diff --git a/FChk/Gaussian03/dvb_gopt_qchem.fchk b/FChk/Gaussian03/dvb_gopt_qchem.fchk new file mode 100644 index 0000000..769c124 --- /dev/null +++ b/FChk/Gaussian03/dvb_gopt_qchem.fchk @@ -0,0 +1,1593 @@ +dvb +FOpt RB3LYP STO-3G +Number of atoms I 20 +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Number of basis functions I 60 +Number of independant functions I 60 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Info1-9 I N= 9 + 27 27 0 0 0 110 + 2 18 -501 +Num ILSW I 100 +ILSW I N= 100 + 0 0 0 0 2 0 + 0 0 0 0 402 200000 + 0 0 -1 0 0 0 + 0 800000 0 0 1 0 + 1 0 0 0 1000000 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 0 1 720000 810000 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Number of contracted shells I 30 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Number of primitive shells I 90 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Virial Ratio R 2.017190628997003E+00 +SCF Energy R -3.823082690019474E+02 +Total Energy R -3.823082690019474E+02 +RMS Force R 1.665634929867660E-05 +RMS Density R 2.811897743874517E-09 +Atomic numbers I N= 20 + 6 6 6 6 6 6 + 1 1 1 1 6 6 + 1 1 1 6 6 1 + 1 1 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 60 + 2.32630922E+00 1.39602929E+00 0.00000000E+00 -5.18599300E-02 2.64897352E+00 + 0.00000000E+00 -2.32630922E+00 1.28970371E+00 0.00000000E+00 -2.32630922E+00 + -1.39602929E+00 0.00000000E+00 5.18599300E-02 -2.64897352E+00 0.00000000E+00 + 2.32630922E+00 -1.28970371E+00 0.00000000E+00 -9.69425007E-02 4.72461368E+00 + 0.00000000E+00 -4.12688253E+00 2.31922769E+00 0.00000000E+00 9.69425007E-02 + -4.72461368E+00 0.00000000E+00 4.12688253E+00 -2.31922769E+00 0.00000000E+00 + -4.69870402E+00 -2.93893907E+00 0.00000000E+00 -7.08011302E+00 -2.05428973E+00 + 0.00000000E+00 -4.38801409E+00 -4.99511254E+00 0.00000000E+00 -8.70371040E+00 + -3.34085118E+00 0.00000000E+00 -7.51985709E+00 -3.04181754E-02 0.00000000E+00 + 4.69870402E+00 2.93893907E+00 0.00000000E+00 7.08011302E+00 2.05428973E+00 + 0.00000000E+00 4.38801409E+00 4.99511254E+00 0.00000000E+00 8.70371040E+00 + 3.34085118E+00 0.00000000E+00 7.51985709E+00 3.04181754E-02 0.00000000E+00 +Int Atom Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Force Field I 0 +MM charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 20 + 12 12 12 12 12 12 + 1 1 1 1 12 12 + 1 1 1 12 12 1 + 1 1 +Real atomic weights R N= 20 + 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 + 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 +Atom residue info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom fragment info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom residue num I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Nuclear spins I N= 20 + 0 0 0 0 0 0 + 1 1 1 1 0 0 + 1 1 1 0 0 1 + 1 1 +Nuclear ZEff R N= 20 + -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 + -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear QMom R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 +MicOpt I N= 20 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 +Constraint Structure R N= 60 + 2.28298303E+00 1.31791169E+00 0.00000000E+00 -4.44595553E-04 2.63583936E+00 + 0.00000000E+00 -2.28298303E+00 1.31806449E+00 0.00000000E+00 -2.28298303E+00 + -1.31791169E+00 0.00000000E+00 4.44595553E-04 -2.63583936E+00 0.00000000E+00 + 2.28298303E+00 -1.31806449E+00 0.00000000E+00 -2.76116384E-05 4.71388636E+00 + 0.00000000E+00 -4.08288061E+00 2.35673896E+00 0.00000000E+00 2.76116384E-05 + -4.71388636E+00 0.00000000E+00 4.08288061E+00 -2.35673896E+00 0.00000000E+00 + -4.80339995E+00 -2.77338565E+00 0.00000000E+00 -7.02997501E+00 -1.62426238E+00 + 0.00000000E+00 -4.60736605E+00 -4.83952311E+00 0.00000000E+00 -8.82759658E+00 + -2.66153613E+00 0.00000000E+00 -7.22600891E+00 4.41875102E-01 0.00000000E+00 + 4.80339995E+00 2.77338565E+00 0.00000000E+00 7.02997501E+00 1.62426238E+00 + 0.00000000E+00 4.60736605E+00 4.83952311E+00 0.00000000E+00 8.82759658E+00 + 2.66153613E+00 0.00000000E+00 7.22600891E+00 -4.41875102E-01 0.00000000E+00 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 20 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 +Atom Modifiers I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Int Atom Modified Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Link Atoms I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom Modified MM Charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Link Distances R N= 80 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +MxBond I 3 +NBond I N= 20 + 3 3 3 3 3 3 + 1 1 1 1 3 3 + 1 1 1 3 3 1 + 1 1 +IBond I N= 60 + 2 6 16 1 3 7 + 2 4 8 3 5 11 + 4 6 9 1 5 10 + 2 0 0 3 0 0 + 5 0 0 6 0 0 + 4 12 13 11 14 15 + 11 0 0 12 0 0 + 12 0 0 1 17 18 + 16 19 20 16 0 0 + 17 0 0 17 0 0 +RBond R N= 60 + 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 + 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 + 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 + 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 -1 + 0 0 0 0 0 -1 + 0 -1 0 0 0 0 + -1 0 -1 0 0 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 6 + 7 8 9 10 11 11 + 12 12 13 14 15 16 + 16 17 17 18 19 20 +Primitive exponents R N= 90 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 + 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 +Contraction coefficients R N= 90 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Coordinates of each shell R N= 90 + 2.32630922E+00 1.39602929E+00 0.00000000E+00 2.32630922E+00 1.39602929E+00 + 0.00000000E+00 -5.18599300E-02 2.64897352E+00 0.00000000E+00 -5.18599300E-02 + 2.64897352E+00 0.00000000E+00 -2.32630922E+00 1.28970371E+00 0.00000000E+00 + -2.32630922E+00 1.28970371E+00 0.00000000E+00 -2.32630922E+00 -1.39602929E+00 + 0.00000000E+00 -2.32630922E+00 -1.39602929E+00 0.00000000E+00 5.18599300E-02 + -2.64897352E+00 0.00000000E+00 5.18599300E-02 -2.64897352E+00 0.00000000E+00 + 2.32630922E+00 -1.28970371E+00 0.00000000E+00 2.32630922E+00 -1.28970371E+00 + 0.00000000E+00 -9.69425007E-02 4.72461368E+00 0.00000000E+00 -4.12688253E+00 + 2.31922769E+00 0.00000000E+00 9.69425007E-02 -4.72461368E+00 0.00000000E+00 + 4.12688253E+00 -2.31922769E+00 0.00000000E+00 -4.69870402E+00 -2.93893907E+00 + 0.00000000E+00 -4.69870402E+00 -2.93893907E+00 0.00000000E+00 -7.08011302E+00 + -2.05428973E+00 0.00000000E+00 -7.08011302E+00 -2.05428973E+00 0.00000000E+00 + -4.38801409E+00 -4.99511254E+00 0.00000000E+00 -8.70371040E+00 -3.34085118E+00 + 0.00000000E+00 -7.51985709E+00 -3.04181754E-02 0.00000000E+00 4.69870402E+00 + 2.93893907E+00 0.00000000E+00 4.69870402E+00 2.93893907E+00 0.00000000E+00 + 7.08011302E+00 2.05428973E+00 0.00000000E+00 7.08011302E+00 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0.00000000E+00 -9.69425007E-02 4.72461368E+00 + 0.00000000E+00 -4.12688253E+00 2.31922769E+00 0.00000000E+00 9.69425007E-02 + -4.72461368E+00 0.00000000E+00 4.12688253E+00 -2.31922769E+00 0.00000000E+00 + -4.69870402E+00 -2.93893907E+00 0.00000000E+00 -7.08011302E+00 -2.05428973E+00 + 0.00000000E+00 -4.38801409E+00 -4.99511254E+00 0.00000000E+00 -8.70371040E+00 + -3.34085118E+00 0.00000000E+00 -7.51985709E+00 -3.04181754E-02 0.00000000E+00 + 4.69870402E+00 2.93893907E+00 0.00000000E+00 7.08011302E+00 2.05428973E+00 + 0.00000000E+00 4.38801409E+00 4.99511254E+00 0.00000000E+00 8.70371040E+00 + 3.34085118E+00 0.00000000E+00 7.51985709E+00 3.04181754E-02 0.00000000E+00 +Opt point 1 Gradient at each geome R N= 300 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -8.79874142E-03 -3.37260314E-03 0.00000000E+00 5.10229198E-03 5.15599085E-03 + 0.00000000E+00 -7.08866694E-03 1.34184052E-04 0.00000000E+00 8.79874142E-03 + 3.37260314E-03 0.00000000E+00 -5.10229198E-03 -5.15599085E-03 0.00000000E+00 + 7.08866694E-03 -1.34184052E-04 0.00000000E+00 7.20038240E-05 -5.65572165E-04 + 0.00000000E+00 2.66686327E-03 -5.41349509E-04 0.00000000E+00 -7.20038240E-05 + 5.65572165E-04 0.00000000E+00 -2.66686327E-03 5.41349509E-04 0.00000000E+00 + -8.14539215E-03 -6.21455363E-03 0.00000000E+00 2.98104434E-04 8.16911692E-04 + 0.00000000E+00 1.39791110E-03 8.52305667E-04 0.00000000E+00 -1.19453136E-03 + 1.27657789E-03 0.00000000E+00 -1.16957814E-03 -2.21994365E-03 0.00000000E+00 + 8.14539215E-03 6.21455363E-03 0.00000000E+00 -2.98104434E-04 -8.16911692E-04 + 0.00000000E+00 -1.39791110E-03 -8.52305667E-04 0.00000000E+00 1.19453136E-03 + -1.27657789E-03 0.00000000E+00 1.16957814E-03 2.21994365E-03 0.00000000E+00 + 1.95277198E-03 5.04215784E-04 0.00000000E+00 1.05879103E-03 1.61531986E-03 + 0.00000000E+00 -1.52733975E-03 -4.66243590E-04 0.00000000E+00 -1.95277198E-03 + -5.04215784E-04 0.00000000E+00 -1.05879103E-03 -1.61531986E-03 0.00000000E+00 + 1.52733975E-03 4.66243590E-04 0.00000000E+00 -2.57235703E-04 -5.07432314E-05 + 0.00000000E+00 -2.95281476E-04 3.87341527E-04 0.00000000E+00 2.57235703E-04 + 5.07432314E-05 0.00000000E+00 2.95281476E-04 -3.87341527E-04 0.00000000E+00 + 6.62151780E-04 1.44381341E-03 0.00000000E+00 1.23672447E-03 -4.95976553E-04 + 0.00000000E+00 7.33170807E-04 -1.69247517E-04 0.00000000E+00 -1.29636508E-04 + 1.04029603E-04 0.00000000E+00 -3.00294119E-04 4.13160256E-04 0.00000000E+00 + -6.62151780E-04 -1.44381341E-03 0.00000000E+00 -1.23672447E-03 4.95976553E-04 + 0.00000000E+00 -7.33170807E-04 1.69247517E-04 0.00000000E+00 1.29636508E-04 + -1.04029603E-04 0.00000000E+00 3.00294119E-04 -4.13160256E-04 0.00000000E+00 + 2.01687252E-04 -2.17189051E-04 0.00000000E+00 -1.75452503E-04 -1.68545247E-04 + 0.00000000E+00 2.62493112E-04 -4.64621498E-05 0.00000000E+00 -2.01687252E-04 + 2.17189051E-04 0.00000000E+00 1.75452503E-04 1.68545247E-04 0.00000000E+00 + -2.62493112E-04 4.64621498E-05 0.00000000E+00 4.64465520E-06 5.65364236E-06 + 0.00000000E+00 -4.33130329E-05 2.23362627E-06 0.00000000E+00 -4.64465520E-06 + -5.65364237E-06 0.00000000E+00 4.33130329E-05 -2.23362627E-06 0.00000000E+00 + 7.68665608E-05 5.90204662E-05 0.00000000E+00 -2.54981904E-05 -2.19866448E-04 + 0.00000000E+00 -7.16436646E-05 1.87563004E-05 0.00000000E+00 -3.21175648E-05 + 1.15666804E-05 0.00000000E+00 2.67242034E-05 2.82370721E-05 0.00000000E+00 + -7.68665608E-05 -5.90204662E-05 0.00000000E+00 2.54981904E-05 2.19866448E-04 + 0.00000000E+00 7.16436646E-05 -1.87563004E-05 0.00000000E+00 3.21175648E-05 + -1.15666804E-05 0.00000000E+00 -2.67242034E-05 -2.82370721E-05 0.00000000E+00 + 4.93179596E-05 -1.04509268E-05 0.00000000E+00 -3.34806033E-05 1.38442899E-05 + 0.00000000E+00 1.38059328E-05 2.31358983E-05 0.00000000E+00 -4.93179597E-05 + 1.04509268E-05 0.00000000E+00 3.34806033E-05 -1.38442900E-05 0.00000000E+00 + -1.38059329E-05 -2.31358983E-05 0.00000000E+00 2.96072932E-06 1.79422105E-06 + 0.00000000E+00 1.33106082E-05 -7.46531423E-06 0.00000000E+00 -2.96072932E-06 + -1.79422104E-06 0.00000000E+00 -1.33106082E-05 7.46531422E-06 0.00000000E+00 + 3.81803783E-05 -2.69640508E-05 0.00000000E+00 -3.32029711E-05 -7.09219605E-07 + 0.00000000E+00 3.40466946E-06 -7.30569555E-06 0.00000000E+00 8.48349882E-06 + 7.41579701E-06 0.00000000E+00 2.58530824E-06 -3.43582253E-06 0.00000000E+00 + -3.81803782E-05 2.69640508E-05 0.00000000E+00 3.32029711E-05 7.09219618E-07 + 0.00000000E+00 -3.40466944E-06 7.30569555E-06 0.00000000E+00 -8.48349882E-06 + -7.41579701E-06 0.00000000E+00 -2.58530823E-06 3.43582252E-06 0.00000000E+00 +Optimization Number of geometries I N= 1 + 5 diff --git a/FChk/Gaussian03/dvb_gopt_qchem.in b/FChk/Gaussian03/dvb_gopt_qchem.in new file mode 100644 index 0000000..13e7ff1 --- /dev/null +++ b/FChk/Gaussian03/dvb_gopt_qchem.in @@ -0,0 +1,27 @@ +%chk=dvb_gopt_qchem.chk +#p b3lyp/sto-3g opt + +dvb + +0 1 +C 0.27867948 -1.36683162 0.00000000 +C 1.32303041 -0.44173575 0.00000000 +C 1.04434506 0.92484978 0.00000000 +C -0.27867948 1.36683162 0.00000000 +C -1.32303041 0.44173575 0.00000000 +C -1.04434506 -0.92484978 0.00000000 +H 2.36595443 -0.79037726 0.00000000 +H 1.86746094 1.65407997 0.00000000 +H -2.36595443 0.79037726 0.00000000 +H -1.86746094 -1.65407997 0.00000000 +C -0.58659169 2.87589931 0.00000000 +C 0.36350188 3.80076420 0.00000000 +H -1.65647768 3.12394312 0.00000000 +H 0.14429560 4.87693235 0.00000000 +H 1.43338788 3.55272039 0.00000000 +C 0.58659169 -2.87589931 0.00000000 +C -0.36350188 -3.80076420 0.00000000 +H 1.65647768 -3.12394312 0.00000000 +H -0.14429560 -4.87693235 0.00000000 +H -1.43338788 -3.55272039 0.00000000 + diff --git a/FChk/Gaussian03/dvb_gopt_qchem.out b/FChk/Gaussian03/dvb_gopt_qchem.out new file mode 100644 index 0000000..f0c1588 --- /dev/null +++ b/FChk/Gaussian03/dvb_gopt_qchem.out @@ -0,0 +1,3262 @@ + Entering Gaussian System, Link 0=g03 + Initial command: + /home/eric/data/opt/apps/gaussian/g03E.01/g03/l1.exe /tmp/Gau-2151429.inp -scrdir=/tmp/ + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g03E.01/g03/l1.exe PID= 2151431. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. + All Rights Reserved. + + This is the Gaussian(R) 03 program. It is based on the + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 03, Revision E.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, + K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, + V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, + G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, + R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, + H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, + V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, + O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, + J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, + J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, + I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, + C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, + B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, + Gaussian, Inc., Wallingford CT, 2004. + + ****************************************** + Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 + 29-Jun-2025 + ****************************************** + %chk=dvb_gopt_qchem.chk + ------------------- + #p b3lyp/sto-3g opt + ------------------- + 1/14=-1,18=20,26=3,38=1/1,3; + 2/9=110,17=6,18=5,40=1/2; + 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/14=-1,18=20/3(3); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99//99; + 2/9=110/2; + 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/14=-1,18=20/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sun Jun 29 23:37:24 2025, MaxMem= 0 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l101.exe) + --- + dvb + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.27868 -1.36683 0. + C 1.32303 -0.44174 0. + C 1.04435 0.92485 0. + C -0.27868 1.36683 0. + C -1.32303 0.44174 0. + C -1.04435 -0.92485 0. + H 2.36595 -0.79038 0. + H 1.86746 1.65408 0. + H -2.36595 0.79038 0. + H -1.86746 -1.65408 0. + C -0.58659 2.8759 0. + C 0.3635 3.80076 0. + H -1.65648 3.12394 0. + H 0.1443 4.87693 0. + H 1.43339 3.55272 0. + C 0.58659 -2.8759 0. + C -0.3635 -3.80076 0. + H 1.65648 -3.12394 0. + H -0.1443 -4.87693 0. + H -1.43339 -3.55272 0. + + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 1 1 12 12 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Sun Jun 29 23:37:24 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3949 estimate D2E/DX2 ! + ! R3 R(1,16) 1.5402 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! + ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! + ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! + ! R9 R(4,11) 1.5402 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3947 estimate D2E/DX2 ! + ! R11 R(5,9) 1.0997 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0997 estimate D2E/DX2 ! + ! R13 R(11,12) 1.3259 estimate D2E/DX2 ! + ! R14 R(11,13) 1.0983 estimate D2E/DX2 ! + ! R15 R(12,14) 1.0983 estimate D2E/DX2 ! + ! R16 R(12,15) 1.0983 estimate D2E/DX2 ! + ! R17 R(16,17) 1.3259 estimate D2E/DX2 ! + ! R18 R(16,18) 1.0983 estimate D2E/DX2 ! + ! R19 R(17,19) 1.0983 estimate D2E/DX2 ! + ! R20 R(17,20) 1.0983 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9923 estimate D2E/DX2 ! + ! A2 A(2,1,16) 120.0024 estimate D2E/DX2 ! + ! A3 A(6,1,16) 120.0053 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! + ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! + ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.9991 estimate D2E/DX2 ! + ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! + ! A9 A(4,3,8) 119.9881 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.9923 estimate D2E/DX2 ! + ! A11 A(3,4,11) 120.0053 estimate D2E/DX2 ! + ! A12 A(5,4,11) 120.0024 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.0086 estimate D2E/DX2 ! + ! A14 A(4,5,9) 119.9808 estimate D2E/DX2 ! + ! A15 A(6,5,9) 120.0106 estimate D2E/DX2 ! + ! A16 A(1,6,5) 119.9991 estimate D2E/DX2 ! + ! A17 A(1,6,10) 119.9881 estimate D2E/DX2 ! + ! A18 A(5,6,10) 120.0128 estimate D2E/DX2 ! + ! A19 A(4,11,12) 122.6967 estimate D2E/DX2 ! + ! A20 A(4,11,13) 114.5853 estimate D2E/DX2 ! + ! A21 A(12,11,13) 122.718 estimate D2E/DX2 ! + ! A22 A(11,12,14) 122.7159 estimate D2E/DX2 ! + ! A23 A(11,12,15) 122.718 estimate D2E/DX2 ! + ! A24 A(14,12,15) 114.5661 estimate D2E/DX2 ! + ! A25 A(1,16,17) 122.6967 estimate D2E/DX2 ! + ! A26 A(1,16,18) 114.5853 estimate D2E/DX2 ! + ! A27 A(17,16,18) 122.718 estimate D2E/DX2 ! + ! A28 A(16,17,19) 122.7159 estimate D2E/DX2 ! + ! A29 A(16,17,20) 122.718 estimate D2E/DX2 ! + ! A30 A(19,17,20) 114.5661 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! + ! D2 D(6,1,2,7) 180.0 estimate D2E/DX2 ! + ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! + ! D4 D(16,1,2,7) 0.0 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! + ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! + ! D8 D(16,1,6,10) 0.0 estimate D2E/DX2 ! + ! D9 D(2,1,16,17) 180.0 estimate D2E/DX2 ! + ! D10 D(2,1,16,18) 0.0 estimate D2E/DX2 ! + ! D11 D(6,1,16,17) 0.0 estimate D2E/DX2 ! + ! D12 D(6,1,16,18) 180.0 estimate D2E/DX2 ! + ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! + ! D15 D(7,2,3,4) 180.0 estimate D2E/DX2 ! + ! D16 D(7,2,3,8) 0.0 estimate D2E/DX2 ! + ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D18 D(2,3,4,11) 180.0 estimate D2E/DX2 ! + ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! + ! D20 D(8,3,4,11) 0.0 estimate D2E/DX2 ! + ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! + ! D22 D(3,4,5,9) 180.0 estimate D2E/DX2 ! + ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! + ! D24 D(11,4,5,9) 0.0 estimate D2E/DX2 ! + ! D25 D(3,4,11,12) 0.0 estimate D2E/DX2 ! + ! D26 D(3,4,11,13) 180.0 estimate D2E/DX2 ! + ! D27 D(5,4,11,12) 180.0 estimate D2E/DX2 ! + ! D28 D(5,4,11,13) 0.0 estimate D2E/DX2 ! + ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! + ! D30 D(4,5,6,10) 180.0 estimate D2E/DX2 ! + ! D31 D(9,5,6,1) 180.0 estimate D2E/DX2 ! + ! D32 D(9,5,6,10) 0.0 estimate D2E/DX2 ! + ! D33 D(4,11,12,14) 180.0 estimate D2E/DX2 ! + ! D34 D(4,11,12,15) 0.0 estimate D2E/DX2 ! + ! D35 D(13,11,12,14) 0.0 estimate D2E/DX2 ! + ! D36 D(13,11,12,15) 180.0 estimate D2E/DX2 ! + ! D37 D(1,16,17,19) 180.0 estimate D2E/DX2 ! + ! D38 D(1,16,17,20) 0.0 estimate D2E/DX2 ! + ! D39 D(18,16,17,19) 0.0 estimate D2E/DX2 ! + ! D40 D(18,16,17,20) 180.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 100 maximum allowed number of steps= 120. