.99475 -59.91810 2P* -51.68329 -51.62631 2P -50.76686 -50.70819 3S -6.78700 -6.60000 3P* -4.37115 -4.18646 3P -4.25845 -4.07458 3D* -0.46516 -0.29860 3D -0.45448 -0.28841 4S -0.37242 -0.30325 7 350 7 2.37E-03 2.428319E+00 -4.229609E-01 -4.239650E-01 3.31E-02 -1.95E-03 5.025573E-01 5.045103E-01 1S -514.09990 -514.09917 2S -60.02657 -59.94833 2P* -51.71741 -51.65919 2P -50.80085 -50.74092 3S -6.79994 -6.61217 3P* -4.38368 -4.19828 3P -4.27090 -4.08635 3D* -0.47550 -0.30820 3D -0.46477 -0.29796 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.366175E+00 -4.471343E-01 -4.482001E-01 5.88E-03 9.17E-04 8.455255E-01 8.446089E-01 1S -514.09618 -514.09544 2S -60.02912 -59.94974 2P* -51.72118 -51.66208 2P -50.80457 -50.74374 3S -6.79788 -6.60949 3P* -4.38174 -4.19578 3P -4.26900 -4.08391 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.80E-04 2.397046E+00 -4.354303E-01 -4.358575E-01 3.76E-03 5.96E-04 2.042608E-01 2.036652E-01 1S -514.09971 -514.09896 2S -60.03551 -59.95541 2P* -51.72893 -51.66929 2P -50.81226 -50.75087 3S -6.79952 -6.61074 3P* -4.38341 -4.19709 3P -4.27066 -4.08523 3D* -0.47535 -0.30754 3D -0.46462 -0.29732 4S -0.37633 -0.30777 10 350 10 3.61E-04 2.335702E+00 -4.602892E-01 -4.604555E-01 3.30E-04 -1.85E-04 5.194245E-01 5.196092E-01 1S -514.09663 -514.09587 2S -60.03882 -59.95804 2P* -51.73218 -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 -0.30779 11 350 11 1.17E-04 2.728791E+00 -3.685119E-01 -3.684687E-01 4.93E-04 1.46E-04 8.309633E-01 8.308174E-01 1S -514.09530 -514.09454 2S -60.04153 -59.96012 2P* -51.73511 -51.67444 2P -50.81844 -50.75601 3S -6.79995 -6.61042 3P* -4.38372 -4.19673 3P -4.27099 -4.08491 3D* -0.47565 -0.30737 3D -0.46492 -0.29715 4S -0.37639 -0.30778 12 350 12 1.18E-04 2.728791E+00 -3.684957E-01 -3.684521E-01 1.67E-04 -2.04E-05 4.898093E-01 4.898296E-01 1S -514.09519 -514.09443 2S -60.04170 -59.96025 2P* -51.73526 -51.67456 2P -50.81860 -50.75614 3S -6.80003 -6.61047 3P* -4.38379 -4.19677 3P -4.27106 -4.08496 3D* -0.47572 -0.30742 3D -0.46498 -0.29720 4S -0.37638 -0.30777 13 350 13 6.23E-05 2.728791E+00 -3.684793E-01 -3.684564E-01 2.04E-04 1.40E-05 8.443503E-01 8.443364E-01 1S -514.09507 -514.09431 2S -60.04159 -59.96013 2P* -51.73514 -51.67444 2P -50.81848 -50.75602 3S -6.79998 -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 1.62E-05 2.693649E+00 -3.781572E-01 -3.781510E-01 3.43E-05 -3.72E-06 1.850105E-01 1.850143E-01 1S -514.09506 -514.09430 2S -60.04158 -59.96012 2P* -51.73513 -51.67443 2P -50.81847 -50.75600 3S -6.79998 -6.61037 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 4.88E-06 2.428319E+00 -4.240694E-01 -4.240715E-01 4.60E-05 5.91E-06 8.443329E-01 8.443270E-01 1S -514.09505 -514.09428 2S -60.04156 -59.96009 2P* -51.73512 -51.67440 2P -50.81846 -50.75597 3S -6.79999 -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 16 350 16 3.92E-06 2.428319E+00 -4.240702E-01 -4.240719E-01 6.32E-06 1.29E-06 