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Description
Describe the bug
running xtb xtbopt.xyz --gfn 1 --vipea with the xtbopt.xyz file given below and using the 6.3.2 binary results in a segmentation fault just after the start of the calculation on my ubuntu workstation. The same command with the same xyz file runs without problems for older versions of xtb, yielding IP and EA values of 9.5114 and 3.9863 eV, respectively. Similarly, xtb xtbopt.xyz --gfn 1 --vipea using the 6.3.2 binary on a very small molecule, N2, ran without problems.
To Reproduce
Run xtb xtbopt.xyz --gfn 1 --vipea using the 6.3.2 binary and the following input file:
xtbopt.xyz
20
energy: -58.474369063440 gnorm: 0.000899937520 xtb: 6.3.2 (452493c)
C -0.75843720463947 1.17530323347339 -0.01430589474253
C 0.59604571501211 1.27197892442726 -0.03281129566791
C 1.45732103590213 0.12419739937749 -0.08419464251370
C 2.84049447947945 0.22293297401450 -0.10129800066485
C 3.52824684049017 1.46323355037935 -0.07421242059977
N 4.14683097653089 2.43507005911654 -0.05586600354582
C 3.69654588501932 -0.90711623842829 -0.14680123045048
N 4.44602546237636 -1.78104201028843 -0.18175821835798
C 0.76667144640803 -1.13430130974548 -0.11606572616881
C -0.58784980903522 -1.23090333042457 -0.09975984222241
C -1.44910415663441 -0.08317621874248 -0.04687231173225
C -2.83228226983888 -0.18188570475785 -0.02847394255944
C -3.52024437808449 -1.42178308621428 -0.06486992692387
N -4.13893234304812 -2.39306633866425 -0.09302843699728
C -3.68801248564579 0.94786252962137 0.02924246087694
N -4.43733650782511 1.82144693641793 0.07580082953936
F -1.48670648515098 2.28100997968164 0.03456140144484
F 1.16099436816393 2.46998234735382 -0.00145609792065
F 1.49496465064235 -2.24001137589448 -0.16451122382680
F -1.15281522012210 -2.42886232070231 -0.13246947696726