Subject: Problem with TD-DFT convergence

From: "Noel O'Boyle" <noel.oboyle2^at^mail.dcu.ie>
Date: Wed, 17 Sep 2003 10:11:38 +0100

Dear CCLers,

This is a Gaussan TD-DFT question...

I am trying to find the 25 lowest energy singlet excitations of a Ru polypyridyl
complex. The structure has been optimised with opt=tight and int=ultrafine
at the b3lyp/lanl2dz level.

Although I was able to find the 5 lowest energy excitations, I have been
unable to find the 25 lowest ones.

The procedure was running for a week and a half before I stopped it, and
I have no idea whether it is converged to a solution or not. Does anybody
know what I can do to calculate these other excitations, or what the problem
might be?

Rather than attach the log file (which is quite big), a search through the
file for all lines containing either the word 'iteration' or 'converged'
gives the following:

(Note that it initially reads the 5 converged values from the checkpoint
file, but these are 'lost' over the course of the iterations.)

I hope someone can help - any comments are appreciated,
Thanks,
Noel O'Boyle

 Iteration     1 Dimension    40 NMult    40
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension    90 NMult    90
 Root      1 has converged.
 Root      2 has converged.
 Root      3 has converged.
 Root      4 has converged.
 Root      5 has converged.
 Root      6 not converged, maximum delta is    0.007404730926991
 Root      7 not converged, maximum delta is    0.008862238982638
 Root      8 not converged, maximum delta is    0.001315772511908
 Root      9 not converged, maximum delta is    0.005655129788134
 Root     10 not converged, maximum delta is    0.014705549327562
 Root     11 not converged, maximum delta is    0.456816622625382
 Root     12 not converged, maximum delta is    0.636760077402860
 Root     13 not converged, maximum delta is    0.093106988944881
 Root     14 not converged, maximum delta is    0.335732118501267
 Root     15 not converged, maximum delta is    0.386136511103660
 Root     16 not converged, maximum delta is    0.386226800709465
 Root     17 not converged, maximum delta is    0.242509992468454
 Root     18 not converged, maximum delta is    0.138078107351396
 Root     19 not converged, maximum delta is    0.251579277869682
 Root     20 not converged, maximum delta is    0.239996792984087
 Root     21 not converged, maximum delta is    0.332451371567408
 Root     22 not converged, maximum delta is    0.337274071447587
 Root     23 not converged, maximum delta is    0.326072596902637
 Root     24 not converged, maximum delta is    0.278960047488199
 Root     25 not converged, maximum delta is    0.214223630505890
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   130 NMult   130
 Root      1 has converged.
 Root      2 has converged.
 Root      3 has converged.
 Root      4 has converged.
 Root      5 not converged, maximum delta is    0.002158767019168
 Root      6 not converged, maximum delta is    0.017181947567395
 Root      7 not converged, maximum delta is    0.014341128744181
 Root      8 not converged, maximum delta is    0.001647397607816
 Root      9 not converged, maximum delta is    0.001619157343413
 Root     10 not converged, maximum delta is    0.009697980621986
 Root     11 not converged, maximum delta is    0.081738184777113
 Root     12 not converged, maximum delta is    0.132374439166443
 Root     13 not converged, maximum delta is    0.332192394033528
 Root     14 not converged, maximum delta is    0.417416468609908
 Root     15 not converged, maximum delta is    0.053618107079752
 Root     16 not converged, maximum delta is    0.215872230002141
 Root     17 not converged, maximum delta is    0.146306290974896
 Root     18 not converged, maximum delta is    0.244610986847678
 Root     19 not converged, maximum delta is    0.321666353225352
 Root     20 not converged, maximum delta is    0.314370717122375
 Root     21 not converged, maximum delta is    0.105751688021024
 Root     22 not converged, maximum delta is    0.096207911903002
 Root     23 not converged, maximum delta is    0.233457007292169
 Root     24 not converged, maximum delta is    0.096038870017231
 Root     25 not converged, maximum delta is    0.394570089131416
 Excitation Energies [eV] at current iteration:
 Iteration     4 Dimension   172 NMult   172
 Root      2 not converged, maximum delta is    0.290903979490721
 Root      3 not converged, maximum delta is    0.576341599575198
 Root      4 not converged, maximum delta is    0.308482227791113
 Root      5 not converged, maximum delta is    0.575238378436560
 Root      6 not converged, maximum delta is    0.447174235162662
 Root      7 not converged, maximum delta is    0.336602626914336
 Root      8 not converged, maximum delta is    0.265224583707960
 Root      9 not converged, maximum delta is    0.342352656348814
 Root     10 not converged, maximum delta is    0.239547842131490
 Root     11 not converged, maximum delta is    0.586932158353003
 Root     12 not converged, maximum delta is    0.459628597103568
 Root     13 not converged, maximum delta is    0.556042091094838
 Root     14 not converged, maximum delta is    0.204519085955933
