$ Set NoOn $ VERIFY = F$VERIFY(F$TRNLNM("SYLOGIN_VERIFY")) %SET-W-NOTSET, error modifying CFAKU1$DKB0: -SET-E-INVDEV, device is invalid for requested operation $ EXIT SET DEF 0300 $SET VERIFY=NOIMAGE $ASSIGN B0300EZ.PUN FOR007 $ASSIGN H0300EZ.HAM FOR001 $ASSIGN B0300EZ.EIG FOR003 $ASSIGN EAV0300EZ.DAT FOR066 $ASSIGN POOL:B0300E15 FOR015 $ASSIGN POOL:B0300E16 FOR016 $RUN CRAY:LEASTE NPAR 59 NJ 7 FIRSTJ 0.5 1 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 2 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 3 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 4 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 5 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 6 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 7 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 8 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 9 s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 A s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 B s 1 d 0 g 0 i 0 s 0 s 0 s 0 s 0 C s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 D s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 E s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 F s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 G s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 H s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 I s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 J s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 K s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 L s 0 d 1 g 0 i 0 s 0 s 0 s 0 s 0 M s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 N s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 O s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 P s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 Q s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 R s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 S s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 T s 0 d 0 g 1 i 0 s 0 s 0 s 0 s 0 U s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 V s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 W s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 X s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 Y s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 Z s 0 d 0 g 0 i 1 s 0 s 0 s 0 s 0 LS STATES FOR LOWEST CONFIGURATION 0.5 1(2S)2S 1 TOTAL 1 11 10 10 8 8 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59 11 1 0 11 21 31 39 47 53 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 0 1 reverted to Johansson instead of NIST web site 2 3 Johansson, I. 1958. Arkiv fur Fysik 15, 169-179. 