[molpro-user] Analysis of CAS failure through microiterations

H. -J. Werner werner at theochem.uni-stuttgart.de
Thu Jan 12 16:50:43 GMT 2006


Try the following multi options which might improve convergence:

multi
copt,1.d-5,,2                  !ciacc,,maxci
thresh,varmax=1.d-7,thrdiv=1   
intopt,,10                     !maxitc

The calculation gives up if the energy increases by more than thrdiv (default 1.d-5).

H.-J. Werner



On Di, 10 Jan 2006, Dr Seth Olsen wrote:

>
>Hi Molpro-Users,
>
>I've attached the MULTI output with microiterations.  I've been having
>big trouble with a CASSCF failure, and I'm trying to determine the
>cause.  However, the microiteration output is extensive and I'm not sure
>what I'm looking for.  Is there anyone on the list with the expertise to
>tell me what might be going wrong?  
>
>I've noticed that the last energy change is positive.  This usually
>seems to freak MolPro out and cause it to give up the optimization. 
>MolPro does seem particularly sensitive in this regard.  Can something
>be set in the program to encourage it to soldier on for a little longer?
> The calculation is not small (26 atoms, ~250 basis fns., 12/11 active
>space, 126 electrons).  I've been hacking at this one for quite a while
>now and varying the step size, trust radii, and turning off second order
>CASSCF for the first few iterations etc.  None of this seems to matter.
>
>Can someone with more expertise explain what the conditions are under
>which MolPro gives up the ghost in a CASSCF calculation?
>
>Cheers,
>
>Seth  
>
>
>
> 
>
>ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
>
>Dr Seth Olsen, PhD
>Postdoctoral Fellow, Biomolecular Modeling Group
>Centre for Computational Molecular Science
>Chemistry Building,
>The University of Queensland
>Qld 4072, Brisbane, Australia
>
>tel (617) 33653732
>fax (617) 33654623
>email: s.olsen1 at uq.edu.au
>Web: www.ccms.uq.edu.au 
>
>ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
>
>
>

>
>1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)
>
>
> Number of closed-shell orbitals: 57 ( 57 )
> Number of active  orbitals:      11 ( 11 )
> Number of external orbitals:    200 (200 )
>
> State symmetry 1
>
> Number of electrons: 12    Spin symmetry=Singlet     Space symmetry=1
> Number of states:     3
> Number of CSFs:   60984 ( 213444 determinants, 213444 intermediate states)
> 
> Molecular orbitals read from record     2140.2  Type=MATROP/MATROP  
>
> Wavefunction dump at record             2140.2
>
> Convergence thresholds  0.10E-05 (gradient)  0.10E-07 (energy)  0.10E-02 (step length)
>
> Weight factors for state symmetry  1:    0.50000   0.50000   0.00000
>
> Number of orbital rotations    14227     ( 627 Core/Active11400 Core/Virtual   0 Active/Active 2200 Active/Virtual)
> Total number of variables   = 654559
>
>
> ** WVFN ****  START OF ITERATION  1 AT TIME     0.18
>
> Entering internal optimisation at time   652.52
>
>            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS
>
> Too many P-space configurations for threshold      0.40
> Actual threshold used:      0.39
>   0    660.82                                                           -831.36689015   -831.31488572
>                                                                         -831.27123115
>   1    666.69                                0.26390015    0.18737210   -831.47210811   -831.42781102
>                                                                         -831.38826137
>   2    672.69                                0.13575767    0.27193314   -831.49047087   -831.45083825
>                                                                         -831.41365782
>   3    678.84                                0.07236461    0.31535675   -831.49385853   -831.45548933
>                                                                         -831.41971192
>   4    685.12                                0.03884102    0.33740245   -831.49464901   -831.45652498
>                                                                         -831.42156093
>   5    691.52                                0.02180833    0.34933632   -831.49483308   -831.45682512
>                                                                         -831.42217871
>   6    698.05                                0.01225589    0.35603648   -831.49487490   -831.45692648
>                                                                         -831.42238143
>   7    704.73                                0.00733696    0.36011549   -831.49488463   -831.45695923
>                                                                         -831.42245412
>   8    711.51                                0.00507169    0.36290654   -831.49488711   -831.45697017
>                                                                         -831.42248583
>   9    718.43                                0.00370161    0.36490404   -831.49488790   -831.45697440
>                                                                         -831.42250119
>  10    725.46                                0.00257316    0.36630306   -831.49488817   -831.45697603
>                                                                         -831.42250903
>  11    732.65                                0.00180852    0.36729631   -831.49488826   -831.45697670
>                                                                         -831.42251325
>  12    739.97                                0.00127672    0.36799905   -831.49488829   -831.45697696
>                                                                         -831.42251560
>  13    747.42                                0.00086098    0.36847536   -831.49488830   -831.45697706
>                                                                         -831.42251680
>  14    755.01                                0.00056960    0.36879248   -831.49488830   -831.45697709
>                                                                         -831.42251735
>  15    762.74                                0.00037269    0.36900010   -831.49488830   -831.45697710
>                                                                         -831.42251760
>  16    770.55                                0.00023649    0.36913012   -831.49488830   -831.45697710
>                                                                         -831.42251771
>  17    778.51                                0.00014100    0.36920785   -831.49488830   -831.45697710
>                                                                         -831.42251775
>  18    786.62                                0.00007866    0.36925124   -831.49488830   -831.45697710
>                                                                         -831.42251776
>  19    794.87                                0.00004405    0.36927540   -831.49488830   -831.45697710
>                                                                         -831.42251777
>
> Total energies                      -831.49488830  -831.45697710  -831.42251777
>
> End of internal optimisation at time     803.21
>
> ENERGY =   -831.4759327018  ENERGY CHANGE =-831.4759327018  -831.4759327018 (PROJECTED)  GRADIENT =   0.44E+01  STEP =   0.10E+01  CONV = 1
>
> ENTERING WERNER-KNOWLES OPTIMIZATION AT TIME:  810.97
>
> DIIS SCHEME 2:     START THRESHOLD:    0.07  MAX. STEPS:  10
> AH SCHEME:         START THRESHOLD:    0.20  MAX. STEPS:   9
> CI OPTIMIZATION:   START THRESHOLD:    0.10  MAX. STEPS:   4  10   6
>
> SHIFT PARAMETER FOR Q-SPACE OPTIMIZATION =   0.40
> DAMPING PARAMETER FOR DELTA R =              0.75
> MAXIMUM STEP FOR DELTA R =                   0.10
>
> START: ORBITAL ROTATION= 45, 59 (SYM 1)   E1=-0.266D-01   E2= 0.201D-01   E2NEW= 0.108D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 48, 59 (SYM 1)   E1= 0.370D-01   E2= 0.884D-02   E2NEW= 0.148D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 36, 63 (SYM 1)   E1=-0.452D-01   E2= 0.753D-01   E2NEW= 0.196D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 63 (SYM 1)   E1= 0.306D-01   E2=-0.504D-01   E2NEW= 0.132D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 48, 63 (SYM 1)   E1=-0.104D-01   E2=-0.847D-01   E2NEW= 0.945D-01   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 64 (SYM 1)   E1= 0.185D-01   E2=-0.122D+00   E2NEW= 0.143D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 48, 64 (SYM 1)   E1=-0.457D-01   E2=-0.139D+00   E2NEW= 0.229D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 65 (SYM 1)   E1= 0.149D+00   E2= 0.266D+00   E2NEW= 0.651D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 48, 65 (SYM 1)   E1=-0.209D+00   E2=-0.258D-02   E2NEW= 0.836D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 48, 67 (SYM 1)   E1= 0.164D+00   E2= 0.115D+00   E2NEW= 0.666D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 32, 70 (SYM 1)   E1=-0.434D+00   E2= 0.760D+00   E2NEW= 0.189D+01   R= 0.100D+00
> START: ORBITAL ROTATION= 37, 70 (SYM 1)   E1=-0.301D+00   E2= 0.395D+00   E2NEW= 0.127D+01   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 70 (SYM 1)   E1= 0.824D-01   E2= 0.183D-01   E2NEW= 0.330D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 48, 70 (SYM 1)   E1= 0.107D-01   E2=-0.350D-01   E2NEW= 0.553D-01   R=-0.100D+00
> START: ORBITAL ROTATION= 55, 70 (SYM 1)   E1= 0.373D+00   E2= 0.474D+00   E2NEW= 0.157D+01   R=-0.100D+00
> START: ORBITAL ROTATION= 37, 71 (SYM 1)   E1=-0.310D+00   E2= 0.579D+00   E2NEW= 0.137D+01   R= 0.100D+00