 Root     15 not converged, maximum delta is    0.365348179604350
 Root     16 not converged, maximum delta is    0.556637148934694
 Root     17 not converged, maximum delta is    0.532481800020476
 Root     18 not converged, maximum delta is    0.530539631766062
 Root     19 not converged, maximum delta is    0.366730247992840
 Root     20 not converged, maximum delta is    0.344415395376246
 Root     21 not converged, maximum delta is    0.378143327609117
 Root     22 not converged, maximum delta is    0.342108559885387
 Root     23 not converged, maximum delta is    0.362192552660216
 Root     24 not converged, maximum delta is    0.157268459363396
 Root     25 not converged, maximum delta is    0.259931803599812
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult   272
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult   322
 Root      2 not converged, maximum delta is    0.587118276026880
 Root      3 not converged, maximum delta is    0.308977929793348
 Root      4 not converged, maximum delta is    0.569376799096250
 Root      5 not converged, maximum delta is    0.437625270516922
 Root      6 not converged, maximum delta is    0.335489144488478
 Root      7 not converged, maximum delta is    0.265530004589138
 Root      8 not converged, maximum delta is    0.346163792165183
 Root      9 not converged, maximum delta is    0.215839471882740
 Root     10 not converged, maximum delta is    0.593305710271232
 Root     11 not converged, maximum delta is    0.460135235335970
 Root     12 not converged, maximum delta is    0.550379110043221
 Root     13 not converged, maximum delta is    0.193959997096984
 Root     14 not converged, maximum delta is    0.560065027592586
 Root     15 not converged, maximum delta is    0.566092706764073
 Root     16 not converged, maximum delta is    0.479744762565912
 Root     17 not converged, maximum delta is    0.522023209056983
 Root     18 not converged, maximum delta is    0.298365239773616
 Root     19 not converged, maximum delta is    0.274649703656626
 Root     20 not converged, maximum delta is    0.353980246233410
 Root     21 not converged, maximum delta is    0.391878186623623
 Root     22 not converged, maximum delta is    0.355611135353684
 Root     23 not converged, maximum delta is    0.176364589035954
 Root     24 not converged, maximum delta is    0.151360502978312
 Root     25 not converged, maximum delta is    0.347983624138517
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult   372
 Root      1 not converged, maximum delta is    0.345189238391117
 Root      2 not converged, maximum delta is    0.001192116737011
 Root      3 not converged, maximum delta is    0.005253173913077
 Root      4 not converged, maximum delta is    0.012168930591592
 Root      5 not converged, maximum delta is    0.002400831182232
 Root      6 not converged, maximum delta is    0.106399874776660
 Root      7 not converged, maximum delta is    0.024358472026430
 Root      8 not converged, maximum delta is    0.301271978405603
 Root      9 not converged, maximum delta is    0.025684438807635
 Root     10 not converged, maximum delta is    0.025086539567935
 Root     11 not converged, maximum delta is    0.011848707262560
 Root     12 not converged, maximum delta is    0.003673761535937
 Root     13 not converged, maximum delta is    0.008230809017020
 Root     14 not converged, maximum delta is    0.020262757670748
 Root     15 not converged, maximum delta is    0.029178519147024
 Root     16 not converged, maximum delta is    0.231476435545580
 Root     17 not converged, maximum delta is    0.088486363471744
 Root     18 not converged, maximum delta is    0.416160385684284
 Root     19 not converged, maximum delta is    0.312713938164234
 Root     20 not converged, maximum delta is    0.182329588940812
 Root     21 not converged, maximum delta is    0.201277872377635
 Root     22 not converged, maximum delta is    0.064733146130738
 Root     23 not converged, maximum delta is    0.050225848914440
 Root     24 not converged, maximum delta is    0.097916853798891
 Root     25 not converged, maximum delta is    0.141161306332803
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult   472
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult   522
 Root      3 not converged, maximum delta is    0.588552250615731
 Root      4 not converged, maximum delta is    0.567318119392896
 Root      5 not converged, maximum delta is    0.522092443499910
 Root      6 not converged, maximum delta is    0.525299388357712
 Root      7 not converged, maximum delta is    0.411398121841434
 Root      8 not converged, maximum delta is    0.377518928656678
 Root      9 not converged, maximum delta is    0.437856291511860
 Root     10 not converged, maximum delta is    0.552128206220513
 Root     11 not converged, maximum delta is    0.539201161800403
 Root     12 not converged, maximum delta is    0.590552391159834
 Root     13 not converged, maximum delta is    0.540989037498566
 Root     14 not converged, maximum delta is    0.179824128533078
 Root     15 not converged, maximum delta is    0.621476345474806
 Root     16 not converged, maximum delta is    0.526982914277785