8.400155E-01 8.400142E-01 1S -514.09505 -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 17 350 17 6.85E-07 2.492095E+00 -4.419972E-01 -4.419969E-01 4.69E-06 -7.35E-07 5.612155E-01 5.612162E-01 1S -514.09505 -514.09428 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81846 -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 18 350 18 5.64E-07 1.825824E+00 -8.016058E-01 -8.016062E-01 2.10E-06 1.72E-07 8.355040E-01 8.355038E-01 1S -514.09505 -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 19 350 19 2.88E-07 1.802310E+00 -8.264636E-01 -8.264638E-01 3.09E-07 -5.32E-08 5.053097E-01 5.053097E-01 1S -514.09505 -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= 2.46000 R*V= -2.23222 V= -0.90740 FOR SPIN 2 R-MT= 2.46000 R*V= -2.03055 V= -0.82543 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1409505E+02 5.4317567E-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 9.2072500E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674397E+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 5.4253577E+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 -6.7999953E+00 9.4835778E-01 7.6227684E-01 8.1216227E-01 1.7478565E+00 3S 1.000 -6.6103507E+00 9.5732551E-01 7.6511675E-01 8.1357008E-01 1.7437205E+00 3P* 1.000 -4.3837618E+00 1.3220740E+00 8.6263456E-01 8.5438304E-01 1.6171013E+00 3P* 1.000 -4.1966630E+00 1.3460978E+00 8.6850996E-01 8.5697192E-01 1.6118424E+00 3P 2.000 -4.2710304E+00 1.3837110E+00 8.8210685E-01 8.6395441E-01 1.5943377E+00 5.8047686E+01 3P 2.000 -4.0848512E+00 1.4097402E+00 8.8831903E-01 8.6665851E-01 1.5890111E+00 5.7572376E+01 3D* 2.000 -4.7568298E-01 1.1479183E+01 1.8959585E+00 1.1744479E+00 1.1861878E+00 4.7829798E+00 3D* 2.000 -3.0733235E-01 1.7599016E+01 2.1961042E+00 1.2422657E+00 1.1514578E+00 4.5574225E+00 3D 2.500 -4.6494924E-01 1.1889177E+01 1.9250307E+00 1.1825820E+00 1.1792877E+00 4.6874379E+00 3D 0.000 -2.9711811E-01 1.8489775E+01 2.2410823E+00 1.2532691E+00 1.1436626E+00 4.4594324E+00 4S 1.000 -3.7634250E-01 2.0349795E+02 1.0753936E+01 3.0347140E+00 4.2931960E-01 4S 0.500 -3.0775838E-01 2.6234393E+02 1.2030260E+01 3.1978484E+00 4.0759048E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002718 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5811943646089 TOTAL CHARGE FOR SPIN 2 : 11.5000000002719 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9981182944178 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: 11.999400 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000600 TOTAL ENERGY (RYD): -2545.132867 SUM OF EI:-1.4967105E+03 NUC:-6.0957533E+03 COUL:-3.9325185E+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 Ge 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 0.0032/32 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.5600000E+02 1S 1.000 -2.5600000E+02 2S 1.000 -6.4000000E+01 2S 1.000 -6.4000000E+01 2P* 1.000 -6.4000000E+01 2P* 1.000 -6.4000000E+01 2P 2.000 -6.4000000E+01 