$ 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 5601 $SET VERIFY=NOIMAGE $ASSIGN SYS$INPUT FOR005 $ASSIGN SYS$OUTPUT FOR006 $ASSIGN B5601O.PUN FOR007 $ASSIGN B5601O.EIG FOR003 $ASSIGN H5601O.HAM FOR001 $ASSIGN EAV5601O.DAT FOR066 $ASSIGN POOL:B5601O15 FOR015 $ASSIGN POOL:B5601O16 FOR016 $RUN CRAY:LEAST3007 NPAR 60 NJ 8 FIRSTJ 0.5 1 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 2 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 3 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 4 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 5 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 6 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 7 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 8 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 9 p 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 A p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 B p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 C p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 D p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 E p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 F p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 G p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 H p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 I p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 J p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 K p 0 f 1 h 0 k 0 s 0 s 0 s 0 s 0 L p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 M p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 N p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 O p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 P p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 Q p 0 f 0 h 1 k 0 s 0 s 0 s 0 s 0 R p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 S p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 T p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 U p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 LS STATES FOR LOWEST CONFIGURATION 0.5 1(2P)2P 1 1.5 1(2P)2P 1 TOTAL 2 9 9 11 11 6 6 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60 11 1 0 9 18 29 40 46 52 56 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 0 1Curry, J.J. 2004. J.Phys.Chem,Ref.Data 33, 735-746. 