$ 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 $SETpool $SET VERIFY=NOIMAGE $ASSIGN 0502:B0502OZ.PUN FOR007 $ASSIGN 0502:H0502OZ.HAM FOR001 $ASSIGN B0502OZ.EIG FOR003 $ASSIGN 0502:EAV0502OZ.DAT FOR066 $ASSIGN POOL:B0502O15 FOR015 $ASSIGN POOL:B0502O16 FOR016 $RUN cray:LEASTE NPAR 64 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 1 f 0 h 0 k 0 s 0 s 0 s 0 s 0 B p 1 f 0 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 1 k 0 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 V p 0 f 0 h 0 k 1 s 0 s 0 s 0 s 0 W 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 11 11 9 9 7 7 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64 11 1 0 11 22 31 40 47 54 59 64 64 64 64 64 64 64 64 64 64 64 64 64 64 64 0 1Kramida, A.E., Ryabtsev, A.N., Ekberg, J.O., Kink, I., Mannervik, S., and Martinson, I. 2005. 2Physica Scripta 78, 025301, 22pp. 3Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2014). NIST Atomic Spectra Database (ver. 5.2) 4 physics.nist.gov/asd 5 6 7 8 9 0 0 0 0 0.300 1.500 2 1.0 60 100 110 80 70 50 20 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1.0 11 11 9 9 7 7 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.01 1s2 2p 1s2 3p 1s2 4p 1s2 5p 1s2 6p 1s2 7p 1s2 8p 1s2 9p 1s2 10p 1s2 11p 1s2 12p 1s2 4f 1s2 5f 1s2 6f 1s2 7f 1s2 8f 1s2 9f 1s2 10f 1s2 11f 1s2 12f 1s2 6h 1s2 7h 1s2 8h 1s2 9h 1s2 10h 1s2 11h 1s2 12h 1s2 8k 1s2 9k 1s2 10k 1s2 11k 1s2 12k SENORITY MIXING CORRECTIONS 0 0.5 48358.335 1s2.2p 2P 1s2.2p 2P 0 0.5 192951.23 1s2.3p 2P 1s2.3p 2P 0 0.5 242829.74 1s2.4p 2P 1s2.4p 2P 0 0.5 265721.62 1s2.5p 2P 1s2.5p 2P 0 0.5 278090.15 R 1s2.6p 2P 1s2.6p 2P 0 0.5 285519.29 R 1s2.7p 2P 1s2.7p 2P 0 0.5 290327.86 R 1s2.8p 2P 1s2.8p 2P 0 0.5 293617.69 R 1s2.9p 2P 1s2.9p 2P 0 -1.0 0 1.5 48392.435 1s2.2p 2P 1s2.2p 2P 0 1.5 192961.24 1s2.3p 2P 1s2.3p 2P 0 1.5 242833.65 1s2.4p 2P 1s2.4p 2P 0 1.5 265723.75 1s2.5p 2P 1s2.5p 2P 0 1.5 278090.15 R 1s2.6p 2P 1s2.6p 2P 0 1.5 285519.29 R 1s2.7p 2P 1s2.7p 2P 0 1.5 290327.86 R 1s2.8p 2P 1s2.8p 2P 0 1.5 293617.69 R 1s2.9p 2P 1s2.9p 2P 0 -1.0 0 2.5 244199.12 1s2.4f 2F 1s2.4f 2F 0 2.5 266422.38 1s2.5f 2F 1s2.5f 2F 0 2.5 278495.15 P 1s2.6f 2F 1s2.6f 2F 0 2.5 285774.21 P 1s2.7f 2F 1s2.7f 2F 0 2.5 290498.54 P 1s2.8f 2F 1s2.8f 2F 0 2.5 293737.50 P 1s2.9f 2F 1s2.9f 2F 0 2.5 296054.29 P 1s2.10f 2F 1s2.10f 2F 0 2.5 297768.44 P 1s2.11f 2F 1s2.11f 2F 0 -1.0 0 3.5 244199.74 1s2.4f 2F 1s2.4f 2F 0 3.5 266422.70 1s2.5f 2F 1s2.5f 2F 0 3.5 278495.15 P 1s2.6f 2F 1s2.6f 2F 0 3.5 285774.21 P 1s2.7f 2F 1s2.7f 2F 0 3.5 290498.54 P 1s2.8f 2F 1s2.8f 2F 0 3.5 293737.50 P 1s2.9f 2F 1s2.9f 2F 0 3.5 296054.29 P 1s2.10f 