> START: ORBITAL ROTATION= 42, 71 (SYM 1)   E1= 0.268D+00   E2= 0.486D+00   E2NEW= 0.118D+01   R=-0.100D+00
> START: ORBITAL ROTATION= 45, 71 (SYM 1)   E1= 0.187D+00   E2= 0.175D+00   E2NEW= 0.769D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 36, 72 (SYM 1)   E1= 0.282D-01   E2= 0.397D-01   E2NEW= 0.120D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 37, 72 (SYM 1)   E1= 0.752D-01   E2= 0.161D+00   E2NEW= 0.341D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 42, 72 (SYM 1)   E1=-0.101D-01   E2=-0.453D-01   E2NEW= 0.606D-01   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 72 (SYM 1)   E1=-0.178D-01   E2=-0.435D+00   E2NEW= 0.441D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 46, 72 (SYM 1)   E1= 0.380D-01   E2=-0.302D-01   E2NEW= 0.155D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 48, 72 (SYM 1)   E1=-0.837D-01   E2=-0.611D+00   E2NEW= 0.697D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 49, 72 (SYM 1)   E1=-0.996D-01   E2= 0.576D-01   E2NEW= 0.403D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 52, 72 (SYM 1)   E1=-0.118D+00   E2=-0.109D-01   E2NEW= 0.472D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 57, 72 (SYM 1)   E1= 0.148D+00   E2=-0.741D-01   E2NEW= 0.595D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 61, 72 (SYM 1)   E1=-0.970D-01   E2= 0.492D-02   E2NEW= 0.388D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 63, 72 (SYM 1)   E1= 0.574D-01   E2=-0.771D-01   E2NEW= 0.242D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 67, 72 (SYM 1)   E1=-0.634D-02   E2= 0.154D-01   E2NEW= 0.296D-01   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 74 (SYM 1)   E1= 0.783D-01   E2=-0.962D-01   E2NEW= 0.327D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 48, 74 (SYM 1)   E1=-0.205D-02   E2=-0.185D+00   E2NEW= 0.185D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 63, 74 (SYM 1)   E1= 0.132D+00   E2= 0.244D+00   E2NEW= 0.583D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 41, 75 (SYM 1)   E1=-0.341D+00   E2= 0.670D+00   E2NEW= 0.152D+01   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 75 (SYM 1)   E1=-0.112D+00   E2= 0.131D+00   E2NEW= 0.466D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 48, 75 (SYM 1)   E1= 0.126D+00   E2=-0.645D-01   E2NEW= 0.508D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 48, 76 (SYM 1)   E1= 0.910D-01   E2= 0.145D+00   E2NEW= 0.392D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 41, 77 (SYM 1)   E1=-0.219D+00   E2= 0.357D+00   E2NEW= 0.947D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 77 (SYM 1)   E1= 0.638D-01   E2=-0.137D+00   E2NEW= 0.290D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 46, 77 (SYM 1)   E1= 0.120D+00   E2= 0.204D+00   E2NEW= 0.521D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 48, 77 (SYM 1)   E1=-0.197D+00   E2=-0.355D+00   E2NEW= 0.866D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 63, 77 (SYM 1)   E1=-0.532D-01   E2= 0.121D+00   E2NEW= 0.245D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 37, 80 (SYM 1)   E1=-0.329D+00   E2= 0.710D+00   E2NEW= 0.150D+01   R= 0.100D+00
> START: ORBITAL ROTATION= 45, 80 (SYM 1)   E1= 0.129D+00   E2= 0.328D+00   E2NEW= 0.613D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 45, 87 (SYM 1)   E1= 0.270D+00   E2= 0.649D+00   E2NEW= 0.126D+01   R=-0.100D+00
>
> CONVERGENCE THRESHOLDS:  0.04395503 (GRADIENT)  0.03186553 (STEP)
>
> 18 NEGATIVE DIAGONAL ELEMENTS IN HESSIAN MATRIX
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 52.1 - 63.1  0.29043998
>
>   1  0   832.53 27.20667505    4.40997219    0.00000000    0.00000000   -797.38861740  34.087315298   0.000000000    0
>
> Largest orbital rotation: 52.1 - 63.1  0.19043998
>
>   2  0   833.11 20.91872034    2.80028627    0.00000000    0.00000000   -793.24738882   4.141228583   0.000000000    0
>
> Largest orbital rotation: 67.1 - 72.1  0.17900000
>
>   3  0   833.67  4.93915478    1.40652434    0.00000000    0.00000000   -831.09374631 -37.846357494   0.000000000    0
>
> Largest orbital rotation: 55.1 - 70.1 -0.17908582
>
>   4  0   834.22  3.78206003    1.25501491    0.00000000    0.00000000   -834.80206010  -3.708313787   0.000000000    0
>
> Largest orbital rotation: 55.1 - 70.1 -0.21263711
>
>   5  0   834.77  2.25911321    0.80038481    0.00000000    0.00000000   -837.19180819  -2.389748088   0.000000000    0
>
> Largest orbital rotation: 55.1 - 70.1 -0.20713518
>
>   6  0   835.34  1.79906426    0.57830849    0.00000000    0.00000000   -837.75233165  -0.560523463   0.000000000    0
>
> Largest orbital rotation: 55.1 - 70.1 -0.21098653
>
>   7  0   835.89  1.05680938    0.39400483    0.00000000    0.00000000   -838.23836850  -0.486036843   0.000000000    0
>
> Largest orbital rotation: 55.1 - 70.1 -0.21343183
>
>   8  0   836.45  0.80954503    0.28520455    0.00000000    0.00000000   -838.39629989  -0.157931389   0.000000000    0
>
> Largest orbital rotation: 55.1 - 70.1 -0.21818662
>
>   9  0   837.00  0.52262836    0.18821569    0.00000000    0.00000000   -838.51997757  -0.123677685   0.000000000    0
>
> Largest orbital rotation: 37.1 - 58.1 -0.05409554
>
>  10  9   842.07  0.32568199    0.18410499    0.00000000    0.00000000   -838.57519377  -0.055216196   0.000000000    0
>
> Largest orbital rotation: 67.1 - 77.1 -0.01353279
>
>  11  9   847.13  0.07112211    0.04824506    0.00000000    0.00000000   -838.61513690  -0.039943135   0.000000000    0
>
> Largest orbital rotation: 48.1 - 65.1  0.01388277
>
>  12  9   888.58  0.10586269    0.05697305    0.48609782    2.74949362   -838.64755238  -0.032415484  -0.092660854    0
>
> Largest orbital rotation: 67.1 - 77.1 -0.01258347
>
>  13  9   893.64  0.04518289    0.03778945    0.00000000    0.00000000   -838.65119175  -0.003639366   0.000000000    0
>
> Largest orbital rotation: 59.1 - 77.1 -0.00658006
>
>  14  9   935.63  0.06765822    0.03304197    0.30632077    0.12816702   -838.66032010  -0.009128350  -0.035140344    0
>
> Largest orbital rotation: 48.1 - 77.1 -0.00750183
>
>  15  9   940.68  0.03758760    0.02128901    0.00000000    0.00000000   -838.66171832  -0.001398217   0.000000000    0
>
> Largest orbital rotation: 48.1 - 59.1 -0.00596348
>
>  16  9   983.05  0.05085369    0.02942755    0.20963922    0.07842452   -838.66552947  -0.003811155  -0.015221296    0
>
> Largest orbital rotation: 48.1 - 77.1 -0.00639638
>
>  17  9   988.12  0.03244948    0.02065370    0.00000000    0.00000000   -838.66642008  -0.000890608   0.000000000    0
>
> Largest orbital rotation: 48.1 - 77.1 -0.00693823
>
>  18  9  1030.86  0.03997017    0.02387221    0.15886390    0.05990389   -838.66866846  -0.002248378  -0.008884623    0
>
> Largest orbital rotation: 65.1 - 77.1  0.00819758
>
>  19  9  1035.92  0.03128268    0.02645749    0.00000000    0.00000000   -838.66923202  -0.000563557   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.01598505
>
>  20  9  1040.98  0.02982388    0.03669936    0.00000000    0.00000000   -838.66965780  -0.000425786   0.000000000    0
>
> NO CONVERGENCE IN MAX. MICRO-ITERATIONS.
>
> LAST GRADIENT:   0.189D+00  LAST STEP:   0.367D-01  LAST ENERGY CHANGE:   0.426D-03  ENERGY THESHOLD:   0.100D-03
>
> STATE ENERGIES:    -838.69229620    -838.64701940    -838.56260925
>
> Largest orbital rotation: 55.1 - 70.1 -0.21902978
>
>
> LENGTH OF INTERNAL R-VECTOR    0.26E+00
>
> CPU FOR TRAOPM:     65.75 (1944.5 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399880768
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 48.1 - 75.1  0.03695856
>
>   1  9  1133.64  0.30617457    0.15740755    0.00000000    0.00000000   -838.88755711  -7.411624407   0.000000000    0
>
> Largest orbital rotation: 67.1 - 77.1 -0.01965270
>
>   2  9  1138.71  0.09277839    0.05731376    0.00000000    0.00000000   -838.91884590  -0.031288793   0.000000000    0
>
> Largest orbital rotation: 67.1 - 77.1 -0.02592089
>
>   3  9  1179.88  0.10309831    0.07327100    0.36938609    0.22332429   -838.93602008  -0.017174175  -0.056228881    0
>
> Largest orbital rotation: 65.1 -120.1 -0.00798423
>
>   4  9  1184.94  0.06078675    0.03714648    0.00000000    0.00000000   -838.94024283  -0.004222751   0.000000000    0
>
> Largest orbital rotation: 48.1 - 59.1 -0.01336062
>
>   5  9  1226.06  0.07220310    0.04383865    0.23495844    0.11415167   -838.94711709  -0.006874267  -0.020776146    0
>
> Largest orbital rotation: 67.1 - 85.1 -0.00619713
>
>   6  9  1231.12  0.03604790    0.02317301    0.00000000    0.00000000   -838.94920736  -0.002090263   0.000000000    0
>
> Largest orbital rotation: 48.1 - 59.1 -0.00833294
>
>   7  9  1272.75  0.04798476    0.02621125    0.16248343    0.08444740   -838.95217424  -0.002966885  -0.010316775    0
>
> Largest orbital rotation: 65.1 -106.1  0.00374295
>
>   8  9  1277.79  0.02323736    0.01859701    0.00000000    0.00000000   -838.95303973  -0.000865486   0.000000000    0
>
> Largest orbital rotation: 65.1 - 75.1 -0.00813913
>
>   9  9  1319.57  0.03520084    0.01804032    0.11603888    0.05812428   -838.95456346  -0.001523728  -0.005285625    1
>
> Largest orbital rotation: 65.1 - 75.1 -0.01051461
>
>  10  9  1361.50  0.02422169    0.02111124    0.09043072    0.04572429   -838.95573739  -0.001173931  -0.003346562    1
>
> Largest orbital rotation: 48.1 - 59.1 -0.00557722
>