2 3 4 5 6 7 8 9 0 0 0 0 0.300 3.000 4 1.0 40 40 50 50 40 30 20 20 10 10 10 10 10 10 0 0 0 0 0 0 0 0 0 4 1.0 9 9 11 11 6 6 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56.01 5p6 6p 5p6 7p 5p6 8p 5p6 9p 5p6 10p 5p6 11p 5p6 12p 5p6 13p 5p6 14p 5p6 4f 5p6 5f 5p6 6f 5p6 7f 5p6 8f 5p6 9f 5p6 10f 5p6 11f 5p6 12f 5p6 13f 5p6 14f 5p6 6h 5p6 7h 5p6 8h 5p6 9h 5p6 10h 5p6 11h 5p6 8k 5p6 9k 5p6 10k 5p6 11k SENORITY MIXING CORRECTIONS 0 0.5 20261.561 0.6663 6p 2P 6p 2P 0 0.5 49389.822 7p 2P 7p 2P 0 0.5 61339.5 8p 2P 8p 2P 0 0.5 67511.2 9p 2P 9p 2P 0 0.5 71129.8 10p 2P 10p 2P 0 0.5 73436.0 11p 2P 11p 2P 0 0.5 74997.4 12p 2P 12p 2P 1 0.5 13p 2P 13p 2P 1 0.5 14p 2P 14p 2P 0 1.5 21952.404 1.32 6p 2P 6p 2P 0 1.5 50011.340 7p 2P 7p 2P 0 1.5 61642.0 8p 2P 8p 2P 0 1.5 67681.4 9p 2P 9p 2P 0 1.5 71235.2 10p 2P 10p 2P 0 1.5 73506.7 11p 2P 11p 2P 0 1.5 75046.9 12p 2P 12p 2P 1 1.5 13p 2P 13p 2P 1 1.5 14p 2P 14p 2P 0 2.5 48258.617 4f 2F 4f 2F 0 2.5 57390.922 5f 2F 5f 2F 0 2.5 64596.33 6f 2F 6f 2F 0 2.5 69211.75 7f 2F 7f 2F 0 2.5 72142.77 8f 2F 8f 2F 0 2.5 74091.05 9f 2F 9f 2F 0 2.5 75447.5 10f 2F 10f 2F 0 2.5 76425.6 11f 2F 11f 2F 0 2.5 77154.3 12f 2F 12f 2F 0 2.5 77710. 13f 2F 13f 2F 0 2.5 78163. 14f 2F 14f 2F 0 3.5 48483.332 4f 2F 4f 2F 0 3.5 57631.739 5f 2F 5f 2F 0 3.5 64697.08 6f 2F 6f 2F 0 3.5 69260.46 7f 2F 7f 2F 0 3.5 72170.19 8f 2F 8f 2F 0 3.5 74108.92 9f 2F 9f 2F 0 3.5 75459.0 10f 2F 10f 2F 0 3.5 76433.7 11f 2F 11f 2F 0 3.5 77160.6 12f 2F 12f 2F 0 3.5 77715. 13f 2F 13f 2F 0 3.5 78163. 14f 2F 14f 2F 1 4.5 6h 2F 6h 2F 1 4.5 7h 2F 7h 2F 1 4.5 8h 2F 8h 2F 1 4.5 9h 2F 9h 2F 1 4.5 10h 2F 10h 2F 1 4.5 11h 2F 11h 2F 1 5.5 6h 2F 6h 2F 1 5.5 7h 2F 7h 2F 1 5.5 8h 2F 8h 2F 1 5.5 9h 2F 9h 2F 1 5.5 10h 2F 10h 2F 1 5.5 11h 2F 11h 2F 1 6.5 8k 2F 8k 2F 1 6.5 9k 2F 9k 2F 1 6.5 10k 2F 10k 2F 1 6.5 11k 2F 11k 2F 1 7.5 8k 2F 8k 2F 1 7.5 9k 2F 9k 2F 1 7.5 10k 2F 10k 2F 1 7.5 11k 2F 11k 2F 60 1.8 34 LEAST SQUARES 1 1 EAV 21388.8 1.0 20181.0 1.000 0 900.0 0 5p6 6p 2 1 ZETA 1 1127.2 2.0 1286.2 1.000 0 0.0 0 3 2 EAV 49804.2 1.0 49026.6 1.000 0 900.0 0 5p6 7p 4 2 ZETA 1 414.3 2.0 491.8 1.000 0 0.0 0 5 3 EAV 61541.2 1.0 60716.6 1.000 0 900.0 0 5p6 8p 6 3 ZETA 1 201.7 2.0 239.1 1.000 0 0.0 0 7 4 EAV 67624.7 1.0 66766.6 1.000 0 900.0 0 5p6 9p 8 4 ZETA 1 113.5 2.0 134.1 1.000 0 0.0 0 9 5 EAV 71200.1 1.0 70320.0 1.000 0 900.0 0 5p6 10p 10 5 ZETA 1 70.3 2.0 82.7 1.000 0 0.0 0 11 6 EAV 73483.1 1.0 72589.7 1.000 0 900.0 0 5p6 11p 12 6 ZETA 1 47.1 2.0 54.6 1.000 0 0.0 0 13 7 EAV 75030.4 1.0 74127.2 1.000 0 900.0 0 5p6 12p 14 7 ZETA 1 33.0 2.0 38.0 1.000 0 0.0 0 15 8 EAV 76120.4 0.0 75220.4 FIXEDHF 1.000 0 900.0 0 5p6 13p 16 8 ZETA 1 27.4 0.0 27.4 FIXEDHF 