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******************************************************************************
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tstart called on seldon
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Mon Nov 18 22:55:14 1996
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EX LVL = 10 H0 BLOCKSIZE = 40
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VAL EX LVL = 0 H0 MP2GUESS = no
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NPRINT = 20 MAX DET = 1500000
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MAXITER = 10 FREEZE CORE = yes
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NUM ROOTS = 1 ICORE = 1
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E CONV = 6 MIXED4 = yes
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OEI FILE = 71 R4S = no
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OEI ERASE = no REPL OTF = no
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TEI FILE = 72 DIAG METHOD = SEM
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TEI ERASE = no MAXNVECT = 12
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RESTART = no RESTART VECS = 0
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GUESS VECTOR = H0BLOCK OPENTYPE = NONE
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NBFSO = 14 NUM ALP = 5
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ORBS IN CI = 12 NUM ALP EXPL = 3
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FROZEN CORE = 2 NUM BET = 5
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RESTR CORE = 0 NUM BET EXPL = 3
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RAS1 LVL = 2 A RAS3 MAX = 3
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RAS1 MIN = 4 B RAS3 MAX = 3
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A RAS1 LVL = 2 RAS4 LVL = 12
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A RAS1 MIN = 2 A RAS4 MAX = 0
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A RAS1 MAX = 5 B RAS4 MAX = 0
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B RAS1 LVL = 2 RAS4 MAX = 0
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B RAS1 MIN = 2 A RAS34 MAX = 3
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B RAS1 MAX = 5 B RAS34 MAX = 3
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RAS3 LVL = 3 RAS34 MAX = 6
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There are 220 alpha strings
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There are 220 beta strings
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CI space contains 4 blocks
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CI space requires 12536 determinants
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Check SCF Energy from 1- and 2-electron integrals
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SCF Energy (ref): -76.0110023991
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Nuclear repulsion energy: 9.2342185209
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One-electron energy: -22.4682305194
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Two-electron energy: 9.4431860277
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Frozen core energy: -72.2201764283
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Total electronic energy: -85.2452209200
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Total SCF energy: -76.0110023991
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Forming diagonal elements of H
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*** H0 Block Eigenvalue = -76.01710366
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Find the roots by the Simultaneous Expansion Method
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Energy convergence = 1e-06
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RMS CI vector convergence = 1e-06
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Using 1 initial trial vectors
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Iter 0 Root 1 = -76.017103657 Delta_E -1.303E+01 Delta_C 4.862E-01
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Iter 1 Root 1 = -76.095909518 Delta_E -7.881E-02 Delta_C 1.383E-01
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Iter 2 Root 1 = -76.100515457 Delta_E -4.606E-03 Delta_C 3.509E-02
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Iter 3 Root 1 = -76.100812335 Delta_E -2.969E-04 Delta_C 9.812E-03
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Iter 4 Root 1 = -76.100837804 Delta_E -2.547E-05 Delta_C 2.415E-03
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Iter 5 Root 1 = -76.100839064 Delta_E -1.260E-06 Delta_C 7.230E-04
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Iter 6 Root 1 = -76.100839189 Delta_E -1.251E-07 Delta_C 1.900E-04
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Iter 7 Root 1 = -76.100839197 Delta_E -8.253E-09 Delta_C 4.778E-05
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Iter 8 Root 1 = -76.100839198 Delta_E -5.642E-10 Delta_C 1.451E-05
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Iter 9 Root 1 = -76.100839198 Delta_E -5.974E-11 Delta_C 4.284E-06
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Iter 10 Root 1 = -76.100839198 Delta_E -5.150E-12 Delta_C 1.295E-06
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Maximum number of iterations reached
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ROOT 1 ECI = -76.1008391981013
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The 20 most important determinants
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1 -0.982307 ( 62, 62) 3A1 X 1B1 X 1B2 X
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* 2 0.057635 ( 68, 68) 3A1 X 1B2 X 2B1 X
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* 3 0.046874 ( 64, 64) 1B1 X 1B2 X 5A1 X
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* 4 0.039581 ( 74, 74) 3A1 X 1B1 X 2B2 X
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* 5 -0.036407 ( 64, 68) 3A1 B 1B1 A 1B2 X 5A1 A 2B1 B
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* 6 -0.036407 ( 68, 64) 3A1 A 1B1 B 1B2 X 5A1 B 2B1 A
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* 7 0.033715 ( 98, 98) 3A1 X 1B1 X 4B2 X
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* 8 0.028785 ( 74, 98) 3A1 X 1B1 X 2B2 A 4B2 B
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* 9 0.028785 ( 98, 74) 3A1 X 1B1 X 2B2 B 4B2 A
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* 10 0.027305 ( 68, 74) 3A1 X 1B1 B 1B2 A 2B1 A 2B2 B
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* 11 0.027305 ( 74, 68) 3A1 X 1B1 A 1B2 B 2B1 B 2B2 A
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* 12 0.026880 ( 62, 70) 3A1 A 1B1 A 1B2 X 5A1 B 2B1 B
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* 13 0.026880 ( 70, 62) 3A1 B 1B1 B 1B2 X 5A1 A 2B1 A
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* 14 0.025979 ( 113, 113) 3A1 X 1B1 X 6A1 X
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* 15 -0.024815 ( 64, 74) 3A1 B 1B1 X 1B2 A 5A1 A 2B2 B
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* 16 -0.024815 ( 74, 64) 3A1 A 1B1 X 1B2 B 5A1 B 2B2 A
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* 17 0.022414 ( 68, 98) 3A1 X 1B1 B 1B2 A 2B1 A 4B2 B
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* 18 0.022414 ( 98, 68) 3A1 X 1B1 A 1B2 B 2B1 B 4B2 A
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* 19 -0.021504 ( 62, 80) 3A1 X 1B1 A 1B2 A 2B1 B 2B2 B
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* 20 -0.021504 ( 80, 62) 3A1 X 1B1 B 1B2 B 2B1 A 2B2 A
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******************************************************************************
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tstop called on seldon
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Mon Nov 18 22:56:02 1996
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user time = 42.10 seconds
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system time = 4.82 seconds
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total time = 48 seconds