>  11  9  1403.51  0.03217653    0.01694876    0.07729545    0.03232826   -838.95540707   0.000330322  -0.001597557    2
>
> Largest orbital rotation: 67.1 - 74.1  0.00635815
>
>  12  9  1408.55  0.01598726    0.01422965    0.00000000    0.00000000   -838.95579517  -0.000388109   0.000000000    2
>
> Largest orbital rotation: 67.1 - 77.1 -0.00475962
>
>  13  9  1413.61  0.01153651    0.01178740    0.00000000    0.00000000   -838.95589543  -0.000100258   0.000000000    2
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.888D-01  LAST STEP:   0.118D-01  LAST ENERGY CHANGE:   0.100D-03  ENERGY THESHOLD:   0.100D-03
>
> STATE ENERGIES:    -838.96923291    -838.94255795    -838.86375931
>
> Largest orbital rotation: 55.1 - 70.1 -0.21867386
>
>
> STEP LENGTH =   0.15E+01
>
> CONVERGENCE PROGRESS
> --------------------
>
> ITERATION                 GRADIENT                       ENERGY                    CHANGE IN ENERGY
>     0                    4.395503077405             -831.475932701811
>     1                    0.000000000000             -838.955895432347               -7.479962730535    (PROJECTED)
>
> ** WVFN ****  START OF ITERATION  2 AT TIME  1415.40
>
> Entering internal optimisation at time  2066.87
>
>            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS
>
>   1  1  2076.65  0.44042485    0.00000000    1.00000000    0.00000000   -840.97252061     0
>   1  2  2083.27  0.29912813    0.26939603    1.00000000    0.00000000   -841.17170613     0
>   1  3  2089.92  0.21112733    0.52416380    1.00000000    0.00000000   -841.29628467     0
> Too many P-space configurations for threshold      0.40
> Actual threshold used:      0.39
>   2  1  2102.41  0.22364908    0.79653134    0.30532714    3.88039281   -841.43239189     0
>   2  2  2106.83  0.21313944    0.27166463    0.30532714    0.00000000   -841.55082651     0
>   2  3  2111.90  0.16053664    0.61218055    0.30532714    0.00000000   -841.67997707     0
>   3  1  2124.15  0.13217459    0.92425026    0.99087626    2.02627800   -841.88060220     0
>   3  2  2128.29  0.03876587    0.32170967    0.99087626    0.00000000   -841.93005522     0
>   3  3  2133.08  0.01787617    0.65398730    0.99087626    0.00000000   -841.94378435     0
>   4  1  2144.86  0.04620158    0.96864160    0.81316130    2.61754221   -842.03723470     0
>   4  2  2148.95  0.01001809    0.29666934    0.81316130    0.00000000   -842.04541511     0
>   4  3  2152.38  0.00571880    0.58654018    0.81316130    0.00000000   -842.04814295     0
>   5  1  2163.56  0.02564009    0.80161278    0.64414280    0.74519869   -842.10273344     0
>   5  2  2167.05  0.00418911    0.22717243    0.64414280    0.00000000   -842.10493691     0
>   6  1  2178.26  0.01094926    0.24722163    0.58084027    0.47029052   -842.11617578     0
>   6  2  2181.79  0.00211656    0.14044790    0.58084027    0.00000000   -842.11689265     0
>   7  1  2193.75  0.01248554    0.15038764    0.85945035    0.68802397   -842.07090611     0
>   7  2  2197.34  0.00339667    0.29448942    0.85945035    0.00000000   -842.07304421     0
>   8  1  2200.93  0.00055916    0.37401801    0.00000000    0.00000000   -842.07312187     0
>
> CPU FOR TRAOPM:     50.84 (2514.6 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399995276
>
> Total energies                      -842.16879430  -842.07490144  -842.02465424
>
> End of internal optimisation at time    2251.82
>
> ENERGY =   -842.0731218716  ENERGY CHANGE = -10.5971891698    -3.1172264393 (PROJECTED)  GRADIENT =   0.24E+01  STEP =   0.15E+01  CONV = 1
>
> ENTERING WERNER-KNOWLES OPTIMIZATION AT TIME: 2258.88
> START: ORBITAL ROTATION= 59, 72 (SYM 1)   E1=-0.397D-01   E2=-0.205D-01   E2NEW= 0.160D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 63, 72 (SYM 1)   E1=-0.270D+00   E2=-0.476D-01   E2NEW= 0.108D+01   R= 0.100D+00
> START: ORBITAL ROTATION= 64, 72 (SYM 1)   E1=-0.105D+00   E2= 0.383D-01   E2NEW= 0.420D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 65, 72 (SYM 1)   E1= 0.328D-01   E2=-0.222D-02   E2NEW= 0.131D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 66, 72 (SYM 1)   E1=-0.311D-01   E2= 0.433D-01   E2NEW= 0.132D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 67, 72 (SYM 1)   E1=-0.456D-01   E2= 0.271D-01   E2NEW= 0.184D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 59, 74 (SYM 1)   E1= 0.138D+00   E2= 0.219D+00   E2NEW= 0.594D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 63, 74 (SYM 1)   E1= 0.180D+00   E2= 0.206D+00   E2NEW= 0.748D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 64, 74 (SYM 1)   E1= 0.910D-01   E2= 0.164D+00   E2NEW= 0.399D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 67, 74 (SYM 1)   E1=-0.446D-01   E2= 0.108D+00   E2NEW= 0.208D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 59, 75 (SYM 1)   E1=-0.115D+00   E2= 0.223D+00   E2NEW= 0.511D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 67, 75 (SYM 1)   E1= 0.598D-01   E2= 0.115D+00   E2NEW= 0.265D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 59, 77 (SYM 1)   E1= 0.310D-03   E2=-0.751D-01   E2NEW= 0.751D-01   R=-0.100D+00
> START: ORBITAL ROTATION= 63, 77 (SYM 1)   E1=-0.162D-01   E2=-0.913D-01   E2NEW= 0.112D+00   R= 0.100D+00
> START: ORBITAL ROTATION= 64, 77 (SYM 1)   E1=-0.863D-02   E2= 0.182D-01   E2NEW= 0.390D-01   R= 0.100D+00
> START: ORBITAL ROTATION= 65, 77 (SYM 1)   E1=-0.122D-01   E2=-0.261D-01   E2NEW= 0.552D-01   R= 0.100D+00
> START: ORBITAL ROTATION= 67, 77 (SYM 1)   E1= 0.133D-01   E2= 0.105D-01   E2NEW= 0.544D-01   R=-0.100D+00
> START: ORBITAL ROTATION= 63, 78 (SYM 1)   E1= 0.131D+00   E2= 0.299D+00   E2NEW= 0.603D+00   R=-0.100D+00
> START: ORBITAL ROTATION= 63, 79 (SYM 1)   E1=-0.117D+00   E2= 0.278D+00   E2NEW= 0.543D+00   R= 0.100D+00
>
> CONVERGENCE THRESHOLDS:  0.00100000 (GRADIENT)  0.01990786 (STEP)
>
>  6 NEGATIVE DIAGONAL ELEMENTS IN HESSIAN MATRIX
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 65.1 - 75.1  0.28298542
>
>   1  0  2280.34  5.60747683    2.52621050    0.00000000    0.00000000   -839.95311282   2.120009056   0.000000000    0
>
> Largest orbital rotation: 64.1 - 72.1  0.25472854
>
>   2  0  2280.91  4.75577448    1.26646952    0.00000000    0.00000000   -838.11348421   1.839628607   0.000000000    0
>
> Largest orbital rotation: 64.1 - 72.1  0.35472854
>
>   3  0  2281.46  2.07766460    0.99071807    0.00000000    0.00000000   -843.27096468  -5.157480470   0.000000000    0
>
> Largest orbital rotation: 64.1 - 72.1  0.32316117
>
>   4  0  2282.01  1.64695040    0.65631723    0.00000000    0.00000000   -844.08166726  -0.810702577   0.000000000    0
>
> Largest orbital rotation: 64.1 - 72.1  0.33177042
>
>   5  0  2282.57  0.77786904    0.32377570    0.00000000    0.00000000   -844.57239958  -0.490732321   0.000000000    0
>
> Largest orbital rotation: 59.1 - 77.1 -0.35708310
>
>   6  0  2283.12  0.40625403    0.19034316    0.00000000    0.00000000   -844.75442795  -0.182028370   0.000000000    0
>
> Largest orbital rotation: 67.1 - 77.1 -0.14791707
>
>   7  9  2288.12  0.24569129    0.47473288    0.00000000    0.00000000   -844.80653673  -0.052108785   0.000000000    0
>
> Largest orbital rotation: 65.1 - 75.1 -0.09620806
>
>   8  9  2293.18  0.09401572    0.25909250    0.00000000    0.00000000   -844.86007415  -0.053537421   0.000000000    0
>
> Largest orbital rotation: 68.1 - 74.1 -0.02947533
>
>   9  9  2298.27  0.05594524    0.08790729    0.00000000    0.00000000   -844.87009570  -0.010021551   0.000000000    0
>
> Largest orbital rotation: 63.1 - 77.1  0.02332406
>
>  10  9  2339.95  0.14033938    0.08987043    1.31094921    3.42273030   -845.00030090  -0.130205195  -0.525530465    0
>
> Largest orbital rotation: 63.1 - 77.1  0.02457794
>
>  11  9  2345.00  0.01682487    0.09038023    0.00000000    0.00000000   -845.00738513  -0.007084227   0.000000000    0
>
> Largest orbital rotation: 63.1 - 77.1  0.01176691
>
>  12  9  2387.11  0.05116825    0.05420168    0.84592715    0.45229941   -845.04474069  -0.037355563  -0.184406911    0
>
> Largest orbital rotation: 64.1 - 77.1 -0.01657502
>
>  13  9  2392.14  0.00900818    0.05942119    0.00000000    0.00000000   -845.04620640  -0.001465712   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.01141760
>
>  14  9  2434.67  0.03617329    0.03857886    0.63221356    0.19664044   -845.06419871  -0.017992308  -0.099063981    0
>
> Largest orbital rotation: 64.1 - 74.1  0.02171579
>
>  15  9  2439.70  0.00658672    0.07442422    0.00000000    0.00000000   -845.06492933  -0.000730620   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.01160857
>
>  16  9  2481.69  0.03338296    0.03322903    0.50469484    0.14080203   -845.07573531  -0.010805979  -0.061858560    0
>
> Largest orbital rotation: 64.1 - 74.1  0.02015485
>
>  17  9  2486.74  0.00574521    0.07660079    0.00000000    0.00000000   -845.07630937  -0.000574062   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.01156107
>
>  18  9  2528.56  0.03091844    0.02981458    0.41877636    0.11179169   -845.08329432  -0.006984946  -0.042188077    0
>
> Largest orbital rotation: 64.1 - 74.1  0.01601666
>
>  19  9  2533.62  0.00598239    0.06359129    0.00000000    0.00000000   -845.08375330  -0.000458980   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.01134940
>
>  20  9  2576.13  0.02632236    0.02737697    0.35707976    0.09280398   -845.08852721  -0.004773910  -0.030473275    0
>
> NO CONVERGENCE IN MAX. MICRO-ITERATIONS.