 Root     17 not converged, maximum delta is    0.602404662132160
 Root     18 not converged, maximum delta is    0.436836289835759
 Root     19 not converged, maximum delta is    0.481712167168911
 Root     20 not converged, maximum delta is    0.326744952805407
 Root     21 not converged, maximum delta is    0.272122574410498
 Root     22 not converged, maximum delta is    0.242517077189514
 Root     23 not converged, maximum delta is    0.341541709728267
 Root     24 not converged, maximum delta is    0.445699586881525
 Root     25 not converged, maximum delta is    0.564378458711976
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult   572
 Root      2 not converged, maximum delta is    0.089633263432261
 Root      3 not converged, maximum delta is    0.585036725586833
 Root      4 not converged, maximum delta is    0.308953526722961
 Root      5 not converged, maximum delta is    0.509493530900974
 Root      6 not converged, maximum delta is    0.335946478673661
 Root      7 not converged, maximum delta is    0.267055400127177
 Root      8 not converged, maximum delta is    0.417800109978038
 Root      9 not converged, maximum delta is    0.372104686817731
 Root     10 not converged, maximum delta is    0.265327495522961
 Root     11 not converged, maximum delta is    0.598187299305444
 Root     12 not converged, maximum delta is    0.460731070589520
 Root     13 not converged, maximum delta is    0.585170017550264
 Root     14 not converged, maximum delta is    0.175251798711131
 Root     15 not converged, maximum delta is    0.372943545645259
 Root     16 not converged, maximum delta is    0.550074800415477
 Root     17 not converged, maximum delta is    0.562203041309712
 Root     18 not converged, maximum delta is    0.379742807470175
 Root     19 not converged, maximum delta is    0.224992917053478
 Root     20 not converged, maximum delta is    0.444587551629744
 Root     21 not converged, maximum delta is    0.387418708764680
 Root     22 not converged, maximum delta is    0.533544435861576
 Root     23 not converged, maximum delta is    0.297736829988022
 Root     24 not converged, maximum delta is    0.485589203422645
 Root     25 not converged, maximum delta is    0.350600818896965
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult   672
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult   722
 Root      2 not converged, maximum delta is    0.581887273073917
 Root      3 not converged, maximum delta is    0.308661342420630
 Root      4 not converged, maximum delta is    0.508871395502774
 Root      5 not converged, maximum delta is    0.335988962400266
 Root      6 not converged, maximum delta is    0.266304116110136
 Root      7 not converged, maximum delta is    0.041767984415869
 Root      8 not converged, maximum delta is    0.381393044262043
 Root      9 not converged, maximum delta is    0.213383222141579
 Root     10 not converged, maximum delta is    0.592936564841640
 Root     11 not converged, maximum delta is    0.460004554702390
 Root     12 not converged, maximum delta is    0.552058735603580
 Root     13 not converged, maximum delta is    0.198652833770926
 Root     14 not converged, maximum delta is    0.552692922207801
 Root     15 not converged, maximum delta is    0.559181603137438
 Root     16 not converged, maximum delta is    0.426523065946128
 Root     17 not converged, maximum delta is    0.428768504357267
 Root     18 not converged, maximum delta is    0.453543094109068
 Root     19 not converged, maximum delta is    0.272152073756206
 Root     20 not converged, maximum delta is    0.543098232425314
 Root     21 not converged, maximum delta is    0.157716099048814
 Root     22 not converged, maximum delta is    0.388348585233426
 Root     23 not converged, maximum delta is    0.158012394139449
 Root     24 not converged, maximum delta is    0.303263711069559
 Root     25 not converged, maximum delta is    0.292369179834727
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult   772
 Root      1 not converged, maximum delta is    0.181405866563266
 Root      2 not converged, maximum delta is    0.176827257465427
 Root      3 not converged, maximum delta is    0.004308316698573
 Root      4 not converged, maximum delta is    0.003567542958468
 Root      5 not converged, maximum delta is    0.041128411380335
 Root      6 not converged, maximum delta is    0.131293659372140
 Root      7 not converged, maximum delta is    0.023916375070765
 Root      8 not converged, maximum delta is    0.044830058300122
 Root      9 not converged, maximum delta is    0.010572834660462
 Root     10 not converged, maximum delta is    0.012930447738519
 Root     11 not converged, maximum delta is    0.007822891117551
 Root     12 not converged, maximum delta is    0.012094010412010
 Root     13 not converged, maximum delta is    0.030024078783344
 Root     14 not converged, maximum delta is    0.348311205710793
 Root     15 not converged, maximum delta is    0.059773943104910
 Root     16 not converged, maximum delta is    0.210782557030684
 Root     17 not converged, maximum delta is    0.164025407331235
 Root     18 not converged, maximum delta is    0.023175229667803
