Below is just the end of the output file, and the top of the input file. This is for the molecule FDICTF. The calculation did not run out of time. I ran a batch of 15 molecules, all with same calculation parameters, but it only worked on about half of them. FDICTF is just an example, I have a few more molecules with the same type of output files. What could be the reason for it working on some and not others? It is missing all of the spectra data that should be at the end of the file. (I am new to using DFT, sorry if this doesn't make complete sense. I just can't figure out what went wrong since it worked for some but not others.)
B( 53-C , 54-C ) : 1.5172 B( 53-C , 68-O ) : 0.1105 B( 53-C ,110-H ) : 0.9562
B( 54-C , 55-C ) : 1.1493 B( 54-C , 67-C ) : 0.9971 B( 54-C , 68-O ) : -0.1453
B( 55-C , 56-C ) : 1.4318 B( 55-C , 61-C ) : 1.0453 B( 56-C , 57-C ) : 1.0448
B( 56-C , 59-C ) : 1.0416 B( 57-C , 58-N ) : 3.0058 B( 59-C , 60-N ) : 2.9698
B( 61-C , 62-C ) : 1.3770 B( 61-C , 66-C ) : 1.3228 B( 62-C , 63-C ) : 1.4188
B( 62-C ,111-H ) : 0.9452 B( 63-C , 64-C ) : 1.3873 B( 63-C ,112-H ) : 0.9669
B( 64-C , 65-C ) : 1.3779 B( 64-C ,113-H ) : 0.9722 B( 65-C , 66-C ) : 1.3850
B( 65-C ,114-H ) : 0.9805 B( 66-C , 67-C ) : 0.9656 B( 66-C , 68-O ) : -0.1478
B( 67-C , 68-O ) : 2.1912
-------
TIMINGS
-------
Total SCF time: 0 days 4 hours 36 min 24 sec
Total time .... 16584.016 sec
Sum of individual times .... 16561.618 sec ( 99.9%)
Fock matrix formation .... 16251.256 sec ( 98.0%)
Split-RI-J .... 1508.011 sec ( 9.3% of F)
Chain of spheres X .... 14201.435 sec ( 87.4% of F)
COS-X 1 center corr. .... 0.000 sec ( 0.0% of F)
XC integration .... 535.544 sec ( 3.3% of F)
Basis function eval. .... 129.950 sec ( 24.3% of XC)
Density eval. .... 199.951 sec ( 37.3% of XC)
XC-Functional eval. .... 8.636 sec ( 1.6% of XC)
XC-Potential eval. .... 185.009 sec ( 34.5% of XC)
Diagonalization .... 28.788 sec ( 0.2%)
Density matrix formation .... 10.079 sec ( 0.1%)
Population analysis .... 2.300 sec ( 0.0%)
Initial guess .... 60.384 sec ( 0.4%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 8.437 sec ( 0.1%)
SOSCF solution .... 28.080 sec ( 0.2%)
Grid generation .... 172.294 sec ( 1.0%)
------------------------------------------------------------------------------
ORCA TD-DFT/TDA CALCULATION
------------------------------------------------------------------------------
Input orbitals are from ... FDICTF.gbw
CI-vector output ... FDICTF.cis
Tamm-Dancoff approximation ... operative
CIS-Integral strategy ... AO-integrals
Integral handling ... AO integral Direct
Max. core memory used ... 1000 MB
Reference state ... RHF
Generation of triplets ... off
Follow IRoot ... off
Number of operators ... 1
Orbital ranges used for CIS calculation:
Operator 0: Orbitals 77...243 to 244...2426
XAS localization array:
Operator 0: Orbitals -1... -1
-------------------
XC-INTEGRATION GRID
-------------------
General Integration Accuracy IntAcc ... 3.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-50
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 69146 ( 0.1 sec)
# of grid points (after weights+screening) ... 60425 ( 3.5 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 2.7 sec
Total number of grid points ... 60425
Total number of batches ... 997
Average number of points per batch ... 60
Average number of grid points per atom ... 525
