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A How can I tell Gaussian to read coordinates as Cartesian?

  1. May 2, 2016 #1
    Hello,

    I have been I am trying to optimize a molecule (crowded) with the chemical formula C60H52O18P4S4W2.

    The problem arises after 2 days, which means that the initial geometry was not a problem.


    "
    GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
    Berny optimization.
    Eigenvalue 413 is 0.00D+00 should be greater than 0.000001 Eigenvector:
    D277 D150 D285 D125 D107
    1 0.20405 0.18720 0.18095 -0.15451 0.15144
    D106 A25 D282 A12 A102
    1 -0.13068 0.11427 0.11277 0.10924 0.10854
    Eigenvalue 414 is 0.00D+00 should be greater than 0.000001 Eigenvector:
    D83 D84 A21 A20 D154
    1 0.21436 -0.21436 -0.16516 -0.16486 -0.16256
    D10 D139 A98 D156 A25
    1 -0.15477 -0.14609 -0.13263 0.13015 -0.11971
    NTrRot= -1 NTRed= 736 NAtoms= 140 NSkip= 322 IsLin=F
    Error in internal coordinate system.
    Error termination via Lnk1e in /sw/apps/gaussian/g09.a02/tintin/l103.exe at Mon May 2 10:48:44 2016.
    Job cpu time: 2 days 10 hours 51 minutes 51.9 seconds.
    File lengths (MBytes): RWF= 3620 Int= 0 D2E= 0 Chk= 92 Scr= 1
    "

    Thank you very much.
     
  2. jcsd
  3. May 6, 2016 #2

    phyzguy

    User Avatar
    Science Advisor

    I certainly have no idea what you are talking about. Is this some specific program you are running? If you want an answer you will need to give more information about what you are doing and what the question is.
     
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