4 5 6 7 8 9 0 0 0 0 0.300 2.000 2 1.0 60 90 90 80 60 40 30 20 20 20 20 0 0 0 0 0 0 0 0 0 0 0 0 2 1.0 11 10 10 8 8 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.00 1s2 2s 1s2 3s 1s2 4s 1s2 5s 1s2 6s 1s2 7s 1s2 8s 1s2 9s 1s2 10s 1s2 11s 1s2 12s 1s2 3d 1s2 4d 1s2 5d 1s2 6d 1s2 7d 1s2 8d 1s2 9d 1s2 10d 1s2 11d 1s2 12d 1s2 5g 1s2 6g 1s2 7g 1s2 8g 1s2 9g 1s2 10g 1s2 11g 1s2 12g 1s2 7i 1s2 8i 1s2 9i 1s2 10i 1s2 11i 1s2 12i SENORITY MIXING CORRECTIONS 0 0.5 0.000 1s2.2s 2S 1s2.2s 2S 0 0.5 27206.100 1s2.3s 2S 1s2.3s 2S 0 0.5 35012.044 1s2.4s 2S 1s2.4s 2S 0 0.5 38299.473 1s2.5s 2S 1s2.5s 2S 0 0.5 39987.611 1s2.6s 2S 1s2.6s 2S 0 0.5 40967.99 1s2.7s 2S 1s2.7s 2S 0 0.5 41587.43 1s2.8s 2S 1s2.8s 2S 0 0.5 42003.52 R 1s2.9s 2S 1s2.9s 2S 0 0.5 42296.53 R 1s2.10s 2S 1s2.10s 2S 0 0.5 42510.58 R 1s2.11s 2S 1s2.11s 2S 0 0.5 42671.69 R 1s2.12s 2S 1s2.12s 2S 0 1.5 31283.059 1s2.3d 2D 1s2.3d 2D 0 1.5 36623.354 1s2.4d 2D 1s2.4d 2D 0 1.5 39094.897 1s2.5d 2D 1s2.5d 2D 0 1.5 40437.280 1s2.6d 2D 1s2.6d 2D 0 1.5 41246.59 1s2.7d 2D 1s2.7d 2D 0 1.5 41771.79 1s2.8d 2D 1s2.8d 2D 0 1.5 42131.89 1s2.9d 2D 1s2.9d 2D 0 1.5 42389.41 P 1s2.10d 2D 1s2.10d 2D 0 1.5 42579.95 P 1s2.11d 2D 1s2.11d 2D 0 1.5 42724.87 P 1s2.12d 2D 1s2.12d 2D 0 2.5 31283.098 1s2.3d 2D 1s2.3d 2D 0 2.5 36623.369 1s2.4d 2D 1s2.4d 2D 0 2.5 39094.897 1s2.5d 2D 1s2.5d 2D 0 2.5 40437.284 1s2.6d 2D 1s2.6d 2D 0 2.5 41246.59 1s2.7d 2D 1s2.7d 2D 0 2.5 41771.79 1s2.8d 2D 1s2.8d 2D 0 2.5 42131.89 1s2.9d 2D 1s2.9d 2D 0 2.5 42389.41 P 1s2.10d 2D 1s2.10d 2D 0 2.5 42579.95 P 1s2.11d 2D 1s2.11d 2D 0 2.5 42724.87 P 1s2.12d 2D 1s2.12d 2D 0 3.5 39097.85 P 1s2.5g 2G 1s2.5g 2G 0 3.5 40439.02 P 1s2.6g 2G 1s2.6g 2G 0 3.5 41247.70 P 1s2.7g 2G 1s2.7g 2G 0 3.5 41772.57 P 1s2.8g 2G 1s2.8g 2G 0 3.5 42133.41 P 1s2.9g 2G 1s2.9g 2G 0 3.5 42389.81 P 1s2.10g 2G 1s2.10g 2G 0 3.5 42580.25 P 1s2.11g 2G 1s2.11g 2G 0 3.5 42725.11 P 1s2.12g 2G 1s2.12g 2G 0 4.5 39097.85 P 1s2.5g 2G 1s2.5g 2G 0 4.5 40439.02 P 1s2.6g 2G 1s2.6g 2G 0 4.5 41247.70 P 1s2.7g 2G 1s2.7g 2G 0 4.5 41772.57 P 1s2.8g 2G 1s2.8g 2G 0 4.5 42133.41 P 1s2.9g 2G 1s2.9g 2G 0 4.5 42389.81 P 1s2.10g 2G 1s2.10g 2G 0 4.5 42580.25 P 1s2.11g 2G 1s2.11g 2G 0 4.5 42725.11 P 1s2.12g 2G 1s2.12g 2G 0 5.5 41247.70 P 1s2.7i 2I 1s2.7i 2I 0 5.5 41772.57 P 1s2.8i 2I 1s2.8i 2I 0 5.5 42133.41 P 1s2.9i 2I 1s2.9i 2I 0 5.5 42389.81 P 1s2.10i 2I 1s2.10i 2I 0 5.5 42580.25 P 1s2.11i 2I 1s2.11i 2I 0 5.5 42725.11 P 1s2.12i 2I 1s2.12i 2I 0 6.5 41247.70 P 1s2.7i 2I 1s2.7i 2I 0 6.5 41772.57 P 1s2.8i 2I 1s2.8i 2I 0 6.5 42133.41 P 1s2.9i 2I 1s2.9i 2I 0 6.5 42389.81 P 1s2.10i 2I 1s2.10i 2I 0 6.5 42580.25 P 1s2.11i 2I 1s2.11i 2I 0 6.5 42725.11 P 1s2.12i 2I 1s2.12i 2I 59 0.0 35 LEAST SQUARES 1 1 EAV 0.0 0.0 0.0 1.000 0 0.0 0 1s2 2s 2 2 EAV 27206.1 0.0 28713.4 1.000 0 -1875.0 0 1s2 3s 3 3 EAV 35012.0 0.0 36753.6 1.000 0 -1875.0 0 1s2 4s 4 4 EAV 38299.5 0.0 40111.5 1.000 0 -1875.0 0 1s2 5s 5 5 EAV 39987.6 0.0 41828.0 1.000 0 -1875.0 0 1s2 6s 6 6 EAV 40968.0 0.0 42822.0 1.000 0 -1875.0 0 1s2 7s 7 7 EAV 41587.4 0.0 43448.8 1.000 0 -1875.0 0 1s2 8s 8 8 EAV 42003.5 0.0 