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:24 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.278679 -1.366832 0.000000 + 2 6 0 1.323030 -0.441736 0.000000 + 3 6 0 1.044345 0.924850 0.000000 + 4 6 0 -0.278679 1.366832 0.000000 + 5 6 0 -1.323030 0.441736 0.000000 + 6 6 0 -1.044345 -0.924850 0.000000 + 7 1 0 2.365954 -0.790377 0.000000 + 8 1 0 1.867461 1.654080 0.000000 + 9 1 0 -2.365954 0.790377 0.000000 + 10 1 0 -1.867461 -1.654080 0.000000 + 11 6 0 -0.586592 2.875899 0.000000 + 12 6 0 0.363502 3.800764 0.000000 + 13 1 0 -1.656478 3.123943 0.000000 + 14 1 0 0.144296 4.876932 0.000000 + 15 1 0 1.433388 3.552720 0.000000 + 16 6 0 0.586592 -2.875899 0.000000 + 17 6 0 -0.363502 -3.800764 0.000000 + 18 1 0 1.656478 -3.123943 0.000000 + 19 1 0 -0.144296 -4.876932 0.000000 + 20 1 0 -1.433388 -3.552720 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395160 0.000000 + 3 C 2.416205 1.394712 0.000000 + 4 C 2.789904 2.415862 1.394899 0.000000 + 5 C 2.415862 2.789652 2.416168 1.395160 0.000000 + 6 C 1.394899 2.416168 2.789985 2.416205 1.394712 + 7 H 2.165414 1.099655 2.165330 3.412864 3.889307 + 8 H 3.413229 2.165375 1.099680 2.165278 3.413065 + 9 H 3.412864 3.889307 3.412950 2.165414 1.099655 + 10 H 2.165278 3.413065 3.889665 3.413229 2.165375 + 11 C 4.330065 3.827971 2.542941 1.540161 2.543127 + 12 C 5.168292 4.349655 2.955407 2.517226 3.758652 + 13 H 4.889979 4.646669 3.482880 2.232883 2.702855 + 14 H 6.245210 5.447719 4.053276 3.535494 4.671618 + 15 H 5.053251 3.995980 2.656512 2.776560 4.156449 + 16 C 1.540161 2.543127 3.828215 4.330065 3.827971 + 17 C 2.517226 3.758652 4.930868 5.168292 4.349655 + 18 H 2.232883 2.702855 4.094805 4.889979 4.646669 + 19 H 3.535494 4.671618 5.922292 6.245210 5.447719 + 20 H 2.776560 4.156449 5.117401 5.053251 3.995980 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412950 0.000000 + 8 H 3.889665 2.494768 0.000000 + 9 H 2.165330 4.988962 4.320624 0.000000 + 10 H 1.099680 4.320624 4.989345 2.494768 0.000000 + 11 C 3.828215 4.707347 2.741390 2.741447 4.707583 + 12 C 4.930868 5.008832 2.621096 4.063540 5.893430 + 13 H 4.094805 5.612652 3.818199 2.439034 4.782679 + 14 H 5.922292 6.087213 3.654597 4.795966 6.833834 + 15 H 5.117401 4.442092 1.947628 4.697397 6.164931 + 16 C 2.542941 2.741447 4.707583 4.707347 2.741390 + 17 C 2.955407 4.063540 5.893430 5.008832 2.621096 + 18 H 3.482880 2.439034 4.782679 5.612652 3.818199 + 19 H 4.053276 4.795966 6.833834 6.087213 3.654597 + 20 H 2.656512 4.697397 6.164931 4.442092 1.947628 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.325916 0.000000 + 13 H 1.098263 2.130353 0.000000 + 14 H 2.130336 1.098266 2.513117 0.000000 + 15 H 2.130353 1.098263 3.119474 1.848052 0.000000 + 16 C 5.870225 6.680390 6.405425 7.765438 6.484151 + 17 C 6.680390 7.636214 7.044385 8.692541 7.569845 + 18 H 6.405425 7.044385 7.071899 8.142524 6.680390 + 19 H 7.765438 8.692541 8.142524 9.758133 8.576021 + 20 H 6.484151 7.569845 6.680390 8.576021 7.661964 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.325916 0.000000 + 18 H 1.098263 2.130353 0.000000 + 19 H 2.130336 1.098266 2.513117 0.000000 + 20 H 2.130353 1.098263 3.119474 1.848052 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.208103 0.697409 0.000000 + 2 6 0 -0.000235 1.394826 0.000000 + 3 6 0 -1.208103 0.697490 0.000000 + 4 6 0 -1.208103 -0.697409 0.000000 + 5 6 0 0.000235 -1.394826 0.000000 + 6 6 0 1.208103 -0.697490 0.000000 + 7 1 0 -0.000015 2.494481 0.000000 + 8 1 0 -2.160567 1.247133 0.000000 + 9 1 0 0.000015 -2.494481 0.000000 + 10 1 0 2.160567 -1.247133 0.000000 + 11 6 0 -2.541850 -1.467612 0.000000 + 12 6 0 -3.720103 -0.859523 0.000000 + 13 1 0 -2.438113 -2.560965 0.000000 + 14 1 0 -4.671363 -1.408424 0.000000 + 15 1 0 -3.823839 0.233830 0.000000 + 16 6 0 2.541850 1.467612 0.000000 + 17 6 0 3.720103 0.859523 0.000000 + 18 1 0 2.438113 2.560965 0.000000 + 19 1 0 4.671363 1.408424 0.000000 + 20 1 0 3.823839 -0.233830 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6160103 0.7067289 0.6128927 + Leave Link 202 at Sun Jun 29 23:37:24 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 450.0061360697 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:24 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:25 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:25 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.337589860406 + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:37:25 2025, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.214609164278 + DIIS: error= 2.59D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.214609164278 IErMin= 1 ErrMin= 2.59D-02 + ErrMax= 2.59D-02 EMaxC= 1.00D-01 BMatC= 5.87D-02 BMatP= 5.87D-02 + IDIUse=3 WtCom= 7.41D-01 WtEn= 2.59D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + GapD= 0.209 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=9.84D-03 MaxDP=1.17D-01 OVMax= 1.79D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -382.262128166853 Delta-E= -0.047519002575 Rises=F Damp=T + DIIS: error= 5.83D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.262128166853 IErMin= 2 ErrMin= 5.83D-03 + ErrMax= 5.83D-03 EMaxC= 1.00D-01 BMatC= 3.65D-03 BMatP= 5.87D-02 + IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02 + Coeff-Com: -0.261D+00 0.126D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.246D+00 0.125D+01 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.99D-03 MaxDP=2.85D-02 DE=-4.75D-02 OVMax= 3.41D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.297869147590 Delta-E= -0.035740980737 Rises=F Damp=F + DIIS: error= 6.94D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.297869147590 IErMin= 2 ErrMin= 5.83D-03 + ErrMax= 6.94D-03 EMaxC= 1.00D-01 BMatC= 1.96D-03 BMatP= 3.65D-03 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.94D-02 + Coeff-Com: -0.167D+00 0.734D+00 0.432D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.155D+00 0.683D+00 0.472D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.14D-03 MaxDP=2.82D-02 DE=-3.57D-02 OVMax= 2.13D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.300121968550 Delta-E= -0.002252820961 Rises=F Damp=F + DIIS: error= 2.16D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300121968550 IErMin= 4 ErrMin= 2.16D-03 + ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.96D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 + Coeff-Com: -0.538D-02 0.217D-01 0.234D+00 0.750D+00 + Coeff-En: 0.000D+00 0.000D+00 0.809D-01 0.919D+00 + Coeff: -0.527D-02 0.213D-01 0.230D+00 0.754D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.80D-04 MaxDP=7.08D-03 DE=-2.25D-03 OVMax= 5.80D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -382.300340058848 Delta-E= -0.000218090298 Rises=F Damp=F + DIIS: error= 2.53D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300340058848 IErMin= 5 ErrMin= 2.53D-04 + ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 1.77D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 + Coeff-Com: -0.163D-03-0.182D-03 0.119D+00 0.413D+00 0.468D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.163D-03-0.182D-03 0.119D+00 0.412D+00 0.470D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.31D-05 MaxDP=6.24D-04 DE=-2.18D-04 OVMax= 5.20D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -382.300345130044 Delta-E= -0.000005071196 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300345130044 IErMin= 6 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 4.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-03-0.505D-03 0.966D-02 0.324D-01 0.668D-01 0.892D+00 + Coeff: 0.123D-03-0.505D-03 0.966D-02 0.324D-01 0.668D-01 0.892D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.83D-06 MaxDP=3.60D-05 DE=-5.07D-06 OVMax= 6.89D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -382.300253122445 Delta-E= 0.000092007600 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300253122445 IErMin= 1 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 2.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.83D-06 MaxDP=3.60D-05 DE= 9.20D-05 OVMax= 4.49D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.300253127051 Delta-E= -0.000000004607 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300253127051 IErMin= 2 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 2.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D+00 0.675D+00 + Coeff: 0.325D+00 0.675D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=9.90D-07 MaxDP=1.49D-05 DE=-4.61D-09 OVMax= 8.41D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.300253128055 Delta-E= -0.000000001004 Rises=F Damp=F + DIIS: error= 2.59D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300253128055 IErMin= 3 ErrMin= 2.59D-06 + ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.737D-02 0.314D+00 0.694D+00 + Coeff: -0.737D-02 0.314D+00 0.694D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=3.41D-07 MaxDP=6.16D-06 DE=-1.00D-09 OVMax= 8.89D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -382.300253128321 Delta-E= -0.000000000266 Rises=F Damp=F + DIIS: error= 3.85D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300253128321 IErMin= 4 ErrMin= 3.85D-07 + ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 2.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-01 0.135D+00 0.348D+00 0.529D+00 + Coeff: -0.130D-01 0.135D+00 0.348D+00 0.529D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=7.46D-08 MaxDP=8.92D-07 DE=-2.66D-10 OVMax= 5.18D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.300253128334 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.90D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300253128334 IErMin= 5 ErrMin= 1.90D-08 + ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 2.14D-14 BMatP= 1.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.723D-03 0.183D-02 0.142D-01 0.327D-01 0.952D+00 + Coeff: -0.723D-03 0.183D-02 0.142D-01 0.327D-01 0.952D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=5.05D-09 MaxDP=6.58D-08 DE=-1.34D-11 OVMax= 1.13D-07 + + SCF Done: E(RB+HF-LYP) = -382.300253128 A.U. after 11 cycles + Convg = 0.5048D-08 -V/T = 2.0167 + S**2 = 0.0000 + KE= 3.760297858291D+02 PE=-1.784698716902D+03 EE= 5.763625418750D+02 + Leave Link 502 at Sun Jun 29 23:37:27 2025, MaxMem= 6291456 cpu: 2.2 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l601.exe) + Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01795 -10.01788 -10.00754 -10.00754 -10.00665 + Alpha occ. eigenvalues -- -10.00662 -10.00559 -10.00548 -9.99193 -9.99193 + Alpha occ. eigenvalues -- -0.81796 -0.75504 -0.72068 -0.70413 -0.67021 + Alpha occ. eigenvalues -- -0.58511 -0.56058 -0.53191 -0.51212 -0.46191 + Alpha occ. eigenvalues -- -0.43853 -0.41040 -0.39959 -0.39711 -0.37550 + Alpha occ. eigenvalues -- -0.35777 -0.34896 -0.33016 -0.30527 -0.29544 + Alpha occ. eigenvalues -- -0.28089 -0.26315 -0.21604 -0.19752 -0.16006 + Alpha virt. eigenvalues -- 0.04958 0.09073 0.11645 0.18147 0.28032 + Alpha virt. eigenvalues -- 0.31923 0.32955 0.36540 0.37027 0.41287 + Alpha virt. eigenvalues -- 0.41597 0.42156 0.44573 0.46877 0.49587 + Alpha virt. eigenvalues -- 0.53877 0.57055 0.58675 0.61013 0.62652 + Alpha virt. eigenvalues -- 0.64574 0.69281 0.74302 0.80623 0.81603 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.780385 0.500524 -0.029605 -0.012317 -0.029430 0.500966 + 2 C 0.500524 4.806230 0.508294 -0.029430 -0.011748 -0.031087 + 3 C -0.029605 0.508294 4.806999 0.500966 -0.031087 -0.011871 + 4 C -0.012317 -0.029430 0.500966 4.780385 0.500524 -0.029605 + 5 C -0.029430 -0.011748 -0.031087 0.500524 4.806230 0.508294 + 6 C 0.500966 -0.031087 -0.011871 -0.029605 0.508294 4.806999 + 7 H -0.025567 0.388652 -0.025123 0.001439 0.000038 0.001436 + 8 H 0.001432 -0.024991 0.388914 -0.025107 0.001426 0.000038 + 9 H 0.001439 0.000038 0.001436 -0.025567 0.388652 -0.025123 + 10 H -0.025107 0.001426 0.000038 0.001432 -0.024991 0.388914 + 11 C 0.000021 0.000837 -0.025478 0.394478 -0.027176 0.000856 + 12 C 0.000000 0.000033 -0.006226 -0.025466 0.000653 -0.000008 + 13 H -0.000001 -0.000017 0.001008 -0.024484 -0.003009 0.000007 + 14 H 0.000000 0.000000 0.000046 0.001373 -0.000015 0.000000 + 15 H -0.000001 -0.000016 -0.001933 -0.004547 0.000028 -0.000001 + 16 C 0.394478 -0.027176 0.000856 0.000021 0.000837 -0.025478 + 17 C -0.025466 0.000653 -0.000008 0.000000 0.000033 -0.006226 + 18 H -0.024484 -0.003009 0.000007 -0.000001 -0.000017 0.001008 + 19 H 0.001373 -0.000015 0.000000 0.000000 0.000000 0.000046 + 20 H -0.004547 0.000028 -0.000001 -0.000001 -0.000016 -0.001933 + 7 8 9 10 11 12 + 1 C -0.025567 0.001432 0.001439 -0.025107 0.000021 0.000000 + 2 C 0.388652 -0.024991 0.000038 0.001426 0.000837 0.000033 + 3 C -0.025123 0.388914 0.001436 0.000038 -0.025478 -0.006226 + 4 C 0.001439 -0.025107 -0.025567 0.001432 0.394478 -0.025466 + 5 C 0.000038 0.001426 0.388652 -0.024991 -0.027176 0.000653 + 6 C 0.001436 0.000038 -0.025123 0.388914 0.000856 -0.000008 + 7 H 0.587059 -0.003771 0.000002 -0.000035 -0.000016 0.000001 + 8 H -0.003771 0.587090 -0.000035 0.000002 -0.003921 -0.001930 + 9 H 0.000002 -0.000035 0.587059 -0.003771 -0.003911 0.000035 + 10 H -0.000035 0.000002 -0.003771 0.587090 -0.000015 0.000000 + 11 C -0.000016 -0.003921 -0.003911 -0.000015 4.802203 0.598464 + 12 C 0.000001 -0.001930 0.000035 0.000000 0.598464 4.843715 + 13 H 0.000000 0.000037 0.001003 -0.000001 0.386413 -0.025664 + 14 H 0.000000 -0.000025 -0.000002 0.000000 -0.023489 0.386633 + 15 H 0.000005 0.001126 0.000001 0.000000 -0.023984 0.386142 + 16 C -0.003911 -0.000015 -0.000016 -0.003921 0.000000 0.000000 + 17 C 0.000035 0.000000 0.000001 -0.001930 0.000000 0.000000 + 18 H 0.001003 -0.000001 0.000000 0.000037 0.000000 0.000000 + 19 H -0.000002 0.000000 0.000000 -0.000025 0.000000 0.000000 + 20 H 0.000001 0.000000 0.000005 0.001126 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 -0.000001 0.394478 -0.025466 -0.024484 + 2 C -0.000017 0.000000 -0.000016 -0.027176 0.000653 -0.003009 + 3 C 0.001008 0.000046 -0.001933 0.000856 -0.000008 0.000007 + 4 C -0.024484 0.001373 -0.004547 0.000021 0.000000 -0.000001 + 5 C -0.003009 -0.000015 0.000028 0.000837 0.000033 -0.000017 + 6 C 0.000007 0.000000 -0.000001 -0.025478 -0.006226 0.001008 + 7 H 0.000000 0.000000 0.000005 -0.003911 0.000035 0.001003 + 8 H 0.000037 -0.000025 0.001126 -0.000015 0.000000 -0.000001 + 9 H 0.001003 -0.000002 0.000001 -0.000016 0.000001 0.000000 + 10 H -0.000001 0.000000 0.000000 -0.003921 -0.001930 0.000037 + 11 C 0.386413 -0.023489 -0.023984 0.000000 0.000000 0.000000 + 12 C -0.025664 0.386633 0.386142 0.000000 0.000000 0.000000 + 13 H 0.588305 -0.004408 0.002000 0.000000 0.000000 0.000000 + 14 H -0.004408 0.585952 -0.024426 0.000000 0.000000 0.000000 + 15 H 0.002000 -0.024426 0.589052 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 4.802203 0.598464 0.386413 + 17 C 0.000000 0.000000 0.000000 0.598464 4.843715 -0.025664 + 18 H 0.000000 0.000000 0.000000 0.386413 -0.025664 0.588305 + 19 H 0.000000 0.000000 0.000000 -0.023489 0.386633 -0.004408 + 20 H 0.000000 0.000000 0.000000 -0.023984 0.386142 0.002000 + 19 20 + 1 C 0.001373 -0.004547 + 2 C -0.000015 0.000028 + 3 C 0.000000 -0.000001 + 4 C 0.000000 -0.000001 + 5 C 0.000000 -0.000016 + 6 C 0.000046 -0.001933 + 7 H -0.000002 0.000001 + 8 H 0.000000 0.000000 + 9 H 0.000000 0.000005 + 10 H -0.000025 0.001126 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 H 0.000000 0.000000 + 15 H 0.000000 0.000000 + 16 C -0.023489 -0.023984 + 17 C 0.386633 0.386142 + 18 H -0.004408 0.002000 + 19 H 0.585952 -0.024426 + 20 H -0.024426 0.589052 + Mulliken atomic charges: + 1 + 1 C -0.004093 + 2 C -0.079226 + 3 C -0.077231 + 4 C -0.004093 + 5 C -0.079226 + 6 C -0.077231 + 7 H 0.078754 + 8 H 0.079730 + 9 H 0.078754 + 10 H 0.079730 + 11 C -0.075281 + 12 C -0.156382 + 13 H 0.078811 + 14 H 0.078363 + 15 H 0.076554 + 16 C -0.075281 + 17 C -0.156382 + 18 H 0.078811 + 19 H 0.078363 + 20 H 0.076554 + Sum of Mulliken charges= 0.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004093 + 2 C -0.000471 + 3 C 0.002499 + 4 C -0.004093 + 5 C -0.000471 + 6 C 0.002499 + 7 H 0.000000 + 8 H 0.000000 + 9 H 0.000000 + 10 H 0.000000 + 11 C 0.003530 + 12 C -0.001466 + 13 H 0.000000 + 14 H 0.000000 + 15 H 0.000000 + 16 C 0.003530 + 17 C -0.001466 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of Mulliken charges= 0.00000 + Electronic spatial extent (au): = 1815.7757 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.8150 YY= -50.2925 ZZ= -58.5742 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4122 YY= 2.9347 ZZ= -5.3470 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1664.3045 YYYY= -475.3457 ZZZZ= -47.5456 XXXY= -220.2417 + XXXZ= 0.0000 YYYX= -221.7717 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -358.9673 XXZZ= -328.1119 YYZZ= -100.7347 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -85.5625 + N-N= 4.500061360697D+02 E-N=-1.784698715274D+03 KE= 3.760297858291D+02 + Symmetry AG KE= 1.814872932902D+02 + Symmetry BG KE= 7.819651367517D+00 + Symmetry AU KE= 4.680625564438D+00 + Symmetry BU KE= 1.820422156069D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:37:27 2025, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:27 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:27 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-8.79296636D-14-1.59872116D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008599114 -0.050677110 0.000000000 + 2 6 0.019242147 0.006174198 0.000000000 + 3 6 0.019931428 -0.001547358 0.000000000 + 4 6 -0.008599114 0.050677110 0.000000000 + 5 6 -0.019242147 -0.006174198 0.000000000 + 6 6 -0.019931428 0.001547358 0.000000000 + 7 1 -0.001344322 -0.000187381 0.000000000 + 8 1 -0.001457210 -0.003440604 0.000000000 + 9 1 0.001344322 0.000187381 0.000000000 + 10 1 0.001457210 0.003440604 0.000000000 + 11 6 -0.004622021 -0.039244757 0.000000000 + 12 6 0.013019312 0.023322968 0.000000000 + 13 1 -0.000324799 0.002985724 0.000000000 + 14 1 -0.001996350 -0.001522151 0.000000000 + 15 1 -0.002850424 0.000207407 0.000000000 + 16 6 0.004622021 0.039244757 0.000000000 + 17 6 -0.013019312 -0.023322968 0.000000000 + 18 1 0.000324799 -0.002985724 0.000000000 + 19 1 0.001996350 0.001522151 0.000000000 + 20 1 0.002850424 -0.000207407 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050677110 RMS 0.013861725 + Leave Link 716 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.025406160 RMS 0.008125091 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + Eigenvalues --- 0.00235 0.00235 0.01514 0.01617 0.01762 + Eigenvalues --- 0.01762 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 + Eigenvalues --- 0.22982 0.24000 0.25000 0.25000 0.28505 + Eigenvalues --- 0.28505 0.33718 0.33718 0.33720 0.33720 + Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.33875 0.42142 0.42486 0.46432 0.46472 + Eigenvalues --- 0.46477 0.46508 0.60481 0.604811000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.61212062D-02. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.09218062 RMS(Int)= 0.00222065 + Iteration 2 RMS(Cart)= 0.00317248 RMS(Int)= 0.00000212 + Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63647 0.02401 0.00000 0.04998 0.04998 2.68645 + R2 2.63598 0.02541 0.00000 0.05283 0.05283 2.68881 + R3 2.91048 -0.01461 0.00000 -0.04851 -0.04851 2.86197 + R4 2.63562 0.01295 0.00000 0.02691 0.02691 2.66253 + R5 2.07805 -0.00122 0.00000 -0.00344 -0.00344 2.07461 + R6 2.63598 0.02541 0.00000 0.05283 0.05283 2.68881 + R7 2.07809 -0.00337 0.00000 -0.00955 -0.00955 2.06855 + R8 2.63647 0.02401 0.00000 0.04998 0.04998 2.68645 + R9 2.91048 -0.01461 0.00000 -0.04851 -0.04851 2.86197 + R10 2.63562 0.01295 0.00000 0.02691 0.02691 2.66253 + R11 2.07805 -0.00122 0.00000 -0.00344 -0.00344 2.07461 + R12 2.07809 -0.00337 0.00000 -0.00955 -0.00955 2.06855 + R13 2.50562 0.02121 0.00000 0.03416 0.03416 2.53978 + R14 2.07542 0.00099 0.00000 0.00279 0.00279 2.07820 + R15 2.07542 -0.00109 0.00000 -0.00308 -0.00308 2.07234 + R16 2.07542 -0.00282 0.00000 -0.00795 -0.00795 2.06747 + R17 2.50562 0.02121 0.00000 0.03416 0.03416 2.53978 + R18 2.07542 0.00099 0.00000 0.00279 0.00279 2.07820 + R19 2.07542 -0.00109 0.00000 -0.00308 -0.00308 2.07234 + R20 2.07542 -0.00282 0.00000 -0.00795 -0.00795 2.06747 + A1 2.09426 -0.00838 0.00000 -0.03273 -0.03273 2.06153 + A2 2.09444 -0.00689 0.00000 -0.02528 -0.02528 2.06916 + A3 2.09449 0.01528 0.00000 0.05802 0.05802 2.15250 + A4 2.09455 0.00513 0.00000 0.02036 0.02036 2.11490 + A5 2.09406 -0.00320 0.00000 -0.01375 -0.01375 2.08031 + A6 2.09458 -0.00194 0.00000 -0.00661 -0.00661 2.08797 + A7 2.09438 0.00325 0.00000 0.01238 0.01238 2.10676 + A8 2.09462 -0.00330 0.00000 -0.01569 -0.01569 2.07893 + A9 2.09419 0.00005 0.00000 0.00331 0.00331 2.09750 + A10 2.09426 -0.00838 0.00000 -0.03273 -0.03273 2.06153 + A11 2.09449 0.01528 0.00000 0.05802 0.05802 2.15250 + A12 2.09444 -0.00689 0.00000 -0.02528 -0.02528 2.06916 + A13 2.09455 0.00513 0.00000 0.02036 0.02036 2.11490 + A14 2.09406 -0.00320 0.00000 -0.01375 -0.01375 2.08031 + A15 2.09458 -0.00194 0.00000 -0.00661 -0.00661 2.08797 + A16 2.09438 0.00325 0.00000 0.01238 0.01238 2.10676 + A17 2.09419 0.00005 0.00000 0.00331 0.00331 2.09750 + A18 2.09462 -0.00330 0.00000 -0.01569 -0.01569 2.07893 + A19 2.14146 0.01736 0.00000 0.07353 0.07353 2.21499 + A20 1.99989 -0.00574 0.00000 -0.02005 -0.02005 1.97984 + A21 2.14183 -0.01162 0.00000 -0.05348 -0.05348 2.08836 + A22 2.14180 -0.00282 0.00000 -0.01600 -0.01600 2.12580 + A23 2.14183 0.00095 0.00000 0.00540 0.00540 2.14723 + A24 1.99956 0.00187 0.00000 0.01060 0.01060 2.01016 + A25 2.14146 0.01736 0.00000 0.07353 0.07353 2.21499 + A26 1.99989 -0.00574 0.00000 -0.02005 -0.02005 1.97984 + A27 2.14183 -0.01162 0.00000 -0.05348 -0.05348 2.08836 + A28 2.14180 -0.00282 0.00000 -0.01600 -0.01600 2.12580 + A29 2.14183 0.00095 0.00000 0.00540 0.00540 2.14723 + A30 1.99956 0.00187 0.00000 0.01060 0.01060 2.01016 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.025406 0.000450 NO + RMS Force 0.008125 0.000300 NO + Maximum Displacement 0.375990 0.001800 NO + RMS Displacement 0.093026 0.001200 NO + Predicted change in Energy=-8.462287D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.232311 -1.416814 0.000000 + 2 6 0 1.315780 -0.496452 0.000000 + 3 6 0 1.091205 0.894486 0.000000 + 4 6 0 -0.232311 1.416814 0.000000 + 5 6 0 -1.315780 0.496452 0.000000 + 6 6 0 -1.091205 -0.894486 0.000000 + 7 1 0 2.344356 -0.880211 0.000000 + 8 1 0 1.950416 1.572695 0.000000 + 9 1 0 -2.344356 0.880211 0.000000 + 10 1 0 -1.950416 -1.572695 0.000000 + 11 6 0 -0.541825 2.899339 0.000000 + 12 6 0 0.345174 3.909066 0.000000 + 13 1 0 -1.618932 3.121297 0.000000 + 14 1 0 0.026326 4.958326 0.000000 + 15 1 0 1.427851 3.751686 0.000000 + 16 6 0 0.541825 -2.899339 0.000000 + 17 6 0 -0.345174 -3.909066 0.000000 + 18 1 0 1.618932 -3.121297 0.000000 + 19 1 0 -0.026326 -4.958326 0.000000 + 20 1 0 -1.427851 -3.751686 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.421609 0.000000 + 3 C 2.465726 1.408950 0.000000 + 4 C 2.871466 2.461131 1.422856 0.000000 + 5 C 2.461131 2.812643 2.439673 1.421609 0.000000 + 6 C 1.422856 2.439673 2.821937 2.465726 1.408950 + 7 H 2.179146 1.097835 2.172541 3.451888 3.910472 + 8 H 3.448050 2.164286 1.094629 2.188286 3.438944 + 9 H 3.451888 3.910472 3.435590 2.179146 1.097835 + 10 H 2.188286 3.438944 3.916432 3.448050 2.164286 + 11 C 4.385027 3.870671 2.585773 1.514490 2.524455 + 12 C 5.327076 4.511171 3.105520 2.558283 3.795353 + 13 H 4.901178 4.658394 3.507638 2.197267 2.642293 + 14 H 6.378466 5.605113 4.201043 3.550944 4.659353 + 15 H 5.304970 4.249616 2.876964 2.864920 4.257236 + 16 C 1.514490 2.524455 3.833396 4.385027 3.870671 + 17 C 2.558283 3.795353 5.013711 5.327076 4.511171 + 18 H 2.197267 2.642293 4.050309 4.901178 4.658394 + 19 H 3.550944 4.659353 5.958547 6.378466 5.605113 + 20 H 2.864920 4.257236 5.285125 5.304970 4.249616 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.435590 0.000000 + 8 H 3.916432 2.484338 0.000000 + 9 H 2.172541 5.008304 4.350242 0.000000 + 10 H 1.094629 4.350242 5.010985 2.484338 0.000000 + 11 C 3.833396 4.755527 2.823340 2.706658 4.688627 + 12 C 5.013711 5.189788 2.834683 4.050622 5.943017 + 13 H 4.050309 5.632026 3.890811 2.355569 4.705682 + 14 H 5.958547 6.281860 3.894177 4.717113 6.823617 + 15 H 5.285125 4.721699 2.240775 4.740772 6.305690 + 16 C 2.585773 2.706658 4.688627 4.755527 2.823340 + 17 C 3.105520 4.050622 5.943017 5.189788 2.834683 + 18 H 3.507638 2.355569 4.705682 5.632026 3.890811 + 19 H 4.201043 4.717113 6.823617 6.281860 3.894177 + 20 H 2.876964 4.740772 6.305690 4.721699 2.240775 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.343993 0.000000 + 13 H 1.099738 2.116198 0.000000 + 14 H 2.135936 1.096636 2.466080 0.000000 + 15 H 2.146187 1.094055 3.111314 1.849392 0.000000 + 16 C 5.899065 6.811245 6.396634 7.874556 6.709782 + 17 C 6.811245 7.848553 7.144821 8.875171 7.863252 + 18 H 6.396634 7.144821 7.032335 8.235089 6.875638 + 19 H 7.874556 8.875171 8.235089 9.916791 8.830568 + 20 H 6.709782 7.863252 6.875638 8.830568 8.028426 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.343993 0.000000 + 18 H 1.099738 2.116198 0.000000 + 19 H 2.135936 1.096636 2.466080 0.000000 + 20 H 2.146187 1.094055 3.111314 1.849392 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.232614 0.736201 0.000000 + 2 6 0 -0.021230 1.406161 0.000000 + 3 6 0 -1.232614 0.686655 0.000000 + 4 6 0 -1.232614 -0.736201 0.000000 + 5 6 0 0.021230 -1.406161 0.000000 + 6 6 0 1.232614 -0.686655 0.000000 + 7 1 0 -0.041853 2.503802 0.000000 + 8 1 0 -2.178888 1.236908 0.000000 + 9 1 0 0.041853 -2.503802 0.000000 + 10 1 0 2.178888 -1.236908 0.000000 + 11 6 0 -2.498011 -1.568338 0.000000 + 12 6 0 -3.762857 -1.113936 0.000000 + 13 1 0 -2.309067 -2.651724 0.000000 + 14 1 0 -4.621811 -1.795705 0.000000 + 15 1 0 -4.013913 -0.049076 0.000000 + 16 6 0 2.498011 1.568338 0.000000 + 17 6 0 3.762857 1.113936 0.000000 + 18 1 0 2.309067 2.651724 0.000000 + 19 1 0 4.621811 1.795705 0.000000 + 20 1 0 4.013913 0.049076 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6171159 0.6775409 0.5908381 + Leave Link 202 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 444.3623415686 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:29 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:29 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.335973383899 + Leave Link 401 at Sun Jun 29 23:37:29 2025, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.293430181924 + DIIS: error= 1.10D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.293430181924 IErMin= 1 ErrMin= 1.10D-02 + ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 6.88D-03 BMatP= 6.88D-03 + IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=6.97D-03 MaxDP=7.30D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -382.226295117810 Delta-E= 0.067135064114 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 2.20D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -382.293430181924 IErMin= 1 ErrMin= 1.10D-02 + ErrMax= 2.20D-02 EMaxC= 1.00D+00 BMatC= 5.58D-02 BMatP= 6.88D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.899D+00 0.101D+00 + Coeff: 0.899D+00 0.101D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.95D-03 MaxDP=3.51D-02 DE= 6.71D-02 OVMax= 1.33D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.307236437882 Delta-E= -0.080941320071 Rises=F Damp=F + DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.307236437882 IErMin= 3 ErrMin= 1.80D-03 + ErrMax= 1.80D-03 EMaxC= 1.00D+00 BMatC= 2.80D-04 BMatP= 6.88D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.599D-01 0.610D-01 0.999D+00 + Coeff: -0.599D-01 0.610D-01 0.999D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=5.49D-04 MaxDP=7.96D-03 DE=-8.09D-02 OVMax= 3.65D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.307505430443 Delta-E= -0.000268992562 Rises=F Damp=F + DIIS: error= 1.74D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.307505430443 IErMin= 4 ErrMin= 1.74D-03 + ErrMax= 1.74D-03 EMaxC= 1.00D+00 BMatC= 1.16D-04 BMatP= 2.80D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-01 0.341D-01 0.608D+00 0.399D+00 + Coeff: -0.409D-01 0.341D-01 0.608D+00 0.399D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.34D-04 MaxDP=5.66D-03 DE=-2.69D-04 OVMax= 4.06D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -382.307646184726 Delta-E= -0.000140754282 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.307646184726 IErMin= 5 ErrMin= 2.50D-04 + ErrMax= 2.50D-04 EMaxC= 1.00D+00 BMatC= 2.22D-06 BMatP= 1.16D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.780D-02 0.543D-02 0.109D+00 0.150D+00 0.744D+00 + Coeff: -0.780D-02 0.543D-02 0.109D+00 0.150D+00 0.744D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=4.43D-05 MaxDP=9.45D-04 DE=-1.41D-04 OVMax= 9.46D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -382.307648506390 Delta-E= -0.000002321664 Rises=F Damp=F + DIIS: error= 8.65D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.307648506390 IErMin= 6 ErrMin= 8.65D-05 + ErrMax= 8.65D-05 EMaxC= 1.00D+00 BMatC= 4.97D-07 BMatP= 2.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-02 0.375D-03 0.152D-01 0.539D-01 0.420D+00 0.512D+00 + Coeff: -0.122D-02 0.375D-03 0.152D-01 0.539D-01 0.420D+00 0.512D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=2.58D-04 DE=-2.32D-06 OVMax= 2.70D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.307649158560 Delta-E= -0.000000652171 Rises=F Damp=F + DIIS: error= 7.79D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.307649158560 IErMin= 7 ErrMin= 7.79D-06 + ErrMax= 7.79D-06 EMaxC= 1.00D+00 BMatC= 5.39D-09 BMatP= 4.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-03 0.150D-04 0.343D-02 0.181D-01 0.148D+00 0.205D+00 + Coeff-Com: 0.625D+00 + Coeff: -0.287D-03 0.150D-04 0.343D-02 0.181D-01 0.148D+00 0.205D+00 + Coeff: 0.625D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=2.21D-05 DE=-6.52D-07 OVMax= 1.12D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.307648309640 Delta-E= 0.000000848920 Rises=F Damp=F + DIIS: error= 9.67D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.307648309640 IErMin= 1 ErrMin= 9.67D-06 + ErrMax= 9.67D-06 EMaxC= 1.00D+00 BMatC= 2.19D-09 BMatP= 2.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=2.21D-05 DE= 8.49D-07 OVMax= 1.49D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -382.307648313133 Delta-E= -0.000000003493 Rises=F Damp=F + DIIS: error= 2.67D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.307648313133 IErMin= 2 ErrMin= 2.67D-06 + ErrMax= 2.67D-06 EMaxC= 1.00D+00 BMatC= 5.12D-10 BMatP= 2.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.269D+00 0.731D+00 + Coeff: 0.269D+00 0.731D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=8.46D-07 MaxDP=1.09D-05 DE=-3.49D-09 OVMax= 1.33D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -382.307648313586 Delta-E= -0.000000000453 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.307648313586 IErMin= 3 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 EMaxC= 1.00D+00 BMatC= 2.10D-10 BMatP= 5.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.243D-02 0.385D+00 0.612D+00 + Coeff: 0.243D-02 0.385D+00 0.612D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=6.50D-06 DE=-4.53D-10 OVMax= 6.48D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.307648313834 Delta-E= -0.000000000248 Rises=F Damp=F + DIIS: error= 7.74D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.307648313834 IErMin= 4 ErrMin= 7.74D-07 + ErrMax= 7.74D-07 EMaxC= 1.00D+00 BMatC= 2.27D-11 BMatP= 2.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-01 0.193D+00 0.356D+00 0.462D+00 + Coeff: -0.117D-01 0.193D+00 0.356D+00 0.462D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=2.39D-06 DE=-2.48D-10 OVMax= 1.42D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -382.307648313861 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 1.36D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.307648313861 IErMin= 5 ErrMin= 1.36D-07 + ErrMax= 1.36D-07 EMaxC= 1.00D+00 BMatC= 9.41D-13 BMatP= 2.27D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.604D-02 0.836D-01 0.156D+00 0.255D+00 0.512D+00 + Coeff: -0.604D-02 0.836D-01 0.156D+00 0.255D+00 0.512D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.36D-08 MaxDP=4.71D-07 DE=-2.73D-11 OVMax= 4.12D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.307648313863 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.40D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.307648313863 IErMin= 6 ErrMin= 3.40D-08 + ErrMax= 3.40D-08 EMaxC= 1.00D+00 BMatC= 6.03D-14 BMatP= 9.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-02 0.955D-02 0.152D-01 0.517D-01 0.236D+00 0.689D+00 + Coeff: -0.106D-02 0.955D-02 0.152D-01 0.517D-01 0.236D+00 0.689D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=5.37D-09 MaxDP=6.60D-08 DE=-1.82D-12 OVMax= 6.16D-08 + + SCF Done: E(RB+HF-LYP) = -382.307648314 A.U. after 13 cycles + Convg = 0.5372D-08 -V/T = 2.0173 + S**2 = 0.0000 + KE= 3.757962354876D+02 PE=-1.773323528126D+03 EE= 5.708573027563D+02 + Leave Link 502 at Sun Jun 29 23:37:31 2025, MaxMem= 6291456 cpu: 2.6 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:31 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:31 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole = 3.90798505D-14 7.28306304D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000092868 -0.009422509 0.000000000 + 2 6 -0.002922968 0.006638816 0.000000000 + 3 6 -0.002727053 -0.006544493 0.000000000 + 4 6 0.000092868 0.009422509 0.000000000 + 5 6 0.002922968 -0.006638816 0.000000000 + 6 6 0.002727053 0.006544493 0.000000000 + 7 1 0.000552518 -0.000140644 0.000000000 + 8 1 0.001482555 0.002281940 0.000000000 + 9 1 -0.000552518 0.000140644 0.000000000 + 10 1 -0.001482555 -0.002281940 0.000000000 + 11 6 0.002790508 -0.009858050 0.000000000 + 12 6 -0.000650443 0.000577178 0.000000000 + 13 1 -0.000279629 0.001613192 0.000000000 + 14 1 -0.001625960 -0.000642502 0.000000000 + 15 1 0.001635602 -0.001902858 0.000000000 + 16 6 -0.002790508 0.009858050 0.000000000 + 17 6 0.000650443 -0.000577178 0.000000000 + 18 1 0.000279629 -0.001613192 0.000000000 + 19 1 0.001625960 0.000642502 0.000000000 + 20 1 -0.001635602 0.001902858 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009858050 RMS 0.003251486 + Leave Link 716 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.010379050 RMS 0.002107306 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 + Trust test= 8.74D-01 RLast= 2.23D-01 DXMaxT set to 4.24D-01 + Eigenvalues --- 0.00235 0.00235 0.01490 0.01600 0.01729 + Eigenvalues --- 0.01729 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15433 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16072 0.21930 0.22000 0.22333 + Eigenvalues --- 0.22958 0.23368 0.24942 0.25000 0.28123 + Eigenvalues --- 0.28505 0.33718 0.33720 0.33720 0.33802 + Eigenvalues --- 0.33863 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.34177 0.42142 0.42697 0.45683 0.46467 + Eigenvalues --- 0.46473 0.52352 0.60481 0.625591000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.23433738D-03. + Quartic linear search produced a step of -0.03780. + Iteration 1 RMS(Cart)= 0.01786714 RMS(Int)= 0.00003855 + Iteration 2 RMS(Cart)= 0.00004593 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68645 -0.00016 -0.00189 0.00524 0.00335 2.68980 + R2 2.68881 -0.00315 -0.00200 -0.00061 -0.00260 2.68620 + R3 2.86197 -0.01038 0.00183 -0.04020 -0.03837 2.82360 + R4 2.66253 -0.00595 -0.00102 -0.00927 -0.01028 2.65225 + R5 2.07461 0.00057 0.00013 0.00123 0.00136 2.07597 + R6 2.68881 -0.00315 -0.00200 -0.00061 -0.00260 2.68620 + R7 2.06855 0.00258 0.00036 0.00627 0.00663 2.07518 + R8 2.68645 -0.00016 -0.00189 0.00524 0.00335 2.68980 + R9 2.86197 -0.01038 0.00183 -0.04020 -0.03837 2.82360 + R10 2.66253 -0.00595 -0.00102 -0.00927 -0.01028 2.65225 + R11 2.07461 0.00057 0.00013 0.00123 0.00136 2.07597 + R12 2.06855 0.00258 0.00036 0.00627 0.00663 2.07518 + R13 2.53978 -0.00190 -0.00129 0.00081 -0.00048 2.53930 + R14 2.07820 0.00060 -0.00011 0.00201 0.00190 2.08010 + R15 2.07234 -0.00014 0.00012 -0.00074 -0.00063 2.07172 + R16 2.06747 0.00189 0.00030 0.00447 0.00477 2.07224 + R17 2.53978 -0.00190 -0.00129 0.00081 -0.00048 2.53930 + R18 2.07820 0.00060 -0.00011 0.00201 0.00190 2.08010 + R19 2.07234 -0.00014 0.00012 -0.00074 -0.00063 2.07172 + R20 2.06747 0.00189 0.00030 0.00447 0.00477 2.07224 + A1 2.06153 -0.00023 0.00124 -0.00450 -0.00326 2.05826 + A2 2.06916 0.00226 0.00096 0.00590 0.00686 2.07602 + A3 2.15250 -0.00203 -0.00219 -0.00140 -0.00360 2.14891 + A4 2.11490 0.00033 -0.00077 0.00360 0.00283 2.11774 + A5 2.08031 -0.00010 0.00052 -0.00180 -0.00128 2.07903 + A6 2.08797 -0.00023 0.00025 -0.00180 -0.00155 2.08642 + A7 2.10676 -0.00010 -0.00047 0.00089 0.00043 2.10719 + A8 2.07893 0.00095 0.00059 0.00393 0.00452 2.08345 + A9 2.09750 -0.00086 -0.00013 -0.00482 -0.00495 2.09255 + A10 2.06153 -0.00023 0.00124 -0.00450 -0.00326 2.05826 + A11 2.15250 -0.00203 -0.00219 -0.00140 -0.00360 2.14891 + A12 2.06916 0.00226 0.00096 0.00590 0.00686 2.07602 + A13 2.11490 0.00033 -0.00077 0.00360 0.00283 2.11774 + A14 2.08031 -0.00010 0.00052 -0.00180 -0.00128 2.07903 + A15 2.08797 -0.00023 0.00025 -0.00180 -0.00155 2.08642 + A16 2.10676 -0.00010 -0.00047 0.00089 0.00043 2.10719 + A17 2.09750 -0.00086 -0.00013 -0.00482 -0.00495 2.09255 + A18 2.07893 0.00095 0.00059 0.00393 0.00452 2.08345 + A19 2.21499 -0.00230 -0.00278 -0.00200 -0.00478 2.21021 + A20 1.97984 0.00273 0.00076 0.01223 0.01298 1.99282 + A21 2.08836 -0.00043 0.00202 -0.01022 -0.00820 2.08016 + A22 2.12580 -0.00127 0.00060 -0.00930 -0.00870 2.11710 + A23 2.14723 -0.00107 -0.00020 -0.00579 -0.00599 2.14124 + A24 2.01016 0.00234 -0.00040 0.01509 0.01469 2.02485 + A25 2.21499 -0.00230 -0.00278 -0.00200 -0.00478 2.21021 + A26 1.97984 0.00273 0.00076 0.01223 0.01298 1.99282 + A27 2.08836 -0.00043 0.00202 -0.01022 -0.00820 2.08016 + A28 2.12580 -0.00127 0.00060 -0.00930 -0.00870 2.11710 + A29 2.14723 -0.00107 -0.00020 -0.00579 -0.00599 2.14124 + A30 2.01016 0.00234 -0.00040 0.01509 0.01469 2.02485 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.010379 0.000450 NO + RMS Force 0.002107 0.000300 NO + Maximum Displacement 0.072578 0.001800 NO + RMS Displacement 0.017881 0.001200 NO + Predicted change in Energy=-6.366093D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.236914 -1.415412 0.000000 + 2 6 0 1.315742 -0.486897 0.000000 + 3 6 0 1.086990 0.897844 0.000000 + 4 6 0 -0.236914 1.415412 0.000000 + 5 6 0 -1.315742 0.486897 0.000000 + 6 6 0 -1.086990 -0.897844 0.000000 + 7 1 0 2.346975 -0.865554 0.000000 + 8 1 0 1.943375 1.585240 0.000000 + 9 1 0 -2.346975 0.865554 0.000000 + 10 1 0 -1.943375 -1.585240 0.000000 + 11 6 0 -0.541720 2.878179 0.000000 + 12 6 0 0.350314 3.883120 0.000000 + 13 1 0 -1.616746 3.114729 0.000000 + 14 1 0 0.027860 4.930931 0.000000 + 15 1 0 1.433662 3.713279 0.000000 + 16 6 0 0.541720 -2.878179 0.000000 + 17 6 0 -0.350314 -3.883120 0.000000 + 18 1 0 1.616746 -3.114729 0.000000 + 19 1 0 -0.027860 -4.930931 0.000000 + 20 1 0 -1.433662 -3.713279 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423380 0.000000 + 3 C 2.464505 1.403508 0.000000 + 4 C 2.870206 2.455509 1.421478 0.000000 + 5 C 2.455509 2.805884 2.437622 1.423380 0.000000 + 6 C 1.421478 2.437622 2.819696 2.464505 1.403508 + 7 H 2.180528 1.098555 2.167287 3.446635 3.904436 + 8 H 3.451945 2.165104 1.098138 2.186893 3.439215 + 9 H 3.446635 3.904436 3.434117 2.180528 1.098555 + 10 H 2.186893 3.439215 3.917757 3.451945 2.165104 + 11 C 4.363622 3.843683 2.564064 1.494186 2.513432 + 12 C 5.299746 4.475389 3.074828 2.536616 3.782866 + 13 H 4.894715 4.644480 3.496394 2.188975 2.645015 + 14 H 6.349786 5.568797 4.169838 3.525476 4.642705 + 15 H 5.266468 4.201831 2.836698 2.840954 4.238958 + 16 C 1.494186 2.513432 3.815189 4.363622 3.843683 + 17 C 2.536616 3.782866 4.992340 5.299746 4.475389 + 18 H 2.188975 2.645015 4.047391 4.894715 4.644480 + 19 H 3.525476 4.642705 5.934434 6.349786 5.568797 + 20 H 2.840954 4.238958 5.255106 5.266468 4.201831 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.434117 0.000000 + 8 H 3.917757 2.483805 0.000000 + 9 H 2.167287 5.002990 4.350293 0.000000 + 10 H 1.098138 4.350293 5.015852 2.483805 0.000000 + 11 C 3.815189 4.728647 2.801319 2.703628 4.678327 + 12 C 4.992340 5.151366 2.796086 4.047354 5.929922 + 13 H 4.047391 5.617272 3.874764 2.364745 4.711305 + 14 H 5.934434 6.243200 3.855236 4.708198 6.807809 + 15 H 5.255106 4.669032 2.188231 4.733155 6.283207 + 16 C 2.564064 2.703628 4.678327 4.728647 2.801319 + 17 C 3.074828 4.047354 5.929922 5.151366 2.796086 + 18 H 3.496394 2.364745 4.711305 5.617272 3.874764 + 19 H 4.169838 4.708198 6.807809 6.243200 3.855236 + 20 H 2.836698 4.733155 6.283207 4.669032 2.188231 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.343738 0.000000 + 13 H 1.100744 2.111812 0.000000 + 14 H 2.130309 1.096305 2.450168 0.000000 + 15 H 2.144651 1.096581 3.108578 1.859827 0.000000 + 16 C 5.857431 6.764008 6.369766 7.825999 6.651532 + 17 C 6.764008 7.797780 7.111522 8.822161 7.803067 + 18 H 6.369766 7.111522 7.018662 8.201049 6.830462 + 19 H 7.825999 8.822161 8.201049 9.862020 8.766894 + 20 H 6.651532 7.803067 6.830462 8.766894 7.960862 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.343738 0.000000 + 18 H 1.100744 2.111812 0.000000 + 19 H 2.130309 1.096305 2.450168 0.000000 + 20 H 2.144651 1.096581 3.108578 1.859827 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231993 0.736012 0.000000 + 2 6 0 -0.025594 1.402709 0.000000 + 3 6 0 -1.231993 0.685466 0.000000 + 4 6 0 -1.231993 -0.736012 0.000000 + 5 6 0 0.025594 -1.402709 0.000000 + 6 6 0 1.231993 -0.685466 0.000000 + 7 1 0 -0.048407 2.501026 0.000000 + 8 1 0 -2.184020 1.232781 0.000000 + 9 1 0 0.048407 -2.501026 0.000000 + 10 1 0 2.184020 -1.232781 0.000000 + 11 6 0 -2.483370 -1.552497 0.000000 + 12 6 0 -3.744125 -1.087600 0.000000 + 13 1 0 -2.312259 -2.639860 0.000000 + 14 1 0 -4.602604 -1.769434 0.000000 + 15 1 0 -3.980395 -0.016775 0.000000 + 16 6 0 2.483370 1.552497 0.000000 + 17 6 0 3.744125 1.087600 0.000000 + 18 1 0 2.312259 2.639860 0.000000 + 19 1 0 4.602604 1.769434 0.000000 + 20 1 0 3.980395 0.016775 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6210679 0.6859519 0.5972901 + Leave Link 202 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 446.0066138249 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:33 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:33 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.336470702483 + Leave Link 401 at Sun Jun 29 23:37:33 2025, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.308026435787 + DIIS: error= 8.95D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308026435787 IErMin= 1 ErrMin= 8.95D-04 + ErrMax= 8.95D-04 EMaxC= 1.00D-01 BMatC= 9.70D-05 BMatP= 9.70D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.95D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.78D-04 MaxDP=4.15D-03 OVMax= 6.87D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.308213084720 Delta-E= -0.000186648933 Rises=F Damp=F + DIIS: error= 5.63D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308213084720 IErMin= 2 ErrMin= 5.63D-04 + ErrMax= 5.63D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 9.70D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03 + Coeff-Com: 0.928D-01 0.907D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.922D-01 0.908D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.66D-04 MaxDP=3.81D-03 DE=-1.87D-04 OVMax= 1.96D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.308196210015 Delta-E= 0.000016874704 Rises=F Damp=F + DIIS: error= 7.95D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308213084720 IErMin= 2 ErrMin= 5.63D-04 + ErrMax= 7.95D-04 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 2.62D-01 WtEn= 7.38D-01 + Coeff-Com: -0.391D-01 0.626D+00 0.413D+00 + Coeff-En: 0.000D+00 0.658D+00 0.342D+00 + Coeff: -0.102D-01 0.650D+00 0.361D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=9.01D-05 MaxDP=2.23D-03 DE= 1.69D-05 OVMax= 1.83D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.308227223054 Delta-E= -0.000031013039 Rises=F Damp=F + DIIS: error= 7.62D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308227223054 IErMin= 4 ErrMin= 7.62D-05 + ErrMax= 7.62D-05 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.07D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.252D+00 0.109D+00 0.657D+00 + Coeff: -0.187D-01 0.252D+00 0.109D+00 0.657D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=1.78D-04 DE=-3.10D-05 OVMax= 2.10D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.308227535012 Delta-E= -0.000000311959 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308227535012 IErMin= 5 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-03-0.134D-01-0.332D-01 0.280D+00 0.767D+00 + Coeff: -0.361D-03-0.134D-01-0.332D-01 0.280D+00 0.767D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.70D-06 MaxDP=3.80D-05 DE=-3.12D-07 OVMax= 6.04D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -382.308229676530 Delta-E= -0.000002141518 Rises=F Damp=F + DIIS: error= 9.33D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308229676530 IErMin= 1 ErrMin= 9.33D-06 + ErrMax= 9.33D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.70D-06 MaxDP=3.80D-05 DE=-2.14D-06 OVMax= 8.79D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308229680134 Delta-E= -0.000000003604 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308229680134 IErMin= 2 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D+00 0.864D+00 + Coeff: 0.136D+00 0.864D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.32D-07 MaxDP=9.48D-06 DE=-3.60D-09 OVMax= 9.03D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.308229680138 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.77D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.308229680138 IErMin= 2 ErrMin= 1.49D-06 + ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 2.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.216D-02 0.502D+00 0.500D+00 + Coeff: -0.216D-02 0.502D+00 0.500D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=7.51D-06 DE=-4.09D-12 OVMax= 6.14D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.308229680403 Delta-E= -0.000000000265 Rises=F Damp=F + DIIS: error= 6.44D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308229680403 IErMin= 4 ErrMin= 6.44D-07 + ErrMax= 6.44D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 2.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-01 0.239D+00 0.295D+00 0.477D+00 + Coeff: -0.115D-01 0.239D+00 0.295D+00 0.477D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.70D-08 MaxDP=1.98D-06 DE=-2.65D-10 OVMax= 1.38D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.308229680421 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 7.96D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308229680421 IErMin= 5 ErrMin= 7.96D-08 + ErrMax= 7.96D-08 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 1.