Hello, I'm attempting to perform a geometry optimization of a fragment from a larger molecule. Whenever I submit the job, it cancels out with the error "scf: no. of closed-shell electrons is not even".
I've included my input file below:
title "fragment1.xyz"
charge 0
geometry units angstroms noautoz
symmetry c1
C 7.195472 23.754045 61.810526
C 7.545479 23.347471 63.109815
C 6.574472 22.743782 63.923454
C 5.255554 22.628707 63.472292
C 4.889828 23.109697 62.204676
C 5.885147 23.618278 61.354438
C 8.900656 23.621181 63.619395
O 9.383750 22.878097 64.548464
N 3.503423 23.091185 61.816860
C 2.882426 24.124680 61.149627
O 3.528577 25.087025 60.771664
C 1.408416 24.150453 60.981409
C 0.741097 25.385420 60.953958
C -0.660608 25.445679 60.981408
C -1.396460 24.250281 60.953958
C -0.747795 23.006239 60.981409
C 0.655377 22.966671 60.953959
C -1.375292 26.735097 61.149625
N -0.790762 27.789647 61.816865
C -1.499997 28.981052 62.204680
C -1.266310 29.538276 63.472296
C -2.025428 30.622955 63.923457
C -3.033742 31.162027 63.109818
C -3.210841 30.655624 61.810529
C -2.438100 29.588733 61.354441
C -3.948371 32.198789 63.619397
O -3.546388 32.988703 64.548466
C -1.507120 21.742596 61.149627
N -2.712653 21.721540 61.816867
C -3.389822 20.511622 62.204684
C -3.989236 20.435390 63.472300
C -4.549036 19.235635 63.923462
C -4.511730 18.092873 63.109824
C -3.984623 18.192701 61.810535
C -3.447038 19.395359 61.354446
C -4.952277 16.782401 63.619404
O -4.401486 15.748542 63.102083
O -5.119114 32.238719 63.102075
O -0.996780 20.701840 60.771665
O -5.837354 16.735572 64.548473
O 9.520609 24.615109 63.102073
H -0.528153 29.099032 64.131794
H -1.861742 31.003029 64.924318
H -3.958013 31.078533 61.149623
H 0.147131 27.652066 62.253950
H -2.587324 29.232255 60.343728
H 1.320389 26.299484 60.953254
H -3.977918 21.294275 64.131797
H -4.960033 19.187356 64.924322
H -3.977286 17.334176 61.149630
H -3.062451 22.602569 62.253951
H -3.063707 19.444365 60.343732
H -2.477709 24.294930 60.953254
H 4.506078 22.209066 64.131790
H 6.821782 22.411988 64.924314
H 7.935308 24.189660 61.149620
H 2.915328 22.347737 62.253945
H 5.651040 23.925749 60.343724
H 1.157334 22.007958 60.953256
end
set geometry:actlist 1:6
basis
O library 6-31G*
H library 6-31G*
C library 6-31G*
N library 6-31G*
end
scf
maxiter 150
end
task scf optimize
Any help would be appreciated. Thank you!
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