 Root     19 not converged, maximum delta is    0.042383233256127
 Root     20 not converged, maximum delta is    0.049318585524357
 Root     21 not converged, maximum delta is    0.056731841176364
 Root     22 not converged, maximum delta is    0.287806738858008
 Root     23 not converged, maximum delta is    0.288155093822039
 Root     24 not converged, maximum delta is    0.194079745166977
 Root     25 not converged, maximum delta is    0.104596528333144
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult   872
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult   922
 Root      2 not converged, maximum delta is    0.583599185746736
 Root      3 not converged, maximum delta is    0.308429390254305
 Root      4 not converged, maximum delta is    0.509354618374657
 Root      5 not converged, maximum delta is    0.335737556128847
 Root      6 not converged, maximum delta is    0.022089489428945
 Root      7 not converged, maximum delta is    0.433935802272197
 Root      8 not converged, maximum delta is    0.345691995296515
 Root      9 not converged, maximum delta is    0.233764074918117
 Root     10 not converged, maximum delta is    0.586511719789674
 Root     11 not converged, maximum delta is    0.460265556115391
 Root     12 not converged, maximum delta is    0.553323531585801
 Root     13 not converged, maximum delta is    0.197566332669070
 Root     14 not converged, maximum delta is    0.541477518403312
 Root     15 not converged, maximum delta is    0.557348220565688
 Root     16 not converged, maximum delta is    0.554298302140383
 Root     17 not converged, maximum delta is    0.496666856579465
 Root     18 not converged, maximum delta is    0.404970960289473
 Root     19 not converged, maximum delta is    0.378781537296653
 Root     20 not converged, maximum delta is    0.279960244909309
 Root     21 not converged, maximum delta is    0.410070658134310
 Root     22 not converged, maximum delta is    0.561405949949656
 Root     23 not converged, maximum delta is    0.303354839968558
 Root     24 not converged, maximum delta is    0.397636239654990
 Root     25 not converged, maximum delta is    0.473109731563097
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult   972
 Root      1 not converged, maximum delta is    0.218330704057326
 Root      2 not converged, maximum delta is    0.002695936639569
 Root      3 not converged, maximum delta is    0.001788850122021
 Root      4 not converged, maximum delta is    0.004976531696294
 Root      5 not converged, maximum delta is    0.020819125354371
 Root      6 not converged, maximum delta is    0.254914037829198
 Root      7 not converged, maximum delta is    0.082014459738905
 Root      8 not converged, maximum delta is    0.010967514353033
 Root      9 not converged, maximum delta is    0.008548377144971
 Root     10 not converged, maximum delta is    0.002762561791817
 Root     11 not converged, maximum delta is    0.003083422097156
 Root     12 not converged, maximum delta is    0.008776559380756
 Root     13 not converged, maximum delta is    0.027270871306355
 Root     14 not converged, maximum delta is    0.224773417797189
 Root     15 not converged, maximum delta is    0.024361084992639
 Root     16 not converged, maximum delta is    0.081808110257112
 Root     17 not converged, maximum delta is    0.081881291028735
 Root     18 not converged, maximum delta is    0.111294918826776
 Root     19 not converged, maximum delta is    0.033240509783126
 Root     20 not converged, maximum delta is    0.230523554086190
 Root     21 not converged, maximum delta is    0.074801342823570
 Root     22 not converged, maximum delta is    0.015079601052521
 Root     23 not converged, maximum delta is    0.310741280134031
 Root     24 not converged, maximum delta is    0.236718852471043
 Root     25 not converged, maximum delta is    0.197258919455273
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult  1072
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult  1122
 Root      2 not converged, maximum delta is    0.586584530411784
 Root      3 not converged, maximum delta is    0.309084479521523
 Root      4 not converged, maximum delta is    0.509561383395724
 Root      5 not converged, maximum delta is    0.335343880783976
 Root      6 not converged, maximum delta is    0.265245481993981
 Root      7 not converged, maximum delta is    0.026685700821496
 Root      8 not converged, maximum delta is    0.402922347357617
 Root      9 not converged, maximum delta is    0.211078091279468
 Root     10 not converged, maximum delta is    0.594954336694342
 Root     11 not converged, maximum delta is    0.459699400415110
 Root     12 not converged, maximum delta is    0.553443792763570
 Root     13 not converged, maximum delta is    0.200201359323608
 Root     14 not converged, maximum delta is    0.145644675822141
 Root     15 not converged, maximum delta is    0.620200296249340
 Root     16 not converged, maximum delta is    0.599496758454960
 Root     17 not converged, maximum delta is    0.537398206516393
 Root     18 not converged, maximum delta is    0.432162029960974
 Root     19 not converged, maximum delta is    0.440780556059644