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.571D-02 0.902D-01 0.123D+00 0.242D+00 0.551D+00 + Coeff: -0.571D-02 0.902D-01 0.123D+00 0.242D+00 0.551D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=2.98D-07 DE=-1.82D-11 OVMax= 2.88D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.308229680421 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.28D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308229680421 IErMin= 6 ErrMin= 2.28D-08 + ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 5.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-02 0.134D-01 0.231D-01 0.466D-01 0.205D+00 0.713D+00 + Coeff: -0.108D-02 0.134D-01 0.231D-01 0.466D-01 0.205D+00 0.713D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=4.62D-09 MaxDP=6.78D-08 DE=-5.68D-13 OVMax= 7.60D-08 + + SCF Done: E(RB+HF-LYP) = -382.308229680 A.U. after 11 cycles + Convg = 0.4619D-08 -V/T = 2.0172 + S**2 = 0.0000 + KE= 3.758481513810D+02 PE=-1.776632079112D+03 EE= 5.724690842259D+02 + Leave Link 502 at Sun Jun 29 23:37:35 2025, MaxMem= 6291456 cpu: 2.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:35 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:35 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-4.44089210D-15-1.77635684D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000241411 0.002002317 0.000000000 + 2 6 -0.001118928 0.001574261 0.000000000 + 3 6 -0.000121874 -0.001592261 0.000000000 + 4 6 -0.000241411 -0.002002317 0.000000000 + 5 6 0.001118928 -0.001574261 0.000000000 + 6 6 0.000121874 0.001592261 0.000000000 + 7 1 -0.000046401 -0.000258054 0.000000000 + 8 1 -0.000468267 -0.000133979 0.000000000 + 9 1 0.000046401 0.000258054 0.000000000 + 10 1 0.000468267 0.000133979 0.000000000 + 11 6 -0.001103613 0.001142401 0.000000000 + 12 6 0.000912230 0.000971245 0.000000000 + 13 1 0.000424582 0.000621220 0.000000000 + 14 1 -0.000144090 -0.000082860 0.000000000 + 15 1 -0.000494139 -0.000129247 0.000000000 + 16 6 0.001103613 -0.001142401 0.000000000 + 17 6 -0.000912230 -0.000971245 0.000000000 + 18 1 -0.000424582 -0.000621220 0.000000000 + 19 1 0.000144090 0.000082860 0.000000000 + 20 1 0.000494139 0.000129247 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002002317 RMS 0.000725883 + Leave Link 716 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.002554372 RMS 0.000545372 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 + Trust test= 9.13D-01 RLast= 6.90D-02 DXMaxT set to 4.24D-01 + Eigenvalues --- 0.00235 0.00235 0.01488 0.01598 0.01714 + Eigenvalues --- 0.01714 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.13993 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16035 0.16097 0.22000 0.22020 0.22593 + Eigenvalues --- 0.22938 0.22954 0.25000 0.26106 0.28505 + Eigenvalues --- 0.32341 0.33718 0.33720 0.33723 0.33799 + Eigenvalues --- 0.33870 0.33875 0.33875 0.33875 0.33883 + Eigenvalues --- 0.36776 0.42128 0.42696 0.45205 0.46473 + Eigenvalues --- 0.46741 0.50406 0.60481 0.627531000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.04923066D-05. + Quartic linear search produced a step of -0.08355. + Iteration 1 RMS(Cart)= 0.00390724 RMS(Int)= 0.00000580 + Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68980 -0.00088 -0.00028 -0.00133 -0.00161 2.68819 + R2 2.68620 -0.00034 0.00022 -0.00104 -0.00083 2.68538 + R3 2.82360 0.00255 0.00321 0.00318 0.00639 2.82999 + R4 2.65225 -0.00124 0.00086 -0.00371 -0.00285 2.64940 + R5 2.07597 0.00005 -0.00011 0.00030 0.00018 2.07615 + R6 2.68620 -0.00034 0.00022 -0.00104 -0.00083 2.68538 + R7 2.07518 -0.00045 -0.00055 -0.00035 -0.00090 2.07428 + R8 2.68980 -0.00088 -0.00028 -0.00133 -0.00161 2.68819 + R9 2.82360 0.00255 0.00321 0.00318 0.00639 2.82999 + R10 2.65225 -0.00124 0.00086 -0.00371 -0.00285 2.64940 + R11 2.07597 0.00005 -0.00011 0.00030 0.00018 2.07615 + R12 2.07518 -0.00045 -0.00055 -0.00035 -0.00090 2.07428 + R13 2.53930 0.00075 0.00004 0.00100 0.00104 2.54034 + R14 2.08010 -0.00028 -0.00016 -0.00050 -0.00066 2.07944 + R15 2.07172 -0.00004 0.00005 -0.00017 -0.00012 2.07160 + R16 2.07224 -0.00047 -0.00040 -0.00064 -0.00104 2.07120 + R17 2.53930 0.00075 0.00004 0.00100 0.00104 2.54034 + R18 2.08010 -0.00028 -0.00016 -0.00050 -0.00066 2.07944 + R19 2.07172 -0.00004 0.00005 -0.00017 -0.00012 2.07160 + R20 2.07224 -0.00047 -0.00040 -0.00064 -0.00104 2.07120 + A1 2.05826 -0.00077 0.00027 -0.00329 -0.00302 2.05525 + A2 2.07602 0.00091 -0.00057 0.00422 0.00365 2.07967 + A3 2.14891 -0.00014 0.00030 -0.00093 -0.00063 2.14827 + A4 2.11774 0.00019 -0.00024 0.00100 0.00076 2.11850 + A5 2.07903 -0.00036 0.00011 -0.00198 -0.00187 2.07716 + A6 2.08642 0.00017 0.00013 0.00098 0.00111 2.08753 + A7 2.10719 0.00058 -0.00004 0.00229 0.00225 2.10944 + A8 2.08345 -0.00009 -0.00038 0.00057 0.00019 2.08364 + A9 2.09255 -0.00049 0.00041 -0.00286 -0.00245 2.09010 + A10 2.05826 -0.00077 0.00027 -0.00329 -0.00302 2.05525 + A11 2.14891 -0.00014 0.00030 -0.00093 -0.00063 2.14827 + A12 2.07602 0.00091 -0.00057 0.00422 0.00365 2.07967 + A13 2.11774 0.00019 -0.00024 0.00100 0.00076 2.11850 + A14 2.07903 -0.00036 0.00011 -0.00198 -0.00187 2.07716 + A15 2.08642 0.00017 0.00013 0.00098 0.00111 2.08753 + A16 2.10719 0.00058 -0.00004 0.00229 0.00225 2.10944 + A17 2.09255 -0.00049 0.00041 -0.00286 -0.00245 2.09010 + A18 2.08345 -0.00009 -0.00038 0.00057 0.00019 2.08364 + A19 2.21021 -0.00002 0.00040 -0.00070 -0.00030 2.20991 + A20 1.99282 0.00073 -0.00108 0.00580 0.00472 1.99754 + A21 2.08016 -0.00071 0.00069 -0.00510 -0.00442 2.07574 + A22 2.11710 -0.00009 0.00073 -0.00163 -0.00090 2.11620 + A23 2.14124 -0.00017 0.00050 -0.00172 -0.00122 2.14002 + A24 2.02485 0.00025 -0.00123 0.00335 0.00212 2.02697 + A25 2.21021 -0.00002 0.00040 -0.00070 -0.00030 2.20991 + A26 1.99282 0.00073 -0.00108 0.00580 0.00472 1.99754 + A27 2.08016 -0.00071 0.00069 -0.00510 -0.00442 2.07574 + A28 2.11710 -0.00009 0.00073 -0.00163 -0.00090 2.11620 + A29 2.14124 -0.00017 0.00050 -0.00172 -0.00122 2.14002 + A30 2.02485 0.00025 -0.00123 0.00335 0.00212 2.02697 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.002554 0.000450 NO + RMS Force 0.000545 0.000300 NO + Maximum Displacement 0.019431 0.001800 NO + RMS Displacement 0.003904 0.001200 NO + Predicted change in Energy=-4.014687D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239130 -1.415802 0.000000 + 2 6 0 1.314996 -0.485155 0.000000 + 3 6 0 1.084096 0.897700 0.000000 + 4 6 0 -0.239130 1.415802 0.000000 + 5 6 0 -1.314996 0.485155 0.000000 + 6 6 0 -1.084096 -0.897700 0.000000 + 7 1 0 2.346554 -0.863203 0.000000 + 8 1 0 1.938784 1.586444 0.000000 + 9 1 0 -2.346554 0.863203 0.000000 + 10 1 0 -1.938784 -1.586444 0.000000 + 11 6 0 -0.542933 2.882230 0.000000 + 12 6 0 0.350927 3.886287 0.000000 + 13 1 0 -1.616211 3.125011 0.000000 + 14 1 0 0.029068 4.934214 0.000000 + 15 1 0 1.433278 3.713641 0.000000 + 16 6 0 0.542933 -2.882230 0.000000 + 17 6 0 -0.350927 -3.886287 0.000000 + 18 1 0 1.616211 -3.125011 0.000000 + 19 1 0 -0.029068 -4.934214 0.000000 + 20 1 0 -1.433278 -3.713641 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422530 0.000000 + 3 C 2.462978 1.402000 0.000000 + 4 C 2.871710 2.455391 1.421041 0.000000 + 5 C 2.455391 2.803276 2.434304 1.422530 0.000000 + 6 C 1.421041 2.434304 2.815052 2.462978 1.402000 + 7 H 2.178670 1.098651 2.166699 3.446684 3.901925 + 8 H 3.449971 2.163477 1.097661 2.184589 3.435101 + 9 H 3.446684 3.901925 3.430824 2.178670 1.098651 + 10 H 2.184589 3.435101 3.912642 3.449971 2.163477 + 11 C 4.368605 3.845931 2.566239 1.497567 2.518343 + 12 C 5.303268 4.476486 3.077204 2.539973 3.787215 + 13 H 4.905230 4.650298 3.500367 2.194936 2.656985 + 14 H 6.353490 5.569845 4.172113 3.528619 4.647649 + 15 H 5.266610 4.200462 2.837508 2.842009 4.239827 + 16 C 1.497567 2.518343 3.818473 4.368605 3.845931 + 17 C 2.539973 3.787215 4.994580 5.303268 4.476486 + 18 H 2.194936 2.656985 4.057752 4.905230 4.650298 + 19 H 3.528619 4.647649 5.937202 6.353490 5.569845 + 20 H 2.842009 4.239827 5.253726 5.266610 4.200462 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.430824 0.000000 + 8 H 3.912642 2.483354 0.000000 + 9 H 2.166699 5.000575 4.345941 0.000000 + 10 H 1.097661 4.345941 5.010264 2.483354 0.000000 + 11 C 3.818473 4.730477 2.799640 2.707308 4.681607 + 12 C 4.994580 5.151717 2.794739 4.051597 5.932416 + 13 H 4.057752 5.622221 3.873652 2.376799 4.722484 + 14 H 5.937202 6.243460 3.854164 4.713461 6.811125 + 15 H 5.253726 4.667074 2.186437 4.734145 6.281855 + 16 C 2.566239 2.707308 4.681607 4.730477 2.799640 + 17 C 3.077204 4.051597 5.932416 5.151717 2.794739 + 18 H 3.500367 2.376799 4.722484 5.622221 3.873652 + 19 H 4.172113 4.713461 6.811125 6.243460 3.854164 + 20 H 2.837508 4.734145 6.281855 4.667074 2.186437 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344290 0.000000 + 13 H 1.100394 2.109307 0.000000 + 14 H 2.130217 1.096241 2.445437 0.000000 + 15 H 2.143981 1.096033 3.105780 1.860538 0.000000 + 16 C 5.865843 6.771240 6.383483 7.833318 6.655692 + 17 C 6.771240 7.804198 7.124552 8.828683 7.806555 + 18 H 6.383483 7.124552 7.036429 8.214021 6.841098 + 19 H 7.833318 8.828683 8.214021 9.868600 8.770625 + 20 H 6.655692 7.806555 6.841098 8.770625 7.961260 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344290 0.000000 + 18 H 1.100394 2.109307 0.000000 + 19 H 2.130217 1.096241 2.445437 0.000000 + 20 H 2.143981 1.096033 3.105780 1.860538 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231163 0.738862 0.000000 + 2 6 0 -0.027679 1.401365 0.000000 + 3 6 0 -1.231163 0.682178 0.000000 + 4 6 0 -1.231163 -0.738862 0.000000 + 5 6 0 0.027679 -1.401365 0.000000 + 6 6 0 1.231163 -0.682178 0.000000 + 7 1 0 -0.051752 2.499752 0.000000 + 8 1 0 -2.184111 1.226924 0.000000 + 9 1 0 0.051752 -2.499752 0.000000 + 10 1 0 2.184111 -1.226924 0.000000 + 11 6 0 -2.485887 -1.556404 0.000000 + 12 6 0 -3.746727 -1.090142 0.000000 + 13 1 0 -2.320647 -2.644320 0.000000 + 14 1 0 -4.605175 -1.771914 0.000000 + 15 1 0 -3.980583 -0.019348 0.000000 + 16 6 0 2.485887 1.556404 0.000000 + 17 6 0 3.746727 1.090142 0.000000 + 18 1 0 2.320647 2.644320 0.000000 + 19 1 0 4.605175 1.771914 0.000000 + 20 1 0 3.980583 0.019348 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6285624 0.6847152 0.5964769 + Leave Link 202 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 445.8866006392 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -382.308257415150 + DIIS: error= 2.20D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308257415150 IErMin= 1 ErrMin= 2.20D-04 + ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 5.78D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.28D-05 MaxDP=6.87D-04 OVMax= 9.90D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -382.308267640600 Delta-E= -0.000010225450 Rises=F Damp=F + DIIS: error= 9.15D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308267640600 IErMin= 2 ErrMin= 9.15D-05 + ErrMax= 9.15D-05 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 5.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-01 0.965D+00 + Coeff: 0.354D-01 0.965D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.77D-05 MaxDP=4.35D-04 DE=-1.02D-05 OVMax= 3.35D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -382.308267298479 Delta-E= 0.000000342121 Rises=F Damp=F + DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308267640600 IErMin= 2 ErrMin= 9.15D-05 + ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 3.33D-07 + IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 + Coeff-Com: -0.325D-01 0.602D+00 0.431D+00 + Coeff-En: 0.000D+00 0.629D+00 0.371D+00 + Coeff: -0.155D-01 0.616D+00 0.400D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.57D-05 MaxDP=3.22D-04 DE= 3.42D-07 OVMax= 2.31D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -382.308268069297 Delta-E= -0.000000770817 Rises=F Damp=F + DIIS: error= 1.82D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308268069297 IErMin= 4 ErrMin= 1.82D-05 + ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-01 0.292D+00 0.208D+00 0.518D+00 + Coeff: -0.183D-01 0.292D+00 0.208D+00 0.518D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=5.40D-05 DE=-7.71D-07 OVMax= 5.84D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -382.308268083564 Delta-E= -0.000000014268 Rises=F Damp=F + DIIS: error= 4.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308268083564 IErMin= 5 ErrMin= 4.14D-06 + ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.281D-02 0.300D-01 0.209D-01 0.215D+00 0.737D+00 + Coeff: -0.281D-02 0.300D-01 0.209D-01 0.215D+00 0.737D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.44D-07 MaxDP=9.64D-06 DE=-1.43D-08 OVMax= 1.27D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -382.308268084420 Delta-E= -0.000000000856 Rises=F Damp=F + DIIS: error= 8.66D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308268084420 IErMin= 6 ErrMin= 8.66D-07 + ErrMax= 8.66D-07 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 7.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-04-0.604D-02-0.482D-02 0.667D-01 0.326D+00 0.618D+00 + Coeff: -0.431D-04-0.604D-02-0.482D-02 0.667D-01 0.326D+00 0.618D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.85D-07 MaxDP=2.01D-06 DE=-8.56D-10 OVMax= 1.85D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308268084494 Delta-E= -0.000000000074 Rises=F Damp=F + DIIS: error= 8.21D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.308268084494 IErMin= 7 ErrMin= 8.21D-08 + ErrMax= 8.21D-08 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 5.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.775D-04-0.298D-02-0.226D-02 0.164D-01 0.865D-01 0.201D+00 + Coeff-Com: 0.702D+00 + Coeff: 0.775D-04-0.298D-02-0.226D-02 0.164D-01 0.865D-01 0.201D+00 + Coeff: 0.702D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.59D-08 MaxDP=2.78D-07 DE=-7.36D-11 OVMax= 7.02D-08 + + Cycle 8 Pass 1 IDiag 1: + E= -382.308268084495 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.24D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -382.308268084495 IErMin= 8 ErrMin= 4.24D-08 + ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 7.54D-14 BMatP= 8.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D-04-0.639D-03-0.451D-03 0.101D-02 0.620D-02 0.260D-01 + Coeff-Com: 0.247D+00 0.721D+00 + Coeff: 0.338D-04-0.639D-03-0.451D-03 0.101D-02 0.620D-02 0.260D-01 + Coeff: 0.247D+00 0.721D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.40D-09 MaxDP=1.49D-07 DE=-1.36D-12 OVMax= 1.00D-07 + + SCF Done: E(RB+HF-LYP) = -382.308268084 A.U. after 8 cycles + Convg = 0.8395D-08 -V/T = 2.0172 + S**2 = 0.0000 + KE= 3.758476464895D+02 PE=-1.776388627965D+03 EE= 5.723461127520D+02 + Leave Link 502 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 2.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-8.61533067D-14 3.28626015D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000275773 0.000108619 0.000000000 + 2 6 0.000092975 -0.000224826 0.000000000 + 3 6 0.000138967 0.000227485 0.000000000 + 4 6 -0.000275773 -0.000108619 0.000000000 + 5 6 -0.000092975 0.000224826 0.000000000 + 6 6 -0.000138967 -0.000227485 0.000000000 + 7 1 -0.000003571 0.000006386 0.000000000 + 8 1 -0.000017872 -0.000039517 0.000000000 + 9 1 0.000003571 -0.000006386 0.000000000 + 10 1 0.000017872 0.000039517 0.000000000 + 11 6 -0.000026933 0.000093094 0.000000000 + 12 6 0.000195436 -0.000103905 0.000000000 + 13 1 -0.000043586 -0.000059874 0.000000000 + 14 1 -0.000022480 -0.000025690 0.000000000 + 15 1 -0.000016550 0.000035180 0.000000000 + 16 6 0.000026933 -0.000093094 0.000000000 + 17 6 -0.000195436 0.000103905 0.000000000 + 18 1 0.000043586 0.000059874 0.000000000 + 19 1 0.000022480 0.000025690 0.000000000 + 20 1 0.000016550 -0.000035180 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000275773 RMS 0.000097738 + Leave Link 716 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000226853 RMS 0.000068718 + Search for a local minimum. + Step number 4 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 4 + Trust test= 9.57D-01 RLast= 1.69D-02 DXMaxT set to 4.24D-01 + Eigenvalues --- 0.00235 0.00235 0.01486 0.01596 0.01707 + Eigenvalues --- 0.01707 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14203 0.15996 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16075 0.16237 0.21858 0.22000 0.22632 + Eigenvalues --- 0.22952 0.23099 0.24967 0.25000 0.28505 + Eigenvalues --- 0.32968 0.33718 0.33720 0.33721 0.33799 + Eigenvalues --- 0.33868 0.33875 0.33875 0.33875 0.33905 + Eigenvalues --- 0.38383 0.42112 0.42701 0.45624 0.46285 + Eigenvalues --- 0.46473 0.51136 0.60481 0.627851000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.39010119D-06. + Quartic linear search produced a step of -0.03707. + Iteration 1 RMS(Cart)= 0.00087163 RMS(Int)= 0.00000020 + Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68819 -0.00006 0.00006 -0.00021 -0.00015 2.68804 + R2 2.68538 0.00017 0.00003 0.00032 0.00035 2.68573 + R3 2.82999 -0.00008 -0.00024 0.00023 0.00000 2.82999 + R4 2.64940 0.00013 0.00011 0.00017 0.00027 2.64967 + R5 2.07615 -0.00001 -0.00001 -0.00001 -0.00002 2.07613 + R6 2.68538 0.00017 0.00003 0.00032 0.00035 2.68573 + R7 2.07428 -0.00004 0.00003 -0.00019 -0.00016 2.07412 + R8 2.68819 -0.00006 0.00006 -0.00021 -0.00015 2.68804 + R9 2.82999 -0.00008 -0.00024 0.00023 0.00000 2.82999 + R10 2.64940 0.00013 0.00011 0.00017 0.00027 2.64967 + R11 2.07615 -0.00001 -0.00001 -0.00001 -0.00002 2.07613 + R12 2.07428 -0.00004 0.00003 -0.00019 -0.00016 2.07412 + R13 2.54034 0.00003 -0.00004 0.00011 0.00008 2.54042 + R14 2.07944 0.00003 0.00002 0.00005 0.00007 2.07951 + R15 2.07160 -0.00002 0.00000 -0.00005 -0.00005 2.07155 + R16 2.07120 -0.00002 0.00004 -0.00015 -0.00011 2.07109 + R17 2.54034 0.00003 -0.00004 0.00011 0.00008 2.54042 + R18 2.07944 0.00003 0.00002 0.00005 0.00007 2.07951 + R19 2.07160 -0.00002 0.00000 -0.00005 -0.00005 2.07155 + R20 2.07120 -0.00002 0.00004 -0.00015 -0.00011 2.07109 + A1 2.05525 0.00012 0.00011 0.00034 0.00045 2.05569 + A2 2.07967 0.00010 -0.00014 0.00054 0.00040 2.08007 + A3 2.14827 -0.00023 0.00002 -0.00087 -0.00085 2.14742 + A4 2.11850 -0.00012 -0.00003 -0.00045 -0.00048 2.11802 + A5 2.07716 0.00007 0.00007 0.00018 0.00025 2.07741 + A6 2.08753 0.00005 -0.00004 0.00027 0.00023 2.08775 + A7 2.10944 -0.00001 -0.00008 0.00011 0.00003 2.10947 + A8 2.08364 -0.00001 -0.00001 -0.00012 -0.00013 2.08351 + A9 2.09010 0.00002 0.00009 0.00001 0.00010 2.09020 + A10 2.05525 0.00012 0.00011 0.00034 0.00045 2.05569 + A11 2.14827 -0.00023 0.00002 -0.00087 -0.00085 2.14742 + A12 2.07967 0.00010 -0.00014 0.00054 0.00040 2.08007 + A13 2.11850 -0.00012 -0.00003 -0.00045 -0.00048 2.11802 + A14 2.07716 0.00007 0.00007 0.00018 0.00025 2.07741 + A15 2.08753 0.00005 -0.00004 0.00027 0.00023 2.08775 + A16 2.10944 -0.00001 -0.00008 0.00011 0.00003 2.10947 + A17 2.09010 0.00002 0.00009 0.00001 0.00010 2.09020 + A18 2.08364 -0.00001 -0.00001 -0.00012 -0.00013 2.08351 + A19 2.20991 -0.00015 0.00001 -0.00064 -0.00063 2.20928 + A20 1.99754 0.00001 -0.00017 0.00009 -0.00008 1.99746 + A21 2.07574 0.00015 0.00016 0.00054 0.00071 2.07645 + A22 2.11620 -0.00007 0.00003 -0.00042 -0.00039 2.11581 + A23 2.14002 0.00007 0.00005 0.00037 0.00041 2.14043 + A24 2.02697 0.00000 -0.00008 0.00005 -0.00003 2.02694 + A25 2.20991 -0.00015 0.00001 -0.00064 -0.00063 2.20928 + A26 1.99754 0.00001 -0.00017 0.00009 -0.00008 1.99746 + A27 2.07574 0.00015 0.00016 0.00054 0.00071 2.07645 + A28 2.11620 -0.00007 0.00003 -0.00042 -0.00039 2.11581 + A29 2.14002 0.00007 0.00005 0.00037 0.00041 2.14043 + A30 2.02697 0.00000 -0.00008 0.00005 -0.00003 2.02694 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000227 0.000450 YES + RMS Force 0.000069 0.000300 YES + Maximum Displacement 0.002810 0.001800 NO + RMS Displacement 0.000872 0.001200 YES + Predicted change in Energy=-7.511283D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239919 -1.415493 0.000000 + 2 6 0 1.315584 -0.484737 0.000000 + 3 6 0 1.083792 0.898115 0.000000 + 4 6 0 -0.239919 1.415493 0.000000 + 5 6 0 -1.315584 0.484737 0.000000 + 6 6 0 -1.083792 -0.898115 0.000000 + 7 1 0 2.347284 -0.862367 0.000000 + 8 1 0 1.938073 1.587232 0.000000 + 9 1 0 -2.347284 0.862367 0.000000 + 10 1 0 -1.938073 -1.587232 0.000000 + 11 6 0 -0.543352 2.881995 0.000000 + 12 6 0 0.351416 3.885296 0.000000 + 13 1 0 -1.616625 3.124966 0.000000 + 14 1 0 0.030080 4.933357 0.000000 + 15 1 0 1.433629 3.712154 0.000000 + 16 6 0 0.543352 -2.881995 0.000000 + 17 6 0 -0.351416 -3.885296 0.000000 + 18 1 0 1.616625 -3.124966 0.000000 + 19 1 0 -0.030080 -4.933357 0.000000 + 20 1 0 -1.433629 -3.712154 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422449 0.000000 + 3 C 2.462702 1.402143 0.000000 + 4 C 2.871363 2.455700 1.421229 0.000000 + 5 C 2.455700 2.804090 2.434725 1.422449 0.000000 + 6 C 1.421229 2.434725 2.815113 2.462702 1.402143 + 7 H 2.178747 1.098641 2.166959 3.447066 3.902729 + 8 H 3.449650 2.163457 1.097578 2.184752 3.435371 + 9 H 3.447066 3.902729 3.431263 2.178747 1.098641 + 10 H 2.184752 3.435371 3.912623 3.449650 2.163457 + 11 C 4.368285 3.845845 2.565810 1.497565 2.518569 + 12 C 5.301962 4.475132 3.075651 2.539607 3.787175 + 13 H 4.905357 4.650570 3.500160 2.194907 2.657336 + 14 H 6.352317 5.568506 4.170550 3.528211 4.647692 + 15 H 5.264761 4.198551 2.835702 2.841728 4.239622 + 16 C 1.497565 2.518569 3.818548 4.368285 3.845845 + 17 C 2.539607 3.787175 4.994081 5.301962 4.475132 + 18 H 2.194907 2.657336 4.058213 4.905357 4.650570 + 19 H 3.528211 4.647692 5.936900 6.352317 5.568506 + 20 H 2.841728 4.239622 5.252808 5.264761 4.198551 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.431263 0.000000 + 8 H 3.912623 2.483544 0.000000 + 9 H 2.166959 5.001368 4.346230 0.000000 + 10 H 1.097578 4.346230 5.010163 2.483544 0.000000 + 11 C 3.818548 4.730331 2.798907 2.707964 4.681799 + 12 C 4.994081 5.150126 2.792593 4.052294 5.932144 + 13 H 4.058213 5.622402 3.873048 2.377650 4.723150 + 14 H 5.936900 6.241783 3.851881 4.714321 6.811147 + 15 H 5.252808 4.664870 2.183977 4.734616 6.281072 + 16 C 2.565810 2.707964 4.681799 4.730331 2.798907 + 17 C 3.075651 4.052294 5.932144 5.150126 2.792593 + 18 H 3.500160 2.377650 4.723150 5.622402 3.873048 + 19 H 4.170550 4.714321 6.811147 6.241783 3.851881 + 20 H 2.835702 4.734616 6.281072 4.664870 2.183977 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344330 0.000000 + 13 H 1.100431 2.109807 0.000000 + 14 H 2.130003 1.096216 2.445796 0.000000 + 15 H 2.144206 1.095976 3.106258 1.860453 0.000000 + 16 C 5.865536 6.770013 6.383501 7.832189 6.653976 + 17 C 6.770013 7.802312 7.123520 8.826902 7.804335 + 18 H 6.383501 7.123520 7.036729 8.213020 6.839569 + 19 H 7.832189 8.826902 8.213020 9.866898 8.768541 + 20 H 6.653976 7.804335 6.839569 8.768541 7.958739 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344330 0.000000 + 18 H 1.100431 2.109807 0.000000 + 19 H 2.130003 1.096216 2.445796 0.000000 + 20 H 2.144206 1.095976 3.106258 1.860453 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231030 0.738747 0.000000 + 2 6 0 -0.027443 1.401776 0.000000 + 3 6 0 -1.231030 0.682482 0.000000 + 4 6 0 -1.231030 -0.738747 0.000000 + 5 6 0 0.027443 -1.401776 0.000000 + 6 6 0 1.231030 -0.682482 0.000000 + 7 1 0 -0.051300 2.500158 0.000000 + 8 1 0 -2.183852 1.227282 0.000000 + 9 1 0 0.051300 -2.500158 0.000000 + 10 1 0 2.183852 -1.227282 0.000000 + 11 6 0 -2.486447 -1.555220 0.000000 + 12 6 0 -3.746634 -1.087083 0.000000 + 13 1 0 -2.322037 -2.643300 0.000000 + 14 1 0 -4.605805 -1.767902 0.000000 + 15 1 0 -3.979337 -0.016097 0.000000 + 16 6 0 2.486447 1.555220 0.000000 + 17 6 0 3.746634 1.087083 0.000000 + 18 1 0 2.322037 2.643300 0.000000 + 19 1 0 4.605805 1.767902 0.000000 + 20 1 0 3.979337 0.016097 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6261992 0.6849640 0.5966263 + Leave Link 202 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 445.8998310703 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -382.308267560011 + DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308267560011 IErMin= 1 ErrMin= 1.22D-04 + ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 7.15D-07 BMatP= 7.15D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.92D-05 MaxDP=3.02D-04 OVMax= 3.36D-05 + + Cycle 2 Pass 1 IDiag 1: + E= -382.308268989276 Delta-E= -0.000001429265 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308268989276 IErMin= 2 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 7.