2P 2.000 -6.4000000E+01 3S 1.000 -2.8444444E+01 3S 1.000 -2.8444444E+01 3P* 1.000 -2.8444444E+01 3P* 1.000 -2.8444444E+01 3P 2.000 -2.8444444E+01 3P 2.000 -2.8444444E+01 3D* 2.000 -2.8444444E+01 N 3D* 2.000 -2.8444444E+01 N 3D 3.000 -2.8444444E+01 N 3D 3.000 -2.8444444E+01 N 4S 1.000 -1.6000000E+01 N 4S 1.000 -1.6000000E+01 N 4P* 1.000 -1.6000000E+01 N 4P* 0.000 -1.6000000E+01 N 4P 1.000 -1.6000000E+01 N 4P 0.000 -1.6000000E+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 937 RADIAL MESH POINTS REACH UP TO 16.0748819525899 A.U. Ge RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.45E+00 1.942663E+00 -1.269622E+00 -5.175959E-01 9.62E-01 -1.00E+00 0.000000E+00 1.002685E+00 1S -795.60784 -795.60784 2S -102.87137 -102.87137 2P* -91.81532 -91.81532 2P -89.56057 -89.56057 3S -15.97929 -15.97929 3P* -12.32628 -12.32628 3P -11.99786 -11.99786 3D* -5.76870 -5.76870 3D -5.71878 -5.71878 4S -2.10989 -2.10989 4P* -1.26629 -1.26629 4P -1.23059 -1.23059 2 350 2 7.55E-01 2.208099E+00 -8.004151E-01 -4.559783E-01 4.35E-01 1.40E-01 6.534756E-01 5.132380E-01 1S -797.28801 -797.28454 2S -100.88879 -100.88653 2P* -89.80109 -89.79752 2P -87.52056 -87.51706 3S -14.01589 -14.01072 3P* -10.36374 -10.35785 3P -10.04946 -10.04351 3D* -3.81936 -3.81103 3D -3.77459 -3.76617 4S -1.47791 -1.42998 4P* -0.76360 -0.71853 4P -0.73950 -0.69476 3 350 3 5.75E-02 2.446333E+00 -4.640789E-01 -4.388545E-01 6.51E-01 1.35E-01 6.144604E-01 4.798884E-01 1S -802.76099 -802.75591 2S -100.43959 -100.43663 2P* -89.10106 -89.09607 2P -86.78881 -86.78392 3S -12.65162 -12.64527 3P* -8.96379 -8.95674 3P -8.64978 -8.64272 3D* -2.45569 -2.44439 3D -2.41241 -2.40093 4S -0.94711 -0.84318 4P* -0.36244 -0.25684 4P -0.34769 -0.24232 4 350 4 1.60E-02 3.080590E+00 -3.215072E-01 -3.267351E-01 1.73E-01 2.18E-02 4.962197E-01 4.744281E-01 1S -804.85354 -804.84883 2S -100.50113 -100.49875 2P* -89.21633 -89.21182 2P -86.88526 -86.88087 3S -12.37552 -12.37016 3P* -8.69366 -8.68751 3P -8.37924 -8.37305 3D* -2.18644 -2.17514 3D -2.14369 -2.13217 4S -0.88900 -0.77943 4P* -0.32579 -0.21387 4P -0.31213 -0.20049 5 350 5 7.83E-03 3.080590E+00 -3.234676E-01 -3.260187E-01 1.87E-02 -3.15E-03 3.520001E-01 3.551452E-01 1S -805.46628 -805.46201 2S -100.62312 -100.62118 2P* -89.45740 -89.45340 2P -87.11579 -87.11191 3S -12.36493 -12.35990 3P* -8.69524 -8.68940 3P -8.38018 -8.37426 3D* -2.17199 -2.16076 3D -2.12920 -2.11774 4S -0.89278 -0.78372 4P* -0.32934 -0.21774 4P -0.31556 -0.20424 6 350 6 2.00E-03 2.542155E+00 -4.952004E-01 -4.942141E-01 1.11E-02 -1.71E-03 5.449045E-01 5.466098E-01 1S -805.42461 -805.42041 2S -100.73661 -100.73543 2P* -89.59142 -89.58813 2P -87.24868 -87.24553 3S -12.35882 -12.35418 3P* -8.68715 -8.68163 3P -8.37282 -8.36720 3D* -2.16277 -2.15158 3D -2.11996 -2.10852 4S -0.89689 -0.78768 4P* -0.33244 -0.22009 4P -0.31862 -0.20650 7 350 7 1.82E-03 2.542155E+00 -4.948305E-01 -4.939324E-01 2.87E-03 -7.71E-04 