 Root     20 not converged, maximum delta is    0.423405450471889
 Root     21 not converged, maximum delta is    0.304986763315337
 Root     22 not converged, maximum delta is    0.413719527601908
 Root     23 not converged, maximum delta is    0.390298396973302
 Root     24 not converged, maximum delta is    0.328044111994579
 Root     25 not converged, maximum delta is    0.112082832490994
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult  1172
 Root      2 not converged, maximum delta is    0.150395677664102
 Root      3 not converged, maximum delta is    0.587766742558254
 Root      4 not converged, maximum delta is    0.307876272429912
 Root      5 not converged, maximum delta is    0.575600143027928
 Root      6 not converged, maximum delta is    0.444422026477227
 Root      7 not converged, maximum delta is    0.340423188747392
 Root      8 not converged, maximum delta is    0.402854215551012
 Root      9 not converged, maximum delta is    0.472473063023581
 Root     10 not converged, maximum delta is    0.366070759760080
 Root     11 not converged, maximum delta is    0.228604496152837
 Root     12 not converged, maximum delta is    0.124358842473744
 Root     13 not converged, maximum delta is    0.578881944628628
 Root     14 not converged, maximum delta is    0.459710966010147
 Root     15 not converged, maximum delta is    0.554158080794235
 Root     16 not converged, maximum delta is    0.307890572965475
 Root     17 not converged, maximum delta is    0.550598479076015
 Root     18 not converged, maximum delta is    0.556994697702795
 Root     19 not converged, maximum delta is    0.423737726039941
 Root     20 not converged, maximum delta is    0.219827192671648
 Root     21 not converged, maximum delta is    0.545606560169041
 Root     22 not converged, maximum delta is    0.455577431562578
 Root     23 not converged, maximum delta is    0.329505472673824
 Root     24 not converged, maximum delta is    0.421666291784864
 Root     25 not converged, maximum delta is    0.463658403789784
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult  1272
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult  1322
 Root      3 not converged, maximum delta is    0.588123640154355
 Root      4 not converged, maximum delta is    0.566086638772088
 Root      5 not converged, maximum delta is    0.514660672798769
 Root      6 not converged, maximum delta is    0.526055232362510
 Root      7 not converged, maximum delta is    0.284152350710605
 Root      8 not converged, maximum delta is    0.372239190741094
 Root      9 not converged, maximum delta is    0.445769270212038
 Root     10 not converged, maximum delta is    0.550875381726046
 Root     11 not converged, maximum delta is    0.510210725093454
 Root     12 not converged, maximum delta is    0.459571592003844
 Root     13 not converged, maximum delta is    0.462552399419544
 Root     14 not converged, maximum delta is    0.529592326751841
 Root     15 not converged, maximum delta is    0.183587506415252
 Root     16 not converged, maximum delta is    0.587851609169667
 Root     17 not converged, maximum delta is    0.606931635530917
 Root     18 not converged, maximum delta is    0.552694434466230
 Root     19 not converged, maximum delta is    0.580040763064580
 Root     20 not converged, maximum delta is    0.413232993489777
 Root     21 not converged, maximum delta is    0.334333430272328
 Root     22 not converged, maximum delta is    0.490838876697391
 Root     23 not converged, maximum delta is    0.451658024856894
 Root     24 not converged, maximum delta is    0.225613597366480
 Root     25 not converged, maximum delta is    0.300075599116072
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult  1372
 Root      1 not converged, maximum delta is    0.100243559202180
 Root      2 not converged, maximum delta is    0.240936726888692
 Root      3 not converged, maximum delta is    0.007128473022068
 Root      4 not converged, maximum delta is    0.144177672838647
 Root      5 not converged, maximum delta is    0.002536232545531
 Root      6 not converged, maximum delta is    0.006425949628116
 Root      7 not converged, maximum delta is    0.006032711188097
 Root      8 not converged, maximum delta is    0.025607515446386
 Root      9 not converged, maximum delta is    0.197451418062306
 Root     10 not converged, maximum delta is    0.126943804654475
 Root     11 not converged, maximum delta is    0.107243836598266
 Root     12 not converged, maximum delta is    0.006419091394665
 Root     13 not converged, maximum delta is    0.009319926360212
 Root     14 not converged, maximum delta is    0.042191686553070
 Root     15 not converged, maximum delta is    0.063350300894030
 Root     16 not converged, maximum delta is    0.069366547272618
 Root     17 not converged, maximum delta is    0.255373366611558
 Root     18 not converged, maximum delta is    0.053800138675653
 Root     19 not converged, maximum delta is    0.230664878891450
 Root     20 not converged, maximum delta is    0.091420886280723
 Root     21 not converged, maximum delta is    0.059550436485785
 Root     22 not converged, maximum delta is    0.151085034362463
 Root     23 not converged, maximum delta is    0.075935913939861