2F 1s2.10f 2F 0 3.5 297768.44 P 1s2.11f 2F 1s2.11f 2F 0 -1.0 0 4.5 278497.56 P 1s2.6h 2H 1s2.6h 2H 0 4.5 285775.76 P 1s2.7h 2H 1s2.7h 2H 0 4.5 290499.60 P 1s2.8h 2H 1s2.8h 2H 0 4.5 293738.26 P 1s2.9h 2H 1s2.9h 2H 0 4.5 296054.84 P 1s2.10h 2H 1s2.10h 2H 0 -1.0 0 5.5 278497.56 P 1s2.6h 2H 1s2.6h 2H 0 5.5 285775.76 P 1s2.7h 2H 1s2.7h 2H 0 5.5 290499.60 P 1s2.8h 2H 1s2.8h 2H 0 5.5 293738.26 P 1s2.9h 2H 1s2.9h 2H 0 5.5 296054.84 P 1s2.10h 2H 1s2.10h 2H 0 -1.0 0 -1.0 0 -1.0 64 0.3 23 LEAST SQUARES 1 1 EAV 48381.1 0.0 49406.8 1.000 0 -3570.0 0 1s2 2p 2 1 ZETA 1 22.7 0.0 22.1 1.000 0 0.0 0 3 2 EAV 192957.9 0.0 196185.3 1.000 0 -3570.0 0 1s2 3p 4 2 ZETA 1 6.7 0.0 6.7 1.000 0 0.0 0 5 3 EAV 242832.4 0.0 246291.7 1.000 0 -3570.0 0 1s2 4p 6 3 ZETA 1 2.8 0.0 2.8 FIXEDHF 1.000 0 0.0 0 7 4 EAV 265723.0 0.0 269246.0 1.000 0 -3570.0 0 1s2 5p 8 4 ZETA 1 1.4 0.0 1.4 FIXEDHF 1.000 0 0.0 0 9 5 EAV 278090.4 0.0 281638.7 1.000 0 -3570.0 0 1s2 6p 10 5 ZETA 1 0.8 0.0 0.8 FIXEDHF 1.000 0 0.0 0 11 6 EAV 285519.4 0.0 289080.1 1.000 0 -3570.0 0 1s2 7p 12 6 ZETA 1 0.5 0.0 0.5 FIXEDHF 1.000 0 0.0 0 13 7 EAV 290327.9 0.0 293895.5 1.000 0 -3570.0 0 1s2 8p 14 7 ZETA 1 0.3 0.0 0.3 FIXEDHF 1.000 0 0.0 0 15 8 EAV 293617.7 0.0 297189.5 1.000 0 -3570.0 0 1s2 9p 16 8 ZETA 1 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 17 9 EAV 295971.4 0.0 299541.4 FIXEDHF 1.000 0 -3570.0 0 1s2 10p 18 9 ZETA 1 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 19 A EAV 297708.8 0.0 301278.8 FIXEDHF 1.000 0 -3570.0 0 1s2 11p 20 A ZETA 1 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 21 B EAV 299029.0 0.0 302599.0 FIXEDHF 1.000 0 -3570.0 0 1s2 12p 22 B ZETA 1 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 23 C EAV 244199.5 0.0 247759.9 1.000 0 -3570.0 0 1s2 4f 24 C ZETA 2 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 25 D EAV 266422.6 0.0 269988.7 1.000 0 -3570.0 0 1s2 5f 26 D ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 27 E EAV 278495.2 0.0 282065.9 1.000 0 -3570.0 0 1s2 6f 28 E ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 29 F EAV 285774.2 0.0 289348.3 1.000 0 -3570.0 0 1s2 7f 30 F ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 31 G EAV 290498.5 0.0 294074.8 1.000 0 -3570.0 0 1s2 8f 32 G ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 33 H EAV 293737.5 0.0 297315.1 1.000 0 -3570.0 0 1s2 9f 34 H ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 35 I EAV 296054.3 0.0 299632.8 1.000 0 -3570.0 0 1s2 10f 36 I ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 37 J EAV 297768.4 0.0 301347.5 1.000 0 -3570.0 0 1s2 11f 38 J ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 