5.081056E-01 5.088761E-01 1S -805.38939 -805.38520 2S -100.77659 -100.77544 2P* -89.63804 -89.63480 2P -87.29522 -87.29210 3S -12.36517 -12.36051 3P* -8.69308 -8.68754 3P -8.37876 -8.37312 3D* -2.16779 -2.15662 3D -2.12490 -2.11349 4S -0.89773 -0.78896 4P* -0.33298 -0.22072 4P -0.31915 -0.20710 8 350 8 5.63E-04 2.710270E+00 -4.317360E-01 -4.314932E-01 2.25E-03 3.15E-04 9.931990E-01 9.928840E-01 1S -805.36298 -805.35879 2S -100.76237 -100.76122 2P* -89.62279 -89.61955 2P -87.28016 -87.27705 3S -12.36139 -12.35675 3P* -8.68949 -8.68396 3P -8.37525 -8.36961 3D* -2.16474 -2.15358 3D -2.12189 -2.11048 4S -0.89692 -0.78837 4P* -0.33237 -0.22025 4P -0.31855 -0.20663 9 350 9 3.18E-04 2.710270E+00 -4.316113E-01 -4.314739E-01 4.87E-04 6.94E-05 1.707778E-01 1.707084E-01 1S -805.36905 -805.36487 2S -100.76387 -100.76275 2P* -89.62414 -89.62092 2P -87.28148 -87.27838 3S -12.36214 -12.35751 3P* -8.69018 -8.68467 3P -8.37593 -8.37031 3D* -2.16532 -2.15417 3D -2.12246 -2.11107 4S -0.89701 -0.78851 4P* -0.33245 -0.22035 4P -0.31863 -0.20673 10 350 10 8.99E-05 3.080590E+00 -3.256916E-01 -3.257209E-01 2.72E-04 4.33E-05 1.828793E-01 1.828360E-01 1S -805.37167 -805.36749 2S -100.76423 -100.76311 2P* -89.62436 -89.62115 2P -87.28169 -87.27861 3S -12.36236 -12.35773 3P* -8.69037 -8.68486 3P -8.37613 -8.37051 3D* -2.16547 -2.15433 3D -2.12261 -2.11123 4S -0.89701 -0.78858 4P* -0.33246 -0.22041 4P -0.31865 -0.20679 11 350 11 2.40E-05 2.071133E+00 -7.529116E-01 -7.528935E-01 2.61E-04 3.00E-05 2.084774E-01 2.084474E-01 1S -805.37169 -805.36751 2S -100.76444 -100.76333 2P* -89.62444 -89.62123 2P -87.28178 -87.27870 3S -12.36261 -12.35799 3P* -8.69058 -8.68509 3P -8.37635 -8.37074 3D* -2.16567 -2.15454 3D -2.12281 -2.11143 4S -0.89704 -0.78866 4P* -0.33249 -0.22046 4P -0.31867 -0.20684 12 350 12 1.23E-05 1.623782E+00 -1.181866E+00 -1.181880E+00 2.42E-05 3.25E-06 4.720147E-01 4.720115E-01 1S -805.37169 -805.36751 2S -100.76439 -100.76328 2P* -89.62440 -89.62119 2P -87.28173 -87.27865 3S -12.36257 -12.35796 3P* -8.69054 -8.68505 3P -8.37631 -8.37070 3D* -2.16562 -2.15450 3D -2.12277 -2.11139 4S -0.89703 -0.78865 4P* -0.33249 -0.22046 4P -0.31867 -0.20684 13 350 13 4.85E-06 1.562576E+00 -1.289162E+00 -1.289168E+00 7.14E-06 -1.34E-06 5.415784E-01 5.415797E-01 1S -805.37169 -805.36751 2S -100.76440 -100.76330 2P* -89.62441 -89.62121 2P -87.28175 -87.27867 3S -12.36257 -12.35796 3P* -8.69055 -8.68506 3P -8.37631 -8.37071 3D* -2.16563 -2.15451 3D -2.12277 -2.11140 4S -0.89704 -0.78865 4P* -0.33249 -0.22046 4P -0.31867 -0.20684 14 350 14 2.48E-06 1.562576E+00 -1.289167E+00 -1.289170E+00 2.99E-06 1.24E-06 6.120002E-01 6.119989E-01 1S -805.37169 -805.36751 2S -100.76440 -100.76329 2P* -89.62441 -89.62120 2P -87.28174 -87.27866 3S -12.36257 -12.35796 3P* -8.69054 -8.68506 3P -8.37631 -8.37071 3D* -2.16562 -2.15450 3D -2.12277 -2.11140 4S -0.89703 -0.78865 4P* -0.33249 -0.22046 4P -0.31867 -0.20684 