 Root     24 not converged, maximum delta is    0.095161551402368
 Root     25 not converged, maximum delta is    0.222912779436169
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult  1472
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult  1522
 Root      3 not converged, maximum delta is    0.588601903440314
 Root      4 not converged, maximum delta is    0.577325659005518
 Root      5 not converged, maximum delta is    0.515113235430137
 Root      6 not converged, maximum delta is    0.523588869303326
 Root      7 not converged, maximum delta is    0.336194797126803
 Root      8 not converged, maximum delta is    0.414685787973506
 Root      9 not converged, maximum delta is    0.407856210032304
 Root     10 not converged, maximum delta is    0.551976073161088
 Root     11 not converged, maximum delta is    0.544171997884324
 Root     12 not converged, maximum delta is    0.589181878709498
 Root     13 not converged, maximum delta is    0.555506003152135
 Root     14 not converged, maximum delta is    0.361511049717195
 Root     15 not converged, maximum delta is    0.176723717421532
 Root     16 not converged, maximum delta is    0.638883960649365
 Root     17 not converged, maximum delta is    0.506449529909286
 Root     18 not converged, maximum delta is    0.597793263391498
 Root     19 not converged, maximum delta is    0.602186235841212
 Root     20 not converged, maximum delta is    0.511816161145268
 Root     21 not converged, maximum delta is    0.498602603487390
 Root     22 not converged, maximum delta is    0.359689520243446
 Root     23 not converged, maximum delta is    0.462835518464986
 Root     24 not converged, maximum delta is    0.482350225720142
 Root     25 not converged, maximum delta is    0.369875442764343
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult  1572
 Root      1 not converged, maximum delta is    0.209313383313156
 Root      2 not converged, maximum delta is    0.114012613591681
 Root      3 not converged, maximum delta is    0.006582480573241
 Root      4 not converged, maximum delta is    0.006421959213350
 Root      5 not converged, maximum delta is    0.007280224373062
 Root      6 not converged, maximum delta is    0.013185653647332
 Root      7 not converged, maximum delta is    0.098836023503527
 Root      8 not converged, maximum delta is    0.002455652549050
 Root      9 not converged, maximum delta is    0.016864778248155
 Root     10 not converged, maximum delta is    0.028148833967553
 Root     11 not converged, maximum delta is    0.205928381261202
 Root     12 not converged, maximum delta is    0.009127103425115
 Root     13 not converged, maximum delta is    0.009627454967351
 Root     14 not converged, maximum delta is    0.128381908975369
 Root     15 not converged, maximum delta is    0.055728591151375
 Root     16 not converged, maximum delta is    0.040193538339092
 Root     17 not converged, maximum delta is    0.264749562488032
 Root     18 not converged, maximum delta is    0.219606811166269
 Root     19 not converged, maximum delta is    0.005939057059282
 Root     20 not converged, maximum delta is    0.033984134950821
 Root     21 not converged, maximum delta is    0.017114279031628
 Root     22 not converged, maximum delta is    0.083833442843491
 Root     23 not converged, maximum delta is    0.322194488492002
 Root     24 not converged, maximum delta is    0.123959209292249
 Root     25 not converged, maximum delta is    0.079097796612535
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult  1672
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult  1722
 Root      3 not converged, maximum delta is    0.573820501397100
 Root      4 not converged, maximum delta is    0.558552342515331
 Root      5 not converged, maximum delta is    0.511714827420041
 Root      6 not converged, maximum delta is    0.522406509519858
 Root      7 not converged, maximum delta is    0.410269496574303
 Root      8 not converged, maximum delta is    0.427216522467352
 Root      9 not converged, maximum delta is    0.414667634791406
 Root     10 not converged, maximum delta is    0.550859772905827
 Root     11 not converged, maximum delta is    0.540125755023022
 Root     12 not converged, maximum delta is    0.589428884131059
 Root     13 not converged, maximum delta is    0.595733766354582
 Root     14 not converged, maximum delta is    0.203006103160209
 Root     15 not converged, maximum delta is    0.652666695635527
 Root     16 not converged, maximum delta is    0.527816745222751
 Root     17 not converged, maximum delta is    0.601731064026786
 Root     18 not converged, maximum delta is    0.436315621019287
 Root     19 not converged, maximum delta is    0.501519228669445
 Root     20 not converged, maximum delta is    0.214651003133256
 Root     21 not converged, maximum delta is    0.401920255332239
 Root     22 not converged, maximum delta is    0.449189319096195
 Root     23 not converged, maximum delta is    0.288995831166521
 Root     24 not converged, maximum delta is    0.524239746900891
 Root     25 not converged, maximum delta is    0.277919509826868
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult  1772