39 K EAV 299081.9 0.0 302651.9 FIXEDHF 1.000 0 -3570.0 0 1s2 12f 40 K ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 41 L EAV 278497.6 0.0 282077.8 1.000 0 -3570.0 0 1s2 6h 42 L ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 43 M EAV 285775.8 0.0 289356.3 1.000 0 -3570.0 0 1s2 7h 44 M ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 45 N EAV 290499.6 0.0 294080.4 1.000 0 -3570.0 0 1s2 8h 46 N ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 47 O EAV 293738.3 0.0 297319.2 1.000 0 -3570.0 0 1s2 9h 48 O ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 49 P EAV 296054.8 0.0 299635.8 1.000 0 -3570.0 0 1s2 10h 50 P ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 51 Q EAV 297780.0 0.0 301350.0 FIXEDHF 1.000 0 -3570.0 0 1s2 11h 52 Q ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 53 R EAV 299083.8 0.0 302653.8 FIXEDHF 1.000 0 -3570.0 0 1s2 12h 54 R ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 55 S EAV 290510.4 0.0 294080.4 FIXEDHF 1.000 0 -3570.0 0 1s2 8k 56 S ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 57 T EAV 293749.3 0.0 297319.3 FIXEDHF 1.000 0 -3570.0 0 1s2 9k 58 T ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 59 U EAV 296065.9 0.0 299635.9 FIXEDHF 1.000 0 -3570.0 0 1s2 10k 60 U ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 61 V EAV 297780.0 0.0 301350.0 FIXEDHF 1.000 0 -3570.0 0 1s2 11k 62 V ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 63 W EAV 299083.6 0.0 302653.6 FIXEDHF 1.000 0 -3570.0 0 1s2 12k 64 W ZETA 4 0.0 0.0 0.0 FIXEDHF 1.000 0 0.0 0 5.01 J 0.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 48358.335 48358.400 0.1 0.666 1s2.2p 2P 1.000 1(2P)2P 1 2 192951.23 192951.200 0.0 0.666 1s2.3p 2P 1.000 2(2P)2P 2 3 242829.74 242829.600 -0.1 0.666 1s2.4p 2P 1.000 3(2P)2P 3 4 265721.62 265721.600 0.0 0.666 1s2.5p 2P 1.000 4(2P)2P 4 5 278090.15 R 278089.600 -0.5 0.666 1s2.6p 2P 1.000 5(2P)2P 5 6 285519.29 R 285518.900 -0.4 0.666 1s2.7p 2P 1.000 6(2P)2P 6 7 290327.86 R 290327.600 -0.3 0.666 1s2.8p 2P 1.000 7(2P)2P 7 8 293617.69 R 293617.500 -0.2 0.666 1s2.9p 2P 1.000 8(2P)2P 8 9 295971.200 0.666 1.000 9(2P)2P 9 10 297708.700 0.666 1.000 A(2P)2P 10 11 299028.900 0.666 1.000 B(2P)2P 11 5.01 J 1.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 48392.435 48392.450 0.0 1.334 1s2.2p 2P 1.000 1(2P)2P 1 2 192961.24 192961.250 0.0 1.334 1s2.3p 2P 1.000 2(2P)2P 2 3 242833.65 242833.800 0.1 1.334 1s2.4p 2P 1.000 3(2P)2P 3 4 265723.75 265723.700 0.0 1.334 1s2.5p 2P 1.000 4(2P)2P 4 5 278090.15 R 278090.800 0.7 1.334 1s2.6p 2P 1.000 5(2P)2P 5 6 285519.29 R 285519.650 0.4 1.334 1s2.7p 2P 1.000 6(2P)2P 6 7 290327.86 R 290328.050 0.2 1.334 1s2.8p 2P 1.000 7(2P)2P 7 8 293617.69 R 293617.800 0.1 1.334 1s2.9p 2P 1.000 8(2P)2P 8 9 295971.500 1.334 1.000 9(2P)2P 9 10 297708.850 1.334 1.000 A(2P)2P 10 11 299029.050 1.334 1.000 B(2P)2P 11 5.01 J 2.