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.681D-01 0.107D+01 + Coeff: -0.681D-01 0.107D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.88D-06 MaxDP=4.94D-05 DE=-1.43D-06 OVMax= 2.84D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -382.308268991124 Delta-E= -0.000000001848 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.308268991124 IErMin= 2 ErrMin= 1.02D-05 + ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 7.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.452D-01 0.622D+00 0.423D+00 + Coeff: -0.452D-01 0.622D+00 0.423D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=2.94D-05 DE=-1.85D-09 OVMax= 2.37D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -382.308269001840 Delta-E= -0.000000010716 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308269001840 IErMin= 4 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 8.53D-11 BMatP= 7.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.254D+00 0.188D+00 0.576D+00 + Coeff: -0.187D-01 0.254D+00 0.188D+00 0.576D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.84D-07 MaxDP=6.88D-06 DE=-1.07D-08 OVMax= 5.26D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -382.308269001907 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 7.76D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308269001907 IErMin= 5 ErrMin= 7.76D-07 + ErrMax= 7.76D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 8.53D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-03 0.120D-02 0.114D-01 0.381D+00 0.607D+00 + Coeff: -0.235D-03 0.120D-02 0.114D-01 0.381D+00 0.607D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=2.67D-06 DE=-6.70D-11 OVMax= 2.20D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -382.308269001946 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 5.72D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308269001946 IErMin= 6 ErrMin= 5.72D-08 + ErrMax= 5.72D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 3.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-03-0.341D-02 0.875D-03 0.112D+00 0.205D+00 0.685D+00 + Coeff: 0.203D-03-0.341D-02 0.875D-03 0.112D+00 0.205D+00 0.685D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=1.52D-07 DE=-3.90D-11 OVMax= 2.05D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308269001947 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.46D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.308269001947 IErMin= 7 ErrMin= 9.46D-09 + ErrMax= 9.46D-09 EMaxC= 1.00D-01 BMatC= 9.10D-15 BMatP= 1.49D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.842D-04-0.126D-02-0.346D-03 0.173D-01 0.387D-01 0.252D+00 + Coeff-Com: 0.693D+00 + Coeff: 0.842D-04-0.126D-02-0.346D-03 0.173D-01 0.387D-01 0.252D+00 + Coeff: 0.693D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.81D-09 MaxDP=3.14D-08 DE=-1.02D-12 OVMax= 4.44D-08 + + SCF Done: E(RB+HF-LYP) = -382.308269002 A.U. after 7 cycles + Convg = 0.2812D-08 -V/T = 2.0172 + S**2 = 0.0000 + KE= 3.758472189022D+02 PE=-1.776415784037D+03 EE= 5.723604650625D+02 + Leave Link 502 at Sun Jun 29 23:37:42 2025, MaxMem= 6291456 cpu: 2.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:42 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:42 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole = 2.84217094D-14 5.41788836D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000027687 0.000042129 0.000000000 + 2 6 -0.000025083 -0.000026144 0.000000000 + 3 6 -0.000016523 0.000021281 0.000000000 + 4 6 -0.000027687 -0.000042129 0.000000000 + 5 6 0.000025083 0.000026144 0.000000000 + 6 6 0.000016523 -0.000021281 0.000000000 + 7 1 -0.000000593 0.000003411 0.000000000 + 8 1 0.000011799 0.000009680 0.000000000 + 9 1 0.000000593 -0.000003411 0.000000000 + 10 1 -0.000011799 -0.000009680 0.000000000 + 11 6 0.000039013 0.000025745 0.000000000 + 12 6 -0.000011427 -0.000031183 0.000000000 + 13 1 0.000008044 0.000000512 0.000000000 + 14 1 -0.000003819 0.000010601 0.000000000 + 15 1 0.000004141 0.000001157 0.000000000 + 16 6 -0.000039013 -0.000025745 0.000000000 + 17 6 0.000011427 0.000031183 0.000000000 + 18 1 -0.000008044 -0.000000512 0.000000000 + 19 1 0.000003819 -0.000010601 0.000000000 + 20 1 -0.000004141 -0.000001157 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000042129 RMS 0.000016656 + Leave Link 716 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000029080 RMS 0.000009334 + Search for a local minimum. + Step number 5 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 4 5 + + Trust test= 1.22D+00 RLast= 2.43D-03 DXMaxT set to 4.24D-01 + Eigenvalues --- 0.00235 0.00235 0.01486 0.01596 0.01708 + Eigenvalues --- 0.01708 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14109 0.15788 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 + Eigenvalues --- 0.16093 0.16128 0.21873 0.22000 0.22624 + Eigenvalues --- 0.22952 0.23215 0.23674 0.25000 0.28505 + Eigenvalues --- 0.33152 0.33718 0.33720 0.33724 0.33804 + Eigenvalues --- 0.33873 0.33875 0.33875 0.33875 0.34214 + Eigenvalues --- 0.38612 0.42115 0.42700 0.45094 0.46361 + Eigenvalues --- 0.46473 0.51517 0.60481 0.631071000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.37538568D-08. + Quartic linear search produced a step of 0.01710. + Iteration 1 RMS(Cart)= 0.00005821 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68804 -0.00002 0.00000 -0.00005 -0.00005 2.68799 + R2 2.68573 -0.00002 0.00001 -0.00004 -0.00004 2.68569 + R3 2.82999 0.00000 0.00000 0.00002 0.00002 2.83001 + R4 2.64967 0.00001 0.00000 0.00002 0.00002 2.64969 + R5 2.07613 0.00000 0.00000 -0.00001 -0.00001 2.07612 + R6 2.68573 -0.00002 0.00001 -0.00004 -0.00004 2.68569 + R7 2.07412 0.00002 0.00000 0.00004 0.00004 2.07416 + R8 2.68804 -0.00002 0.00000 -0.00005 -0.00005 2.68799 + R9 2.82999 0.00000 0.00000 0.00002 0.00002 2.83001 + R10 2.64967 0.00001 0.00000 0.00002 0.00002 2.64969 + R11 2.07613 0.00000 0.00000 -0.00001 -0.00001 2.07612 + R12 2.07412 0.00002 0.00000 0.00004 0.00004 2.07416 + R13 2.54042 -0.00003 0.00000 -0.00004 -0.00004 2.54037 + R14 2.07951 -0.00001 0.00000 -0.00002 -0.00002 2.07950 + R15 2.07155 0.00001 0.00000 0.00004 0.00004 2.07158 + R16 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 + R17 2.54042 -0.00003 0.00000 -0.00004 -0.00004 2.54037 + R18 2.07951 -0.00001 0.00000 -0.00002 -0.00002 2.07950 + R19 2.07155 0.00001 0.00000 0.00004 0.00004 2.07158 + R20 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 + A1 2.05569 0.00001 0.00001 0.00003 0.00003 2.05573 + A2 2.08007 0.00002 0.00001 0.00008 0.00009 2.08015 + A3 2.14742 -0.00003 -0.00001 -0.00011 -0.00012 2.14730 + A4 2.11802 0.00000 -0.00001 0.00001 0.00000 2.11803 + A5 2.07741 0.00000 0.00000 0.00002 0.00003 2.07744 + A6 2.08775 -0.00001 0.00000 -0.00004 -0.00003 2.08772 + A7 2.10947 -0.00001 0.00000 -0.00004 -0.00004 2.10943 + A8 2.08351 0.00001 0.00000 0.00003 0.00003 2.08354 + A9 2.09020 0.00000 0.00000 0.00001 0.00001 2.09021 + A10 2.05569 0.00001 0.00001 0.00003 0.00003 2.05573 + A11 2.14742 -0.00003 -0.00001 -0.00011 -0.00012 2.14730 + A12 2.08007 0.00002 0.00001 0.00008 0.00009 2.08015 + A13 2.11802 0.00000 -0.00001 0.00001 0.00000 2.11803 + A14 2.07741 0.00000 0.00000 0.00002 0.00003 2.07744 + A15 2.08775 -0.00001 0.00000 -0.00004 -0.00003 2.08772 + A16 2.10947 -0.00001 0.00000 -0.00004 -0.00004 2.10943 + A17 2.09020 0.00000 0.00000 0.00001 0.00001 2.09021 + A18 2.08351 0.00001 0.00000 0.00003 0.00003 2.08354 + A19 2.20928 0.00001 -0.00001 0.00007 0.00006 2.20934 + A20 1.99746 -0.00001 0.00000 -0.00002 -0.00003 1.99743 + A21 2.07645 -0.00001 0.00001 -0.00005 -0.00004 2.07641 + A22 2.11581 -0.00001 -0.00001 -0.00004 -0.00004 2.11577 + A23 2.14043 0.00001 0.00001 0.00003 0.00004 2.14047 + A24 2.02694 0.00000 0.00000 0.00000 0.00000 2.02694 + A25 2.20928 0.00001 -0.00001 0.00007 0.00006 2.20934 + A26 1.99746 -0.00001 0.00000 -0.00002 -0.00003 1.99743 + A27 2.07645 -0.00001 0.00001 -0.00005 -0.00004 2.07641 + A28 2.11581 -0.00001 -0.00001 -0.00004 -0.00004 2.11577 + A29 2.14043 0.00001 0.00001 0.00003 0.00004 2.14047 + A30 2.02694 0.00000 0.00000 0.00000 0.00000 2.02694 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000029 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.000194 0.001800 YES + RMS Displacement 0.000058 0.001200 YES + Predicted change in Energy=-1.268727D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4224 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.4212 -DE/DX = 0.0 ! + ! R3 R(1,16) 1.4976 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4021 -DE/DX = 0.0 ! + ! R5 R(2,7) 1.0986 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4212 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0976 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.4224 -DE/DX = 0.0 ! + ! R9 R(4,11) 1.4976 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.4021 -DE/DX = 0.0 ! + ! R11 R(5,9) 1.0986 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0976 -DE/DX = 0.0 ! + ! R13 R(11,12) 1.3443 -DE/DX = 0.0 ! + ! R14 R(11,13) 1.1004 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.0962 -DE/DX = 0.0 ! + ! R16 R(12,15) 1.096 -DE/DX = 0.0 ! + ! R17 R(16,17) 1.3443 -DE/DX = 0.0 ! + ! R18 R(16,18) 1.1004 -DE/DX = 0.0 ! + ! R19 R(17,19) 1.0962 -DE/DX = 0.0 ! + ! R20 R(17,20) 1.096 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 117.7826 -DE/DX = 0.0 ! + ! A2 A(2,1,16) 119.179 -DE/DX = 0.0 ! + ! A3 A(6,1,16) 123.0384 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 121.3538 -DE/DX = 0.0 ! + ! A5 A(1,2,7) 119.0269 -DE/DX = 0.0 ! + ! A6 A(3,2,7) 119.6194 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 120.8636 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 119.3765 -DE/DX = 0.0 ! + ! A9 A(4,3,8) 119.7599 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.7826 -DE/DX = 0.0 ! + ! A11 A(3,4,11) 123.0384 -DE/DX = 0.0 ! + ! A12 A(5,4,11) 119.179 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 121.3538 -DE/DX = 0.0 ! + ! A14 A(4,5,9) 119.0269 -DE/DX = 0.0 ! + ! A15 A(6,5,9) 119.6194 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 120.8636 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 119.7599 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.3765 -DE/DX = 0.0 ! + ! A19 A(4,11,12) 126.5826 -DE/DX = 0.0 ! + ! A20 A(4,11,13) 114.4459 -DE/DX = 0.0 ! + ! A21 A(12,11,13) 118.9716 -DE/DX = 0.0 ! + ! A22 A(11,12,14) 121.2271 -DE/DX = 0.0 ! + ! A23 A(11,12,15) 122.6377 -DE/DX = 0.0 ! + ! A24 A(14,12,15) 116.1352 -DE/DX = 0.0 ! + ! A25 A(1,16,17) 126.5826 -DE/DX = 0.0 ! + ! A26 A(1,16,18) 114.4459 -DE/DX = 0.0 ! + ! A27 A(17,16,18) 118.9716 -DE/DX = 0.0 ! + ! A28 A(16,17,19) 121.2271 -DE/DX = 0.0 ! + ! A29 A(16,17,20) 122.6377 -DE/DX = 0.0 ! + ! A30 A(19,17,20) 116.1352 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D4 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! + ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! + ! D8 D(16,1,6,10) 0.0 -DE/DX = 0.0 ! + ! D9 D(2,1,16,17) 180.0 -DE/DX = 0.0 ! + ! D10 D(2,1,16,18) 0.0 -DE/DX = 0.0 ! + ! D11 D(6,1,16,17) 0.0 -DE/DX = 0.0 ! + ! D12 D(6,1,16,18) 180.0 -DE/DX = 0.0 ! + ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! + ! D15 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D16 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! + ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! + ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D20 D(8,3,4,11) 0.0 -DE/DX = 0.0 ! + ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D22 D(3,4,5,9) 180.0 -DE/DX = 0.0 ! + ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! + ! D24 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! + ! D25 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! + ! D26 D(3,4,11,13) 180.0 -DE/DX = 0.0 ! + ! D27 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! + ! D28 D(5,4,11,13) 0.0 -DE/DX = 0.0 ! + ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! + ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! + ! D33 D(4,11,12,14) 180.0 -DE/DX = 0.0 ! + ! D34 D(4,11,12,15) 0.0 -DE/DX = 0.0 ! + ! D35 D(13,11,12,14) 0.0 -DE/DX = 0.0 ! + ! D36 D(13,11,12,15) 180.0 -DE/DX = 0.0 ! + ! D37 D(1,16,17,19) 180.0 -DE/DX = 0.0 ! + ! D38 D(1,16,17,20) 0.0 -DE/DX = 0.0 ! + ! D39 D(18,16,17,19) 0.0 -DE/DX = 0.0 ! + ! D40 D(18,16,17,20) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 14 0.294 Angstoms. + Leave Link 103 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239919 -1.415493 0.000000 + 2 6 0 1.315584 -0.484737 0.000000 + 3 6 0 1.083792 0.898115 0.000000 + 4 6 0 -0.239919 1.415493 0.000000 + 5 6 0 -1.315584 0.484737 0.000000 + 6 6 0 -1.083792 -0.898115 0.000000 + 7 1 0 2.347284 -0.862367 0.000000 + 8 1 0 1.938073 1.587232 0.000000 + 9 1 0 -2.347284 0.862367 0.000000 + 10 1 0 -1.938073 -1.587232 0.000000 + 11 6 0 -0.543352 2.881995 0.000000 + 12 6 0 0.351416 3.885296 0.000000 + 13 1 0 -1.616625 3.124966 0.000000 + 14 1 0 0.030080 4.933357 0.000000 + 15 1 0 1.433629 3.712154 0.000000 + 16 6 0 0.543352 -2.881995 0.000000 + 17 6 0 -0.351416 -3.885296 0.000000 + 18 1 0 1.616625 -3.124966 0.000000 + 19 1 0 -0.030080 -4.933357 0.000000 + 20 1 0 -1.433629 -3.712154 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422449 0.000000 + 3 C 2.462702 1.402143 0.000000 + 4 C 2.871363 2.455700 1.421229 0.000000 + 5 C 2.455700 2.804090 2.434725 1.422449 0.000000 + 6 C 1.421229 2.434725 2.815113 2.462702 1.402143 + 7 H 2.178747 1.098641 2.166959 3.447066 3.902729 + 8 H 3.449650 2.163457 1.097578 2.184752 3.435371 + 9 H 3.447066 3.902729 3.431263 2.178747 1.098641 + 10 H 2.184752 3.435371 3.912623 3.449650 2.163457 + 11 C 4.368285 3.845845 2.565810 1.497565 2.518569 + 12 C 5.301962 4.475132 3.075651 2.539607 3.787175 + 13 H 4.905357 4.650570 3.500160 2.194907 2.657336 + 14 H 6.352317 5.568506 4.170550 3.528211 4.647692 + 15 H 5.264761 4.198551 2.835702 2.841728 4.239622 + 16 C 1.497565 2.518569 3.818548 4.368285 3.845845 + 17 C 2.539607 3.787175 4.994081 5.301962 4.475132 + 18 H 2.194907 2.657336 4.058213 4.905357 4.650570 + 19 H 3.528211 4.647692 5.936900 6.352317 5.568506 + 20 H 2.841728 4.239622 5.252808 5.264761 4.198551 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.431263 0.000000 + 8 H 3.912623 2.483544 0.000000 + 9 H 2.166959 5.001368 4.346230 0.000000 + 10 H 1.097578 4.346230 5.010163 2.483544 0.000000 + 11 C 3.818548 4.730331 2.798907 2.707964 4.681799 + 12 C 4.994081 5.150126 2.792593 4.052294 5.932144 + 13 H 4.058213 5.622402 3.873048 2.377650 4.723150 + 14 H 5.936900 6.241783 3.851881 4.714321 6.811147 + 15 H 5.252808 4.664870 2.183977 4.734616 6.281072 + 16 C 2.565810 2.707964 4.681799 4.730331 2.798907 + 17 C 3.075651 4.052294 5.932144 5.150126 2.792593 + 18 H 3.500160 2.377650 4.723150 5.622402 3.873048 + 19 H 4.170550 4.714321 6.811147 6.241783 3.851881 + 20 H 2.835702 4.734616 6.281072 4.664870 2.183977 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344330 0.000000 + 13 H 1.100431 2.109807 0.000000 + 14 H 2.130003 1.096216 2.445796 0.000000 + 15 H 2.144206 1.095976 3.106258 1.860453 0.000000 + 16 C 5.865536 6.770013 6.383501 7.832189 6.653976 + 17 C 6.770013 7.802312 7.123520 8.826902 7.804335 + 18 H 6.383501 7.123520 7.036729 8.213020 6.839569 + 19 H 7.832189 8.826902 8.213020 9.866898 8.768541 + 20 H 6.653976 7.804335 6.839569 8.768541 7.958739 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344330 0.000000 + 18 H 1.100431 2.109807 0.000000 + 19 H 2.130003 1.096216 2.445796 0.000000 + 20 H 2.144206 1.095976 3.106258 1.860453 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231030 0.738747 0.000000 + 2 6 0 -0.027443 1.401776 0.000000 + 3 6 0 -1.231030 0.682482 0.000000 + 4 6 0 -1.231030 -0.738747 0.000000 + 5 6 0 0.027443 -1.401776 0.000000 + 6 6 0 1.231030 -0.682482 0.000000 + 7 1 0 -0.051300 2.500158 0.000000 + 8 1 0 -2.183852 1.227282 0.000000 + 9 1 0 0.051300 -2.500158 0.000000 + 10 1 0 2.183852 -1.227282 0.000000 + 11 6 0 -2.486447 -1.555220 0.000000 + 12 6 0 -3.746634 -1.087083 0.000000 + 13 1 0 -2.322037 -2.643300 0.000000 + 14 1 0 -4.605805 -1.767902 0.000000 + 15 1 0 -3.979337 -0.016097 0.000000 + 16 6 0 2.486447 1.555220 0.000000 + 17 6 0 3.746634 1.087083 0.000000 + 18 1 0 2.322037 2.643300 0.000000 + 19 1 0 4.605805 1.767902 0.000000 + 20 1 0 3.979337 0.016097 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6261992 0.6849640 0.5966263 + Leave Link 202 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l601.exe) + Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00678 + Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 + Alpha occ. eigenvalues -- -0.80950 -0.75398 -0.71796 -0.69978 -0.66749 + Alpha occ. eigenvalues -- -0.58869 -0.55891 -0.53167 -0.51017 -0.45745 + Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39795 -0.39606 -0.37396 + Alpha occ. eigenvalues -- -0.35113 -0.34730 -0.32450 -0.31127 -0.29280 + Alpha occ. eigenvalues -- -0.28745 -0.26354 -0.21244 -0.19505 -0.15306 + Alpha virt. eigenvalues -- 0.03740 0.09038 0.11060 0.18219 0.27252 + Alpha virt. eigenvalues -- 0.33229 0.34075 0.37941 0.38144 0.41094 + Alpha virt. eigenvalues -- 0.41193 0.42674 0.43962 0.45280 0.47829 + Alpha virt. eigenvalues -- 0.52624 0.54580 0.57602 0.59947 0.62497 + Alpha virt. eigenvalues -- 0.63974 0.68275 0.71718 0.77951 0.79457 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.778696 0.488792 -0.026982 -0.009772 -0.027142 0.488299 + 2 C 0.488792 4.815046 0.508972 -0.027142 -0.011064 -0.030715 + 3 C -0.026982 0.508972 4.810718 0.488299 -0.030715 -0.010508 + 4 C -0.009772 -0.027142 0.488299 4.778696 0.488792 -0.026982 + 5 C -0.027142 -0.011064 -0.030715 0.488792 4.815046 0.508972 + 6 C 0.488299 -0.030715 -0.010508 -0.026982 0.508972 4.810718 + 7 H -0.025298 0.387929 -0.025214 0.001335 0.000039 0.001342 + 8 H 0.001331 -0.025277 0.387888 -0.024565 0.001347 0.000032 + 9 H 0.001335 0.000039 0.001342 -0.025298 0.387929 -0.025214 + 10 H -0.024565 0.001347 0.000032 0.001331 -0.025277 0.387888 + 11 C 0.000016 0.000749 -0.024069 0.411876 -0.028759 0.000818 + 12 C 0.000000 0.000015 -0.003973 -0.023801 0.000680 -0.000007 + 13 H -0.000001 -0.000017 0.001086 -0.026061 -0.003958 0.000022 + 14 H 0.000000 0.000000 0.000018 0.001320 -0.000016 0.000000 + 15 H 0.000000 -0.000012 -0.000565 -0.003535 0.000013 0.000000 + 16 C 0.411876 -0.028759 0.000818 0.000016 0.000749 -0.024069 + 17 C -0.023801 0.000680 -0.000007 0.000000 0.000015 -0.003973 + 18 H -0.026061 -0.003958 0.000022 -0.000001 -0.000017 0.001086 + 19 H 0.001320 -0.000016 0.000000 0.000000 0.000000 0.000018 + 20 H -0.003535 0.000013 0.000000 0.000000 -0.000012 -0.000565 + 7 8 9 10 11 12 + 1 C -0.025298 0.001331 0.001335 -0.024565 0.000016 0.000000 + 2 C 0.387929 -0.025277 0.000039 0.001347 0.000749 0.000015 + 3 C -0.025214 0.387888 0.001342 0.000032 -0.024069 -0.003973 + 4 C 0.001335 -0.024565 -0.025298 0.001331 0.411876 -0.023801 + 5 C 0.000039 0.001347 0.387929 -0.025277 -0.028759 0.000680 + 6 C 0.001342 0.000032 -0.025214 0.387888 0.000818 -0.000007 + 7 H 0.588883 -0.003828 0.000002 -0.000034 -0.000014 0.000000 + 8 H -0.003828 0.586991 -0.000034 0.000002 -0.003040 -0.000610 + 9 H 0.000002 -0.000034 0.588883 -0.003828 -0.003900 0.000029 + 10 H -0.000034 0.000002 -0.003828 0.586991 -0.000015 0.000000 + 11 C -0.000014 -0.003040 -0.003900 -0.000015 4.798270 0.586062 + 12 C 0.000000 -0.000610 0.000029 0.000000 0.586062 4.849846 + 13 H 0.000000 0.000019 0.001032 -0.000002 0.386250 -0.027656 + 14 H 0.000000 -0.000017 -0.000002 0.000000 -0.024044 0.388268 + 15 H 0.000002 0.000563 0.000001 0.000000 -0.023820 0.385957 + 16 C -0.003900 -0.000015 -0.000014 -0.003040 0.000000 0.000000 + 17 C 0.000029 0.000000 0.000000 -0.000610 0.000000 0.000000 + 18 H 0.001032 -0.000002 0.000000 0.000019 0.000000 0.000000 + 19 H -0.000002 0.000000 0.000000 -0.000017 0.000000 0.000000 + 20 H 0.000001 0.000000 0.000002 0.000563 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 0.000000 0.411876 -0.023801 -0.026061 + 2 C -0.000017 0.000000 -0.000012 -0.028759 0.000680 -0.003958 + 3 C 0.001086 0.000018 -0.000565 0.000818 -0.000007 0.000022 + 4 C -0.026061 0.001320 -0.003535 0.000016 0.000000 -0.000001 + 5 C -0.003958 -0.000016 0.000013 0.000749 0.000015 -0.000017 + 6 C 0.000022 0.000000 0.000000 -0.024069 -0.003973 0.001086 + 7 H 0.000000 0.000000 0.000002 -0.003900 0.000029 0.001032 + 8 H 0.000019 -0.000017 0.000563 -0.000015 0.000000 -0.000002 + 9 H 0.001032 -0.000002 0.000001 -0.000014 0.000000 0.000000 + 10 H -0.000002 0.000000 0.000000 -0.003040 -0.000610 0.000019 + 11 C 0.386250 -0.024044 -0.023820 0.000000 0.000000 0.000000 + 12 C -0.027656 0.388268 0.385957 0.000000 0.000000 0.000000 + 13 H 0.595442 -0.005088 0.002044 0.000000 0.000000 0.000000 + 14 H -0.005088 0.583934 -0.023721 0.000000 0.000000 0.000000 + 15 H 0.002044 -0.023721 0.586740 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 4.798270 0.586062 0.386250 + 17 C 0.000000 0.000000 0.000000 0.586062 4.849846 -0.027656 + 18 H 0.000000 0.000000 0.000000 0.386250 -0.027656 0.595442 + 19 H 0.000000 0.000000 0.000000 -0.024044 0.388268 -0.005088 + 20 H 0.000000 0.000000 0.000000 -0.023820 0.385957 0.002044 + 19 20 + 1 C 0.001320 -0.003535 + 2 C -0.000016 0.000013 + 3 C 0.000000 0.000000 + 4 C 0.000000 0.000000 + 5 C 0.000000 -0.000012 + 6 C 0.000018 -0.000565 + 7 H -0.000002 0.000001 + 8 H 0.000000 0.000000 + 9 H 0.000000 0.000002 + 10 H -0.000017 0.000563 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 H 0.000000 0.000000 + 15 H 0.000000 0.000000 + 16 C -0.024044 -0.023820 + 17 C 0.388268 0.385957 + 18 H -0.005088 0.002044 + 19 H 0.583934 -0.023721 + 20 H -0.023721 0.586740 + Mulliken atomic charges: + 1 + 1 C -0.004506 + 2 C -0.076621 + 3 C -0.077162 + 4 C -0.004506 + 5 C -0.076621 + 6 C -0.077162 + 7 H 0.077694 + 8 H 0.079214 + 9 H 0.077694 + 10 H 0.079214 + 11 C -0.076379 + 12 C -0.154811 + 13 H 0.076888 + 14 H 0.079348 + 15 H 0.076334 + 16 C -0.076379 + 17 C -0.154811 + 18 H 0.076888 + 19 H 0.079348 + 20 H 0.076334 + Sum of Mulliken charges= 0.