15 350 15 1.03E-06 3.041387E+00 -3.352838E-01 -3.352841E-01 3.22E-06 -4.30E-07 5.226646E-01 5.226651E-01 1S -805.37169 -805.36751 2S -100.76439 -100.76329 2P* -89.62441 -89.62120 2P -87.28174 -87.27866 3S -12.36257 -12.35796 3P* -8.69054 -8.68506 3P -8.37631 -8.37071 3D* -2.16562 -2.15450 3D -2.12277 -2.11140 4S -0.89704 -0.78865 4P* -0.33249 -0.22046 4P -0.31867 -0.20684 16 350 16 4.45E-07 2.265389E+00 -6.272866E-01 -6.272863E-01 1.41E-06 -2.21E-07 5.681597E-01 5.681599E-01 1S -805.37169 -805.36751 2S -100.76439 -100.76329 2P* -89.62441 -89.62120 2P -87.28174 -87.27866 3S -12.36257 -12.35796 3P* -8.69054 -8.68506 3P -8.37631 -8.37071 3D* -2.16562 -2.15450 3D -2.12277 -2.11140 4S -0.89704 -0.78865 4P* -0.33249 -0.22046 4P -0.31867 -0.20684 17 350 17 1.86E-07 2.236561E+00 -6.439578E-01 -6.439577E-01 2.81E-07 5.69E-08 2.426708E-01 2.426708E-01 1S -805.37169 -805.36751 2S -100.76439 -100.76329 2P* -89.62441 -89.62120 2P -87.28174 -87.27866 3S -12.36257 -12.35796 3P* -8.69054 -8.68506 3P -8.37631 -8.37071 3D* -2.16562 -2.15450 3D -2.12277 -2.11140 4S -0.89704 -0.78865 4P* -0.33249 -0.22046 4P -0.31867 -0.20684 Ge RHFS FOR SPIN 1 R-MT= 2.18000 R*V= -2.95841 V= -1.35707 FOR SPIN 2 R-MT= 2.18000 R*V= -2.60855 V= -1.19658 Ge RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.0537169E+02 2.2749658E-05 2.9728430E-03 4.6998526E-02 3.2384020E+01 1S 1.000 -8.0536751E+02 2.2749402E-05 2.9728222E-03 4.6998357E-02 3.2384125E+01 2S 1.000 -1.0076439E+02 4.6896795E-03 5.1973777E-02 2.0978927E-01 7.1495461E+00 2S 1.000 -1.0076329E+02 4.6894898E-03 5.1973331E-02 2.0978910E-01 7.1494673E+00 2P* 1.000 -8.9624407E+01 3.2933495E-03 4.0343037E-02 1.8123350E-01 7.1108629E+00 2P* 1.000 -8.9621201E+01 3.2934059E-03 4.0343966E-02 1.8123623E-01 7.1107252E+00 2P 2.000 -8.7281740E+01 3.5163442E-03 4.1832924E-02 1.8483696E-01 6.9168228E+00 9.5870961E+02 2P 2.000 -8.7278665E+01 3.5163837E-03 4.1833771E-02 1.8483952E-01 6.9166944E+00 9.5866006E+02 3S 1.000 -1.2362570E+01 3.2668056E-01 4.4956101E-01 6.2411789E-01 2.2919398E+00 3S 1.000 -1.2357962E+01 3.2602721E-01 4.4933041E-01 6.2400947E-01 2.2920565E+00 3P* 1.000 -8.6905442E+00 4.0573056E-01 4.8244969E-01 6.3993286E-01 2.1642818E+00 3P* 1.000 -8.6850573E+00 4.0387610E-01 4.8183910E-01 6.3964028E-01 2.1647932E+00 3P 2.000 -8.3763079E+00 4.3379919E-01 4.9868663E-01 6.5065749E-01 2.1175371E+00 1.2961883E+02 3P 2.000 -8.3707065E+00 4.3158899E-01 4.9796881E-01 6.5031484E-01 2.1181325E+00 1.2967078E+02 3D* 2.000 -2.1656241E+00 1.2234035E+00 6.9677288E-01 7.3574375E-01 1.7853947E+00 1.4412480E+01 3D* 2.000 -2.1545046E+00 1.1619969E+00 6.8516755E-01 7.3112398E-01 1.7912695E+00 1.4491164E+01 3D 3.000 -2.1227658E+00 1.2644449E+00 7.0756794E-01 7.4122327E-01 1.7723539E+00 1.3993941E+01 3D 3.000 -2.1113988E+00 1.1991519E+00 6.9537300E-01 7.3639590E-01 1.7784202E+00 1.4073458E+01 4S 1.000 -8.9703549E-01 4.5614874E+01 5.2101469E+00 2.1238566E+00 6.1681167E-01 