>
> LAST GRADIENT:   0.383D+00  LAST STEP:   0.120D+00  LAST ENERGY CHANGE:   0.477D-02  ENERGY THESHOLD:   0.000D+00
>
> STATE ENERGIES:    -845.13323282    -845.04382159    -844.89156691
>
> Largest orbital rotation: 59.1 - 77.1 -0.46738752
>
>
> LENGTH OF INTERNAL R-VECTOR    0.13E+00
>
> CPU FOR TRAOPM:     61.53 (2077.7 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399880768
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 39.1 - 77.1  0.01634084
>
>   1  9  2663.35  0.23264904    0.08245918    0.00000000    0.00000000   -845.08396667  -3.010844803   0.000000000    0
>
> Largest orbital rotation: 65.1 - 74.1  0.00623201
>
>   2  9  2703.72  0.02173419    0.02287059    0.31281527    0.08095947   -845.10507168  -0.021105005  -0.023653546    0
>
> Largest orbital rotation: 64.1 - 74.1  0.00818368
>
>   3  9  2708.64  0.00742037    0.03833395    0.00000000    0.00000000   -845.10528750  -0.000215823   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.00892443
>
>   4  9  2749.13  0.02192932    0.02329648    0.27378276    0.06917582   -845.10789307  -0.002605567  -0.017958610    0
>
> Largest orbital rotation: 64.1 - 74.1  0.01054414
>
>   5  9  2790.90  0.01167583    0.05043187    0.24648807    0.06152796   -845.11004669  -0.002153616  -0.014487046    0
>
> Largest orbital rotation: 65.1 - 77.1 -0.00631224
>
>   6  9  2795.81  0.01386923    0.02231226    0.00000000    0.00000000   -845.11022506  -0.000178376   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.00795258
>
>   7  9  2837.56  0.01338649    0.02291152    0.22195981    0.05471984   -845.11174607  -0.001521012  -0.011662694    0
>
> Largest orbital rotation: 64.1 - 74.1  0.01251644
>
>   8  9  2879.87  0.01061325    0.05951402    0.20536287    0.05011300   -845.11296630  -0.001220230  -0.009923468    0
>
> Largest orbital rotation: 68.1 - 77.1  0.00423090
>
>   9  9  2884.91  0.01703595    0.01663092    0.00000000    0.00000000   -845.11315385  -0.000187549   0.000000000    0
>
> Largest orbital rotation: 64.1 - 77.1  0.00914941
>
>  10  9  2927.26  0.00931998    0.03335563    0.19257159    0.04655138   -845.11412973  -0.000975882  -0.008658633    0
>
> Largest orbital rotation: 65.1 - 77.1 -0.00607569
>
>  11  9  2932.30  0.01205456    0.01685987    0.00000000    0.00000000   -845.11423354  -0.000103806   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.00692801
>
>  12  9  2937.33  0.00664856    0.02661370    0.00000000    0.00000000   -845.11432043  -0.000086893   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1 -0.00514530
>
>  13  9  2942.40  0.01030641    0.01409804    0.00000000    0.00000000   -845.11439253  -0.000072101   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.00513641
>
>  14  9  2947.44  0.00578371    0.02343532    0.00000000    0.00000000   -845.11445713  -0.000064595   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1 -0.00388332
>
>  15  9  2952.48  0.00948719    0.01181072    0.00000000    0.00000000   -845.11451533  -0.000058204   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1  0.00361466
>
>  16  9  2957.52  0.00515989    0.02030837    0.00000000    0.00000000   -845.11456786  -0.000052529   0.000000000    0
>
> Largest orbital rotation: 65.1 - 77.1 -0.00265379
>
>  17  9  2962.57  0.00861792    0.00993946    0.00000000    0.00000000   -845.11461437  -0.000046504   0.000000000    0
>
> Largest orbital rotation: 64.1 - 81.1  0.00305540
>
>  18  9  2967.62  0.00467585    0.01749979    0.00000000    0.00000000   -845.11465659  -0.000042222   0.000000000    0
>
> Largest orbital rotation: 68.1 - 76.1  0.00147911
>
>  19  9  2972.65  0.00782113    0.00850088    0.00000000    0.00000000   -845.11469369  -0.000037100   0.000000000    0
>
> Largest orbital rotation: 64.1 - 81.1  0.00265992
>
>  20  9  2977.70  0.00426364    0.01527535    0.00000000    0.00000000   -845.11472758  -0.000033896   0.000000000    0
>
> NO CONVERGENCE IN MAX. MICRO-ITERATIONS.
>
> LAST GRADIENT:   0.197D+00  LAST STEP:   0.153D-01  LAST ENERGY CHANGE:   0.339D-04  ENERGY THESHOLD:   0.100D-03
>
> STATE ENERGIES:    -845.15724154    -845.07221363    -844.94127237
>
> Largest orbital rotation: 59.1 - 77.1 -0.45851628
>
>
> STEP LENGTH =   0.15E+01
>
> CONVERGENCE PROGRESS
> --------------------
>
> ITERATION                 GRADIENT                       ENERGY                    CHANGE IN ENERGY
>     0                    4.395503077405             -831.475932701811
>     1                    2.382885701195             -842.073121871598              -10.597189169786    VARIATIONAL
>     2                    0.000000000000             -845.114727584835               -3.041605713237    (PROJECTED)
>
> ** WVFN ****  START OF ITERATION  3 AT TIME  2979.51
>
> Entering internal optimisation at time  3646.59
>
>            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS
>
>   1  1  3654.24  0.26952278    0.00000000    1.00000000    0.00000000   -845.71044296     0
>   1  2  3658.65  0.09125980    0.33472887    1.00000000    0.00000000   -845.81707744     0
>   1  3  3663.04  0.05481291    0.66012251    1.00000000    0.00000000   -845.85339982     0
> Too many P-space configurations for threshold      0.40
> Actual threshold used:      0.33
>   2  1  3675.20  0.06351647    0.95255630    1.07374903    5.47668158   -845.98346818     0
>   2  2  3679.57  0.02265542    0.31507233    1.07374903    0.00000000   -845.99948024     0
>   2  3  3683.92  0.01983131    0.64696954    1.07374903    0.00000000   -846.00687622     0
>   3  1  3695.79  0.03967150    0.91760416    0.72341330    1.43141457   -846.10055828     0
>   3  2  3699.94  0.00840648    0.30477409    0.72341330    0.00000000   -846.10727185     0
>   4  1  3711.81  0.01157701    0.59710252    0.48603643    0.20584099   -846.13274537     0
>   4  2  3715.97  0.00520414    0.28445997    0.48603643    0.00000000   -846.13398633     0
>   5  1  3727.27  0.00682724    0.57160831    0.39484373    0.20436376   -846.14740253     0
>   6  1  3738.61  0.00420436    0.29567758    0.32966995    0.18231185   -846.15592624     0
>   7  1  3749.93  0.00262279    0.11998057    0.29350956    0.21212996   -846.16069222     0
>   8  1  3753.54  0.00031998    0.07177547    0.00000000    0.00000000   -846.16079390     0
>
> CPU FOR TRAOPM:     52.65 (2428.2 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399995276
>
> Total energies                      -846.15948242  -846.15350287  -845.96888880
>
> End of internal optimisation at time    3806.53
>
> ENERGY =   -846.1607939039  ENERGY CHANGE =  -4.0876720323    -1.0460663190 (PROJECTED)  GRADIENT =   0.12E+01  STEP =   0.15E+01  CONV = 1
>
> ENTERING WERNER-KNOWLES OPTIMIZATION AT TIME: 3814.59
>
> CONVERGENCE THRESHOLDS:  0.00100000 (GRADIENT)  0.00670110 (STEP)
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 51.1 - 61.1 -0.09017324
>
>   1  0  3836.40  0.86430295    0.55094105    0.00000000    0.00000000   -846.66439308  -0.503599173   0.000000000    0
>
> Largest orbital rotation: 48.1 - 77.1 -0.10596554
>
>   2  0  3836.96  0.62536067    0.28405734    0.00000000    0.00000000   -846.70788748  -0.043494408   0.000000000    0
>
> Largest orbital rotation: 48.1 - 77.1 -0.11599068
>
>   3  0  3837.50  0.27782955    0.13647247    0.00000000    0.00000000   -846.82926266  -0.121375180   0.000000000    0
>
> Largest orbital rotation: 64.1 - 74.1  0.03628238
>
>   4  9  3842.54  0.15148225    0.18039323    0.00000000    0.00000000   -846.84821208  -0.018949411   0.000000000    0
>
> Largest orbital rotation: 64.1 - 74.1  0.06875535
>
>   5  9  3847.58  0.03049568    0.20506933    0.00000000    0.00000000   -846.86203170  -0.013819625   0.000000000    0
>
> Largest orbital rotation: 64.1 - 78.1  0.00728867
>
>   6  9  3852.64  0.03446159    0.04533036    0.00000000    0.00000000   -846.86465978  -0.002628081   0.000000000    0
>
> Largest orbital rotation: 64.1 - 74.1  0.01127079
>
>   7  9  3894.62  0.02595290    0.05673682    0.34673909    3.45988154   -846.87056094  -0.005901155  -0.034442461    0
>
> Largest orbital rotation: 63.1 - 78.1 -0.00502605
>
>   8  9  3899.67  0.01293877    0.03142500    0.00000000    0.00000000   -846.87106810  -0.000507159   0.000000000    0
>
> Largest orbital rotation: 67.1 - 78.1 -0.00622194
>
>   9  9  3941.42  0.01883638    0.02548207    0.28733246    0.08707945   -846.87391098  -0.002842889  -0.023172790    0
>
> Largest orbital rotation: 64.1 -140.1  0.00499030
>
>  10  9  3946.48  0.00513354    0.02511178    0.00000000    0.00000000   -846.87410568  -0.000194693   0.000000000    0
>
> Largest orbital rotation: 66.1 -134.1  0.00375557
>
>  11  9  3989.00  0.01440756    0.01503254    0.24461298    0.07212704   -846.87596514  -0.001859465  -0.016587557    0
>
> Largest orbital rotation: 66.1 -134.1  0.00203711
>
>  12  9  4031.38  0.00945353    0.01106100    0.21188772    0.06439923   -846.87741464  -0.001449497  -0.012330077    0
>
> Largest orbital rotation: 54.1 - 63.1 -0.00393425
>
>  13  9  4073.59  0.01945693    0.01523605    0.18418144    0.11115928   -846.87874467  -0.001330032  -0.009248231    0
>
> Largest orbital rotation: 64.1 -110.1 -0.00376167
>
>  14  9  4078.62  0.00221575    0.01482497    0.00000000    0.00000000   -846.87891613  -0.000171463   0.000000000    0
>
> Largest orbital rotation: 66.1 -134.1  0.02038247
>
>  15  9  4121.17  0.14760403    0.08751291    0.16161255    1.47033852   -846.88365603  -0.004739900  -0.007087265    0
>
> Largest orbital rotation: 64.1 - 78.1 -0.01378972
>
>  16  9  4126.21  0.00869494    0.03836252    0.00000000    0.00000000   -846.89143177  -0.007775737   0.000000000    0
>
> Largest orbital rotation: 54.1 - 67.1 -0.00662011
>
>  17  9  4168.09  0.03627451    0.02773483    0.16027289    0.25304754   -846.89713578  -0.005704009  -0.007061712    0
>
> Largest orbital rotation: 64.1 - 78.1 -0.01077318
>
>  18  9  4173.16  0.00317758    0.02555029    0.00000000    0.00000000   -846.89779303  -0.000657253   0.000000000    0
>
> Largest orbital rotation: 68.1 -134.1 -0.00335059
>
>  19  9  4215.12  0.01061497    0.01056611    0.14406724    0.04455060   -846.90034828  -0.002555247  -0.005697592    0
>
> Largest orbital rotation: 68.1 -134.1 -0.00299076
>
>  20  9  4256.88  0.00714105    0.00852111    0.12776818    0.03640529   -846.90234113  -0.001992850  -0.004464474    1
>
> NO CONVERGENCE IN MAX. MICRO-ITERATIONS.