1.000 0 0.0 0 17 9 EAV 76925.3 0.0 76025.3 FIXEDHF 1.000 0 900.0 0 5p6 14p 18 9 ZETA 1 20.5 0.0 20.5 FIXEDHF 1.000 0 0.0 0 19 A EAV 48387.0 1.0 50380.9 1.000 0 900.0 0 5p6 4f 20 A ZETA 2 64.2 1.0 90.0 1.000 0 0.0 0 21 B EAV 57528.5 1.0 61174.9 1.000 0 900.0 0 5p6 5f 22 B ZETA 2 68.8 1.0 36.4 1.000 0 0.0 0 23 C EAV 64653.9 1.0 66518.8 1.000 0 900.0 0 5p6 6f 24 C ZETA 2 28.8 1.0 24.8 1.000 0 0.0 0 25 D EAV 69239.6 1.0 69870.4 1.000 0 900.0 0 5p6 7f 26 D ZETA 2 13.9 1.0 14.4 1.000 0 0.0 0 27 E EAV 72158.4 1.0 72165.3 1.000 0 900.0 0 5p6 8f 28 E ZETA 2 7.8 1.0 8.9 1.000 0 0.0 0 29 F EAV 74101.3 1.0 73778.5 1.000 0 900.0 0 5p6 9f 30 F ZETA 2 5.1 1.0 5.8 1.000 0 0.0 0 31 G EAV 75454.1 1.0 74939.7 1.000 0 900.0 0 5p6 10f 32 G ZETA 2 3.3 1.0 4.0 1.000 0 0.0 0 33 H EAV 76430.2 1.0 75797.8 1.000 0 900.0 0 5p6 11f 34 H ZETA 2 2.3 1.0 2.9 1.000 0 0.0 0 35 I EAV 77157.9 1.0 76453.2 1.000 0 900.0 0 5p6 12f 36 I ZETA 2 1.8 1.0 2.2 1.000 0 0.0 0 37 J EAV 77712.8 1.0 76957.0 1.000 0 900.0 0 5p6 13f 38 J ZETA 2 1.4 0.0 1.7 FIXEDHF 0.800 0 0.0 0 39 K EAV 78163.3 1.0 77354.5 1.000 0 900.0 0 5p6 14f 40 K ZETA 2 1.0 0.0 1.3 FIXEDHF 0.800 0 0.0 0 41 L EAV 68482.2 0.0 67562.2 FIXEDHF 1.000 0 920.0 0 5p6 6h 42 L ZETA 3 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 43 M EAV 71720.4 0.0 70800.4 FIXEDHF 1.000 0 920.0 0 5p6 7h 44 M ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 45 N EAV 73821.8 0.0 72901.8 FIXEDHF 1.000 0 920.0 0 5p6 8h 46 N ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 47 O EAV 75263.7 0.0 74343.7 FIXEDHF 1.000 0 920.0 0 5p6 9h 48 O ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 49 P EAV 76295.4 0.0 75375.4 FIXEDHF 1.000 0 920.0 0 5p6 10h 50 P ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 51 Q EAV 77057.2 0.0 76137.2 FIXEDHF 1.000 0 920.0 0 5p6 11h 52 Q ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 53 R EAV 73826.7 0.0 72906.7 FIXEDHF 1.000 0 920.0 0 5p6 8k 54 R ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 55 S EAV 75267.6 0.0 74347.6 FIXEDHF 1.000 0 920.0 0 5p6 9k 56 S ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 57 T EAV 76297.2 0.0 75377.2 FIXEDHF 1.000 0 920.0 0 5p6 10k 58 T ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 59 U EAV 77059.7 0.0 76139.7 FIXEDHF 1.000 0 920.0 0 5p6 11k 60 U ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 56.01 J 0.5 1 5p6 6p 2 5p6 7p 3 5p6 8p 4 5p6 9p 5 5p6 10p 6 5p6 11p 7 5p6 12p 8 5p6 13p 9 5p6 14p A 5p6 4f B 5p6 5f C 