4S 1.000 -7.8865163E-01 4.5654567E+01 5.1636561E+00 2.1096828E+00 6.2501615E-01 4P* 1.000 -3.3249057E-01 1.6831288E+02 9.4317420E+00 2.8171648E+00 4.6295672E-01 4P* 0.000 -2.2045924E-01 2.0434528E+02 1.0129309E+01 2.8999721E+00 4.5581377E-01 4P 1.000 -3.1867240E-01 1.8184845E+02 9.7961223E+00 2.8706260E+00 4.5373407E-01 5.7244380E+00 4P 0.000 -2.0683871E-01 2.2492790E+02 1.0600385E+01 2.9653275E+00 4.4526149E-01 5.6183211E+00 TOTAL CHARGE FOR SPIN 1 : 17.0000000008093 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.2022442825880 TOTAL CHARGE FOR SPIN 2 : 15.0000000008093 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.5650238164987 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: 17.998868 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001132 TOTAL ENERGY (RYD): -4197.924737 SUM OF EI:-2.4399031E+03 NUC:-1.0131478E+04 COUL:-6.5197090E+03 V-XC SPIN 1:-1.0435186E+02 E-XC SPIN 1:-8.0227251E+01 V-XC SPIN 2:-1.0273955E+02 E-XC SPIN 2:-7.9001459E+01 Ge 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 Mg 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 0.0012/12 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -3.6000000E+01 1S 1.000 -3.6000000E+01 2S 1.000 -9.0000000E+00 2S 1.000 -9.0000000E+00 2P* 1.000 -9.0000000E+00 2P* 1.000 -9.0000000E+00 2P 2.000 -9.0000000E+00 2P 2.000 -9.0000000E+00 3S 1.000 -4.0000000E+00 N 3S 1.000 -4.0000000E+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. Mg RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 9.34E-01 1.607811E+00 -1.353831E+00 -7.000634E-01 8.83E-01 -1.00E+00 0.000000E+00 1.009327E+00 1S -92.02193 -92.02193 2S -7.98371 -7.98371 2P* -5.71295 -5.71295 2P -5.69005 -5.69005 3S -0.93622 -0.93622 2 350 2 5.60E-01 1.715643E+00 -1.036658E+00 -6.646688E-01 2.78E-01 8.08E-02 5.539841E-01 4.731513E-01 1S -91.68424 -91.68424 2S -7.05167 -7.05167 2P* -4.71025 -4.71025 2P -4.68842 -4.68842 3S -0.67639 -0.67639 3 350 3 4.10E-02 1.953488E+00 -6.102270E-01 -5.861706E-01 4.68E-01 1.17E-01 5.589180E-01 4.419691E-01 1S -92.04970 -92.04970 2S -5.97520 -5.97520 2P* -3.57116 -3.57116 2P -3.54991 -3.54991 3S -0.35952 -0.35952 4 350 4 1.76E-02 1.671668E+00 -7.823244E-01 -7.963071E-01 4.41E-02 9.45E-03 5.100886E-01 5.006338E-01 1S -92.31912 -92.31912 2S -5.86466 -5.86466 2P* -3.44503 -3.44503 2P -3.42389 -3.42389 3S -0.34368 -0.34368 5 350 5 1.11E-02 1.671668E+00 -7.875679E-01 -7.964037E-01 2.71E-03 2.25E-03 9.909981E-01 9.887496E-01 1S -92.56961 -92.56961 2S -5.87021 -5.87021 2P* -3.44147 -3.44147 2P -3.42027 -3.42027 3S -0.34437 -0.34437 6 350 6 1.34E-03 1.760774E+00 -7.075977E-01 -7.085497E-01 3.69E-03 -6.74E-04 2.864785E-01 2.871525E-01 1S -92.56778 -92.56778 2S -5.86479 -5.86479 2P* -3.43603 -3.43603 2P -3.41485 -3.41485 3S -0.34564 -0.34564 7 350 7 2.63E-04 1.650105E+00 -8.210723E-01 -8.208563E-01 8.53E-04 -2.47E-04 9.639050E-01 9.641515E-01 1S -92.57925 -92.57925 2S -5.86729 -5.86729 