 Root      1 not converged, maximum delta is    0.241369448901602
 Root      2 not converged, maximum delta is    0.105962430442568
 Root      3 not converged, maximum delta is    0.199580924231327
 Root      4 not converged, maximum delta is    0.007178821251777
 Root      5 not converged, maximum delta is    0.004145468621631
 Root      6 not converged, maximum delta is    0.031662888802268
 Root      7 not converged, maximum delta is    0.017059403268735
 Root      8 not converged, maximum delta is    0.374166712320064
 Root      9 not converged, maximum delta is    0.232914058129990
 Root     10 not converged, maximum delta is    0.021046704147476
 Root     11 not converged, maximum delta is    0.032749660894162
 Root     12 not converged, maximum delta is    0.025391698922333
 Root     13 not converged, maximum delta is    0.009376854833756
 Root     14 not converged, maximum delta is    0.009230759177771
 Root     15 not converged, maximum delta is    0.020114010826708
 Root     16 not converged, maximum delta is    0.402016671206729
 Root     17 not converged, maximum delta is    0.035587071967003
 Root     18 not converged, maximum delta is    0.020023407949102
 Root     19 not converged, maximum delta is    0.330457018871506
 Root     20 not converged, maximum delta is    0.221155039494110
 Root     21 not converged, maximum delta is    0.095894666080936
 Root     22 not converged, maximum delta is    0.116415607841244
 Root     23 not converged, maximum delta is    0.176523744113582
 Root     24 not converged, maximum delta is    0.103816030889263
 Root     25 not converged, maximum delta is    0.096893228231398
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult  1872
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult  1922
 Root      2 not converged, maximum delta is    0.586051085098425
 Root      3 not converged, maximum delta is    0.087517927623592
 Root      4 not converged, maximum delta is    0.418390962528301
 Root      5 not converged, maximum delta is    0.509744237965259
 Root      6 not converged, maximum delta is    0.339229293328190
 Root      7 not converged, maximum delta is    0.269899418809393
 Root      8 not converged, maximum delta is    0.469680062367851
 Root      9 not converged, maximum delta is    0.369617679899222
 Root     10 not converged, maximum delta is    0.243290671860621
 Root     11 not converged, maximum delta is    0.588032062787054
 Root     12 not converged, maximum delta is    0.453877415141163
 Root     13 not converged, maximum delta is    0.528367337855512
 Root     14 not converged, maximum delta is    0.196145502164243
 Root     15 not converged, maximum delta is    0.557977283262927
 Root     16 not converged, maximum delta is    0.561445690068388
 Root     17 not converged, maximum delta is    0.282601061784331
 Root     18 not converged, maximum delta is    0.464354101693589
 Root     19 not converged, maximum delta is    0.431265130596868
 Root     20 not converged, maximum delta is    0.385496152552425
 Root     21 not converged, maximum delta is    0.213421190002003
 Root     22 not converged, maximum delta is    0.191326011083794
 Root     23 not converged, maximum delta is    0.421321869143319
 Root     24 not converged, maximum delta is    0.268124737277276
 Root     25 not converged, maximum delta is    0.293657784148104
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult  1972
 Root      1 not converged, maximum delta is    0.189381876193812
 Root      2 not converged, maximum delta is    0.080178273164704
 Root      3 not converged, maximum delta is    0.297895374847438
 Root      4 not converged, maximum delta is    0.178241068691483
 Root      5 not converged, maximum delta is    0.088675661410775
 Root      6 not converged, maximum delta is    0.006702600826592
 Root      7 not converged, maximum delta is    0.004720493434296
 Root      8 not converged, maximum delta is    0.005446869052103
 Root      9 not converged, maximum delta is    0.006652640022947
 Root     10 not converged, maximum delta is    0.073363787822794
 Root     11 not converged, maximum delta is    0.220436535090187
 Root     12 not converged, maximum delta is    0.198891357835688
 Root     13 not converged, maximum delta is    0.012919452788206
 Root     14 not converged, maximum delta is    0.323390512609015
 Root     15 not converged, maximum delta is    0.012124975457431
 Root     16 not converged, maximum delta is    0.012627845676860
 Root     17 not converged, maximum delta is    0.031209083341800
 Root     18 not converged, maximum delta is    0.022352270844933
 Root     19 not converged, maximum delta is    0.278957839843263
 Root     20 not converged, maximum delta is    0.205817983678623
 Root     21 not converged, maximum delta is    0.231936919100410
 Root     22 not converged, maximum delta is    0.080192959477193
 Root     23 not converged, maximum delta is    0.034254901543349
 Root     24 not converged, maximum delta is    0.156592791759142
 Root     25 not converged, maximum delta is    0.193699223773827
 Excitation Energies [eV] at current iteration:
 Davidson failed to converge within maximum sub-space dimensions.