Average number of shells per batch ... 219.07 (23.13%)
Average number of basis functions per batch ... 534.24 (22.01%)
Average number of large shells per batch ... 129.47 (59.10%)
Average number of large basis fcns per batch ... 323.68 (60.59%)
Maximum spatial batch extension ... 23.82, 23.85, 27.74 au
Average spatial batch extension ... 4.01, 3.99, 4.20 au
---------------------
COSX-INTEGRATION GRID
---------------------
General Integration Accuracy IntAcc ... 2.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-50
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 39130 ( 0.0 sec)
# of grid points (after weights+screening) ... 34531 ( 2.0 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 1.7 sec
Total number of grid points ... 34531
Total number of batches ... 602
Average number of points per batch ... 57
Average number of grid points per atom ... 300
Average number of shells per batch ... 227.19 (23.99%)
Average number of basis functions per batch ... 555.00 (22.87%)
Average number of large shells per batch ... 135.98 (59.85%)
Average number of large basis fcns per batch ... 340.55 (61.36%)
Maximum spatial batch extension ... 19.59, 17.35, 18.43 au
Average spatial batch extension ... 4.64, 4.62, 4.85 au
---------------
TD-DFT XC SETUP
---------------
DFT calculation ... on
Name of the grid file ... FDICTF.grid_cis.tmp
Exchange functional (TD-DFT) ... B88
X-Alpha parameter XAlpha (TD-DFT) ... 0.666667
Becke's b parameter XBeta (TD-DFT) ... 0.004200
Correlation functional (TD-DFT) ... LYP
LDA part of GGA corr. LDAOpt (TD-DFT) ... VWN-5
Hybrid DFT ... on
Exchange mixing (TD-DFT) ... 0.200
GGA exch. scaling (TD-DFT) ... 0.720
GGA corr. scaling (TD-DFT) ... 0.810
Building densities ... done
Calculating rho(r) on the grid ... done
Building xc-kernel on the grid ... done
*** TD-DFT CALCULATION INITIALIZED ***
------------------------
DAVIDSON-DIAGONALIZATION
------------------------
Dimension of the eigenvalue problem ... 364561
Number of roots to be determined ... 50
Maximum size of the expansion space ... 250
Maximum number of iterations ... 100
Convergence tolerance for the residual ... 2.500e-07
Convergence tolerance for the energies ... 2.500e-07
Orthogonality tolerance ... 1.000e-14
Level Shift ... 0.000e+00
Constructing the preconditioner ... o.k.
Building the initial guess ... o.k.
Number of trial vectors determined ... 250
****Iteration 0****
Memory handling for direct AO based CIS:
Memory per vector needed ... 233 MB
Memory needed ... 35056 MB
Memory available ... 1000 MB
Number of vectors per batch ... 4
Number of batches ... 38
Time for densities: 7.164
Time for RI-J (Direct): 243.313
Time for K (COSX): 1566.586
Time for XC-Integration: 32.703
Time for Sigma-Completion: 252.782
Time for densities: 7.118
Time for RI-J (Direct): 240.438
Time for K (COSX): 1580.230
Time for XC-Integration: 32.681
Time for Sigma-Completion: 253.632
Time for densities: 7.136
Time for RI-J (Direct): 244.329
Time for K (COSX): 1603.495
Time for XC-Integration: 33.324
Time for Sigma-Completion: 253.471
Time for densities: 7.130
Time for RI-J (Direct): 244.473
Time for K (COSX): 1601.764
Time for XC-Integration: 33.165
Time for Sigma-Completion: 253.394
Time for densities: 7.127
Time for RI-J (Direct): 243.253
Time for K (COSX): 1597.751
Time for XC-Integration: 33.072
Time for Sigma-Completion: 253.515
Time for densities: 7.156