2P* -3.43896 -3.43896 2P -3.41776 -3.41776 3S -0.34591 -0.34591 8 350 8 9.92E-05 1.903417E+00 -6.116641E-01 -6.117248E-01 2.18E-04 3.69E-05 2.968904E-01 2.968535E-01 1S -92.57845 -92.57845 2S -5.86777 -5.86777 2P* -3.43943 -3.43943 2P -3.41824 -3.41824 3S -0.34584 -0.34584 9 350 9 2.60E-05 1.760774E+00 -7.084019E-01 -7.083835E-01 8.88E-05 1.90E-05 2.869469E-01 2.869279E-01 1S -92.57757 -92.57757 2S -5.86808 -5.86808 2P* -3.43974 -3.43974 2P -3.41854 -3.41854 3S -0.34584 -0.34584 10 350 10 1.06E-05 1.449198E+00 -1.077815E+00 -1.077804E+00 1.47E-05 4.06E-06 2.968345E-01 2.968305E-01 1S -92.57748 -92.57748 2S -5.86814 -5.86814 2P* -3.43979 -3.43979 2P -3.41859 -3.41859 3S -0.34584 -0.34584 11 350 11 1.50E-06 6.072340E-01 -6.008896E+00 -6.008905E+00 2.98E-06 2.85E-06 8.684071E-01 8.684042E-01 1S -92.57741 -92.57741 2S -5.86814 -5.86814 2P* -3.43978 -3.43978 2P -3.41858 -3.41858 3S -0.34584 -0.34584 12 350 12 1.02E-06 1.306233E+00 -1.321818E+00 -1.321817E+00 2.19E-06 -6.64E-07 1.000510E+00 1.000511E+00 1S -92.57743 -92.57743 2S -5.86814 -5.86814 2P* -3.43978 -3.43978 2P -3.41859 -3.41859 3S -0.34584 -0.34584 13 350 13 7.42E-07 1.306233E+00 -1.321818E+00 -1.321817E+00 3.04E-07 9.18E-08 4.464594E-01 4.464593E-01 1S -92.57743 -92.57743 2S -5.86815 -5.86815 2P* -3.43978 -3.43978 2P -3.41859 -3.41859 3S -0.34584 -0.34584 Mg RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -2.06803 V= -0.82721 FOR SPIN 2 R-MT= 2.50000 R*V= -2.06803 V= -0.82721 Mg RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -9.2577434E+01 1.3746902E-03 2.2996192E-02 1.3061669E-01 1.1628715E+01 1S 1.000 -9.2577434E+01 1.3746902E-03 2.2996192E-02 1.3061669E-01 1.1628715E+01 2S 1.000 -5.8681454E+00 6.5837547E-01 5.8551991E-01 6.9712548E-01 2.1014000E+00 2S 1.000 -5.8681454E+00 6.5837547E-01 5.8551991E-01 6.9712548E-01 2.1014000E+00 2P* 1.000 -3.4397841E+00 8.8736550E-01 6.0864623E-01 6.8787345E-01 1.9610258E+00 2P* 1.000 -3.4397841E+00 8.8736550E-01 6.0864623E-01 6.8787345E-01 1.9610258E+00 2P 2.000 -3.4185908E+00 8.9880690E-01 6.1264226E-01 6.9019647E-01 1.9529897E+00 2.5417493E+01 2P 2.000 -3.4185908E+00 8.9880690E-01 6.1264226E-01 6.9019647E-01 1.9529897E+00 2.5417493E+01 3S 1.000 -3.4583950E-01 2.4188601E+02 1.1654264E+01 3.1504243E+00 4.2176060E-01 3S 1.000 -3.4583950E-01 2.4188601E+02 1.1654264E+01 3.1504243E+00 4.2176060E-01 TOTAL CHARGE FOR SPIN 1 : 6.00000000000616 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 5.33684523391013 TOTAL CHARGE FOR SPIN 2 : 6.00000000000616 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 5.33684523391014 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: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -400.559923 SUM OF EI:-2.1813677E+02 NUC:-9.6090626E+02 COUL:-5.7714289E+02 V-XC SPIN 1:-2.1067978E+01 E-XC SPIN 1:-1.6338713E+01 V-XC SPIN 2:-2.1067978E+01 E-XC SPIN 2:-1.6338713E+01 Mg 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