 Iteration     1 Dimension   100 NMult  2072
 Excitation Energies [eV] at current iteration:
 Iteration     2 Dimension   150 NMult  2122
 Root      2 not converged, maximum delta is    0.584481491676484
 Root      3 not converged, maximum delta is    0.305400356731222
 Root      4 not converged, maximum delta is    0.510835146636999
 Root      5 not converged, maximum delta is    0.335316624653222
 Root      6 not converged, maximum delta is    0.409213742685700
 Root      7 not converged, maximum delta is    0.463191012437971
 Root      8 not converged, maximum delta is    0.360348675050301
 Root      9 not converged, maximum delta is    0.225584595567685
 Root     10 not converged, maximum delta is    0.596113837565974
 Root     11 not converged, maximum delta is    0.459154474763375
 Root     12 not converged, maximum delta is    0.548756053350721
 Root     13 not converged, maximum delta is    0.208638071392165
 Root     14 not converged, maximum delta is    0.579160802818297
 Root     15 not converged, maximum delta is    0.599284124629985
 Root     16 not converged, maximum delta is    0.426253335887128
 Root     17 not converged, maximum delta is    0.547992955720691
 Root     18 not converged, maximum delta is    0.453536478524960
 Root     19 not converged, maximum delta is    0.452891008202275
 Root     20 not converged, maximum delta is    0.386849797779731
 Root     21 not converged, maximum delta is    0.210064228260051
 Root     22 not converged, maximum delta is    0.265825127740316
 Root     23 not converged, maximum delta is    0.373148082841801
 Root     24 not converged, maximum delta is    0.330687722488405
 Root     25 not converged, maximum delta is    0.314228903308054
 Excitation Energies [eV] at current iteration:
 Iteration     3 Dimension   200 NMult  2172
 Root      1 not converged, maximum delta is    0.193065342667670
 Root      2 not converged, maximum delta is    0.039075573235853
 Root      3 not converged, maximum delta is    0.013206740919040
 Root      4 not converged, maximum delta is    0.012158590499959
 Root      5 not converged, maximum delta is    0.013835304999627
 Root      6 not converged, maximum delta is    0.123017006818450
 Root      7 not converged, maximum delta is    0.027927561541132
 Root      8 not converged, maximum delta is    0.180072046420179
 Root      9 not converged, maximum delta is    0.054043976431832
 Root     10 not converged, maximum delta is    0.036736083311368
 Root     11 not converged, maximum delta is    0.004619067465196
 Root     12 not converged, maximum delta is    0.007145827863146
 Root     13 not converged, maximum delta is    0.016314095966503
 Root     14 not converged, maximum delta is    0.225896822571059
 Root     15 not converged, maximum delta is    0.037900675714083
 Root     16 not converged, maximum delta is    0.041540559481953
 Root     17 not converged, maximum delta is    0.038518809480861
 Root     18 not converged, maximum delta is    0.307407373433307
 Root     19 not converged, maximum delta is    0.050325090558870
 Root     20 not converged, maximum delta is    0.034228805765775
 Root     21 not converged, maximum delta is    0.181117646798461
 Root     22 not converged, maximum delta is    0.230979287192232
 Root     23 not converged, maximum delta is    0.098955200080336
 Root     24 not converged, maximum delta is    0.289393067376068
 Root     25 not converged, maximum delta is    0.317167128241639

NMult goes from 40 --> 2172 over the course of the job. If I knew I was
getting closer to convergence I would leave it for as long as it takes,
but it is difficult to believe that it is.