43869.2 1.000 0 -1875.0 0 1s2 9s 9 9 EAV 42296.5 0.0 44164.9 1.000 0 -1875.0 0 1s2 10s 10 A EAV 42510.6 0.0 44380.7 1.000 0 -1875.0 0 1s2 11s 11 B EAV 42671.7 0.0 44543.1 1.000 0 -1875.0 0 1s2 12s 12 C EAV 31283.1 0.0 33129.5 1.000 0 -1875.0 0 1s2 3d 13 C ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 14 D EAV 36623.4 0.0 38482.6 1.000 0 -1875.0 0 1s2 4d 15 D ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 16 E EAV 39094.9 0.0 40961.0 1.000 0 -1875.0 0 1s2 5d 17 E ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 18 F EAV 40437.3 0.0 42306.9 1.000 0 -1875.0 0 1s2 6d 19 F ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 20 G EAV 41246.6 0.0 43118.2 1.000 0 -1875.0 0 1s2 7d 21 G ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 22 H EAV 41771.8 0.0 43644.6 1.000 0 -1875.0 0 1s2 8d 23 H ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 24 I EAV 42131.9 0.0 44005.3 1.000 0 -1875.0 0 1s2 9d 25 I ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 26 J EAV 42389.4 0.0 44263.3 1.000 0 -1875.0 0 1s2 10d 27 J ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 28 K EAV 42579.9 0.0 44454.2 1.000 0 -1875.0 0 1s2 11d 29 K ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 30 L EAV 42724.9 0.0 44599.3 1.000 0 -1875.0 0 1s2 12d 31 L ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 32 M EAV 39097.8 0.0 40972.9 1.000 0 -1875.0 0 1s2 5g 33 M ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 34 N EAV 40439.0 0.0 42314.1 1.000 0 -1875.0 0 1s2 6g 35 N ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 36 O EAV 41247.7 0.0 43122.8 1.000 0 -1875.0 0 1s2 7g 37 O ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 38 P EAV 41772.6 0.0 43647.7 1.000 0 -1875.0 0 1s2 8g 39 P ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 40 Q EAV 42133.4 0.0 44007.6 1.000 0 -1875.0 0 1s2 9g 41 Q ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 42 R EAV 42389.8 0.0 44265.0 1.000 0 -1875.0 0 1s2 10g 43 R ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 44 S EAV 42580.3 0.0 44455.4 1.000 0 -1875.0 0 1s2 11g 45 S ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 46 T EAV 42725.1 0.0 44600.3 1.000 0 -1875.0 0 1s2 12g 47 T ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 48 U EAV 41247.7 0.0 43122.8 1.000 0 -1875.0 0 1s2 7i 49 U ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 50 V EAV 41772.6 0.0 43647.7 1.000 0 -1875.0 0 1s2 8i 51 V ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 52 W EAV 42133.4 0.0 44007.6 1.000 0 -1875.0 0 1s2 9i 53 W ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 54 X EAV 42389.8 0.0 44265.0 1.000 0 -1875.0 0 1s2 10i 55 X ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 56 Y EAV 42580.3 0.0 44455.4 1.000 0 -1875.0 0 1s2 11i 57 Y ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 58 Z EAV 42725.1 0.0 44600.3 1.000 0 -1875.0 0 1s2 12i 59 Z ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 3.00 J 0.