5p6 6f D 5p6 7f E 5p6 8f F 5p6 9f G 5p6 10f H 5p6 11f I 5p6 12f J 5p6 13f K 5p6 14f L 5p6 6h M 5p6 7h N 5p6 8h O 5p6 9h P 5p6 10h Q 5p6 11h R 5p6 8k S 5p6 9k T 5p6 10k U 5p6 11k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 20261.561 20261.600 0.0 0.66 0.666 6p 2P 1.000 1(2P)2P 1 2 49389.822 49389.900 0.1 0.666 7p 2P 1.000 2(2P)2P 2 3 61339.5 61339.500 0.0 0.666 8p 2P 1.000 3(2P)2P 3 4 67511.2 67511.200 0.0 0.666 9p 2P 1.000 4(2P)2P 4 5 71129.8 71129.800 0.0 0.666 10p 2P 1.000 5(2P)2P 5 6 73436.0 73436.000 0.0 0.666 11p 2P 1.000 6(2P)2P 6 7 74997.4 74997.400 0.0 0.666 12p 2P 1.000 7(2P)2P 7 8 76093.000 0.666 13p 2P 1.000 8(2P)2P 8 9 76904.800 0.666 14p 2P 1.000 9(2P)2P 9 56.01 J 1.5 1 5p6 6p 2 5p6 7p 3 5p6 8p 4 5p6 9p 5 5p6 10p 6 5p6 11p 7 5p6 12p 8 5p6 13p 9 5p6 14p A 5p6 4f B 5p6 5f C 5p6 6f D 5p6 7f E 5p6 8f F 5p6 9f G 5p6 10f H 5p6 11f I 5p6 12f J 5p6 13f K 5p6 14f L 5p6 6h M 5p6 7h N 5p6 8h O 5p6 9h P 5p6 10h Q 5p6 11h R 5p6 8k S 5p6 9k T 5p6 10k U 5p6 11k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 21952.404 21952.400 0.0 1.32 1.334 6p 2P 1.000 1(2P)2P 1 2 50011.340 50011.350 0.0 1.334 7p 2P 1.000 2(2P)2P 2 3 61642.0 61642.050 0.0 1.334 8p 2P 1.000 3(2P)2P 3 4 67681.4 67681.450 0.1 1.334 9p 2P 1.000 4(2P)2P 4 5 71235.2 71235.250 0.1 1.334 10p 2P 1.000 5(2P)2P 5 6 73506.7 73506.650 0.0 1.334 11p 2P 1.000 6(2P)2P 6 7 75046.9 75046.900 0.0 1.334 12p 2P 1.000 7(2P)2P 7 8 76134.100 1.334 13p 2P 1.000 8(2P)2P 8 9 76935.550 1.334 14p 2P 1.000 9(2P)2P 9 56.01 J 2.5 1 5p6 6p 2 5p6 7p 3 5p6 8p 4 5p6 9p 5 5p6 10p 6 5p6 11p 7 5p6 12p 8 5p6 13p 9 5p6 14p A 5p6 4f B 5p6 5f C 5p6 6f D 5p6 7f E 5p6 8f F 5p6 9f G 5p6 10f H 5p6 11f I 5p6 12f J 5p6 13f K 5p6 14f L 5p6 6h M 5p6 7h N 5p6 8h O 5p6 9h P 5p6 10h Q 5p6 11h R 5p6 8k S 5p6 9k T 5p6 10k U 5p6 11k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 48258.617 48258.600 0.0 0.857 4f 2F 1.000 A(2F)2F 1 2 57390.922 57390.900 0.0 0.857 5f 2F 1.000 B(2F)2F 2 3 64596.33 64596.300 0.0 0.857 6f 2F 1.000 C(2F)2F 3 4 69211.75 69211.800 0.1 0.857 7f 2F 1.000 D(2F)2F 4 5 72142.77 72142.800 0.0 0.857 8f 2F 1.000 E(2F)2F 5 6 74091.05 74091.100 0.1 0.857 9f 2F 1.000 F(2F)2F 6 7 75447.5 75447.500 0.0 0.857 10f 2F 1.000 G(2F)2F 7 8 76425.6 76425.600 0.0 0.857 11f 2F 1.000 H(2F)2F 8 9 77154.3 77154.300 0.0 0.857 12f 2F 1.000 I(2F)2F 9 10 77710. 77710.080 0.1 0.857 13f 2F 1.000 J(2F)2F 10 11 78163. 