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 244199.12 244199.100 0.0 0.857 1s2.4f 2F 1.000 C(2F)2F 1 2 266422.38 266422.400 0.0 0.857 1s2.5f 2F 1.000 D(2F)2F 2 3 278495.15 P 278495.000 -0.2 0.857 1s2.6f 2F 1.000 E(2F)2F 3 4 285774.21 P 285774.200 0.0 0.857 1s2.7f 2F 1.000 F(2F)2F 4 5 290498.54 P 290498.500 0.0 0.857 1s2.8f 2F 1.000 G(2F)2F 5 6 293737.50 P 293737.500 0.0 0.857 1s2.9f 2F 1.000 H(2F)2F 6 7 296054.29 P 296054.300 0.0 0.857 1s2.10f 2F 1.000 I(2F)2F 7 8 297768.44 P 297768.400 0.0 0.857 1s2.11f 2F 1.000 J(2F)2F 8 9 299081.900 0.857 1.000 K(2F)2F 9 5.01 J 3.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 244199.74 244199.800 0.1 1.143 1s2.4f 2F 1.000 C(2F)2F 1 2 266422.70 266422.750 0.0 1.143 1s2.5f 2F 1.000 D(2F)2F 2 3 278495.15 P 278495.350 0.2 1.143 1s2.6f 2F 1.000 E(2F)2F 3 4 285774.21 P 285774.200 0.0 1.143 1s2.7f 2F 1.000 F(2F)2F 4 5 290498.54 P 290498.500 0.0 1.143 1s2.8f 2F 1.000 G(2F)2F 5 6 293737.50 P 293737.500 0.0 1.143 1s2.9f 2F 1.000 H(2F)2F 6 7 296054.29 P 296054.300 0.0 1.143 1s2.10f 2F 1.000 I(2F)2F 7 8 297768.44 P 297768.400 0.0 1.143 1s2.11f 2F 1.000 J(2F)2F 8 9 299081.900 1.143 1.000 K(2F)2F 9 5.01 J 4.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 278497.56 P 278497.600 0.0 0.909 1s2.6h 2H 1.000 L(2H)2H 1 2 285775.76 P 285775.800 0.0 0.909 1s2.7h 2H 1.000 M(2H)2H 2 3 290499.60 P 290499.600 0.0 0.909 1s2.8h 2H 1.000 N(2H)2H 3 4 293738.26 P 293738.300 0.0 0.909 1s2.9h 2H 1.000 O(2H)2H 4 5 296054.84 P 296054.800 0.0 0.909 1s2.10h 2H 1.000 P(2H)2H 5 6 297780.000 0.909 1.000 Q(2H)2H 6 7 299083.800 0.909 1.000 R(2H)2H 7 5.01 J 5.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 278497.56 P 278497.600 0.0 1.091 1s2.6h 2H 1.000 L(2H)2H 1 2 285775.76 P 285775.800 0.0 1.091 1s2.7h 2H 1.000 M(2H)2H 2 3 290499.60 P 290499.600 0.0 1.091 1s2.8h 2H 1.000 N(2H)2H 3 4 293738.26 P 293738.300 0.0 1.091 1s2.9h 2H 1.000 O(2H)2H 4 5 296054.84 P 296054.800 0.0 1.091 1s2.10h 2H 1.000 P(2H)2H 5 6 297780.000 1.091 1.000 Q(2H)2H 6 7 299083.800 1.091 1.000 R(2H)2H 7 5.01 J 6.