[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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