Q-Chem fatal error occurred in module libmdc/newfileman.C

Questions
#1

Hello,
I am trying to run a EOM-CC2 calculation. My input is the following:

$molecule
0 1
H -4.044003 0.045527 -3.171978
H -6.280039 -0.028235 -2.155188
C -3.042441 -0.882301 -1.483728
C -4.188387 -0.381641 -2.184491
C -5.422936 -0.422632 -1.620242
H -6.599503 -0.976683 0.126160
C -5.606165 -0.966952 -0.309778
C -3.230161 -1.448668 -0.170919
H -4.685217 -1.873292 1.384034
C -4.550830 -1.463729 0.387747
H 3.228048 -1.166576 -2.649393
H 5.157528 -1.933684 -1.333862
H 4.832598 -2.926797 0.926567
H 0.798982 -0.810151 -2.839464
H -1.622801 -0.396881 -3.010158
H -2.279136 -2.375720 1.507156
H 0.137581 -2.835500 1.657523
C 3.086000 -1.608030 -1.667469
C 4.152231 -2.033706 -0.938493
C 3.965442 -2.609366 0.358260
H 2.572764 -3.182122 1.862232
C 2.717257 -2.744911 0.878697
C 1.561285 -2.304324 0.151562
C 1.752579 -1.715581 -1.152240
C 0.653475 -1.251845 -1.857174
C 0.282942 -2.395713 0.674324
C -1.766034 -0.829355 -2.023444
C -0.648278 -1.326568 -1.329547
C -0.839556 -1.910297 -0.025931
C -2.134884 -1.951982 0.517111
C 1.045199 1.958080 -0.656770
C -0.258551 1.983683 -0.325216
C -0.721766 1.414680 0.924299
C 0.271616 0.855817 1.820846
C 1.578781 0.865798 1.505790
C 2.037773 1.396884 0.239388
C -2.053943 1.403282 1.249289
C 3.367172 1.364435 -0.099814
C -3.037954 2.004286 0.405250
N -3.814716 2.520985 -0.279405
C -2.525463 0.804663 2.458186
N -2.889025 0.310127 3.439550
C 3.822752 1.818948 -1.375130
N 4.166316 2.180493 -2.419892
C 4.362310 0.873130 0.799496
N 5.158343 0.489079 1.546839
H 1.376676 2.367979 -1.603972
H -0.989347 2.411430 -1.001674
H 2.309757 0.443672 2.185501
H -0.061281 0.429832 2.760204
$end

$rem
METHOD eom-cc2
BASIS 6-31G(d)
MEM_TOTAL 120000
CC_MEMORY 80000
EE_SINGLETS 1
SYM_IGNORE True
$end

I am getting this error:
Point group: C1 (1 irreducible representation).

                       A     All

All molecular orbitals:

  • Alpha 542 542
  • Beta 542 542

Alpha orbitals:

  • Frozen occupied 34 34
  • Active occupied 78 78
  • Active virtual 430 430
  • Frozen virtual 0 0

Beta orbitals:

  • Frozen occupied 34 34
  • Active occupied 78 78
  • Active virtual 430 430
  • Frozen virtual 0 0

Import integrals: CPU 0.00 s wall 0.00 s

Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:

FileMan error: Error writing 26214400 bytes to file FILE_HALF_TRNS1
Path: /tmp/test1/65.14

Please submit a crash report at Q-Chem Crash Reporter

“test1.out” 646L, 36334C

Any help is appreciated!

#2

The file name looks like the second quarter-transformation of a 4-index integral transformation, therefore I suspect this calculation requires more disk space. I think that’s controlled by AO2MO_DISK but check the manual.

#3

Thank you for the help.
I have a follow-up question. I requested EOM and transition properties by setting:
CC_EOM_PROP 1
CC_TRANS_PROP 1

The calculation terminated normally. However when I look for that section it shows the following:
EOMEE-CC2 calculation: CPU 4453.73 s wall 220.88 s

Start computing the transition properties

All requested transition properties have been computed

Transition Properties: CPU 0.00 s wall 0.00 s

Total ccman2 time: CPU 14316.38 s wall 677.00 s

It does not show the transition properties such as oscillator strength for example.

Thanks in advance!

#4

Are properties supported for CC2? The manual is unclear.