78161.220 -1.8 0.857 14f 2F 1.000 K(2F)2F 11 56.01 J 3.5 1 5p6 6p 2 5p6 7p 3 5p6 8p 4 5p6 9p 5 5p6 10p 6 5p6 11p 7 5p6 12p 8 5p6 13p 9 5p6 14p A 5p6 4f B 5p6 5f C 5p6 6f D 5p6 7f E 5p6 8f F 5p6 9f G 5p6 10f H 5p6 11f I 5p6 12f J 5p6 13f K 5p6 14f L 5p6 6h M 5p6 7h N 5p6 8h O 5p6 9h P 5p6 10h Q 5p6 11h R 5p6 8k S 5p6 9k T 5p6 10k U 5p6 11k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 48483.332 48483.300 0.0 1.143 4f 2F 1.000 A(2F)2F 1 2 57631.739 57631.700 0.0 1.143 5f 2F 1.000 B(2F)2F 2 3 64697.08 64697.100 0.0 1.143 6f 2F 1.000 C(2F)2F 3 4 69260.46 69260.450 0.0 1.143 7f 2F 1.000 D(2F)2F 4 5 72170.19 72170.100 -0.1 1.143 8f 2F 1.000 E(2F)2F 5 6 74108.92 74108.950 0.0 1.143 9f 2F 1.000 F(2F)2F 6 7 75459.0 75459.050 0.1 1.143 10f 2F 1.000 G(2F)2F 7 8 76433.7 76433.650 -0.1 1.143 11f 2F 1.000 H(2F)2F 8 9 77160.6 77160.600 0.0 1.143 12f 2F 1.000 I(2F)2F 9 10 77715. 77714.840 -0.2 1.143 13f 2F 1.000 J(2F)2F 10 11 78163. 78164.860 1.9 1.143 14f 2F 1.000 K(2F)2F 11 56.01 J 4.5 1 5p6 6p 2 5p6 7p 3 5p6 8p 4 5p6 9p 5 5p6 10p 6 5p6 11p 7 5p6 12p 8 5p6 13p 9 5p6 14p A 5p6 4f B 5p6 5f C 5p6 6f D 5p6 7f E 5p6 8f F 5p6 9f G 5p6 10f H 5p6 11f I 5p6 12f J 5p6 13f K 5p6 14f L 5p6 6h M 5p6 7h N 5p6 8h O 5p6 9h P 5p6 10h Q 5p6 11h R 5p6 8k S 5p6 9k T 5p6 10k U 5p6 11k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 68481.900 0.909 6h 2F 1.000 L(2H)2H 1 2 71720.400 0.909 7h 2F 1.000 M(2H)2H 2 3 73821.800 0.909 8h 2F 1.000 N(2H)2H 3 4 75263.700 0.909 9h 2F 1.000 O(2H)2H 4 5 76295.400 0.909 10h 2F 1.000 P(2H)2H 5 6 77057.200 0.909 11h 2F 1.000 Q(2H)2H 6 56.01 J 5.5 1 5p6 6p 2 5p6 7p 3 5p6 8p 4 5p6 9p 5 5p6 10p 6 5p6 11p 7 5p6 12p 8 5p6 13p 9 5p6 14p A 5p6 4f B 5p6 5f C 5p6 6f D 5p6 7f E 5p6 8f F 5p6 9f G 5p6 10f H 5p6 11f I 5p6 12f J 5p6 13f K 5p6 14f L 5p6 6h M 5p6 7h N 5p6 8h O 5p6 9h P 5p6 10h Q 5p6 11h R 5p6 8k S 5p6 9k T 5p6 10k U 5p6 11k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 68482.450 1.091 6h 2F 1.000 L(2H)2H 1 2 71720.400 1.091 7h 2F 1.000 M(2H)2H 2 3 73821.800 1.091 8h 2F 1.000 N(2H)2H 3 4 75263.700 1.091 9h 2F 1.000 O(2H)2H 4 5 76295.400 1.091 10h 2F 1.000 P(2H)2H 5 6 77057.200 1.091 11h 2F 1.000 Q(2H)2H 6 56.01 J 6.5 1 5p6 6p 2 5p6 7p 3 5p6 8p 4 5p6 9p 5 5p6 10p 6 5p6 11p 7 5p6 12p 8 5p6 13p 9 5p6 14p A 5p6 4f B 5p6 5f C 5p6 6f D 5p6 7f E 5p6 8f F 5p6 9f G 5p6 10f H 5p6 11f I 5p6 12f J 5p6 13f K 5p6 14f L 5p6 6h M 5p6 7h N 5p6 8h O 5p6 9h P 5p6 10h Q 5p6 11h R 5p6 8k S 5p6 9k T 5p6 10k U 5p6 11k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 73826.700 0.933 8k 2F 1.000 R(2K)2K 