>
> LAST GRADIENT:   0.135D+00  LAST STEP:   0.449D-01  LAST ENERGY CHANGE:   0.199D-02  ENERGY THESHOLD:   0.000D+00
>
> STATE ENERGIES:    -846.95530933    -846.84937293    -846.78066904
>
> Largest orbital rotation: 63.1 - 74.1 -0.17033253
>
>
> LENGTH OF INTERNAL R-VECTOR    0.12E+00
>
> CPU FOR TRAOPM:     63.24 (2021.8 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399880768
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 48.1 - 65.1  0.01771458
>
>   1  9  4346.21  0.13753882    0.07200326    0.00000000    0.00000000   -846.90398464  -0.743190733   0.000000000    0
>
> Largest orbital rotation: 68.1 -134.1 -0.00332895
>
>   2  9  4387.05  0.00911581    0.01066390    0.11596344    0.03293465   -846.91437554  -0.010390899  -0.003696094    0
>
> Largest orbital rotation: 68.1 -134.1 -0.00282162
>
>   3  9  4428.54  0.00573437    0.00847768    0.10381837    0.02942994   -846.91567556  -0.001300028  -0.002954839    1
>
> Largest orbital rotation: 68.1 -134.1 -0.00502559
>
>   4  9  4470.87  0.01076598    0.01399456    0.09328695    0.02318137   -846.91782002  -0.002144452  -0.001909184    2
>
> Largest orbital rotation: 68.1 - 73.1  0.00876536
>
>   5  9  4513.15  0.01598772    0.02227107    0.07685776    0.01703346   -846.91965865  -0.001838637  -0.000792331    3
>
> Largest orbital rotation: 68.1 - 73.1  0.00324235
>
>   6  9  4555.65  0.00712816    0.00862099    0.04504062    0.01523326   -846.92082486  -0.001166203  -0.000411735    4
>
> Largest orbital rotation: 68.1 - 73.1  0.00338151
>
>   7  9  4598.28  0.00529203    0.00822362    0.03880454    0.00983706   -846.92127932  -0.000454458  -0.000297357    5
>
> Largest orbital rotation: 68.1 - 69.1 -0.00073935
>
>   8  9  4603.31  0.00059707    0.00307962    0.00000000    0.00000000   -846.92129622  -0.000016908   0.000000000    5
>
> Largest orbital rotation: 68.1 - 69.1  0.00053850
>
>   9  9  4608.37  0.00050975    0.00103877    0.00000000    0.00000000   -846.92129722  -0.000000999   0.000000000    5
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.393D-01  LAST STEP:   0.104D-02  LAST ENERGY CHANGE:   0.999D-06  ENERGY THESHOLD:   0.100D-03
>
> STATE ENERGIES:    -846.96839768    -846.87419676    -846.77972444
>
> Largest orbital rotation: 63.1 - 74.1 -0.16830161
>
>
> STEP LENGTH =   0.79E+00
>
> CONVERGENCE PROGRESS
> --------------------
>
> ITERATION                 GRADIENT                       ENERGY                    CHANGE IN ENERGY
>     0                    4.395503077405             -831.475932701811
>     1                    2.382885701195             -842.073121871598              -10.597189169786
>     2                    1.192879554170             -846.160793903874               -4.087672032276    VARIATIONAL
>     3                    0.000000000000             -846.921297223052               -0.760503319178    (PROJECTED)
>
> ** WVFN ****  START OF ITERATION  4 AT TIME  4610.17
>
> Entering internal optimisation at time  5263.85
>
>            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS
>
>   1  1  5270.75  0.06639879    0.00000000    1.00000000    0.00000000   -846.99523556     0
>   1  2  5274.37  0.00249844    0.24704158    1.00000000    0.00000000   -847.00519290     0
> Too many P-space configurations for threshold      0.40
> Actual threshold used:      0.31
>   2  1  5285.79  0.00122412    0.30149138    0.08704769    0.03223541   -847.00605467     0
>   3  1  5297.35  0.00050586    0.00394834    0.06704902    0.02313890   -847.00633596     1
>   4  1  5309.95  0.00050332    0.00348171    0.05942357    0.02012965   -847.00657890     2
>   5  1  5321.93  0.00011680    0.00411671    0.05973739    0.02180488   -847.00659437     3
>   6  1  5333.43  0.00018665    0.00037565    0.05993962    0.01698723   -847.00650015     4
>   7  1  5345.00  0.00021350    0.00934510    0.05253215    0.01474697   -847.00647414     5
>   8  1  5348.62  0.00001311    0.01291343    0.00000000    0.00000000   -847.00647562     5
>
> CPU FOR TRAOPM:     52.72 (2425.1 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399995276
>
> Total energies                      -847.05178290  -846.96122374  -846.83326634
>
> End of internal optimisation at time    5401.39
>
> ENERGY =   -847.0064756178  ENERGY CHANGE =  -0.8456817139    -0.0851783948 (PROJECTED)  GRADIENT =   0.27E+00  STEP =   0.79E+00  CONV = 1
>
> ENTERING WERNER-KNOWLES OPTIMIZATION AT TIME: 5408.38
>
> CONVERGENCE THRESHOLDS:  0.00100000 (GRADIENT)  0.00161895 (STEP)
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 63.1 - 74.1 -0.02328583
>
>   1  9  5434.38  0.14361449    0.10827941    0.00000000    0.00000000   -847.03633540  -0.029859778   0.000000000    0
>
> Largest orbital rotation: 64.1 - 74.1  0.00573612
>
>   2  9  5439.43  0.00736780    0.02819886    0.00000000    0.00000000   -847.04442415  -0.008088752   0.000000000    0
>
> Largest orbital rotation: 66.1 - 73.1 -0.00106376
>
>   3  9  5480.99  0.00487162    0.00580646    0.06701077    0.02833208   -847.04480659  -0.000382439  -0.001311116    1
>
> Largest orbital rotation: 68.1 - 69.1  0.00203030
>
>   4  9  5522.84  0.00666481    0.00638651    0.05701502    0.01523697   -847.04518080  -0.000374213  -0.000767033    2
>
> Largest orbital rotation: 68.1 - 69.1  0.00104007
>
>   5  9  5564.82  0.00382677    0.00378401    0.04791451    0.01516252   -847.04537344  -0.000192635  -0.000649296    3
>
> Largest orbital rotation: 62.1 - 78.1 -0.00019752
>
>   6  9  5606.95  0.00057345    0.00101427    0.04855879    0.01468790   -847.04538583  -0.000012395  -0.000648043    4
>
> Largest orbital rotation: 67.1 - 78.1  0.00013071
>
>   7  9  5648.97  0.00067929    0.00058239    0.04857848    0.01391183   -847.04536563   0.000020202  -0.000641854    5
>
> Largest orbital rotation: 67.1 - 78.1 -0.00136122
>
>   8  9  5691.01  0.00459376    0.00388288    0.05009414    0.01135497   -847.04542620  -0.000060575  -0.000444724    6
>
> Largest orbital rotation: 67.1 - 78.1 -0.00070265
>
>   9  9  5733.06  0.00169373    0.00196103    0.03658916    0.01433607   -847.04548729  -0.000061087  -0.000339703    7
>
> Largest orbital rotation: 68.1 - 73.1  0.00091623
>
>  10  9  5775.07  0.00159027    0.00235064    0.03279446    0.01018787   -847.04558418  -0.000096886  -0.000285963    8
>
> Largest orbital rotation: 66.1 - 73.1 -0.00025598
>
>  11  9  5817.10  0.00049332    0.00082053    0.03192249    0.00962620   -847.04561218  -0.000028004  -0.000286538    9
>
> Largest orbital rotation: 68.1 - 73.1 -0.00073294
>
>  12  9  5859.30  0.00088470    0.00146382    0.03249766    0.00865271   -847.04554917   0.000063014  -0.000256635   10
>
> Largest orbital rotation: 64.1 - 78.1  0.00004597
>
>  13  9  5864.35  0.00003979    0.00016225    0.00000000    0.00000000   -847.04554965  -0.000000481   0.000000000   10
>
> Largest orbital rotation: 68.1 - 73.1 -0.00000357
>
>  14  9  5869.38  0.00000836    0.00002603    0.00000000    0.00000000   -847.04554965  -0.000000003   0.000000000   10
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.325D-01  LAST STEP:   0.260D-04  LAST ENERGY CHANGE:   0.280D-08  ENERGY THESHOLD:   0.153D-04
>
> STATE ENERGIES:    -847.08930824    -847.00179107    -846.85475663
>
> Largest orbital rotation: 68.1 - 69.1  0.04140096
>
>
> LENGTH OF INTERNAL R-VECTOR    0.24E-01
>
> CPU FOR TRAOPM:     63.36 (2017.7 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399880768
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 51.1 - 67.1 -0.00584833
>
>   1  9  5958.56  0.01678169    0.01715559    0.00000000    0.00000000   -847.04537145  -0.038895832   0.000000000    0
>
> Largest orbital rotation: 47.1 - 58.1  0.00095230
>
>   2  9  5999.52  0.00068585    0.00201546    0.02983780    0.00912535   -847.04563040  -0.000258947  -0.000257109    1
>
> Largest orbital rotation: 66.1 - 73.1 -0.00015656
>
>   3  9  6040.34  0.00025228    0.00042747    0.03013701    0.00884172   -847.04564159  -0.000011192  -0.000257642    2
>
> Largest orbital rotation: 68.1 - 73.1 -0.00102385
>
>   4  9  6081.41  0.00109626    0.00211483    0.03031495    0.00831062   -847.04553926   0.000102334  -0.000236454    3
>
> Largest orbital rotation: 66.1 - 78.1  0.00030872
>
>   5  9  6123.35  0.00072017    0.00107575    0.02854589    0.00806739   -847.04554030  -0.000001047  -0.000204300    4
>
> Largest orbital rotation: 68.1 - 73.1  0.00099551
>
>   6  9  6165.25  0.00115528    0.00207500    0.02587410    0.00769812   -847.04560911  -0.000068808  -0.000180497    5
>
> Largest orbital rotation: 68.1 - 73.1  0.00109014
>
>   7  9  6207.21  0.00124484    0.00229608    0.02485298    0.00744241   -847.04568540  -0.000076290  -0.000173694    6
>
> Largest orbital rotation: 64.1 -120.1  0.00003802
>
>   8  9  6212.25  0.00004481    0.00019703    0.00000000    0.00000000   -847.04568646  -0.000001055   0.000000000    6
>
> Largest orbital rotation: 66.1 - 73.1 -0.00000579
>
>   9  9  6217.28  0.00000834    0.00002714    0.00000000    0.00000000   -847.04568646  -0.000000004   0.000000000    6