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 290510.400 0.933 1.000 S(2K)2K 1 2 293749.300 0.933 1.000 T(2K)2K 2 3 296065.900 0.933 1.000 U(2K)2K 3 4 297780.000 0.933 1.000 V(2K)2K 4 5 299083.600 0.933 1.000 W(2K)2K 5 5.01 J 7.5 1 1s2 2p 2 1s2 3p 3 1s2 4p 4 1s2 5p 5 1s2 6p 6 1s2 7p 7 1s2 8p 8 1s2 9p 9 1s2 10p A 1s2 11p B 1s2 12p C 1s2 4f D 1s2 5f E 1s2 6f F 1s2 7f G 1s2 8f H 1s2 9f I 1s2 10f J 1s2 11f K 1s2 12f L 1s2 6h M 1s2 7h N 1s2 8h O 1s2 9h P 1s2 10h Q 1s2 11h R 1s2 12h S 1s2 8k T 1s2 9k U 1s2 10k V 1s2 11k W 1s2 12k OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 290510.400 1.067 1.000 S(2K)2K 1 2 293749.300 1.067 1.000 T(2K)2K 2 3 296065.900 1.067 1.000 U(2K)2K 3 4 297780.000 1.067 1.000 V(2K)2K 4 5 299083.600 1.067 1.000 W(2K)2K 5 5.01 PARAMETER VARIANCE CHANGE NEW HF RATIO CONSTRAINTS 1s2 2p 1 1 EAV 48381.1 0.2 0.0 48381.1 49406.8 0.000 1.000 0 -3570.0 0 2 1 ZETA 1 22.7 0.2 0.0 22.7 22.1 1.029 1.000 0 0.0 0 1s2 3p 3 2 EAV 192957.9 0.2 0.0 192957.9 196185.3 0.000 1.000 0 -3570.0 0 4 2 ZETA 1 6.7 0.2 0.0 6.7 6.7 0.996 1.000 0 0.0 0 1s2 4p 5 3 EAV 242832.4 0.2 0.0 242832.4 246291.7 0.000 1.000 0 -3570.0 0 6 3 ZETA 1 2.8 0.0 0.0 2.8 2.8 1.000 FIXEDHF 1.000 0 0.0 0 1s2 5p 7 4 EAV 265723.0 0.2 0.0 265723.0 269246.0 0.000 1.000 0 -3570.0 0 8 4 ZETA 1 1.4 0.0 0.0 1.4 1.4 1.000 FIXEDHF 1.000 0 0.0 0 1s2 6p 9 5 EAV 278090.4 0.2 -0.1 278090.4 281638.7 0.000 1.000 0 -3570.0 0 10 5 ZETA 1 0.8 0.0 0.0 0.8 0.8 1.000 FIXEDHF 1.000 0 0.0 0 1s2 7p 11 6 EAV 285519.4 0.2 0.0 285519.4 289080.1 0.000 1.000 0 -3570.0 0 12 6 ZETA 1 0.5 0.0 0.0 0.5 0.5 1.000 FIXEDHF 1.000 0 0.0 0 1s2 8p 13 7 EAV 290327.9 0.2 0.0 290327.9 293895.5 0.000 1.000 0 -3570.0 0 14 7 ZETA 1 0.3 0.0 0.0 0.3 0.3 1.000 FIXEDHF 1.000 0 0.0 0 1s2 9p 15 8 EAV 293617.7 0.2 0.0 293617.7 297189.5 0.000 1.000 0 -3570.0 0 16 8 ZETA 1 0.2 0.0 0.0 0.2 0.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 10p 17 9 EAV 295971.4 0.0 0.0 295971.4 299541.4 0.000 FIXEDHF 1.000 0 -3570.0 0 18 9 ZETA 1 0.2 0.0 0.0 0.2 0.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 11p 19 A EAV 297708.8 0.0 0.0 297708.8 301278.8 0.000 FIXEDHF 1.000 0 -3570.0 0 20 A ZETA 1 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 12p 21 B EAV 299029.0 0.0 0.0 299029.0 302599.0 0.000 FIXEDHF 1.000 0 -3570.0 0 22 B ZETA 1 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 4f 23 C EAV 244199.5 0.2 0.0 244199.5 247759.9 0.000 1.000 0 -3570.0 0 24 C ZETA 2 0.2 0.0 0.0 0.2 0.2 1.000 FIXEDHF 1.000 0 0.0 0 1s2 5f 25 D EAV 266422.6 0.2 0.0 266422.6 269988.7 0.000 1.000 0 -3570.0 0 26 D ZETA 2 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 6f 27 E EAV 278495.2 0.2 0.0 278495.2 282065.9 0.000 1.000 0 -3570.0 0 28 E ZETA 2 0.1 0.0 0.0 0.1 0.1 1.000 FIXEDHF 1.000 0 0.0 0 1s2 7f 29 F EAV 285774.2 0.2 0.0 285774.2 289348.3 0.000 1.000 0 -3570.0 0 30 F ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8f 