1 2 75267.600 0.933 9k 2F 1.000 S(2K)2K 2 3 76297.200 0.933 10k 2F 1.000 T(2K)2K 3 4 77059.700 0.933 11k 2F 1.000 U(2K)2K 4 56.01 J 7.5 1 5p6 6p 2 5p6 7p 3 5p6 8p 4 5p6 9p 5 5p6 10p 6 5p6 11p 7 5p6 12p 8 5p6 13p 9 5p6 14p A 5p6 4f B 5p6 5f C 5p6 6f D 5p6 7f E 5p6 8f F 5p6 9f G 5p6 10f H 5p6 11f I 5p6 12f J 5p6 13f K 5p6 14f L 5p6 6h M 5p6 7h N 5p6 8h O 5p6 9h P 5p6 10h Q 5p6 11h R 5p6 8k S 5p6 9k T 5p6 10k U 5p6 11k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 73826.700 1.067 8k 2F 1.000 R(2K)2K 1 2 75267.600 1.067 9k 2F 1.000 S(2K)2K 2 3 76297.200 1.067 10k 2F 1.000 T(2K)2K 3 4 77059.700 1.067 11k 2F 1.000 U(2K)2K 4 56.01 PARAMETER VARIANCE CHANGE NEW HF RATIO CONSTRAINTS 5p6 6p 1 1 EAV 21388.8 1.3 0.0 21388.8 20181.0 0.000 1.000 0 900.0 0 2 1 ZETA 1 1127.2 1.7 0.0 1127.2 1286.2 0.876 1.000 0 0.0 0 5p6 7p 3 2 EAV 49804.2 1.3 0.0 49804.2 49026.6 0.000 1.000 0 900.0 0 4 2 ZETA 1 414.3 1.7 0.0 414.3 491.8 0.843 1.000 0 0.0 0 5p6 8p 5 3 EAV 61541.2 1.3 0.0 61541.2 60716.6 0.000 1.000 0 900.0 0 6 3 ZETA 1 201.7 1.7 0.0 201.7 239.1 0.843 1.000 0 0.0 0 5p6 9p 7 4 EAV 67624.7 1.3 0.0 67624.7 66766.6 0.000 1.000 0 900.0 0 8 4 ZETA 1 113.5 1.7 0.0 113.5 134.1 0.846 1.000 0 0.0 0 5p6 10p 9 5 EAV 71200.1 1.3 0.0 71200.1 70320.0 0.000 1.000 0 900.0 0 10 5 ZETA 1 70.3 1.7 0.0 70.3 82.7 0.850 1.000 0 0.0 0 5p6 11p 11 6 EAV 73483.1 1.3 0.0 73483.1 72589.7 0.000 1.000 0 900.0 0 12 6 ZETA 1 47.1 1.7 0.0 47.1 54.6 0.863 1.000 0 0.0 0 5p6 12p 13 7 EAV 75030.4 1.3 0.0 75030.4 74127.2 0.000 1.000 0 900.0 0 14 7 ZETA 1 33.0 1.7 0.0 33.0 38.0 0.868 1.000 0 0.0 0 5p6 13p 15 8 EAV 76120.4 0.0 0.0 76120.4 75220.4 0.000 FIXEDHF 1.000 0 900.0 0 16 8 ZETA 1 27.4 0.0 0.0 27.4 27.4 1.000 FIXEDHF 1.000 0 0.0 0 5p6 14p 17 9 EAV 76925.3 0.0 0.0 76925.3 76025.3 0.000 FIXEDHF 1.000 0 900.0 0 18 9 ZETA 1 20.5 0.0 0.0 20.5 20.5 1.000 FIXEDHF 1.000 0 0.0 0 5p6 4f 19 A EAV 48387.0 1.3 0.0 48387.0 50380.9 0.000 1.000 0 900.0 0 20 A ZETA 2 64.2 0.7 0.0 64.2 90.0 0.713 1.000 0 0.0 0 5p6 5f 21 B EAV 57528.5 1.3 0.0 57528.5 61174.9 0.000 1.000 0 900.0 0 22 B ZETA 2 68.8 0.7 0.0 68.8 36.4 1.890 1.000 0 0.0 0 5p6 6f 23 C EAV 64653.9 1.3 0.0 64653.9 66518.8 0.000 1.000 0 900.0 0 24 C ZETA 2 28.8 0.7 0.0 28.8 24.8 1.161 1.000 0 0.0 0 5p6 7f 25 D EAV 69239.6 1.3 0.0 69239.6 69870.4 0.000 1.000 0 900.0 0 26 D ZETA 2 13.9 0.7 0.0 13.9 14.4 0.966 1.000 0 0.0 0 5p6 8f 27 E EAV 72158.4 1.3 0.0 72158.4 72165.3 0.000 1.000 0 900.0 0 28 E ZETA 2 7.8 0.7 0.0 7.8 8.9 