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.249D-01  LAST STEP:   0.271D-04  LAST ENERGY CHANGE:   0.406D-08  ENERGY THESHOLD:   0.154D-04
>
> STATE ENERGIES:    -847.08948727    -847.00188564    -846.85433420
>
> Largest orbital rotation: 68.1 - 69.1  0.04251866
>
>
> STEP LENGTH =   0.21E+00
>
> CONVERGENCE PROGRESS
> --------------------
>
> ITERATION                 GRADIENT                       ENERGY                    CHANGE IN ENERGY
>     1                    2.382885701195             -842.073121871598
>     2                    1.192879554170             -846.160793903874               -4.087672032276
>     3                    0.272380318131             -847.006475617811               -0.845681713938    VARIATIONAL
>     4                    0.000000000000             -847.045686459242               -0.039210841431    (PROJECTED)
>
> ** WVFN ****  START OF ITERATION  5 AT TIME  6219.09
>
> Entering internal optimisation at time  6880.70
>
>            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS
>
>   1  1  6887.69  0.00164771    0.00000000    1.00000000    0.00000000   -847.04700287     0
>   1  2  6891.32  0.00000444    0.01988352    1.00000000    0.00000000   -847.04701858     0
> Too many P-space configurations for threshold      0.40
> Actual threshold used:      0.30
>   2  1  6902.84  0.00013642    0.01992932    0.02542518    0.00898101   -847.04706333     1
>   3  1  6914.34  0.00006860    0.00101279    0.02610401    0.00870426   -847.04702059     2
>   4  1  6925.86  0.00010549    0.00053895    0.02521545    0.00838538   -847.04697519     3
>   5  1  6937.45  0.00007810    0.00059491    0.02402847    0.00811311   -847.04700935     4
>   6  1  6948.96  0.00013110    0.00122954    0.02327856    0.00797270   -847.04706020     5
>   7  1  6960.39  0.00004329    0.00093114    0.02339434    0.00787441   -847.04705043     6
>   8  1  6963.98  0.00000011    0.00025919    0.00000000    0.00000000   -847.04705044     6
>
> CPU FOR TRAOPM:     51.87 (2464.8 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399995276
>
> Total energies                      -847.09070165  -847.00342539  -846.85521842
>
> End of internal optimisation at time    7015.89
>
> ENERGY =   -847.0470504375  ENERGY CHANGE =  -0.0405748196    -0.0013639782 (PROJECTED)  GRADIENT =   0.16E-01  STEP =   0.21E+00  CONV = 1
>
> ENTERING WERNER-KNOWLES OPTIMIZATION AT TIME: 7022.89
>
> CONVERGENCE THRESHOLDS:  0.00016280 (GRADIENT)  0.00010089 (STEP)
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 63.1 - 74.1 -0.00217902
>
>   1  9  7049.10  0.00821230    0.01079347    0.00000000    0.00000000   -847.04715773  -0.000107290   0.000000000    0
>
> Largest orbital rotation: 68.1 - 73.1  0.00070854
>
>   2  9  7091.18  0.00101304    0.00277178    0.02464354    0.00831803   -847.04723346  -0.000075732  -0.000200986    1
>
> Largest orbital rotation: 68.1 - 73.1 -0.00017311
>
>   3  9  7133.33  0.00023920    0.00075912    0.02492594    0.00835848   -847.04722464   0.000008819  -0.000200310    2
>
> Largest orbital rotation: 68.1 - 73.1 -0.00026485
>
>   4  9  7175.39  0.00035311    0.00072126    0.02486046    0.00823757   -847.04719819   0.000026454  -0.000198340    3
>
> Largest orbital rotation: 54.1 - 58.1  0.00037834
>
>   5  9  7217.70  0.00036851    0.00085063    0.02440301    0.00777508   -847.04717728   0.000020910  -0.000178859    4
>
> Largest orbital rotation: 68.1 - 73.1  0.00052678
>
>   6  9  7260.08  0.00084026    0.00123879    0.02322517    0.00773231   -847.04721478  -0.000037499  -0.000165469    5
>
> Largest orbital rotation: 66.1 - 73.1 -0.00017729
>
>   7  9  7302.63  0.00032863    0.00053213    0.02287773    0.00768816   -847.04722724  -0.000012468  -0.000165958    6
>
> Largest orbital rotation: 68.1 - 73.1 -0.00096141
>
>   8  9  7345.28  0.00102427    0.00229598    0.02302859    0.00700745   -847.04712687   0.000100377  -0.000148808    7
>
> Largest orbital rotation: 54.1 - 58.1  0.00092742
>
>   9  9  7388.15  0.00090069    0.00195372    0.02186678    0.00684254   -847.04710601   0.000020854  -0.000128837    8
>
> Largest orbital rotation: 68.1 - 73.1  0.00109578
>
>  10  9  7431.11  0.00176781    0.00289074    0.01978408    0.00625948   -847.04715132  -0.000045311  -0.000108542    9
>
> Largest orbital rotation: 68.1 - 73.1  0.00165109
>
>  11  9  7474.17  0.00185962    0.00363669    0.01762492    0.00549166   -847.04721850  -0.000067176  -0.000085215   10
>
> Largest orbital rotation: 54.1 - 58.1  0.00042056
>
>  12  9  7479.21  0.00009070    0.00078857    0.00000000    0.00000000   -847.04722070  -0.000002202   0.000000000   10
>
> Largest orbital rotation: 47.1 - 58.1  0.00002848
>
>  13  9  7484.22  0.00001810    0.00006862    0.00000000    0.00000000   -847.04722071  -0.000000014   0.000000000   10
>
> Largest orbital rotation: 54.1 - 58.1  0.00000977
>
>  14  9  7489.24  0.00000361    0.00002508    0.00000000    0.00000000   -847.04722072   0.000000000   0.000000000   10
>
> Largest orbital rotation: 54.1 - 58.1 -0.00000228
>
>  15  9  7494.26  0.00000119    0.00000772    0.00000000    0.00000000   -847.04722072   0.000000000   0.000000000   10
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.176D-01  LAST STEP:   0.772D-05  LAST ENERGY CHANGE:   0.193D-10  ENERGY THESHOLD:   0.290D-09
>
> STATE ENERGIES:    -847.09078771    -847.00365372    -846.85350508
>
> Largest orbital rotation: 66.1 - 73.1 -0.00450637
>
>
> LENGTH OF INTERNAL R-VECTOR    0.64E-02
>
> CPU FOR TRAOPM:     71.36 (1791.7 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399880768
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 54.1 - 62.1 -0.00176448
>
>   1  9  7592.11  0.00147916    0.00510753    0.00000000    0.00000000   -847.04721751  -0.000167071   0.000000000    0
>
> Largest orbital rotation: 54.1 - 58.1 -0.00136607
>
>   2  9  7633.60  0.00078213    0.00239800    0.01594052    0.00531180   -847.04725381  -0.000036298  -0.000079474    1
>
> Largest orbital rotation: 54.1 - 58.1 -0.00068247
>
>   3  9  7674.76  0.00039845    0.00119703    0.01576107    0.00507080   -847.04727327  -0.000019462  -0.000077828    2
>
> Largest orbital rotation: 54.1 - 58.1 -0.00059142
>
>   4  9  7715.78  0.00037803    0.00105427    0.01569211    0.00506806   -847.04729376  -0.000020495  -0.000077842    3
>
> Largest orbital rotation: 68.1 - 73.1 -0.00011163
>
>   5  9  7757.45  0.00011253    0.00029653    0.01574036    0.00505575   -847.04728395   0.000009810  -0.000077474    4
>
> Largest orbital rotation: 68.1 - 78.1 -0.00015424
>
>   6  9  7799.79  0.00024452    0.00051514    0.01568561    0.00500220   -847.04726709   0.000016865  -0.000076326    5
>
> Largest orbital rotation: 54.1 - 58.1 -0.00040319
>
>   7  9  7842.28  0.00048504    0.00093597    0.01526732    0.00471480   -847.04726814  -0.000001047  -0.000067631    6
>
> Largest orbital rotation: 47.1 - 58.1  0.00005560
>
>   8  9  7847.27  0.00002111    0.00013033    0.00000000    0.00000000   -847.04726828  -0.000000144   0.000000000    6
>
> Largest orbital rotation: 47.1 - 58.1  0.00001448
>
>   9  9  7852.30  0.00000421    0.00002511    0.00000000    0.00000000   -847.04726828  -0.000000001   0.000000000    6
>
> Largest orbital rotation: 47.1 - 58.1  0.00000308
>
>  10  9  7857.30  0.00000098    0.00000558    0.00000000    0.00000000   -847.04726828   0.000000000   0.000000000    6
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.153D-01  LAST STEP:   0.558D-05  LAST ENERGY CHANGE:   0.202D-10  ENERGY THESHOLD:   0.475D-09
>
> STATE ENERGIES:    -847.09065439    -847.00388217    -846.85346523
>
> Largest orbital rotation: 66.1 - 73.1 -0.00533890
>
>
> STEP LENGTH =   0.20E-01
>
> CONVERGENCE PROGRESS
> --------------------
>
> ITERATION                 GRADIENT                       ENERGY                    CHANGE IN ENERGY
>     2                    1.192879554170             -846.160793903874
>     3                    0.272380318131             -847.006475617811               -0.845681713938
>     4                    0.016279503968             -847.047050437457               -0.040574819646    VARIATIONAL
>     5                    0.000000000000             -847.047268280580               -0.000217843122    (PROJECTED)
>
> ** WVFN ****  START OF ITERATION  6 AT TIME  7859.11
>
> Entering internal optimisation at time  8556.88
>
>            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS
>
>   1  1  8563.81  0.00001412    0.00000000    1.00000000    0.00000000   -847.04726882     0
>   1  2  8567.40  0.00000007    0.00042074    1.00000000    0.00000000   -847.04726882     0
> Too many P-space configurations for threshold      0.40
> Actual threshold used:      0.30
>   2  1  8578.67  0.00005079    0.00042107    0.01475631    0.00490557   -847.04729233     1
>   2  2  8582.25  0.00000012    0.00064825    0.01475631    0.00000000   -847.04729234     1
>   3  1  8593.49  0.00005525    0.00064967    0.01470062    0.00482284   -847.04730751     2