31 G EAV 290498.5 0.2 0.0 290498.5 294074.8 0.000 1.000 0 -3570.0 0 32 G ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9f 33 H EAV 293737.5 0.2 0.0 293737.5 297315.1 0.000 1.000 0 -3570.0 0 34 H ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10f 35 I EAV 296054.3 0.2 0.0 296054.3 299632.8 0.000 1.000 0 -3570.0 0 36 I ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11f 37 J EAV 297768.4 0.2 0.0 297768.4 301347.5 0.000 1.000 0 -3570.0 0 38 J ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12f 39 K EAV 299081.9 0.0 0.0 299081.9 302651.9 0.000 FIXEDHF 1.000 0 -3570.0 0 40 K ZETA 2 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 6h 41 L EAV 278497.6 0.2 0.0 278497.6 282077.8 0.000 1.000 0 -3570.0 0 42 L ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 7h 43 M EAV 285775.8 0.2 0.0 285775.8 289356.3 0.000 1.000 0 -3570.0 0 44 M ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8h 45 N EAV 290499.6 0.2 0.0 290499.6 294080.4 0.000 1.000 0 -3570.0 0 46 N ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9h 47 O EAV 293738.3 0.2 0.0 293738.3 297319.2 0.000 1.000 0 -3570.0 0 48 O ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10h 49 P EAV 296054.8 0.2 0.0 296054.8 299635.8 0.000 1.000 0 -3570.0 0 50 P ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11h 51 Q EAV 297780.0 0.0 0.0 297780.0 301350.0 0.000 FIXEDHF 1.000 0 -3570.0 0 52 Q ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12h 53 R EAV 299083.8 0.0 0.0 299083.8 302653.8 0.000 FIXEDHF 1.000 0 -3570.0 0 54 R ZETA 3 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 8k 55 S EAV 290510.4 0.0 0.0 290510.4 294080.4 0.000 FIXEDHF 1.000 0 -3570.0 0 56 S ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 9k 57 T EAV 293749.3 0.0 0.0 293749.3 297319.3 0.000 FIXEDHF 1.000 0 -3570.0 0 58 T ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 10k 59 U EAV 296065.9 0.0 0.0 296065.9 299635.9 0.000 FIXEDHF 1.000 0 -3570.0 0 60 U ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 11k 61 V EAV 297780.0 0.0 0.0 297780.0 301350.0 0.000 FIXEDHF 1.000 0 -3570.0 0 62 V ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 1s2 12k 63 W EAV 299083.6 0.0 0.0 299083.6 302653.6 0.000 FIXEDHF 1.000 0 -3570.0 0 64 W ZETA 4 0.0 0.0 0.0 0.0 0.0 0.000 FIXEDHF 1.000 0 0.0 0 STANDARD DEVIATION 0.3 23 FREE ITERATION 1 KURUCZ job terminated at 25-APR-2015 12:23:09.79 Accounting information: Buffered I/O count: 174 Peak working set size: 9776 Direct I/O count: 196 Peak virtual size: 575904 Page faults: 2090 Mounted volumes: 0 Charged CPU time: 0 00:00:00.16 Elapsed time: 0 00:00:01.53