Locating the Energy in CASSCF Output
The discussion on page 384 text incorrectly identifies the location of the predicted CASSCF total energy within the Gaussian output. The following output illustrates its actual location, within the line corresponding to the final CAS iteration (iteration 12 in this case):
2ND ORD PT ENERGY CV 0.000000 CU -0.060530 UV -0.013515 TOTAL -230.759318 Not the predicted energy! ITN= 1 MaxIt= 64 E= -230.6852726097 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7360361886 DE=-5.08D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7627626937 DE=-2.67D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7732523752 DE=-1.05D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7749999084 DE=-1.75D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7757212518 DE=-7.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7757964883 DE=-7.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7757999853 DE=-3.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7758046721 DE=-4.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7758050272 DE=-3.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7758050383 DE=-1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.77580503 DE=-1.11D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 5 1 0.196070D+01 2 0.261296D-14 0.190093D+01 3 -0.309394D-13 -0.352258D-13 0.190093D+01 4 0.426288D-06 0.423059D-12 -0.361403D-12 0.100406D+00 5 -0.455727D-12 0.128824D-12 0.605291D-12 -0.426797D-13 0.100406D+00 6 -0.746130D-13 -0.657888D-13 0.189965D-06 -0.463480D-14 -0.424566D-14 6 6 0.366335D-01 MCSCF converged.