0.880 1.000 0 0.0 0 5p6 9f 29 F EAV 74101.3 1.3 0.0 74101.3 73778.5 0.000 1.000 0 900.0 0 30 F ZETA 2 5.1 0.7 0.0 5.1 5.8 0.880 1.000 0 0.0 0 5p6 10f 31 G EAV 75454.1 1.3 0.0 75454.1 74939.7 0.000 1.000 0 900.0 0 32 G ZETA 2 3.3 0.7 0.0 3.3 4.0 0.821 1.000 0 0.0 0 5p6 11f 33 H EAV 76430.2 1.3 0.0 76430.2 75797.8 0.000 1.000 0 900.0 0 34 H ZETA 2 2.3 0.7 0.0 2.3 2.9 0.798 1.000 0 0.0 0 5p6 12f 35 I EAV 77157.9 1.3 0.0 77157.9 76453.2 0.000 1.000 0 900.0 0 36 I ZETA 2 1.8 0.7 0.0 1.8 2.2 0.818 1.000 0 0.0 0 5p6 13f 37 J EAV 77712.8 1.3 0.0 77712.8 76957.0 0.000 1.000 0 900.0 0 38 J ZETA 2 1.4 0.0 0.0 1.4 1.7 0.800 FIXEDHF 0.800 0 0.0 0 5p6 14f 39 K EAV 78163.3 1.3 0.0 78163.3 77354.5 0.000 1.000 0 900.0 0 40 K ZETA 2 1.0 0.0 0.0 1.0 1.3 0.800 FIXEDHF 0.800 0 0.0 0 5p6 6h 41 L EAV 68482.2 0.0 0.0 68482.2 67562.2 0.000 FIXEDHF 1.000 0 920.0 0 42 L ZETA 3 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 5p6 7h 43 M EAV 71720.4 0.0 0.0 71720.4 70800.4 0.000 FIXEDHF 1.000 0 920.0 0 44 M ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 5p6 8h 45 N EAV 73821.8 0.0 0.0 73821.8 72901.8 0.000 FIXEDHF 1.000 0 920.0 0 46 N ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 5p6 9h 47 O EAV 75263.7 0.0 0.0 75263.7 74343.7 0.000 FIXEDHF 1.000 0 920.0 0 48 O ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 5p6 10h 49 P EAV 76295.4 0.0 0.0 76295.4 75375.4 0.000 FIXEDHF 1.000 0 920.0 0 50 P ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 5p6 11h 51 Q EAV 77057.2 0.0 0.0 77057.2 76137.2 0.000 FIXEDHF 1.000 0 920.0 0 52 Q ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 5p6 8k 53 R EAV 73826.7 0.0 0.0 73826.7 72906.7 0.000 FIXEDHF 1.000 0 920.0 0 54 R ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 5p6 9k 55 S EAV 75267.6 0.0 0.0 75267.6 74347.6 0.000 FIXEDHF 1.000 0 920.0 0 56 S ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 5p6 10k 57 T EAV 76297.2 0.0 0.0 76297.2 75377.2 0.000 FIXEDHF 1.000 0 920.0 0 58 T ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 5p6 11k 59 U EAV 77059.7 0.0 0.0 77059.7 76139.7 0.000 FIXEDHF 1.000 0 920.0 0 60 U ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 STANDARD DEVIATION 1.8 34 FREE ITERATION 1 KURUCZ job terminated at 23-MAR-2017 20:44:50.04 Accounting information: Buffered I/O count: 172 Peak working set size: 9520 Direct I/O count: 191 Peak virtual size: 322592 Page faults: 2075 Mounted volumes: 0 Charged CPU time: 0 00:00:00.18 Elapsed time: 0 00:00:01.35