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 0.000 0.000 0.0 2.002 1s2.2s 2S 1.000 1(2S)2S 1 2 27206.100 27206.100 0.0 2.002 1s2.3s 2S 1.000 2(2S)2S 2 3 35012.044 35012.000 0.0 2.002 1s2.4s 2S 1.000 3(2S)2S 3 4 38299.473 38299.500 0.0 2.002 1s2.5s 2S 1.000 4(2S)2S 4 5 39987.611 39987.600 0.0 2.002 1s2.6s 2S 1.000 5(2S)2S 5 6 40967.99 40968.000 0.0 2.002 1s2.7s 2S 1.000 6(2S)2S 6 7 41587.43 41587.400 0.0 2.002 1s2.8s 2S 1.000 7(2S)2S 7 8 42003.52 R 42003.500 0.0 2.002 1s2.9s 2S 1.000 8(2S)2S 8 9 42296.53 R 42296.500 0.0 2.002 1s2.10s 2S 1.000 9(2S)2S 9 10 42510.58 R 42510.600 0.0 2.002 1s2.11s 2S 1.000 A(2S)2S 10 11 42671.69 R 42671.700 0.0 2.002 1s2.12s 2S 1.000 B(2S)2S 11 3.00 J 1.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 31283.059 31283.100 0.0 0.800 1s2.3d 2D 1.000 C(2D)2D 1 2 36623.354 36623.400 0.0 0.800 1s2.4d 2D 1.000 D(2D)2D 2 3 39094.897 39094.900 0.0 0.800 1s2.5d 2D 1.000 E(2D)2D 3 4 40437.280 40437.300 0.0 0.800 1s2.6d 2D 1.000 F(2D)2D 4 5 41246.59 41246.600 0.0 0.800 1s2.7d 2D 1.000 G(2D)2D 5 6 41771.79 41771.800 0.0 0.800 1s2.8d 2D 1.000 H(2D)2D 6 7 42131.89 42131.900 0.0 0.800 1s2.9d 2D 1.000 I(2D)2D 7 8 42389.41 P 42389.400 0.0 0.800 1s2.10d 2D 1.000 J(2D)2D 8 9 42579.95 P 42579.900 0.0 0.800 1s2.11d 2D 1.000 K(2D)2D 9 10 42724.87 P 42724.900 0.0 0.800 1s2.12d 2D 1.000 L(2D)2D 10 3.00 J 2.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 31283.098 31283.100 0.0 1.200 1s2.3d 2D 1.000 C(2D)2D 1 2 36623.369 36623.400 0.0 1.200 1s2.4d 2D 1.000 D(2D)2D 2 3 39094.897 39094.900 0.0 1.200 1s2.5d 2D 1.000 E(2D)2D 3 4 40437.284 40437.300 0.0 1.200 1s2.6d 2D 1.000 F(2D)2D 4 5 41246.59 41246.600 0.0 1.200 1s2.7d 2D 1.000 G(2D)2D 5 6 41771.79 41771.800 0.0 1.200 1s2.8d 2D 1.000 H(2D)2D 6 7 42131.89 42131.900 0.0 1.200 1s2.9d 2D 1.000 I(2D)2D 7 8 42389.41 P 42389.400 0.0 1.200 1s2.10d 2D 1.000 J(2D)2D 8 9 42579.95 P 42579.900 0.0 1.200 1s2.11d 2D 1.000 K(2D)2D 9 10 42724.87 P 42724.900 0.0 1.200 1s2.12d 2D 1.000 L(2D)2D 10 3.00 J 3.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 39097.85 P 39097.800 0.0 0.889 1s2.5g 2G 1.000 M(2G)2G 1 2 40439.02 P 40439.000 0.0 0.889 1s2.6g 2G 1.000 N(2G)2G 2 3 41247.70 P 41247.700 0.0 0.889 1s2.7g 2G 1.000 O(2G)2G 3 4 41772.57 P 41772.600 0.0 0.889 1s2.8g 2G 1.000 P(2G)2G 4 5 42133.41 P 42133.400 0.0 0.889 1s2.9g 2G 1.000 Q(2G)2G 5 6 42389.81 P 42389.800 0.0 0.889 1s2.10g 2G 1.000 R(2G)2G 6 7 42580.25 P 42580.300 0.1 0.889 1s2.11g 2G 1.000 S(2G)2G 7 8 42725.11 P 42725.100 0.0 0.889 1s2.12g 2G 1.000 T(2G)2G 8 3.00 J 4.