>   3  2  8597.09  0.00000011    0.00046477    0.01470062    0.00000000   -847.04730752     2
>   4  1  8608.41  0.00002103    0.00046590    0.01468162    0.00480496   -847.04730780     3
>   4  2  8612.05  0.00000004    0.00010804    0.01468162    0.00000000   -847.04730780     3
>   5  1  8623.19  0.00004469    0.00010843    0.01468341    0.00482600   -847.04732932     1
>   5  2  8626.78  0.00000010    0.00058322    0.01468341    0.00000000   -847.04732933     1
>   6  1  8638.01  0.00005486    0.00058419    0.01479069    0.00479787   -847.04729270     2
>   6  2  8641.58  0.00000014    0.00078873    0.01479069    0.00000000   -847.04729271     2
>   7  1  8652.75  0.00006573    0.00079000    0.01459697    0.00479973   -847.04728567     3
>   7  2  8656.35  0.00000012    0.00039080    0.01459697    0.00000000   -847.04728568     3
>   8  1  8659.93  0.00000000    0.00039200    0.00000000    0.00000000   -847.04728568     3
>
> CPU FOR TRAOPM:     58.38 (2189.9 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399995276
>
> Total energies                      -847.09065314  -847.00393947  -846.85350462
>
> End of internal optimisation at time    8718.35
>
> ENERGY =   -847.0472856840  ENERGY CHANGE =  -0.0002352466    -0.0000174035 (PROJECTED)  GRADIENT =   0.45E-03  STEP =   0.20E-01  CONV = 1
>
> ENTERING WERNER-KNOWLES OPTIMIZATION AT TIME: 8725.38
>
> CONVERGENCE THRESHOLDS:  0.00000020 (GRADIENT)  0.00010000 (STEP)
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 66.1 - 73.1 -0.00017587
>
>   1  9  8751.39  0.00031871    0.00040169    0.00000000    0.00000000   -847.04728577  -0.000000090   0.000000000    0
>
> Largest orbital rotation: 54.1 - 58.1 -0.00046267
>
>   2  9  8793.18  0.00030475    0.00087486    0.01457152    0.00476580   -847.04730850  -0.000022729  -0.000067961    1
>
> Largest orbital rotation: 54.1 - 58.1 -0.00017746
>
>   3  9  8835.33  0.00017968    0.00045211    0.01462995    0.00478475   -847.04731442  -0.000005914  -0.000068008    2
>
> Largest orbital rotation: 54.1 - 58.1  0.00227471
>
>   4  9  8877.53  0.00167771    0.00461080    0.01468742    0.00441748   -847.04712310   0.000191318  -0.000060163    3
>
> Largest orbital rotation: 66.1 - 78.1  0.00055791
>
>   5  9  8920.09  0.00073758    0.00185986    0.01441031    0.00538523   -847.04718850  -0.000065399  -0.000059889    4
>
> Largest orbital rotation: 54.1 - 58.1  0.00029059
>
>   6  9  8962.62  0.00018305    0.00055341    0.01418364    0.00431368   -847.04718946  -0.000000960  -0.000057157    5
>
> Largest orbital rotation: 54.1 - 58.1  0.00046558
>
>   7  9  9005.25  0.00037818    0.00087952    0.01442778    0.00431943   -847.04716909   0.000020367  -0.000056742    6
>
> Largest orbital rotation: 54.1 - 58.1 -0.00064219
>
>   8  9  9047.74  0.00052110    0.00138096    0.01470300    0.00426727   -847.04720745  -0.000038361  -0.000055212    7
>
> Largest orbital rotation: 54.1 - 58.1 -0.00040380
>
>   9  9  9090.36  0.00051908    0.00126575    0.01431256    0.00421353   -847.04724038  -0.000032931  -0.000052113    8
>
> Largest orbital rotation: 54.1 - 58.1 -0.00069499
>
>  10  9  9133.05  0.00049576    0.00140157    0.01486406    0.00497194   -847.04726711  -0.000026729  -0.000071683    1
>
> Largest orbital rotation: 54.1 - 58.1 -0.00064058
>
>  11  9  9175.65  0.00045336    0.00123730    0.01460386    0.00482463   -847.04728955  -0.000022435  -0.000068707    2
>
> Largest orbital rotation: 54.1 - 58.1 -0.00013340
>
>  12  9  9180.66  0.00002705    0.00027911    0.00000000    0.00000000   -847.04728975  -0.000000207   0.000000000    2
>
> Largest orbital rotation: 54.1 - 58.1 -0.00001066
>
>  13  9  9185.66  0.00000595    0.00003422    0.00000000    0.00000000   -847.04728976  -0.000000002   0.000000000    2
>
> Largest orbital rotation: 54.1 - 58.1  0.00000308
>
>  14  9  9190.66  0.00000170    0.00001112    0.00000000    0.00000000   -847.04728976   0.000000000   0.000000000    2
>
> Largest orbital rotation: 54.1 - 58.1 -0.00000135
>
>  15  9  9195.69  0.00000061    0.00000416    0.00000000    0.00000000   -847.04728976   0.000000000   0.000000000    2
>
> Largest orbital rotation: 54.1 - 58.1  0.00000065
>
>  16  9  9200.71  0.00000024    0.00000187    0.00000000    0.00000000   -847.04728976   0.000000000   0.000000000    2
>
> Largest orbital rotation: 54.1 - 58.1 -0.00000026
>
>  17  9  9205.71  0.00000010    0.00000072    0.00000000    0.00000000   -847.04728976   0.000000000   0.000000000    2
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.146D-01  LAST STEP:   0.724D-06  LAST ENERGY CHANGE:   0.114D-12  ENERGY THESHOLD:   0.100D-10
>
> STATE ENERGIES:    -847.09067435    -847.00390516    -846.85354399
>
> Largest orbital rotation: 68.1 - 73.1  0.00044866
>
>
> LENGTH OF INTERNAL R-VECTOR    0.44E-03
>
> CPU FOR TRAOPM:     61.24 (2087.8 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399880768
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 54.1 - 58.1 -0.00023834
>
>   1  9  9293.09  0.00009661    0.00041760    0.00000000    0.00000000   -847.04728974  -0.000004054   0.000000000    0
>
> Largest orbital rotation: 54.1 - 58.1 -0.00052939
>
>   2  9  9333.48  0.00043923    0.00112260    0.01466362    0.00483660   -847.04731325  -0.000023514  -0.000069306    1
>
> Largest orbital rotation: 68.1 - 73.1 -0.00020020
>
>   3  9  9374.80  0.00017676    0.00052301    0.01483801    0.00481733   -847.04729667   0.000016577  -0.000068715    2
>
> Largest orbital rotation: 54.1 - 58.1  0.00043701
>
>   4  9  9416.17  0.00036190    0.00093684    0.01481511    0.00478424   -847.04727342   0.000023253  -0.000068266    3
>
> Largest orbital rotation: 66.1 - 74.1 -0.00010858
>
>   5  9  9458.54  0.00016142    0.00043504    0.01456961    0.00464022   -847.04727241   0.000001013  -0.000064469    4
>
> Largest orbital rotation: 54.1 - 58.1 -0.00041964
>
>   6  9  9501.19  0.00032331    0.00082957    0.01427938    0.00465678   -847.04729239  -0.000019981  -0.000063971    5
>
> Largest orbital rotation: 66.1 - 78.1 -0.00006541
>
>   7  9  9543.78  0.00010331    0.00026623    0.01430979    0.00461649   -847.04728771   0.000004676  -0.000063849    6
>
> Largest orbital rotation: 46.1 - 58.1  0.00001788
>
>   8  9  9548.79  0.00000633    0.00005389    0.00000000    0.00000000   -847.04728773  -0.000000013   0.000000000    6
>
> Largest orbital rotation: 33.1 - 58.1  0.00000132
>
>   9  9  9553.80  0.00000110    0.00000548    0.00000000    0.00000000   -847.04728773   0.000000000   0.000000000    6
>
> Largest orbital rotation: 49.1 - 58.1 -0.00000032
>
>  10  9  9558.81  0.00000025    0.00000138    0.00000000    0.00000000   -847.04728773   0.000000000   0.000000000    6
>
> Largest orbital rotation: 30.1 - 58.1  0.00000008
>
>  11  9  9563.81  0.00000007    0.00000036    0.00000000    0.00000000   -847.04728773   0.000000000   0.000000000    6
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.143D-01  LAST STEP:   0.364D-06  LAST ENERGY CHANGE:   0.114D-12  ENERGY THESHOLD:   0.100D-10
>
> STATE ENERGIES:    -847.09062978    -847.00394568    -846.85349369
>
> Largest orbital rotation: 68.1 - 73.1  0.00063414
>
>
> STEP LENGTH =   0.14E-02
>
> CONVERGENCE PROGRESS
> --------------------
>
> ITERATION                 GRADIENT                       ENERGY                    CHANGE IN ENERGY
>     3                    0.272380318131             -847.006475617811
>     4                    0.016279503968             -847.047050437457               -0.040574819646
>     5                    0.000447222549             -847.047285684047               -0.000235246590    VARIATIONAL
>     6                    0.000000000000             -847.047287726761               -0.000002042714    (PROJECTED)
>
> ** WVFN ****  START OF ITERATION  7 AT TIME  9565.60
>
> Entering internal optimisation at time 10236.49
>
>            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS
>
>   1  1 10243.39  0.00000007    0.00000000    1.00000000    0.00000000   -847.04728773     0
> Too many P-space configurations for threshold      0.40
> Actual threshold used:      0.30
>   2  1 10255.03  0.00004311    0.00000353    0.01433042    0.00467637   -847.04730938     1
>   2  2 10258.65  0.00000009    0.00057402    0.01433042    0.00000000   -847.04730939     1
>   3  1 10270.30  0.00005094    0.00057497    0.01433958    0.00470539   -847.04732094     2
>   3  2 10273.93  0.00000009    0.00037393    0.01433958    0.00000000   -847.04732094     2
>   4  1 10286.93  0.00003262    0.00037480    0.01436926    0.00466045   -847.04730014     3
>   4  2 10290.56  0.00000007    0.00046441    0.01436926    0.00000000   -847.04730014     3
>   5  1 10302.18  0.00004032    0.00046511    0.01427522    0.00458569   -847.04731420     4
>   5  2 10305.82  0.00000008    0.00047096    0.01427522    0.00000000   -847.04731421     4
>   6  1 10319.33  0.00010292    0.00047208    0.01396977    0.00453450   -847.04734739     5