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004506 + 2 C 0.001073 + 3 C 0.002053 + 4 C -0.004506 + 5 C 0.001073 + 6 C 0.002053 + 7 H 0.000000 + 8 H 0.000000 + 9 H 0.000000 + 10 H 0.000000 + 11 C 0.000509 + 12 C 0.000871 + 13 H 0.000000 + 14 H 0.000000 + 15 H 0.000000 + 16 C 0.000509 + 17 C 0.000871 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of Mulliken charges= 0.00000 + Electronic spatial extent (au): = 1861.6801 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.6963 YY= -50.2415 ZZ= -58.6254 + XY= -0.1142 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4914 YY= 2.9462 ZZ= -5.4377 + XY= -0.1142 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1670.4505 YYYY= -530.2326 ZZZZ= -47.6115 XXXY= -253.7250 + XXXZ= 0.0000 YYYX= -258.1932 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -363.3883 XXZZ= -328.7378 YYZZ= -111.0426 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -99.9008 + N-N= 4.458998310703D+02 E-N=-1.776415783607D+03 KE= 3.758472189022D+02 + Symmetry AG KE= 1.814053967364D+02 + Symmetry BG KE= 7.823317917192D+00 + Symmetry AU KE= 4.696971528799D+00 + Symmetry BU KE= 1.819215327199D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l9999.exe) + 1\1\GINC-OSMIUM\FOpt\RB3LYP\STO-3G\C10H10\ERIC\29-Jun-2025\0\\#p b3lyp + /sto-3g opt\\dvb\\0,1\C,0.2399188412,-1.4154929597,0.\C,1.3155837401,- + 0.48473668,0.\C,1.0837921937,0.8981148691,0.\C,-0.2399188412,1.4154929 + 597,0.\C,-1.3155837401,0.48473668,0.\C,-1.0837921937,-0.8981148691,0.\ + H,2.3472844046,-0.8623670876,0.\H,1.9380727304,1.5872323702,0.\H,-2.34 + 72844046,0.8623670876,0.\H,-1.9380727304,-1.5872323702,0.\C,-0.5433524 + 356,2.881994987,0.\C,0.3514159344,3.8852962036,0.\H,-1.6166250473,3.12 + 49660581,0.\H,0.0300802412,4.9333573735,0.\H,1.4336288926,3.712154374, + 0.\C,0.5433524356,-2.881994987,0.\C,-0.3514159344,-3.8852962036,0.\H,1 + .6166250473,-3.1249660581,0.\H,-0.0300802412,-4.9333573735,0.\H,-1.433 + 6288926,-3.712154374,0.\\Version=AM64L-G03RevE.01\State=1-AG\HF=-382.3 + 08269\RMSD=2.812e-09\RMSF=1.666e-05\Thermal=0.\Dipole=0.,0.,0.\PG=C02H + [SGH(C10H10)]\\@ + + + THE LENGTH OF A MEETING IS PROPORTIONAL TO THE + SQUARE OF THE PARTICIPANTS. + Job cpu time: 0 days 0 hours 0 minutes 18.1 seconds. + File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 + Normal termination of Gaussian 03 at Sun Jun 29 23:37:43 2025. diff --git a/FChk/Gaussian03/dvb_gopt_qchem_unconverged.fchk b/FChk/Gaussian03/dvb_gopt_qchem_unconverged.fchk new file mode 100644 index 0000000..1af6f28 --- /dev/null +++ b/FChk/Gaussian03/dvb_gopt_qchem_unconverged.fchk @@ -0,0 +1,1196 @@ +dvb not allowed to optimize fully +FOpt RB3LYP STO-3G +Number of atoms I 20 +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Number of basis functions I 60 +Number of independant functions I 60 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Info1-9 I N= 9 + 27 27 0 0 0 100 + 2 18 -501 +Num ILSW I 100 +ILSW I N= 100 + 0 0 0 0 2 0 + 0 0 0 0 402 200000 + 0 0 -1 0 0 0 + 0 800000 0 0 1 0 + 1 0 0 0 1000000 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 0 1 720000 810000 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Number of contracted shells I 30 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Number of primitive shells I 90 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Virial Ratio R 2.017258766311346E+00 +SCF Energy R -3.823076507105122E+02 +Total Energy R -3.823076507105122E+02 +RMS Force R 1.876941409472587E-03 +RMS Density R 6.550475347439937E-09 +Atomic numbers I N= 20 + 6 6 6 6 6 6 + 1 1 1 1 6 6 + 1 1 1 6 6 1 + 1 1 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 60 + 2.32552353E+00 1.38146848E+00 0.00000000E+00 -4.06864984E-02 2.66164368E+00 + 0.00000000E+00 -2.32552353E+00 1.30861798E+00 0.00000000E+00 -2.32552353E+00 + -1.38146848E+00 0.00000000E+00 4.06864984E-02 -2.66164368E+00 0.00000000E+00 + 2.32552353E+00 -1.30861798E+00 0.00000000E+00 -7.51384913E-02 4.73730756E+00 + 0.00000000E+00 -4.13081450E+00 2.32770321E+00 0.00000000E+00 7.51384913E-02 + -4.73730756E+00 0.00000000E+00 4.13081450E+00 -2.32770321E+00 0.00000000E+00 + -4.72317111E+00 -2.89875246E+00 0.00000000E+00 -7.06966510E+00 -1.91428307E+00 + 0.00000000E+00 -4.43118492E+00 -4.95698866E+00 0.00000000E+00 -8.76799590E+00 + -3.10153471E+00 0.00000000E+00 -7.41306000E+00 1.27890483E-01 0.00000000E+00 + 4.72317111E+00 2.89875246E+00 0.00000000E+00 7.06966510E+00 1.91428307E+00 + 0.00000000E+00 4.43118492E+00 4.95698866E+00 0.00000000E+00 8.76799590E+00 + 3.10153471E+00 0.00000000E+00 7.41306000E+00 -1.27890483E-01 0.00000000E+00 +Int Atom Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Force Field I 0 +MM charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 20 + 12 12 12 12 12 12 + 1 1 1 1 12 12 + 1 1 1 12 12 1 + 1 1 +Real atomic weights R N= 20 + 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 + 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 +Atom residue info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom fragment info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom residue num I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Nuclear spins I N= 20 + 0 0 0 0 0 0 + 1 1 1 1 0 0 + 1 1 1 0 0 1 + 1 1 +Nuclear ZEff R N= 20 + -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 + -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear QMom R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 +MicOpt I N= 20 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 +Constraint Structure R N= 60 + 2.28298303E+00 1.31791169E+00 0.00000000E+00 -4.44595553E-04 2.63583936E+00 + 0.00000000E+00 -2.28298303E+00 1.31806449E+00 0.00000000E+00 -2.28298303E+00 + -1.31791169E+00 0.00000000E+00 4.44595553E-04 -2.63583936E+00 0.00000000E+00 + 2.28298303E+00 -1.31806449E+00 0.00000000E+00 -2.76116384E-05 4.71388636E+00 + 0.00000000E+00 -4.08288061E+00 2.35673896E+00 0.00000000E+00 2.76116384E-05 + -4.71388636E+00 0.00000000E+00 4.08288061E+00 -2.35673896E+00 0.00000000E+00 + -4.80339995E+00 -2.77338565E+00 0.00000000E+00 -7.02997501E+00 -1.62426238E+00 + 0.00000000E+00 -4.60736605E+00 -4.83952311E+00 0.00000000E+00 -8.82759658E+00 + -2.66153613E+00 0.00000000E+00 -7.22600891E+00 4.41875102E-01 0.00000000E+00 + 4.80339995E+00 2.77338565E+00 0.00000000E+00 7.02997501E+00 1.62426238E+00 + 0.00000000E+00 4.60736605E+00 4.83952311E+00 0.00000000E+00 8.82759658E+00 + 2.66153613E+00 0.00000000E+00 7.22600891E+00 -4.41875102E-01 0.00000000E+00 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 20 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 +Atom Modifiers I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Int Atom Modified Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Link Atoms I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom Modified MM Charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Link Distances R N= 80 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +MxBond I 3 +NBond I N= 20 + 3 3 3 3 3 3 + 1 1 1 1 3 3 + 1 1 1 3 3 1 + 1 1 +IBond I N= 60 + 2 6 16 1 3 7 + 2 4 8 3 5 11 + 4 6 9 1 5 10 + 2 0 0 3 0 0 + 5 0 0 6 0 0 + 4 12 13 11 14 15 + 11 0 0 12 0 0 + 12 0 0 1 17 18 + 16 19 20 16 0 0 + 17 0 0 17 0 0 +RBond R N= 60 + 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 + 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 + 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 + 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 -1 + 0 0 0 0 0 -1 + 0 -1 0 0 0 0 + -1 0 -1 0 0 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 6 + 7 8 9 10 11 11 + 12 12 13 14 15 16 + 16 17 17 18 19 20 +Primitive exponents R N= 90 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 + 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 +Contraction coefficients R N= 90 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 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0.00000000E+00 -4.06864984E-02 2.66164368E+00 + 0.00000000E+00 -2.32552353E+00 1.30861798E+00 0.00000000E+00 -2.32552353E+00 + -1.38146848E+00 0.00000000E+00 4.06864984E-02 -2.66164368E+00 0.00000000E+00 + 2.32552353E+00 -1.30861798E+00 0.00000000E+00 -7.51384913E-02 4.73730756E+00 + 0.00000000E+00 -4.13081450E+00 2.32770321E+00 0.00000000E+00 7.51384913E-02 + -4.73730756E+00 0.00000000E+00 4.13081450E+00 -2.32770321E+00 0.00000000E+00 + -4.72317111E+00 -2.89875246E+00 0.00000000E+00 -7.06966510E+00 -1.91428307E+00 + 0.00000000E+00 -4.43118492E+00 -4.95698866E+00 0.00000000E+00 -8.76799590E+00 + -3.10153471E+00 0.00000000E+00 -7.41306000E+00 1.27890483E-01 0.00000000E+00 + 4.72317111E+00 2.89875246E+00 0.00000000E+00 7.06966510E+00 1.91428307E+00 + 0.00000000E+00 4.43118492E+00 4.95698866E+00 0.00000000E+00 8.76799590E+00 + 3.10153471E+00 0.00000000E+00 7.41306000E+00 -1.27890483E-01 0.00000000E+00 +Opt point 1 Gradient at each geome R N= 300 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + -4.36521618E-02 -2.33118511E-02 0.00000000E+00 1.16193677E-02 -1.52659480E-02 + 0.00000000E+00 4.34082973E-03 -1.84295225E-02 0.00000000E+00 4.36521618E-02 + 2.33118511E-02 0.00000000E+00 -1.16193677E-02 1.52659480E-02 0.00000000E+00 + -4.34082973E-03 1.84295225E-02 0.00000000E+00 -5.75676077E-04 1.13602823E-03 + 0.00000000E+00 -3.39314028E-03 2.72898379E-04 0.00000000E+00 5.75676077E-04 + -1.13602823E-03 0.00000000E+00 3.39314028E-03 -2.72898379E-04 0.00000000E+00 + -3.73268351E-02 -8.14714260E-03 0.00000000E+00 2.50291460E-02 -4.56997055E-03 + 0.00000000E+00 2.66935109E-03 1.24220425E-03 0.00000000E+00 -2.03634273E-03 + 1.39635852E-03 0.00000000E+00 -7.90620363E-04 2.51435093E-03 0.00000000E+00 + 3.73268351E-02 8.14714260E-03 0.00000000E+00 -2.50291460E-02 4.56997055E-03 + 0.00000000E+00 -2.66935109E-03 -1.24220425E-03 0.00000000E+00 2.03634273E-03 + -1.39635852E-03 0.00000000E+00 7.90620363E-04 -2.51435093E-03 0.00000000E+00 + -1.54210813E-03 -3.93524824E-02 0.00000000E+00 1.10322798E-02 3.83403106E-03 + 0.00000000E+00 9.22302209E-03 -6.57801974E-03 0.00000000E+00 1.54210813E-03 + 3.93524824E-02 0.00000000E+00 -1.10322798E-02 -3.83403106E-03 0.00000000E+00 + -9.22302209E-03 6.57801974E-03 0.00000000E+00 -1.22844218E-03 -4.19870965E-04 + 0.00000000E+00 -1.50432471E-03 -3.42243426E-03 0.00000000E+00 1.22844218E-03 + 4.19870965E-04 0.00000000E+00 1.50432471E-03 3.42243426E-03 0.00000000E+00 + -3.47392361E-03 -3.06141156E-02 0.00000000E+00 8.29705536E-03 1.52724941E-02 + 0.00000000E+00 1.10193397E-03 3.79180666E-03 0.00000000E+00 -2.94784832E-03 + -7.32605271E-04 0.00000000E+00 -2.50941971E-03 6.28513882E-04 0.00000000E+00 + 3.47392361E-03 3.06141156E-02 0.00000000E+00 -8.29705536E-03 -1.52724941E-02 + 0.00000000E+00 -1.10193397E-03 -3.79180666E-03 0.00000000E+00 2.94784832E-03 + 7.32605271E-04 0.00000000E+00 2.50941971E-03 -6.28513882E-04 0.00000000E+00 + -2.09592993E-02 -1.13523041E-02 0.00000000E+00 5.87201786E-03 -2.68467403E-03 + 0.00000000E+00 -2.56412707E-03 -5.47484807E-03 0.00000000E+00 2.09592993E-02 + 1.13523041E-02 0.00000000E+00 -5.87201786E-03 2.68467403E-03 0.00000000E+00 + 2.56412707E-03 5.47484807E-03 0.00000000E+00 -7.51323490E-04 4.82708709E-04 + 0.00000000E+00 -2.29845960E-03 -6.68623101E-04 0.00000000E+00 7.51323490E-04 + -4.82708709E-04 0.00000000E+00 2.29845960E-03 6.68623101E-04 0.00000000E+00 + -1.66623431E-02 -1.02944365E-02 0.00000000E+00 9.77877641E-03 2.12526504E-03 + 0.00000000E+00 3.26758544E-03 6.92443082E-04 0.00000000E+00 -1.71119439E-03 + 1.82592897E-03 0.00000000E+00 -6.83572734E-04 1.41951050E-03 0.00000000E+00 + 1.66623431E-02 1.02944365E-02 0.00000000E+00 -9.77877641E-03 -2.12526504E-03 + 0.00000000E+00 -3.26758544E-03 -6.92443082E-04 0.00000000E+00 1.71119439E-03 + -1.82592897E-03 0.00000000E+00 6.83572734E-04 -1.41951050E-03 0.00000000E+00 + -1.55299829E-03 -8.39955472E-04 0.00000000E+00 1.99663027E-03 3.81953292E-03 + 0.00000000E+00 -4.73471417E-03 2.09084037E-03 0.00000000E+00 1.55299829E-03 + 8.39955472E-04 0.00000000E+00 -1.99663027E-03 -3.81953292E-03 0.00000000E+00 + 4.73471417E-03 -2.09084037E-03 0.00000000E+00 -4.41262272E-04 -4.74144652E-05 + 0.00000000E+00 -5.71500623E-04 -1.03940586E-03 0.00000000E+00 4.41262272E-04 + 4.74144652E-05 0.00000000E+00 5.71500623E-04 1.03940586E-03 0.00000000E+00 + -1.78263967E-04 -5.82696726E-03 0.00000000E+00 -3.74201338E-04 3.44427774E-03 + 0.00000000E+00 2.47582555E-03 2.93985585E-04 0.00000000E+00 -1.11393201E-03 + 1.40800476E-03 0.00000000E+00 -4.02986059E-04 1.06057644E-04 0.00000000E+00 + 1.78263967E-04 5.82696726E-03 0.00000000E+00 3.74201338E-04 -3.44427774E-03 + 0.00000000E+00 -2.47582555E-03 -2.93985585E-04 0.00000000E+00 1.11393201E-03 + -1.40800476E-03 0.00000000E+00 4.02986059E-04 -1.06057644E-04 0.00000000E+00 +Optimization Number of geometries I N= 1 + 5 diff --git a/FChk/Gaussian03/dvb_gopt_qchem_unconverged.in b/FChk/Gaussian03/dvb_gopt_qchem_unconverged.in new file mode 100644 index 0000000..82bccbd --- /dev/null +++ b/FChk/Gaussian03/dvb_gopt_qchem_unconverged.in @@ -0,0 +1,27 @@ +%chk=dvb_gopt_qchem_unconverged.chk +#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) + +dvb not allowed to optimize fully + +0 1 +C 0.27867948 -1.36683162 0.00000000 +C 1.32303041 -0.44173575 0.00000000 +C 1.04434506 0.92484978 0.00000000 +C -0.27867948 1.36683162 0.00000000 +C -1.32303041 0.44173575 0.00000000 +C -1.04434506 -0.92484978 0.00000000 +H 2.36595443 -0.79037726 0.00000000 +H 1.86746094 1.65407997 0.00000000 +H -2.36595443 0.79037726 0.00000000 +H -1.86746094 -1.65407997 0.00000000 +C -0.58659169 2.87589931 0.00000000 +C 0.36350188 3.80076420 0.00000000 +H -1.65647768 3.12394312 0.00000000 +H 0.14429560 4.87693235 0.00000000 +H 1.43338788 3.55272039 0.00000000 +C 0.58659169 -2.87589931 0.00000000 +C -0.36350188 -3.80076420 0.00000000 +H 1.65647768 -3.12394312 0.00000000 +H -0.14429560 -4.87693235 0.00000000 +H -1.43338788 -3.55272039 0.00000000 + diff --git a/FChk/Gaussian03/dvb_gopt_qchem_unconverged.out b/FChk/Gaussian03/dvb_gopt_qchem_unconverged.out new file mode 100644 index 0000000..43b9a9e --- /dev/null +++ b/FChk/Gaussian03/dvb_gopt_qchem_unconverged.out @@ -0,0 +1,3342 @@ + Entering Gaussian System, Link 0=g03 + Initial command: + /home/eric/data/opt/apps/gaussian/g03E.01/g03/l1.exe /tmp/Gau-2151700.inp -scrdir=/tmp/ + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g03E.01/g03/l1.exe PID= 2151702. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. + All Rights Reserved. + + This is the Gaussian(R) 03 program. It is based on the + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 03, Revision E.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, + K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, + V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, + G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, + R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, + H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, + V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, + O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, + J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, + J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, + I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, + C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, + B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, + Gaussian, Inc., Wallingford CT, 2004. + + ****************************************** + Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 + 29-Jun-2025 + ****************************************** + %chk=dvb_gopt_qchem_unconverged.chk + ------------------------------------------ + #p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) + ------------------------------------------ + 1/6=5,8=1,14=-1,18=20,26=3,38=1/1,3; + 2/9=110,17=6,18=5,40=1/2; + 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=5,8=1,14=-1,18=20/3(3); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99//99; + 2/9=110/2; + 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/6=5,8=1,14=-1,18=20/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sun Jun 29 23:37:28 2025, MaxMem= 0 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l101.exe) + --------------------------------- + dvb not allowed to optimize fully + --------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.27868 -1.36683 0. + C 1.32303 -0.44174 0. + C 1.04435 0.92485 0. + C -0.27868 1.36683 0. + C -1.32303 0.44174 0. + C -1.04435 -0.92485 0. + H 2.36595 -0.79038 0. + H 1.86746 1.65408 0. + H -2.36595 0.79038 0. + H -1.86746 -1.65408 0. + C -0.58659 2.8759 0. + C 0.3635 3.80076 0. + H -1.65648 3.12394 0. + H 0.1443 4.87693 0. + H 1.43339 3.55272 0. + C 0.58659 -2.8759 0. + C -0.3635 -3.80076 0. + H 1.65648 -3.12394 0. + H -0.1443 -4.87693 0. + H -1.43339 -3.55272 0. + + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 1 1 12 12 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3949 estimate D2E/DX2 ! + ! R3 R(1,16) 1.5402 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! + ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! + ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! + ! R9 R(4,11) 1.5402 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3947 estimate D2E/DX2 ! + ! R11 R(5,9) 1.0997 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0997 estimate D2E/DX2 ! + ! R13 R(11,12) 1.3259 estimate D2E/DX2 ! + ! R14 R(11,13) 1.0983 estimate D2E/DX2 ! + ! R15 R(12,14) 1.0983 estimate D2E/DX2 ! + ! R16 R(12,15) 1.0983 estimate D2E/DX2 ! + ! R17 R(16,17) 1.3259 estimate D2E/DX2 ! + ! R18 R(16,18) 1.0983 estimate D2E/DX2 ! + ! R19 R(17,19) 1.0983 estimate D2E/DX2 ! + ! R20 R(17,20) 1.0983 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9923 estimate D2E/DX2 ! + ! A2 A(2,1,16) 120.0024 estimate D2E/DX2 ! + ! A3 A(6,1,16) 120.0053 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! + ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! + ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.9991 estimate D2E/DX2 ! + ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! + ! A9 A(4,3,8) 119.9881 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.9923 estimate D2E/DX2 ! + ! A11 A(3,4,11) 120.0053 estimate D2E/DX2 ! + ! A12 A(5,4,11) 120.0024 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.0086 estimate D2E/DX2 ! + ! A14 A(4,5,9) 119.9808 estimate D2E/DX2 ! + ! A15 A(6,5,9) 120.0106 estimate D2E/DX2 ! + ! A16 A(1,6,5) 119.9991 estimate D2E/DX2 ! + ! A17 A(1,6,10) 119.9881 estimate D2E/DX2 ! + ! A18 A(5,6,10) 120.0128 estimate D2E/DX2 ! + ! A19 A(4,11,12) 122.6967 estimate D2E/DX2 ! + ! A20 A(4,11,13) 114.5853 estimate D2E/DX2 ! + ! A21 A(12,11,13) 122.718 estimate D2E/DX2 ! + ! A22 A(11,12,14) 122.7159 estimate D2E/DX2 ! + ! A23 A(11,12,15) 122.718 estimate D2E/DX2 ! + ! A24 A(14,12,15) 114.5661 estimate D2E/DX2 ! + ! A25 A(1,16,17) 122.6967 estimate D2E/DX2 ! + ! A26 A(1,16,18) 114.5853 estimate D2E/DX2 ! + ! A27 A(17,16,18) 122.718 estimate D2E/DX2 ! + ! A28 A(16,17,19) 122.7159 estimate D2E/DX2 ! + ! A29 A(16,17,20) 122.718 estimate D2E/DX2 ! + ! A30 A(19,17,20) 114.5661 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! + ! D2 D(6,1,2,7) 180.0 estimate D2E/DX2 ! + ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! + ! D4 D(16,1,2,7) 0.0 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! + ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! + ! D8 D(16,1,6,10) 0.0 estimate D2E/DX2 ! + ! D9 D(2,1,16,17) 180.0 estimate D2E/DX2 ! + ! D10 D(2,1,16,18) 0.0 estimate D2E/DX2 ! + ! D11 D(6,1,16,17) 0.0 estimate D2E/DX2 ! + ! D12 D(6,1,16,18) 180.0 estimate D2E/DX2 ! + ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! + ! D15 D(7,2,3,4) 180.0 estimate D2E/DX2 ! + ! D16 D(7,2,3,8) 0.0 estimate D2E/DX2 ! + ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D18 D(2,3,4,11) 180.0 estimate D2E/DX2 ! + ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! + ! D20 D(8,3,4,11) 0.0 estimate D2E/DX2 ! + ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! + ! D22 D(3,4,5,9) 180.0 estimate D2E/DX2 ! + ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! + ! D24 D(11,4,5,9) 0.0 estimate D2E/DX2 ! + ! D25 D(3,4,11,12) 0.0 estimate D2E/DX2 ! + ! D26 D(3,4,11,13) 180.0 estimate D2E/DX2 ! + ! D27 D(5,4,11,12) 180.0 estimate D2E/DX2 ! + ! D28 D(5,4,11,13) 0.0 estimate D2E/DX2 ! + ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! + ! D30 D(4,5,6,10) 180.0 estimate D2E/DX2 ! + ! D31 D(9,5,6,1) 180.0 estimate D2E/DX2 ! + ! D32 D(9,5,6,10) 0.0 estimate D2E/DX2 ! + ! D33 D(4,11,12,14) 180.0 estimate D2E/DX2 ! + ! D34 D(4,11,12,15) 0.0 estimate D2E/DX2 ! + ! D35 D(13,11,12,14) 0.0 estimate D2E/DX2 ! + ! D36 D(13,11,12,15) 180.0 estimate D2E/DX2 ! + ! D37 D(1,16,17,19) 180.0 estimate D2E/DX2 ! + ! D38 D(1,16,17,20) 0.0 estimate D2E/DX2 ! + ! D39 D(18,16,17,19) 0.0 estimate D2E/DX2 ! + ! D40 D(18,16,17,20) 180.