Time for RI-J (Direct): 243.971
Time for K (COSX): 1590.556
Time for XC-Integration: 32.612
Time for Sigma-Completion: 253.133
Time for densities: 7.137
Time for RI-J (Direct): 242.502
Time for K (COSX): 1588.696
Time for XC-Integration: 32.741
Time for Sigma-Completion: 253.630
Time for densities: 7.144
Time for RI-J (Direct): 242.696
Time for K (COSX): 1595.863
Time for XC-Integration: 32.328
Time for Sigma-Completion: 253.632
Time for densities: 7.153
Time for RI-J (Direct): 247.977
Time for K (COSX): 1608.125
Time for XC-Integration: 33.885
Time for Sigma-Completion: 253.473
Time for densities: 7.150
Time for RI-J (Direct): 241.209
Time for K (COSX): 1592.880
Time for XC-Integration: 32.274
Time for Sigma-Completion: 253.328
Time for densities: 7.113
Time for RI-J (Direct): 239.899
Time for K (COSX): 1571.082
Time for XC-Integration: 32.255
Time for Sigma-Completion: 252.393
Time for densities: 7.103
Time for RI-J (Direct): 243.055
Time for K (COSX): 1583.049
Time for XC-Integration: 32.733
Time for Sigma-Completion: 252.484
Time for densities: 7.126
Time for RI-J (Direct): 240.579
Time for K (COSX): 1562.547
Time for XC-Integration: 31.900
Time for Sigma-Completion: 252.464
Time for densities: 7.130
Time for RI-J (Direct): 241.194
Time for K (COSX): 1567.233
Time for XC-Integration: 32.327
Time for Sigma-Completion: 252.550
Time for densities: 7.153
Time for RI-J (Direct): 247.862
Time for K (COSX): 1585.512
Time for XC-Integration: 32.939
Time for Sigma-Completion: 252.636
Time for densities: 7.156
Time for RI-J (Direct): 249.366
Time for K (COSX): 1591.706
Time for XC-Integration: 33.488
Time for Sigma-Completion: 252.471
Time for densities: 7.151
Time for RI-J (Direct): 246.413
Time for K (COSX): 1541.171
Time for XC-Integration: 31.136
Time for Sigma-Completion: 243.965
Time for densities: 6.951
Time for RI-J (Direct): 244.105
Time for K (COSX): 1510.471
Time for XC-Integration: 30.040
Time for Sigma-Completion: 237.790
Time for densities: 6.758
Time for RI-J (Direct): 237.220
Time for K (COSX): 1492.961
Time for XC-Integration: 29.271
Time for Sigma-Completion: 234.147
Time for densities: 6.759
Time for RI-J (Direct): 235.394
Time for K (COSX): 1442.287
Time for XC-Integration: 26.322
Time for Sigma-Completion: 209.837
Time for densities: 6.254
Time for RI-J (Direct): 215.071
Time for K (COSX): 1423.819
Time for XC-Integration: 25.976
Time for Sigma-Completion: 208.485
Time for densities: 6.254
Time for RI-J (Direct): 216.329
Time for K (COSX): 1429.640
Time for XC-Integration: 26.486
Time for Sigma-Completion: 209.741
Time for densities: 6.257
Time for RI-J (Direct): 214.654
Time for K (COSX): 1417.850
Time for XC-Integration: 26.041
Time for Sigma-Completion: 206.205
Time for densities: 6.254
Time for RI-J (Direct): 216.218
Time for K (COSX): 1426.613
Time for XC-Integration: 26.309
Time for Sigma-Completion: 207.979
Time for densities: 6.254
Time for RI-J (Direct): 214.048
Time for K (COSX): 1418.713
Time for XC-Integration: 25.576
Time for Sigma-Completion: 208.764
Time for densities: 6.255
Time for RI-J (Direct): 218.270
Time for K (COSX): 1432.516
Time for XC-Integration: 26.314
Time for Sigma-Completion: 208.865
Time for densities: 6.254
Time for RI-J (Direct): 214.991
Time for K (COSX): 1423.939
Time for XC-Integration: 25.795
Time for Sigma-Completion: 208.027
Time for densities: 6.254
Time for RI-J (Direct): 219.051