>   6  2 10322.97  0.00000019    0.00120127    0.01396977    0.00000000   -847.04734743     5
>   7  1 10335.21  0.00006283    0.00120336    0.01384295    0.00459972   -847.04735553     6
>   7  2 10338.85  0.00000010    0.00037002    0.01384295    0.00000000   -847.04735554     6
>   8  1 10342.50  0.00000000    0.00037125    0.00000000    0.00000000   -847.04735554     6
>
> CPU FOR TRAOPM:     52.35 (2442.3 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399995276
>
> Total energies                      -847.09063940  -847.00406353  -846.85351825
>
> End of internal optimisation at time   10395.48
>
> ENERGY =   -847.0473555429  ENERGY CHANGE =  -0.0000698589    -0.0000678162 (PROJECTED)  GRADIENT =   0.14E-02  STEP =   0.14E-02  CONV = 1
>
> ENTERING WERNER-KNOWLES OPTIMIZATION AT TIME:10403.22
>
> CONVERGENCE THRESHOLDS:  0.00000206 (GRADIENT)  0.00010000 (STEP)
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 66.1 - 73.1 -0.00051582
>
>   1  9 10429.50  0.00106772    0.00129826    0.00000000    0.00000000   -847.04735659  -0.000001046   0.000000000    0
>
> Largest orbital rotation: 54.1 - 58.1 -0.00051413
>
>   2  9 10471.49  0.00032653    0.00093692    0.01426123    0.00468328   -847.04737791  -0.000021323  -0.000065526    1
>
> Largest orbital rotation: 54.1 - 58.1  0.00163684
>
>   3  9 10514.02  0.00120553    0.00331859    0.01450507    0.00445818   -847.04723275   0.000145162  -0.000059562    2
>
> Largest orbital rotation: 54.1 - 58.1  0.00095095
>
>   4  9 10556.59  0.00098316    0.00259025    0.01383359    0.00510661   -847.04722910   0.000003651  -0.000057864    3
>
> Largest orbital rotation: 68.1 - 73.1  0.00044780
>
>   5  9 10599.17  0.00041338    0.00108159    0.01335257    0.00442469   -847.04726564  -0.000036541  -0.000055843    4
>
> Largest orbital rotation: 68.1 - 73.1 -0.00011995
>
>   6  9 10641.88  0.00015453    0.00042430    0.01348961    0.00433543   -847.04725762   0.000008024  -0.000055595    5
>
> Largest orbital rotation: 54.1 - 58.1  0.00011657
>
>   7  9 10684.85  0.00013381    0.00036515    0.01347905    0.00426792   -847.04724910   0.000008513  -0.000055335    6
>
> Largest orbital rotation: 68.1 - 78.1 -0.00040100
>
>   8  9 10727.84  0.00047904    0.00133686    0.01333584    0.00401037   -847.04720999   0.000039116  -0.000049667    7
>
> Largest orbital rotation: 54.1 - 58.1 -0.00106395
>
>   9  9 10770.79  0.00115890    0.00316657    0.01248122    0.00372341   -847.04718760   0.000022383  -0.000039090    8
>
> Largest orbital rotation: 54.1 - 58.1 -0.00153103
>
>  10  9 10813.88  0.00136804    0.00345658    0.01101124    0.00371017   -847.04721174  -0.000024136  -0.000033567    9
>
> Largest orbital rotation: 54.1 - 58.1 -0.00117627
>
>  11  9 10857.28  0.00078312    0.00214153    0.01032428    0.00342760   -847.04723274  -0.000021005  -0.000032572   10
>
> Largest orbital rotation: 47.1 - 58.1  0.00020710
>
>  12  9 10862.32  0.00005203    0.00047647    0.00000000    0.00000000   -847.04723318  -0.000000431   0.000000000   10
>
> Largest orbital rotation: 54.1 - 58.1 -0.00003827
>
>  13  9 10867.33  0.00001273    0.00007680    0.00000000    0.00000000   -847.04723318  -0.000000005   0.000000000   10
>
> Largest orbital rotation: 47.1 - 58.1  0.00001127
>
>  14  9 10872.36  0.00000235    0.00002058    0.00000000    0.00000000   -847.04723318   0.000000000   0.000000000   10
>
> Largest orbital rotation: 54.1 - 58.1 -0.00000216
>
>  15  9 10877.37  0.00000071    0.00000468    0.00000000    0.00000000   -847.04723318   0.000000000   0.000000000   10
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.103D-01  LAST STEP:   0.468D-05  LAST ENERGY CHANGE:   0.944D-11  ENERGY THESHOLD:   0.150D-09
>
> STATE ENERGIES:    -847.09056904    -847.00389732    -846.85365003
>
> Largest orbital rotation: 68.1 - 73.1  0.00357830
>
>
> LENGTH OF INTERNAL R-VECTOR    0.40E-02
>
> CPU FOR TRAOPM:     65.49 (1952.2 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399880768
>
>            TIME  ORB. GRAD.   ORB. CHANGE    CI GRADIENT    CI CHANGE        ENERGY          DE          DE(CI)     DIIS
>
>
> Largest orbital rotation: 54.1 - 58.1  0.00224862
>
>   1  9 10969.15  0.00071019    0.00367430    0.00000000    0.00000000   -847.04723205   0.000123493   0.000000000    0
>
> Largest orbital rotation: 47.1 - 58.1 -0.00025870
>
>   2  9 11009.91  0.00032232    0.00089554    0.01035106    0.00341483   -847.04724683  -0.000014785  -0.000034397    1
>
> Largest orbital rotation: 47.1 - 58.1 -0.00018522
>
>   3  9 11050.59  0.00010037    0.00037493    0.01055738    0.00339046   -847.04724383   0.000003003  -0.000034220    2
>
> Largest orbital rotation: 54.1 - 58.1  0.00053100
>
>   4  9 11091.26  0.00062097    0.00161661    0.01056963    0.00329833   -847.04718941   0.000054418  -0.000032787    3
>
> Largest orbital rotation: 66.1 - 78.1  0.00040726
>
>   5  9 11133.28  0.00044008    0.00142034    0.00995999    0.00331960   -847.04717939   0.000010025  -0.000029706    4
>
> Largest orbital rotation: 68.1 - 73.1  0.00012904
>
>   6  9 11175.94  0.00028101    0.00048857    0.00966931    0.00316811   -847.04719168  -0.000012287  -0.000028942    5
>
> Largest orbital rotation: 54.1 - 58.1  0.00009952
>
>   7  9 11218.75  0.00015619    0.00035891    0.00975045    0.00307374   -847.04718183   0.000009847  -0.000028611    6
>
> Largest orbital rotation: 54.1 - 58.1  0.00004289
>
>   8  9 11223.74  0.00001054    0.00008852    0.00000000    0.00000000   -847.04718185  -0.000000016   0.000000000    6
>
> Largest orbital rotation: 29.1 - 58.1 -0.00000282
>
>   9  9 11228.74  0.00000252    0.00001046    0.00000000    0.00000000   -847.04718185   0.000000000   0.000000000    6
>
> Largest orbital rotation: 30.1 - 58.1 -0.00000079
>
>  10  9 11233.77  0.00000064    0.00000434    0.00000000    0.00000000   -847.04718185   0.000000000   0.000000000    6
>
> CONVERGENCE OF MICRO-ITERATIONS REACHED.
>
> LAST GRADIENT:   0.975D-02  LAST STEP:   0.434D-05  LAST ENERGY CHANGE:   0.659D-11  ENERGY THESHOLD:   0.302D-09
>
> STATE ENERGIES:    -847.09052283    -847.00384086    -846.85366430
>
> Largest orbital rotation: 68.1 - 73.1  0.00336607
>
>
> STEP LENGTH =   0.10E-01
>
> CONVERGENCE PROGRESS
> --------------------
>
> ITERATION                 GRADIENT                       ENERGY                    CHANGE IN ENERGY
>     4                    0.016279503968             -847.047050437457
>     5                    0.000447222549             -847.047285684047               -0.000235246590
>     6                    0.001433969509             -847.047355542938               -0.000069858891    VARIATIONAL
>     7                    0.000000000000             -847.047181845910                0.000173697029    (PROJECTED)
>
> ** WVFN ****  START OF ITERATION  8 AT TIME 11235.56
>
> Entering internal optimisation at time 11917.47
>
>            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS
>
>   1  1 11924.39  0.00000125    0.00000000    1.00000000    0.00000000   -847.04718185     0
>   1  2 11928.02  0.00000001    0.00008407    1.00000000    0.00000000   -847.04718185     0
> Too many P-space configurations for threshold      0.40
> Actual threshold used:      0.30
>   2  1 11939.82  0.00002479    0.00008410    0.00964095    0.00313970   -847.04719316     1
>   2  2 11943.44  0.00000003    0.00028454    0.00964095    0.00000000   -847.04719316     1
>   3  1 11955.40  0.00002352    0.00028487    0.00977028    0.00314328   -847.04719341     2
>   3  2 11959.03  0.00000003    0.00010215    0.00977028    0.00000000   -847.04719341     2
>   4  1 11971.67  0.00003742    0.00010240    0.00976394    0.00306683   -847.04717269     3
>   4  2 11975.26  0.00000006    0.00044069    0.00976394    0.00000000   -847.04717270     3
>   5  1 11987.53  0.00003685    0.00044140    0.00941874    0.00309551   -847.04718563     1
>   5  2 11991.17  0.00000004    0.00030024    0.00941874    0.00000000   -847.04718564     1
>   6  1 12002.58  0.00002434    0.00030060    0.00943954    0.00305328   -847.04718756     2
>   6  2 12006.18  0.00000003    0.00011553    0.00943954    0.00000000   -847.04718756     2
>   7  1 12020.56  0.00002074    0.00011582    0.00944787    0.00301319   -847.04717618     3
>   7  2 12024.21  0.00000003    0.00028716    0.00944787    0.00000000   -847.04717618     3
>   8  1 12027.84  0.00000000    0.00028753    0.00000000    0.00000000   -847.04717618     3
>
> CPU FOR TRAOPM:     53.93 (2370.6 MFLOPS)  NOP_CORE= 136 NOP_FILE=   0 MINWK=  9947759  NWUSED=342061934  NWL=399995276
>
> Total energies                      -847.09053527  -847.00383988  -846.85366594
>
> End of internal optimisation at time   12082.48
>
> ENERGY =   -847.0471761829  ENERGY CHANGE =   0.0001793601     0.0000056630 (PROJECTED)  GRADIENT =   0.11E-03  STEP =   0.10E-01  CONV = 1
>
> *** NO CONVERGENCE ***
>


-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de



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