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 39097.85 P 39097.800 0.0 1.111 1s2.5g 2G 1.000 M(2G)2G 1 2 40439.02 P 40439.000 0.0 1.111 1s2.6g 2G 1.000 N(2G)2G 2 3 41247.70 P 41247.700 0.0 1.111 1s2.7g 2G 1.000 O(2G)2G 3 4 41772.57 P 41772.600 0.0 1.111 1s2.8g 2G 1.000 P(2G)2G 4 5 42133.41 P 42133.400 0.0 1.111 1s2.9g 2G 1.000 Q(2G)2G 5 6 42389.81 P 42389.800 0.0 1.111 1s2.10g 2G 1.000 R(2G)2G 6 7 42580.25 P 42580.300 0.1 1.111 1s2.11g 2G 1.000 S(2G)2G 7 8 42725.11 P 42725.100 0.0 1.111 1s2.12g 2G 1.000 T(2G)2G 8 3.00 J 5.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 41247.70 P 41247.700 0.0 0.923 1s2.7i 2I 1.000 U(2I)2I 1 2 41772.57 P 41772.600 0.0 0.923 1s2.8i 2I 1.000 V(2I)2I 2 3 42133.41 P 42133.400 0.0 0.923 1s2.9i 2I 1.000 W(2I)2I 3 4 42389.81 P 42389.800 0.0 0.923 1s2.10i 2I 1.000 X(2I)2I 4 5 42580.25 P 42580.300 0.1 0.923 1s2.11i 2I 1.000 Y(2I)2I 5 6 42725.11 P 42725.100 0.0 0.923 1s2.12i 2I 1.000 Z(2I)2I 6 3.00 J 6.5 1 1s2 2s 2 1s2 3s 3 1s2 4s 4 1s2 5s 5 1s2 6s 6 1s2 7s 7 1s2 8s 8 1s2 9s 9 1s2 10s A 1s2 11s B 1s2 12s C 1s2 3d D 1s2 4d E 1s2 5d F 1s2 6d G 1s2 7d H 1s2 8d I 1s2 9d J 1s2 10d K 1s2 11d L 1s2 12d M 1s2 5g N 1s2 6g O 1s2 7g P 1s2 8g Q 1s2 9g R 1s2 10g S 1s2 11g T 1s2 12g U 1s2 7i V 1s2 8i W 1s2 9i X 1s2 10i Y 1s2 11i Z 1s2 12i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 41247.70 P 41247.700 0.0 1.077 1s2.7i 2I 1.000 U(2I)2I 1 2 41772.57 P 41772.600 0.0 1.077 1s2.8i 2I 1.000 V(2I)2I 2 3 42133.41 P 42133.400 0.0 1.077 1s2.9i 2I 1.000 W(2I)2I 3 4 42389.81 P 42389.800 0.0 1.077 1s2.10i 2I 1.000 X(2I)2I 4 5 42580.25 P 42580.300 0.1 1.077 1s2.11i 2I 1.000 Y(2I)2I 5 6 42725.11 P 42725.100 0.0 1.077 1s2.12i 2I 1.000 Z(2I)2I 6 3.00 PARAMETER VARIANCE CHANGE NEW HF RATIO CONSTRAINTS 1s2 2s 1 1 EAV 0.0 0.0 0.0 0.0 0.0 0.000 1.000 0 0.0 0 1s2 3s 2 2 EAV 27206.1 0.0 0.0 27206.1 28713.4 0.000 1.000 0 -1875.0 0 1s2 4s 3 3 EAV 35012.0 0.0 0.0 35012.0 36753.6 0.000 1.000 0 -1875.0 0 1s2 5s 4 4 EAV 38299.5 0.0 0.0 38299.5 40111.5 0.000 1.000 0 -1875.0 0 1s2 6s 5 5 EAV 39987.6 0.0 0.0 39987.6 41828.0 0.000 1.000 0 -1875.0 0 1s2 7s 6 6 EAV 40968.0 0.0 0.0 40968.0 42822.0 0.000 1.000 0 -1875.0 0 1s2 8s 7 7 EAV 41587.4 0.0 0.0 41587.4 43448.8 0.000 1.000 0 -1875.0 0 1s2 9s 8 8 EAV 42003.5 0.0 0.0 42003.5 43869.2 0.000 1.000 0 -1875.0 0 1s2 10s 9 9 EAV 42296.5 0.0 0.0 42296.5 44164.9 0.000 1.000 0 -1875.0 0 1s2 11s 10 A EAV 42510.6 0.0 0.0 42510.6 44380.7 0.000 1.000 0 -1875.0 0 1s2 12s 11 B EAV 42671.7 0.0 0.0 42671.7 44543.1 0.000 1.000 0 -1875.0 0 1s2 3d 12 C EAV 31283.1 0.0 0.0 31283.1 33129.5 0.000 1.000 0 -1875.0 0 13 C ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 4d 14 D EAV 36623.4 0.0 0.0 36623.4 38482.6 0.000 1.000 0 -1875.0 0 15 D ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 5d 16 E EAV 39094.9 0.0 0.0 39094.9 40961.0 0.000 1.000 0 -1875.0 0 17 E ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 6d 18 F EAV 40437.3 0.0 0.0 40437.3 42306.9 0.000 1.000 0 -1875.0 0 19 F ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7d 20 G EAV 