Time for K (COSX): 1442.555
Time for XC-Integration: 26.705
Time for Sigma-Completion: 207.003
Time for densities: 6.254
Time for RI-J (Direct): 215.912
Time for K (COSX): 1428.339
Time for XC-Integration: 26.148
Time for Sigma-Completion: 208.215
Time for densities: 6.256
Time for RI-J (Direct): 212.064
Time for K (COSX): 1409.923
Time for XC-Integration: 25.054
Time for Sigma-Completion: 209.891
Time for densities: 6.256
Time for RI-J (Direct): 215.856
Time for K (COSX): 1429.373
Time for XC-Integration: 25.817
Time for Sigma-Completion: 208.836
Time for densities: 6.253
Time for RI-J (Direct): 214.364
Time for K (COSX): 1418.400
Time for XC-Integration: 25.667
Time for Sigma-Completion: 209.146
Time for densities: 6.256
Time for RI-J (Direct): 214.240
Time for K (COSX): 1417.835
Time for XC-Integration: 25.770
Time for Sigma-Completion: 208.430
Time for densities: 6.253
Time for RI-J (Direct): 218.812
Time for K (COSX): 1441.877
Time for XC-Integration: 26.897
Time for Sigma-Completion: 207.258
Time for densities: 6.255
Time for RI-J (Direct): 214.819
Time for K (COSX): 1417.861
Time for XC-Integration: 25.929
Time for Sigma-Completion: 207.159
Time for densities: 6.253
Time for RI-J (Direct): 218.539
Time for K (COSX): 1437.060
Time for XC-Integration: 26.949
Time for Sigma-Completion: 209.076
Time for densities: 6.253
Time for RI-J (Direct): 215.894
Time for K (COSX): 1429.750
Time for XC-Integration: 25.883
Time for Sigma-Completion: 207.482
Time for densities: 3.127
Time for RI-J (Direct): 121.137
Time for K (COSX): 1381.663
Time for XC-Integration: 11.355
Time for Sigma-Completion: 105.765
Size of expansion space: 150
Lowest Energy : 0.073703322994
Maximum Energy change : 0.167460922287 (vector 49)
Maximum residual norm : 0.005593157183
****Iteration 1****
Time for densities: 6.254
Time for RI-J (Direct): 227.006
Time for K (COSX): 1416.896
Time for XC-Integration: 29.482
Time for Sigma-Completion: 208.594
Time for densities: 6.253
Time for RI-J (Direct): 227.416
Time for K (COSX): 1420.207
Time for XC-Integration: 29.226
Time for Sigma-Completion: 208.928
Time for densities: 6.253
Time for RI-J (Direct): 225.802
Time for K (COSX): 1419.376
Time for XC-Integration: 28.889
Time for Sigma-Completion: 208.621
Time for densities: 6.254
Time for RI-J (Direct): 225.947
Time for K (COSX): 1421.603
Time for XC-Integration: 28.884
Time for Sigma-Completion: 209.100
Time for densities: 6.252
Time for RI-J (Direct): 226.558
Time for K (COSX): 1423.414
Time for XC-Integration: 29.108
Time for Sigma-Completion: 208.065
Time for densities: 6.252
Time for RI-J (Direct): 226.618
Time for K (COSX): 1427.386
Time for XC-Integration: 29.157
Time for Sigma-Completion: 208.610
Time for densities: 6.257
Time for RI-J (Direct): 226.253
Time for K (COSX): 1442.565
Time for XC-Integration: 30.288
Time for Sigma-Completion: 225.916
Time for densities: 6.338
Time for RI-J (Direct): 235.355
Time for K (COSX): 1448.204
Time for XC-Integration: 30.594
Time for Sigma-Completion: 225.645
Time for densities: 6.472
Time for RI-J (Direct): 234.948
Time for K (COSX): 1443.967
Time for XC-Integration: 29.199
Time for Sigma-Completion: 224.636
Time for densities: 6.312
Time for RI-J (Direct): 231.692
Time for K (COSX): 1439.590
Time for XC-Integration: 30.292
Time for Sigma-Completion: 226.137
Time for densities: 6.366
Time for RI-J (Direct): 230.344