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=1.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 5 maximum allowed number of steps= 120. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.278679 -1.366832 0.000000 + 2 6 0 1.323030 -0.441736 0.000000 + 3 6 0 1.044345 0.924850 0.000000 + 4 6 0 -0.278679 1.366832 0.000000 + 5 6 0 -1.323030 0.441736 0.000000 + 6 6 0 -1.044345 -0.924850 0.000000 + 7 1 0 2.365954 -0.790377 0.000000 + 8 1 0 1.867461 1.654080 0.000000 + 9 1 0 -2.365954 0.790377 0.000000 + 10 1 0 -1.867461 -1.654080 0.000000 + 11 6 0 -0.586592 2.875899 0.000000 + 12 6 0 0.363502 3.800764 0.000000 + 13 1 0 -1.656478 3.123943 0.000000 + 14 1 0 0.144296 4.876932 0.000000 + 15 1 0 1.433388 3.552720 0.000000 + 16 6 0 0.586592 -2.875899 0.000000 + 17 6 0 -0.363502 -3.800764 0.000000 + 18 1 0 1.656478 -3.123943 0.000000 + 19 1 0 -0.144296 -4.876932 0.000000 + 20 1 0 -1.433388 -3.552720 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395160 0.000000 + 3 C 2.416205 1.394712 0.000000 + 4 C 2.789904 2.415862 1.394899 0.000000 + 5 C 2.415862 2.789652 2.416168 1.395160 0.000000 + 6 C 1.394899 2.416168 2.789985 2.416205 1.394712 + 7 H 2.165414 1.099655 2.165330 3.412864 3.889307 + 8 H 3.413229 2.165375 1.099680 2.165278 3.413065 + 9 H 3.412864 3.889307 3.412950 2.165414 1.099655 + 10 H 2.165278 3.413065 3.889665 3.413229 2.165375 + 11 C 4.330065 3.827971 2.542941 1.540161 2.543127 + 12 C 5.168292 4.349655 2.955407 2.517226 3.758652 + 13 H 4.889979 4.646669 3.482880 2.232883 2.702855 + 14 H 6.245210 5.447719 4.053276 3.535494 4.671618 + 15 H 5.053251 3.995980 2.656512 2.776560 4.156449 + 16 C 1.540161 2.543127 3.828215 4.330065 3.827971 + 17 C 2.517226 3.758652 4.930868 5.168292 4.349655 + 18 H 2.232883 2.702855 4.094805 4.889979 4.646669 + 19 H 3.535494 4.671618 5.922292 6.245210 5.447719 + 20 H 2.776560 4.156449 5.117401 5.053251 3.995980 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412950 0.000000 + 8 H 3.889665 2.494768 0.000000 + 9 H 2.165330 4.988962 4.320624 0.000000 + 10 H 1.099680 4.320624 4.989345 2.494768 0.000000 + 11 C 3.828215 4.707347 2.741390 2.741447 4.707583 + 12 C 4.930868 5.008832 2.621096 4.063540 5.893430 + 13 H 4.094805 5.612652 3.818199 2.439034 4.782679 + 14 H 5.922292 6.087213 3.654597 4.795966 6.833834 + 15 H 5.117401 4.442092 1.947628 4.697397 6.164931 + 16 C 2.542941 2.741447 4.707583 4.707347 2.741390 + 17 C 2.955407 4.063540 5.893430 5.008832 2.621096 + 18 H 3.482880 2.439034 4.782679 5.612652 3.818199 + 19 H 4.053276 4.795966 6.833834 6.087213 3.654597 + 20 H 2.656512 4.697397 6.164931 4.442092 1.947628 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.325916 0.000000 + 13 H 1.098263 2.130353 0.000000 + 14 H 2.130336 1.098266 2.513117 0.000000 + 15 H 2.130353 1.098263 3.119474 1.848052 0.000000 + 16 C 5.870225 6.680390 6.405425 7.765438 6.484151 + 17 C 6.680390 7.636214 7.044385 8.692541 7.569845 + 18 H 6.405425 7.044385 7.071899 8.142524 6.680390 + 19 H 7.765438 8.692541 8.142524 9.758133 8.576021 + 20 H 6.484151 7.569845 6.680390 8.576021 7.661964 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.325916 0.000000 + 18 H 1.098263 2.130353 0.000000 + 19 H 2.130336 1.098266 2.513117 0.000000 + 20 H 2.130353 1.098263 3.119474 1.848052 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.208103 0.697409 0.000000 + 2 6 0 -0.000235 1.394826 0.000000 + 3 6 0 -1.208103 0.697490 0.000000 + 4 6 0 -1.208103 -0.697409 0.000000 + 5 6 0 0.000235 -1.394826 0.000000 + 6 6 0 1.208103 -0.697490 0.000000 + 7 1 0 -0.000015 2.494481 0.000000 + 8 1 0 -2.160567 1.247133 0.000000 + 9 1 0 0.000015 -2.494481 0.000000 + 10 1 0 2.160567 -1.247133 0.000000 + 11 6 0 -2.541850 -1.467612 0.000000 + 12 6 0 -3.720103 -0.859523 0.000000 + 13 1 0 -2.438113 -2.560965 0.000000 + 14 1 0 -4.671363 -1.408424 0.000000 + 15 1 0 -3.823839 0.233830 0.000000 + 16 6 0 2.541850 1.467612 0.000000 + 17 6 0 3.720103 0.859523 0.000000 + 18 1 0 2.438113 2.560965 0.000000 + 19 1 0 4.671363 1.408424 0.000000 + 20 1 0 3.823839 -0.233830 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6160103 0.7067289 0.6128927 + Leave Link 202 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 450.0061360697 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:28 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:29 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:29 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.337589860406 + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:37:29 2025, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.214609164278 + DIIS: error= 2.59D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.214609164278 IErMin= 1 ErrMin= 2.59D-02 + ErrMax= 2.59D-02 EMaxC= 1.00D-01 BMatC= 5.87D-02 BMatP= 5.87D-02 + IDIUse=3 WtCom= 7.41D-01 WtEn= 2.59D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + GapD= 0.209 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=9.84D-03 MaxDP=1.17D-01 OVMax= 1.79D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -382.262128166853 Delta-E= -0.047519002575 Rises=F Damp=T + DIIS: error= 5.83D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.262128166853 IErMin= 2 ErrMin= 5.83D-03 + ErrMax= 5.83D-03 EMaxC= 1.00D-01 BMatC= 3.65D-03 BMatP= 5.87D-02 + IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02 + Coeff-Com: -0.261D+00 0.126D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.246D+00 0.125D+01 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.99D-03 MaxDP=2.85D-02 DE=-4.75D-02 OVMax= 3.41D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.297869147590 Delta-E= -0.035740980737 Rises=F Damp=F + DIIS: error= 6.94D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.297869147590 IErMin= 2 ErrMin= 5.83D-03 + ErrMax= 6.94D-03 EMaxC= 1.00D-01 BMatC= 1.96D-03 BMatP= 3.65D-03 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.94D-02 + Coeff-Com: -0.167D+00 0.734D+00 0.432D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.155D+00 0.683D+00 0.472D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.14D-03 MaxDP=2.82D-02 DE=-3.57D-02 OVMax= 2.13D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.300121968550 Delta-E= -0.002252820961 Rises=F Damp=F + DIIS: error= 2.16D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300121968550 IErMin= 4 ErrMin= 2.16D-03 + ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.96D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 + Coeff-Com: -0.538D-02 0.217D-01 0.234D+00 0.750D+00 + Coeff-En: 0.000D+00 0.000D+00 0.809D-01 0.919D+00 + Coeff: -0.527D-02 0.213D-01 0.230D+00 0.754D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.80D-04 MaxDP=7.08D-03 DE=-2.25D-03 OVMax= 5.80D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -382.300340058848 Delta-E= -0.000218090298 Rises=F Damp=F + DIIS: error= 2.53D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300340058848 IErMin= 5 ErrMin= 2.53D-04 + ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 1.77D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 + Coeff-Com: -0.163D-03-0.182D-03 0.119D+00 0.413D+00 0.468D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.163D-03-0.182D-03 0.119D+00 0.412D+00 0.470D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.31D-05 MaxDP=6.24D-04 DE=-2.18D-04 OVMax= 5.20D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -382.300345130044 Delta-E= -0.000005071196 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300345130044 IErMin= 6 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 4.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-03-0.505D-03 0.966D-02 0.324D-01 0.668D-01 0.892D+00 + Coeff: 0.123D-03-0.505D-03 0.966D-02 0.324D-01 0.668D-01 0.892D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.83D-06 MaxDP=3.60D-05 DE=-5.07D-06 OVMax= 6.89D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -382.300253122445 Delta-E= 0.000092007600 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300253122445 IErMin= 1 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 2.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.83D-06 MaxDP=3.60D-05 DE= 9.20D-05 OVMax= 4.49D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.300253127051 Delta-E= -0.000000004607 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300253127051 IErMin= 2 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 2.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D+00 0.675D+00 + Coeff: 0.325D+00 0.675D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=9.90D-07 MaxDP=1.49D-05 DE=-4.61D-09 OVMax= 8.41D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.300253128055 Delta-E= -0.000000001004 Rises=F Damp=F + DIIS: error= 2.59D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300253128055 IErMin= 3 ErrMin= 2.59D-06 + ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.737D-02 0.314D+00 0.694D+00 + Coeff: -0.737D-02 0.314D+00 0.694D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=3.41D-07 MaxDP=6.16D-06 DE=-1.00D-09 OVMax= 8.89D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -382.300253128321 Delta-E= -0.000000000266 Rises=F Damp=F + DIIS: error= 3.85D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300253128321 IErMin= 4 ErrMin= 3.85D-07 + ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 2.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-01 0.135D+00 0.348D+00 0.529D+00 + Coeff: -0.130D-01 0.135D+00 0.348D+00 0.529D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=7.46D-08 MaxDP=8.92D-07 DE=-2.66D-10 OVMax= 5.18D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.300253128334 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.90D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300253128334 IErMin= 5 ErrMin= 1.90D-08 + ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 2.14D-14 BMatP= 1.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.723D-03 0.183D-02 0.142D-01 0.327D-01 0.952D+00 + Coeff: -0.723D-03 0.183D-02 0.142D-01 0.327D-01 0.952D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=5.05D-09 MaxDP=6.58D-08 DE=-1.34D-11 OVMax= 1.13D-07 + + SCF Done: E(RB+HF-LYP) = -382.300253128 A.U. after 11 cycles + Convg = 0.5048D-08 -V/T = 2.0167 + S**2 = 0.0000 + KE= 3.760297858291D+02 PE=-1.784698716902D+03 EE= 5.763625418750D+02 + Leave Link 502 at Sun Jun 29 23:37:31 2025, MaxMem= 6291456 cpu: 2.2 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l601.exe) + Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01795 -10.01788 -10.00754 -10.00754 -10.00665 + Alpha occ. eigenvalues -- -10.00662 -10.00559 -10.00548 -9.99193 -9.99193 + Alpha occ. eigenvalues -- -0.81796 -0.75504 -0.72068 -0.70413 -0.67021 + Alpha occ. eigenvalues -- -0.58511 -0.56058 -0.53191 -0.51212 -0.46191 + Alpha occ. eigenvalues -- -0.43853 -0.41040 -0.39959 -0.39711 -0.37550 + Alpha occ. eigenvalues -- -0.35777 -0.34896 -0.33016 -0.30527 -0.29544 + Alpha occ. eigenvalues -- -0.28089 -0.26315 -0.21604 -0.19752 -0.16006 + Alpha virt. eigenvalues -- 0.04958 0.09073 0.11645 0.18147 0.28032 + Alpha virt. eigenvalues -- 0.31923 0.32955 0.36540 0.37027 0.41287 + Alpha virt. eigenvalues -- 0.41597 0.42156 0.44573 0.46877 0.49587 + Alpha virt. eigenvalues -- 0.53877 0.57055 0.58675 0.61013 0.62652 + Alpha virt. eigenvalues -- 0.64574 0.69281 0.74302 0.80623 0.81603 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.780385 0.500524 -0.029605 -0.012317 -0.029430 0.500966 + 2 C 0.500524 4.806230 0.508294 -0.029430 -0.011748 -0.031087 + 3 C -0.029605 0.508294 4.806999 0.500966 -0.031087 -0.011871 + 4 C -0.012317 -0.029430 0.500966 4.780385 0.500524 -0.029605 + 5 C -0.029430 -0.011748 -0.031087 0.500524 4.806230 0.508294 + 6 C 0.500966 -0.031087 -0.011871 -0.029605 0.508294 4.806999 + 7 H -0.025567 0.388652 -0.025123 0.001439 0.000038 0.001436 + 8 H 0.001432 -0.024991 0.388914 -0.025107 0.001426 0.000038 + 9 H 0.001439 0.000038 0.001436 -0.025567 0.388652 -0.025123 + 10 H -0.025107 0.001426 0.000038 0.001432 -0.024991 0.388914 + 11 C 0.000021 0.000837 -0.025478 0.394478 -0.027176 0.000856 + 12 C 0.000000 0.000033 -0.006226 -0.025466 0.000653 -0.000008 + 13 H -0.000001 -0.000017 0.001008 -0.024484 -0.003009 0.000007 + 14 H 0.000000 0.000000 0.000046 0.001373 -0.000015 0.000000 + 15 H -0.000001 -0.000016 -0.001933 -0.004547 0.000028 -0.000001 + 16 C 0.394478 -0.027176 0.000856 0.000021 0.000837 -0.025478 + 17 C -0.025466 0.000653 -0.000008 0.000000 0.000033 -0.006226 + 18 H -0.024484 -0.003009 0.000007 -0.000001 -0.000017 0.001008 + 19 H 0.001373 -0.000015 0.000000 0.000000 0.000000 0.000046 + 20 H -0.004547 0.000028 -0.000001 -0.000001 -0.000016 -0.001933 + 7 8 9 10 11 12 + 1 C -0.025567 0.001432 0.001439 -0.025107 0.000021 0.000000 + 2 C 0.388652 -0.024991 0.000038 0.001426 0.000837 0.000033 + 3 C -0.025123 0.388914 0.001436 0.000038 -0.025478 -0.006226 + 4 C 0.001439 -0.025107 -0.025567 0.001432 0.394478 -0.025466 + 5 C 0.000038 0.001426 0.388652 -0.024991 -0.027176 0.000653 + 6 C 0.001436 0.000038 -0.025123 0.388914 0.000856 -0.000008 + 7 H 0.587059 -0.003771 0.000002 -0.000035 -0.000016 0.000001 + 8 H -0.003771 0.587090 -0.000035 0.000002 -0.003921 -0.001930 + 9 H 0.000002 -0.000035 0.587059 -0.003771 -0.003911 0.000035 + 10 H -0.000035 0.000002 -0.003771 0.587090 -0.000015 0.000000 + 11 C -0.000016 -0.003921 -0.003911 -0.000015 4.802203 0.598464 + 12 C 0.000001 -0.001930 0.000035 0.000000 0.598464 4.843715 + 13 H 0.000000 0.000037 0.001003 -0.000001 0.386413 -0.025664 + 14 H 0.000000 -0.000025 -0.000002 0.000000 -0.023489 0.386633 + 15 H 0.000005 0.001126 0.000001 0.000000 -0.023984 0.386142 + 16 C -0.003911 -0.000015 -0.000016 -0.003921 0.000000 0.000000 + 17 C 0.000035 0.000000 0.000001 -0.001930 0.000000 0.000000 + 18 H 0.001003 -0.000001 0.000000 0.000037 0.000000 0.000000 + 19 H -0.000002 0.000000 0.000000 -0.000025 0.000000 0.000000 + 20 H 0.000001 0.000000 0.000005 0.001126 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 -0.000001 0.394478 -0.025466 -0.024484 + 2 C -0.000017 0.000000 -0.000016 -0.027176 0.000653 -0.003009 + 3 C 0.001008 0.000046 -0.001933 0.000856 -0.000008 0.000007 + 4 C -0.024484 0.001373 -0.004547 0.000021 0.000000 -0.000001 + 5 C -0.003009 -0.000015 0.000028 0.000837 0.000033 -0.000017 + 6 C 0.000007 0.000000 -0.000001 -0.025478 -0.006226 0.001008 + 7 H 0.000000 0.000000 0.000005 -0.003911 0.000035 0.001003 + 8 H 0.000037 -0.000025 0.001126 -0.000015 0.000000 -0.000001 + 9 H 0.001003 -0.000002 0.000001 -0.000016 0.000001 0.000000 + 10 H -0.000001 0.000000 0.000000 -0.003921 -0.001930 0.000037 + 11 C 0.386413 -0.023489 -0.023984 0.000000 0.000000 0.000000 + 12 C -0.025664 0.386633 0.386142 0.000000 0.000000 0.000000 + 13 H 0.588305 -0.004408 0.002000 0.000000 0.000000 0.000000 + 14 H -0.004408 0.585952 -0.024426 0.000000 0.000000 0.000000 + 15 H 0.002000 -0.024426 0.589052 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 4.802203 0.598464 0.386413 + 17 C 0.000000 0.000000 0.000000 0.598464 4.843715 -0.025664 + 18 H 0.000000 0.000000 0.000000 0.386413 -0.025664 0.588305 + 19 H 0.000000 0.000000 0.000000 -0.023489 0.386633 -0.004408 + 20 H 0.000000 0.000000 0.000000 -0.023984 0.386142 0.002000 + 19 20 + 1 C 0.001373 -0.004547 + 2 C -0.000015 0.000028 + 3 C 0.000000 -0.000001 + 4 C 0.000000 -0.000001 + 5 C 0.000000 -0.000016 + 6 C 0.000046 -0.001933 + 7 H -0.000002 0.000001 + 8 H 0.000000 0.000000 + 9 H 0.000000 0.000005 + 10 H -0.000025 0.001126 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 H 0.000000 0.000000 + 15 H 0.000000 0.000000 + 16 C -0.023489 -0.023984 + 17 C 0.386633 0.386142 + 18 H -0.004408 0.002000 + 19 H 0.585952 -0.024426 + 20 H -0.024426 0.589052 + Mulliken atomic charges: + 1 + 1 C -0.004093 + 2 C -0.079226 + 3 C -0.077231 + 4 C -0.004093 + 5 C -0.079226 + 6 C -0.077231 + 7 H 0.078754 + 8 H 0.079730 + 9 H 0.078754 + 10 H 0.079730 + 11 C -0.075281 + 12 C -0.156382 + 13 H 0.078811 + 14 H 0.078363 + 15 H 0.076554 + 16 C -0.075281 + 17 C -0.156382 + 18 H 0.078811 + 19 H 0.078363 + 20 H 0.076554 + Sum of Mulliken charges= 0.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004093 + 2 C -0.000471 + 3 C 0.002499 + 4 C -0.004093 + 5 C -0.000471 + 6 C 0.002499 + 7 H 0.000000 + 8 H 0.000000 + 9 H 0.000000 + 10 H 0.000000 + 11 C 0.003530 + 12 C -0.001466 + 13 H 0.000000 + 14 H 0.000000 + 15 H 0.000000 + 16 C 0.003530 + 17 C -0.001466 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of Mulliken charges= 0.00000 + Electronic spatial extent (au): = 1815.7757 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.8150 YY= -50.2925 ZZ= -58.5742 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4122 YY= 2.9347 ZZ= -5.3470 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1664.3045 YYYY= -475.3457 ZZZZ= -47.5456 XXXY= -220.2417 + XXXZ= 0.0000 YYYX= -221.7717 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -358.9673 XXZZ= -328.1119 YYZZ= -100.7347 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -85.5625 + N-N= 4.500061360697D+02 E-N=-1.784698715274D+03 KE= 3.760297858291D+02 + Symmetry AG KE= 1.814872932902D+02 + Symmetry BG KE= 7.819651367517D+00 + Symmetry AU KE= 4.680625564438D+00 + Symmetry BU KE= 1.820422156069D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:37:31 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:31 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:31 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.8 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-8.79296636D-14-1.59872116D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008599114 -0.050677110 0.000000000 + 2 6 0.019242147 0.006174198 0.000000000 + 3 6 0.019931428 -0.001547358 0.000000000 + 4 6 -0.008599114 0.050677110 0.000000000 + 5 6 -0.019242147 -0.006174198 0.000000000 + 6 6 -0.019931428 0.001547358 0.000000000 + 7 1 -0.001344322 -0.000187381 0.000000000 + 8 1 -0.001457210 -0.003440604 0.000000000 + 9 1 0.001344322 0.000187381 0.000000000 + 10 1 0.001457210 0.003440604 0.000000000 + 11 6 -0.004622021 -0.039244757 0.000000000 + 12 6 0.013019312 0.023322968 0.000000000 + 13 1 -0.000324799 0.002985724 0.000000000 + 14 1 -0.001996350 -0.001522151 0.000000000 + 15 1 -0.002850424 0.000207407 0.000000000 + 16 6 0.004622021 0.039244757 0.000000000 + 17 6 -0.013019312 -0.023322968 0.000000000 + 18 1 0.000324799 -0.002985724 0.000000000 + 19 1 0.001996350 0.001522151 0.000000000 + 20 1 0.002850424 -0.000207407 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050677110 RMS 0.013861725 + Leave Link 716 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.025406160 RMS 0.008125091 + Search for a local minimum. + Step number 1 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + Eigenvalues --- 0.00235 0.00235 0.01514 0.01617 0.01762 + Eigenvalues --- 0.01762 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 + Eigenvalues --- 0.22982 0.24000 0.25000 0.25000 0.28505 + Eigenvalues --- 0.28505 0.33718 0.33718 0.33720 0.33720 + Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.33875 0.42142 0.42486 0.46432 0.46472 + Eigenvalues --- 0.46477 0.46508 0.60481 0.604811000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.61212062D-02. + Linear search not attempted -- first point. + Maximum step size ( 0.010) exceeded in Quadratic search. + -- Step size scaled by 0.045 + Iteration 1 RMS(Cart)= 0.00419873 RMS(Int)= 0.00000460 + Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63647 0.02401 0.00000 0.00224 0.00224 2.63871 + R2 2.63598 0.02541 0.00000 0.00237 0.00237 2.63834 + R3 2.91048 -0.01461 0.00000 -0.00217 -0.00217 2.90831 + R4 2.63562 0.01295 0.00000 0.00121 0.00121 2.63683 + R5 2.07805 -0.00122 0.00000 -0.00015 -0.00015 2.07789 + R6 2.63598 0.02541 0.00000 0.00237 0.00237 2.63834 + R7 2.07809 -0.00337 0.00000 -0.00043 -0.00043 2.07767 + R8 2.63647 0.02401 0.00000 0.00224 0.00224 2.63871 + R9 2.91048 -0.01461 0.00000 -0.00217 -0.00217 2.90831 + R10 2.63562 0.01295 0.00000 0.00121 0.00121 2.63683 + R11 2.07805 -0.00122 0.00000 -0.00015 -0.00015 2.07789 + R12 2.07809 -0.00337 0.00000 -0.00043 -0.00043 2.07767 + R13 2.50562 0.02121 0.00000 0.00153 0.00153 2.50715 + R14 2.07542 0.00099 0.00000 0.00012 0.00012 2.07554 + R15 2.07542 -0.00109 0.00000 -0.00014 -0.00014 2.07528 + R16 2.07542 -0.00282 0.00000 -0.00036 -0.00036 2.07506 + R17 2.50562 0.02121 0.00000 0.00153 0.00153 2.50715 + R18 2.07542 0.00099 0.00000 0.00012 0.00012 2.07554 + R19 2.07542 -0.00109 0.00000 -0.00014 -0.00014 2.07528 + R20 2.07542 -0.00282 0.00000 -0.00036 -0.00036 2.07506 + A1 2.09426 -0.00838 0.00000 -0.00147 -0.00147 2.09279 + A2 2.09444 -0.00689 0.00000 -0.00113 -0.00113 2.09330 + A3 2.09449 0.01528 0.00000 0.00260 0.00260 2.09709 + A4 2.09455 0.00513 0.00000 0.00091 0.00091 2.09546 + A5 2.09406 -0.00320 0.00000 -0.00062 -0.00062 2.09344 + A6 2.09458 -0.00194 0.00000 -0.00030 -0.00030 2.09428 + A7 2.09438 0.00325 0.00000 0.00055 0.00055 2.09493 + A8 2.09462 -0.00330 0.00000 -0.00070 -0.00070 2.09392 + A9 2.09419 0.00005 0.00000 0.00015 0.00015 2.09434 + A10 2.09426 -0.00838 0.00000 -0.00147 -0.00147 2.09279 + A11 2.09449 0.01528 0.00000 0.00260 0.00260 2.09709 + A12 2.09444 -0.00689 0.00000 -0.00113 -0.00113 2.09330 + A13 2.09455 0.00513 0.00000 0.00091 0.00091 2.09546 + A14 2.09406 -0.00320 0.00000 -0.00062 -0.00062 2.09344 + A15 2.09458 -0.00194 0.00000 -0.00030 -0.00030 2.09428 + A16 2.09438 0.00325 0.00000 0.00055 0.00055 2.09493 + A17 2.09419 0.00005 0.00000 0.00015 0.00015 2.09434 + A18 2.09462 -0.00330 0.00000 -0.00070 -0.00070 2.09392 + A19 2.14146 0.01736 0.00000 0.00329 0.00329 2.14476 + A20 1.99989 -0.00574 0.00000 -0.00090 -0.00090 1.99899 + A21 2.14183 -0.01162 0.00000 -0.00240 -0.00240 2.13944 + A22 2.14180 -0.00282 0.00000 -0.00072 -0.00072 2.14108 + A23 2.14183 0.00095 0.00000 0.00024 0.00024 2.14207 + A24 1.99956 0.00187 0.00000 0.00048 0.00048 2.00003 + A25 2.14146 