41246.6 0.0 0.0 41246.6 43118.2 0.000 1.000 0 -1875.0 0 21 G ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8d 22 H EAV 41771.8 0.0 0.0 41771.8 43644.6 0.000 1.000 0 -1875.0 0 23 H ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9d 24 I EAV 42131.9 0.0 0.0 42131.9 44005.3 0.000 1.000 0 -1875.0 0 25 I ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10d 26 J EAV 42389.4 0.0 0.0 42389.4 44263.3 0.000 1.000 0 -1875.0 0 27 J ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11d 28 K EAV 42579.9 0.0 0.0 42579.9 44454.2 0.000 1.000 0 -1875.0 0 29 K ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12d 30 L EAV 42724.9 0.0 0.0 42724.9 44599.3 0.000 1.000 0 -1875.0 0 31 L ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 5g 32 M EAV 39097.8 0.0 0.0 39097.8 40972.9 0.000 1.000 0 -1875.0 0 33 M ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 6g 34 N EAV 40439.0 0.0 0.0 40439.0 42314.1 0.000 1.000 0 -1875.0 0 35 N ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7g 36 O EAV 41247.7 0.0 0.0 41247.7 43122.8 0.000 1.000 0 -1875.0 0 37 O ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8g 38 P EAV 41772.6 0.0 0.0 41772.6 43647.7 0.000 1.000 0 -1875.0 0 39 P ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9g 40 Q EAV 42133.4 0.0 0.0 42133.4 44007.6 0.000 1.000 0 -1875.0 0 41 Q ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10g 42 R EAV 42389.8 0.0 0.0 42389.8 44265.0 0.000 1.000 0 -1875.0 0 43 R ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11g 44 S EAV 42580.3 0.0 -0.1 42580.3 44455.4 0.000 1.000 0 -1875.0 0 45 S ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12g 46 T EAV 42725.1 0.0 0.0 42725.1 44600.3 0.000 1.000 0 -1875.0 0 47 T ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7i 48 U EAV 41247.7 0.0 0.0 41247.7 43122.8 0.000 1.000 0 -1875.0 0 49 U ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8i 50 V EAV 41772.6 0.0 0.0 41772.6 43647.7 0.000 1.000 0 -1875.0 0 51 V ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9i 52 W EAV 42133.4 0.0 0.0 42133.4 44007.6 0.000 1.000 0 -1875.0 0 53 W ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10i 54 X EAV 42389.8 0.0 0.0 42389.8 44265.0 0.000 1.000 0 -1875.0 0 55 X ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11i 56 Y EAV 42580.3 0.0 -0.1 42580.3 44455.4 0.000 1.000 0 -1875.0 0 57 Y ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12i 58 Z EAV 42725.1 0.0 0.0 42725.1 44600.3 0.000 1.000 0 -1875.0 0 59 Z ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 STANDARD DEVIATION 0.0 35 FREE ITERATION 1 KURUCZ job terminated at 8-FEB-2015 17:10:15.34 Accounting information: Buffered I/O count: 173 Peak working set size: 9792 Direct I/O count: 200 Peak virtual size: 575904 Page faults: 2091 Mounted volumes: 0 Charged CPU time: 0 00:00:00.16 Elapsed time: 0 00:00:01.72