Time for K (COSX): 1522.631
Time for XC-Integration: 35.575
Time for Sigma-Completion: 243.854
Time for densities: 6.992
Time for RI-J (Direct): 255.152
Time for K (COSX): 1506.713
Time for XC-Integration: 30.891
Time for Sigma-Completion: 229.144
Time for densities: 3.142
Time for RI-J (Direct): 131.001
Time for K (COSX): 1419.567
Time for XC-Integration: 14.346
Time for Sigma-Completion: 111.968
Size of expansion space: 200
Lowest Energy : 0.069860979344
Maximum Energy change : 0.007865057214 (vector 5)
Maximum residual norm : 0.000561992491
****Iteration 2****
Time for densities: 6.366
Time for RI-J (Direct): 235.202
Time for K (COSX): 1438.655
Time for XC-Integration: 31.056
Time for Sigma-Completion: 225.029
Time for densities: 6.306
Time for RI-J (Direct): 233.933
Time for K (COSX): 1439.209
Time for XC-Integration: 30.386
Time for Sigma-Completion: 224.084
Time for densities: 6.319
Time for RI-J (Direct): 232.765
Time for K (COSX): 1435.074
Time for XC-Integration: 30.556
Time for Sigma-Completion: 223.672
Time for densities: 6.328
Time for RI-J (Direct): 233.617
Time for K (COSX): 1442.053
Time for XC-Integration: 30.530
Time for Sigma-Completion: 224.874
Time for densities: 6.418
Time for RI-J (Direct): 234.067
Time for K (COSX): 1440.038
Time for XC-Integration: 30.471
Time for Sigma-Completion: 223.441
Time for densities: 6.283
Time for RI-J (Direct): 232.125
Time for K (COSX): 1446.043
Time for XC-Integration: 30.453
Time for Sigma-Completion: 225.328
Time for densities: 6.349
Time for RI-J (Direct): 232.636
Time for K (COSX): 1633.468
Time for XC-Integration: 37.699
Time for Sigma-Completion: 257.350
Time for densities: 7.270
Time for RI-J (Direct): 267.315
Time for K (COSX): 1662.962
Time for XC-Integration: 38.251
Time for Sigma-Completion: 257.217
Time for densities: 7.271
Time for RI-J (Direct): 270.001
Time for K (COSX): 1676.381
Time for XC-Integration: 38.865
Time for Sigma-Completion: 257.181
Time for densities: 7.273
Time for RI-J (Direct): 267.543
Time for K (COSX): 1670.651
Time for XC-Integration: 38.729
Time for Sigma-Completion: 256.997
Time for densities: 7.268
Time for RI-J (Direct): 267.345
Time for K (COSX): 1668.001
Time for XC-Integration: 38.439
Time for Sigma-Completion: 257.138
Time for densities: 7.284
Time for RI-J (Direct): 268.747
Time for K (COSX): 1665.276
Time for XC-Integration: 38.820
Time for Sigma-Completion: 257.013
Time for densities: 3.650
Time for RI-J (Direct): 154.902
Time for K (COSX): 1663.197
Time for XC-Integration: 19.689
Time for Sigma-Completion: 129.440
Size of expansion space: 250
Lowest Energy : 0.069710698184
Maximum Energy change : 0.000987274861 (vector 46)
Maximum residual norm : 0.000083311195
Rebuilding the expansion space
****Iteration 3****
Time for densities: 7.334
Time for RI-J (Direct): 252.363
Time for K (COSX): 1639.154
Time for XC-Integration: 34.901
Time for Sigma-Completion: 259.069
Time for densities: 7.262
Time for RI-J (Direct): 252.911
Time for K (COSX): 1640.507
Time for XC-Integration: 35.402
Time for Sigma-Completion: 259.365
Time for densities: 7.303
Time for RI-J (Direct): 251.134
# ORCA input file # ../FDICTF.out ! B3LYP def2-TZVP def2/J RIJCOSX Grid4 TightSCF %maxcore 1000 %tddft maxdim 5 nroots 50 end * xyz 0 1 C 0.07759 -1.52869 0.93688 O 0.48555 -1.65927 2.06911 C 0.37228 -0.43876 -0.01512 C 1.12046 0.70580 0.17670