0.01736 0.00000 0.00329 0.00329 2.14476 + A26 1.99989 -0.00574 0.00000 -0.00090 -0.00090 1.99899 + A27 2.14183 -0.01162 0.00000 -0.00240 -0.00240 2.13944 + A28 2.14180 -0.00282 0.00000 -0.00072 -0.00072 2.14108 + A29 2.14183 0.00095 0.00000 0.00024 0.00024 2.14207 + A30 1.99956 0.00187 0.00000 0.00048 0.00048 2.00003 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.025406 0.000450 NO + RMS Force 0.008125 0.000300 NO + Maximum Displacement 0.017019 0.001800 NO + RMS Displacement 0.004199 0.001200 NO + Predicted change in Energy=-7.067981D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.276682 -1.369089 0.000000 + 2 6 0 1.322774 -0.444172 0.000000 + 3 6 0 1.046470 0.923547 0.000000 + 4 6 0 -0.276682 1.369089 0.000000 + 5 6 0 -1.322774 0.444172 0.000000 + 6 6 0 -1.046470 -0.923547 0.000000 + 7 1 0 2.365083 -0.794392 0.000000 + 8 1 0 1.871264 1.650537 0.000000 + 9 1 0 -2.365083 0.794392 0.000000 + 10 1 0 -1.871264 -1.650537 0.000000 + 11 6 0 -0.584680 2.876965 0.000000 + 12 6 0 0.362746 3.805720 0.000000 + 13 1 0 -1.654905 3.123838 0.000000 + 14 1 0 0.139014 4.880882 0.000000 + 15 1 0 1.433369 3.561727 0.000000 + 16 6 0 0.584680 -2.876965 0.000000 + 17 6 0 -0.362746 -3.805720 0.000000 + 18 1 0 1.654905 -3.123838 0.000000 + 19 1 0 -0.139014 -4.880882 0.000000 + 20 1 0 -1.433369 -3.561727 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396345 0.000000 + 3 C 2.418420 1.395350 0.000000 + 4 C 2.793533 2.417886 1.396151 0.000000 + 5 C 2.417886 2.790713 2.417254 1.396345 0.000000 + 6 C 1.396151 2.417254 2.791443 2.418420 1.395350 + 7 H 2.166032 1.099574 2.165654 3.414611 3.890286 + 8 H 3.414796 2.165329 1.099454 2.166306 3.414263 + 9 H 3.414611 3.890286 3.413996 2.166032 1.099574 + 10 H 2.166306 3.414263 3.890897 3.414796 2.165329 + 11 C 4.332542 3.829926 2.544895 1.539011 2.542295 + 12 C 5.175524 4.356976 2.962161 2.519135 3.760449 + 13 H 4.890544 4.647286 3.484064 2.231288 2.700171 + 14 H 6.251487 5.455042 4.060046 3.536311 4.671319 + 15 H 5.064668 4.007425 2.666398 2.780636 4.161186 + 16 C 1.539011 2.542295 3.828465 4.332542 3.829926 + 17 C 2.519135 3.760449 4.934760 5.175524 4.356976 + 18 H 2.231288 2.700171 4.092863 4.890544 4.647286 + 19 H 3.536311 4.671319 5.924253 6.251487 5.455042 + 20 H 2.780636 4.161186 5.125162 5.064668 4.007425 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413996 0.000000 + 8 H 3.890897 2.494301 0.000000 + 9 H 2.165654 4.989860 4.321992 0.000000 + 10 H 1.099454 4.321992 4.990351 2.494301 0.000000 + 11 C 3.828465 4.709561 2.745139 2.739880 4.706758 + 12 C 4.934760 5.017010 2.630673 4.063144 5.895891 + 13 H 4.092863 5.613629 3.821581 2.435297 4.779275 + 14 H 5.924253 6.096238 3.665490 4.792692 6.833787 + 15 H 5.125162 4.454645 1.960713 4.699615 6.171571 + 16 C 2.544895 2.739880 4.706758 4.709561 2.745139 + 17 C 2.962161 4.063144 5.895891 5.017010 2.630673 + 18 H 3.484064 2.435297 4.779275 5.613629 3.821581 + 19 H 4.060046 4.792692 6.833787 6.096238 3.665490 + 20 H 2.666398 4.699615 6.171571 4.454645 1.960713 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.326726 0.000000 + 13 H 1.098329 2.129759 0.000000 + 14 H 2.130591 1.098193 2.511045 0.000000 + 15 H 2.131061 1.098075 3.119164 1.848114 0.000000 + 16 C 5.871552 6.686369 6.405106 7.770638 6.494384 + 17 C 6.686369 7.645937 7.049004 8.701081 7.583225 + 18 H 6.405106 7.049004 7.070241 8.146991 6.689234 + 19 H 7.770638 8.701081 8.146991 9.765722 8.587784 + 20 H 6.494384 7.583225 6.689234 8.587784 7.678657 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.326726 0.000000 + 18 H 1.098329 2.129759 0.000000 + 19 H 2.130591 1.098193 2.511045 0.000000 + 20 H 2.131061 1.098075 3.119164 1.848114 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.209209 0.699120 0.000000 + 2 6 0 -0.001177 1.395356 0.000000 + 3 6 0 -1.209209 0.697030 0.000000 + 4 6 0 -1.209209 -0.699120 0.000000 + 5 6 0 0.001177 -1.395356 0.000000 + 6 6 0 1.209209 -0.697030 0.000000 + 7 1 0 -0.001891 2.494929 0.000000 + 8 1 0 -2.161397 1.246701 0.000000 + 9 1 0 0.001891 -2.494929 0.000000 + 10 1 0 2.161397 -1.246701 0.000000 + 11 6 0 -2.539956 -1.472210 0.000000 + 12 6 0 -3.722494 -0.870707 0.000000 + 13 1 0 -2.432390 -2.565259 0.000000 + 14 1 0 -4.670042 -1.425847 0.000000 + 15 1 0 -3.832916 0.221802 0.000000 + 16 6 0 2.539956 1.472210 0.000000 + 17 6 0 3.722494 0.870707 0.000000 + 18 1 0 2.432390 2.565259 0.000000 + 19 1 0 4.670042 1.425847 0.000000 + 20 1 0 3.832916 -0.221802 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6158366 0.7053596 0.6118595 + Leave Link 202 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 449.7410460898 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:37:32 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -382.300927768929 + DIIS: error= 3.90D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300927768929 IErMin= 1 ErrMin= 3.90D-04 + ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=1.55D-03 OVMax= 4.86D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -382.300956404895 Delta-E= -0.000028635966 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300956404895 IErMin= 2 ErrMin= 4.04D-05 + ErrMax= 4.04D-05 EMaxC= 1.00D-01 BMatC= 9.85D-08 BMatP= 1.40D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.735D-01 0.107D+01 + Coeff: -0.735D-01 0.107D+01 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=1.40D-04 DE=-2.86D-05 OVMax= 3.41D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -382.300956563255 Delta-E= -0.000000158360 Rises=F Damp=F + DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300956563255 IErMin= 3 ErrMin= 2.76D-05 + ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 9.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-01 0.557D+00 0.483D+00 + Coeff: -0.400D-01 0.557D+00 0.483D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=4.59D-06 MaxDP=8.75D-05 DE=-1.58D-07 OVMax= 5.46D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -382.300956605895 Delta-E= -0.000000042641 Rises=F Damp=F + DIIS: error= 7.77D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300956605895 IErMin= 4 ErrMin= 7.77D-06 + ErrMax= 7.77D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 3.73D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-01 0.140D+00 0.232D+00 0.638D+00 + Coeff: -0.105D-01 0.140D+00 0.232D+00 0.638D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=3.43D-05 DE=-4.26D-08 OVMax= 2.76D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -382.300956608521 Delta-E= -0.000000002625 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300956608521 IErMin= 5 ErrMin= 3.60D-06 + ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 2.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-02 0.148D-01 0.750D-01 0.373D+00 0.539D+00 + Coeff: -0.134D-02 0.148D-01 0.750D-01 0.373D+00 0.539D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=5.25D-07 MaxDP=1.04D-05 DE=-2.63D-09 OVMax= 1.07D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -382.300956609167 Delta-E= -0.000000000646 Rises=F Damp=F + DIIS: error= 6.22D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300956609167 IErMin= 6 ErrMin= 6.22D-07 + ErrMax= 6.22D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 5.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D-04-0.162D-02 0.204D-01 0.134D+00 0.251D+00 0.596D+00 + Coeff: 0.231D-04-0.162D-02 0.204D-01 0.134D+00 0.251D+00 0.596D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.41D-06 DE=-6.46D-10 OVMax= 2.11D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -382.300956609190 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 9.49D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.300956609190 IErMin= 7 ErrMin= 9.49D-08 + ErrMax= 9.49D-08 EMaxC= 1.00D-01 BMatC= 6.37D-13 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.179D-02 0.231D-02 0.234D-01 0.570D-01 0.216D+00 + Coeff-Com: 0.703D+00 + Coeff: 0.113D-03-0.179D-02 0.231D-02 0.234D-01 0.570D-01 0.216D+00 + Coeff: 0.703D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=2.13D-08 MaxDP=2.41D-07 DE=-2.25D-11 OVMax= 9.61D-08 + + Cycle 8 Pass 1 IDiag 1: + E= -382.300956609192 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -382.300956609192 IErMin= 8 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 8.05D-15 BMatP= 6.37D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-04-0.285D-03-0.305D-03-0.301D-03 0.117D-02 0.200D-01 + Coeff-Com: 0.127D+00 0.852D+00 + Coeff: 0.209D-04-0.285D-03-0.305D-03-0.301D-03 0.117D-02 0.200D-01 + Coeff: 0.127D+00 0.852D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=3.09D-09 MaxDP=3.57D-08 DE=-1.71D-12 OVMax= 5.85D-08 + + SCF Done: E(RB+HF-LYP) = -382.300956609 A.U. after 8 cycles + Convg = 0.3092D-08 -V/T = 2.0167 + S**2 = 0.0000 + KE= 3.760178373996D+02 PE=-1.784163992506D+03 EE= 5.761041524075D+02 + Leave Link 502 at Sun Jun 29 23:37:35 2025, MaxMem= 6291456 cpu: 2.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:35 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:35 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-1.13686838D-13-5.77315973D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008162639 -0.048809066 0.000000000 + 2 6 0.018175737 0.006140150 0.000000000 + 3 6 0.018851166 -0.001767385 0.000000000 + 4 6 -0.008162639 0.048809066 0.000000000 + 5 6 -0.018175737 -0.006140150 0.000000000 + 6 6 -0.018851166 0.001767385 0.000000000 + 7 1 -0.001260340 -0.000183046 0.000000000 + 8 1 -0.001341452 -0.003128639 0.000000000 + 9 1 0.001260340 0.000183046 0.000000000 + 10 1 0.001341452 0.003128639 0.000000000 + 11 6 -0.004190621 -0.037975087 0.000000000 + 12 6 0.012318354 0.022262096 0.000000000 + 13 1 -0.000325408 0.002926195 0.000000000 + 14 1 -0.001973188 -0.001484263 0.000000000 + 15 1 -0.002635189 0.000053101 0.000000000 + 16 6 0.004190621 0.037975087 0.000000000 + 17 6 -0.012318354 -0.022262096 0.000000000 + 18 1 0.000325408 -0.002926195 0.000000000 + 19 1 0.001973188 0.001484263 0.000000000 + 20 1 0.002635189 -0.000053101 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.048809066 RMS 0.013313447 + Leave Link 716 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.024013260 RMS 0.007699127 + Search for a local minimum. + Step number 2 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 + Trust test= 9.95D-01 RLast= 1.00D-02 DXMaxT set to 5.00D-02 + Eigenvalues --- 0.00235 0.00235 0.01513 0.01617 0.01760 + Eigenvalues --- 0.01760 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15381 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16105 0.21988 0.22000 0.22640 + Eigenvalues --- 0.22980 0.23239 0.24872 0.25000 0.28505 + Eigenvalues --- 0.29842 0.33718 0.33719 0.33720 0.33804 + Eigenvalues --- 0.33863 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.34369 0.42142 0.42496 0.45942 0.46472 + Eigenvalues --- 0.46473 0.53830 0.60481 0.642051000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.53925348D-03. + Quartic linear search produced a step of 2.00000. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.699 + Iteration 1 RMS(Cart)= 0.01169515 RMS(Int)= 0.00004982 + Iteration 2 RMS(Cart)= 0.00008739 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63871 0.02284 0.00448 0.01153 0.01600 2.65471 + R2 2.63834 0.02401 0.00473 0.01150 0.01623 2.65457 + R3 2.90831 -0.01457 -0.00435 -0.00429 -0.00863 2.89967 + R4 2.63683 0.01207 0.00241 0.00509 0.00750 2.64433 + R5 2.07789 -0.00114 -0.00031 -0.00017 -0.00047 2.07742 + R6 2.63834 0.02401 0.00473 0.01150 0.01623 2.65457 + R7 2.07767 -0.00308 -0.00086 0.00002 -0.00083 2.07683 + R8 2.63871 0.02284 0.00448 0.01153 0.01600 2.65471 + R9 2.90831 -0.01457 -0.00435 -0.00429 -0.00863 2.89967 + R10 2.63683 0.01207 0.00241 0.00509 0.00750 2.64433 + R11 2.07789 -0.00114 -0.00031 -0.00017 -0.00047 2.07742 + R12 2.07767 -0.00308 -0.00086 0.00002 -0.00083 2.07683 + R13 2.50715 0.02009 0.00306 0.01066 0.01372 2.52087 + R14 2.07554 0.00097 0.00025 0.00044 0.00069 2.07623 + R15 2.07528 -0.00105 -0.00028 -0.00034 -0.00061 2.07467 + R16 2.07506 -0.00258 -0.00071 -0.00004 -0.00075 2.07431 + R17 2.50715 0.02009 0.00306 0.01066 0.01372 2.52087 + R18 2.07554 0.00097 0.00025 0.00044 0.00069 2.07623 + R19 2.07528 -0.00105 -0.00028 -0.00034 -0.00061 2.07467 + R20 2.07506 -0.00258 -0.00071 -0.00004 -0.00075 2.07431 + A1 2.09279 -0.00794 -0.00293 0.00458 0.00165 2.09444 + A2 2.09330 -0.00635 -0.00226 0.00375 0.00149 2.09479 + A3 2.09709 0.01430 0.00520 -0.00834 -0.00314 2.09395 + A4 2.09546 0.00486 0.00182 -0.00312 -0.00130 2.09416 + A5 2.09344 -0.00303 -0.00123 0.00335 0.00212 2.09557 + A6 2.09428 -0.00183 -0.00059 -0.00023 -0.00082 2.09346 + A7 2.09493 0.00308 0.00111 -0.00146 -0.00035 2.09458 + A8 2.09392 -0.00306 -0.00141 0.00647 0.00507 2.09898 + A9 2.09434 -0.00002 0.00030 -0.00501 -0.00472 2.08962 + A10 2.09279 -0.00794 -0.00293 0.00458 0.00165 2.09444 + A11 2.09709 0.01430 0.00520 -0.00834 -0.00314 2.09395 + A12 2.09330 -0.00635 -0.00226 0.00375 0.00149 2.09479 + A13 2.09546 0.00486 0.00182 -0.00312 -0.00130 2.09416 + A14 2.09344 -0.00303 -0.00123 0.00335 0.00212 2.09557 + A15 2.09428 -0.00183 -0.00059 -0.00023 -0.00082 2.09346 + A16 2.09493 0.00308 0.00111 -0.00146 -0.00035 2.09458 + A17 2.09434 -0.00002 0.00030 -0.00501 -0.00472 2.08962 + A18 2.09392 -0.00306 -0.00141 0.00647 0.00507 2.09898 + A19 2.14476 0.01626 0.00659 -0.01710 -0.01051 2.13425 + A20 1.99899 -0.00525 -0.00180 0.00122 -0.00057 1.99842 + A21 2.13944 -0.01101 -0.00479 0.01587 0.01108 2.15052 + A22 2.14108 -0.00272 -0.00143 0.00757 0.00614 2.14722 + A23 2.14207 0.00081 0.00048 -0.00401 -0.00352 2.13855 + A24 2.00003 0.00191 0.00095 -0.00357 -0.00262 1.99741 + A25 2.14476 0.01626 0.00659 -0.01710 -0.01051 2.13425 + A26 1.99899 -0.00525 -0.00180 0.00122 -0.00057 1.99842 + A27 2.13944 -0.01101 -0.00479 0.01587 0.01108 2.15052 + A28 2.14108 -0.00272 -0.00143 0.00757 0.00614 2.14722 + A29 2.14207 0.00081 0.00048 -0.00401 -0.00352 2.13855 + A30 2.00003 0.00191 0.00095 -0.00357 -0.00262 1.99741 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.024013 0.000450 NO + RMS Force 0.007699 0.000300 NO + Maximum Displacement 0.039855 0.001800 NO + RMS Displacement 0.011732 0.001200 NO + Predicted change in Energy=-1.237487D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.283576 -1.373040 0.000000 + 2 6 0 1.333064 -0.439189 0.000000 + 3 6 0 1.049858 0.931172 0.000000 + 4 6 0 -0.283576 1.373040 0.000000 + 5 6 0 -1.333064 0.439189 0.000000 + 6 6 0 -1.049858 -0.931172 0.000000 + 7 1 0 2.376971 -0.783817 0.000000 + 8 1 0 1.867358 1.665694 0.000000 + 9 1 0 -2.376971 0.783817 0.000000 + 10 1 0 -1.867358 -1.665694 0.000000 + 11 6 0 -0.593175 2.875924 0.000000 + 12 6 0 0.367650 3.801308 0.000000 + 13 1 0 -1.664307 3.120474 0.000000 + 14 1 0 0.160105 4.879381 0.000000 + 15 1 0 1.434790 3.544196 0.000000 + 16 6 0 0.593175 -2.875924 0.000000 + 17 6 0 -0.367650 -3.801308 0.000000 + 18 1 0 1.664307 -3.120474 0.000000 + 19 1 0 -0.160105 -4.879381 0.000000 + 20 1 0 -1.434790 -3.544196 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.404814 0.000000 + 3 C 2.428287 1.399319 0.000000 + 4 C 2.804035 2.428517 1.404739 0.000000 + 5 C 2.428517 2.807095 2.433179 1.404814 0.000000 + 6 C 1.404739 2.433179 2.806622 2.428287 1.399319 + 7 H 2.174738 1.099323 2.168505 3.424987 3.906418 + 8 H 3.426699 2.171636 1.099013 2.170752 3.427392 + 9 H 3.424987 3.906418 3.429995 2.174738 1.099323 + 10 H 2.170752 3.427392 3.905619 3.426699 2.171636 + 11 C 4.338477 3.834106 2.545902 1.534442 2.546588 + 12 C 5.175031 4.349004 2.950100 2.514077 3.767794 + 13 H 4.897542 4.653540 3.487082 2.227094 2.701669 + 14 H 6.253640 5.446377 4.047224 3.534301 4.684534 + 15 H 5.050198 3.984684 2.641225 2.768881 4.159577 + 16 C 1.534442 2.546588 3.834388 4.338477 3.834106 + 17 C 2.514077 3.767794 4.940212 5.175031 4.349004 + 18 H 2.227094 2.701669 4.097973 4.897542 4.653540 + 19 H 3.534301 4.684534 5.935194 6.253640 5.446377 + 20 H 2.768881 4.159577 5.118827 5.050198 3.984684 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.429995 0.000000 + 8 H 3.905619 2.501961 0.000000 + 9 H 2.168505 5.005740 4.334978 0.000000 + 10 H 1.099013 4.334978 5.004622 2.501961 0.000000 + 11 C 3.834388 4.713328 2.742057 2.749334 4.716973 + 12 C 4.940212 5.006071 2.609593 4.078994 5.906214 + 13 H 4.097973 5.619201 3.819561 2.442920 4.790473 + 14 H 5.935194 6.081637 3.639025 4.817717 6.851905 + 15 H 5.118827 4.429379 1.927664 4.706295 6.168235 + 16 C 2.545902 2.749334 4.716973 4.713328 2.742057 + 17 C 2.950100 4.078994 5.906214 5.006071 2.609593 + 18 H 3.487082 2.442920 4.790473 5.619201 3.819561 + 19 H 4.047224 4.817717 6.851905 6.081637 3.639025 + 20 H 2.641225 4.706295 6.168235 4.429379 1.927664 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.333987 0.000000 + 13 H 1.098695 2.142985 0.000000 + 14 H 2.140390 1.097869 2.534212 0.000000 + 15 H 2.135235 1.097677 3.127929 1.845953 0.000000 + 16 C 5.872918 6.681039 6.407263 7.767387 6.475048 + 17 C 6.681039 7.638091 7.042187 8.696717 7.563413 + 18 H 6.407263 7.042187 7.073126 8.140044 6.668621 + 19 H 7.767387 8.696717 8.140044 9.764014 8.573234 + 20 H 6.475048 7.563413 6.668621 8.573234 7.647208 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.333987 0.000000 + 18 H 1.098695 2.142985 0.000000 + 19 H 2.140390 1.097869 2.534212 0.000000 + 20 H 2.135235 1.097677 3.127929 1.845953 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000180 1.402017 0.000000 + 2 6 0 -1.216590 0.699897 0.000000 + 3 6 0 -1.216590 -0.699422 0.000000 + 4 6 0 -0.000180 -1.402017 0.000000 + 5 6 0 1.216590 -0.699897 0.000000 + 6 6 0 1.216590 0.699422 0.000000 + 7 1 0 -2.169145 1.248667 0.000000 + 8 1 0 -2.165831 -1.253291 0.000000 + 9 1 0 2.169145 -1.248667 0.000000 + 10 1 0 2.165831 1.253291 0.000000 + 11 6 0 -0.001154 -2.936459 0.000000 + 12 6 0 -1.129381 -3.648233 0.000000 + 13 1 0 0.998318 -3.392734 0.000000 + 14 1 0 -1.144321 -4.746001 0.000000 + 15 1 0 -2.122401 -3.180466 0.000000 + 16 6 0 0.001154 2.936459 0.000000 + 17 6 0 1.129381 3.648233 0.000000 + 18 1 0 -0.998318 3.392734 0.000000 + 19 1 0 1.144321 4.746001 0.000000 + 20 1 0 2.122401 3.180466 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5569765 0.7060610 0.6113397 + Leave Link 202 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 448.8770023375 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.343123865121 + Leave Link 401 at Sun Jun 29 23:37:36 2025, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -379.138605220936 + DIIS: error= 1.35D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -379.138605220936 IErMin= 1 ErrMin= 1.35D-01 + ErrMax= 1.35D-01 EMaxC= 1.00D-01 BMatC= 1.35D+00 BMatP= 1.35D+00 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=5.22D-02 MaxDP=3.40D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -382.217750542011 Delta-E= -3.079145321075 Rises=F Damp=F + DIIS: error= 2.57D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.217750542011 IErMin= 2 ErrMin= 2.57D-02 + ErrMax= 2.57D-02 EMaxC= 1.00D-01 BMatC= 5.78D-02 BMatP= 1.35D+00 + IDIUse=3 WtCom= 7.43D-01 WtEn= 2.57D-01 + Coeff-Com: 0.394D-01 0.961D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.293D-01 0.971D+00 + Gap= 0.203 Goal= None Shift= 0.000 + RMSDP=9.67D-03 MaxDP=1.15D-01 DE=-3.08D+00 OVMax= 2.25D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.274404320340 Delta-E= -0.056653778330 Rises=F Damp=F + DIIS: error= 1.33D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.274404320340 IErMin= 3 ErrMin= 1.33D-02 + ErrMax= 1.33D-02 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 5.78D-02 + IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 + Coeff-Com: -0.133D-03 0.365D+00 0.635D+00 + Coeff-En: 0.000D+00 0.123D+00 0.877D+00 + Coeff: -0.115D-03 0.333D+00 0.667D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.98D-03 MaxDP=4.80D-02 DE=-5.67D-02 OVMax= 3.65D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.298946187475 Delta-E= -0.024541867134 Rises=F Damp=F + DIIS: error= 7.79D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.298946187475 IErMin= 4 ErrMin= 7.79D-03 + ErrMax= 7.79D-03 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 1.99D-02 + IDIUse=3 WtCom= 9.22D-01 WtEn= 7.79D-02 + Coeff-Com: -0.467D-03 0.198D+00 0.397D+00 0.405D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.431D-03 0.182D+00 0.366D+00 0.452D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=3.19D-02 DE=-2.45D-02 OVMax= 2.45D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.301867732514 Delta-E= -0.002921545039 Rises=F Damp=F + DIIS: error= 2.44D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.301867732514 IErMin= 5 ErrMin= 2.44D-03 + ErrMax= 2.44D-03 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.58D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 + Coeff-Com: -0.562D-04 0.456D-02 0.247D-01 0.242D+00 0.729D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.825D-01 0.918D+00 + Coeff: -0.549D-04 0.444D-02 0.241D-01 0.238D+00 0.733D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.17D-04 MaxDP=8.06D-03 DE=-2.92D-03 OVMax= 6.58D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.302151371502 Delta-E= -0.000283638988 Rises=F Damp=F + DIIS: error= 2.57D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.302151371502 IErMin= 6 ErrMin= 2.57D-04 + ErrMax= 2.57D-04 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 2.29D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 + Coeff-Com: -0.237D-04-0.512D-03 0.737D-02 0.125D+00 0.407D+00 0.461D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.236D-04-0.511D-03 0.735D-02 0.125D+00 0.406D+00 0.462D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=4.38D-05 MaxDP=6.18D-04 DE=-2.84D-04 OVMax= 5.59D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.302156659816 Delta-E= -0.000005288314 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.302156659816 IErMin= 7 ErrMin= 1.74D-05 + ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 8.71D-09 BMatP= 4.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D-05-0.141D-03 0.447D-03 0.111D-01 0.347D-01 0.642D-01 + Coeff-Com: 0.890D+00 + Coeff: -0.246D-05-0.141D-03 0.447D-03 0.111D-01 0.347D-01 0.642D-01 + Coeff: 0.890D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=3.57D-05 DE=-5.29D-06 OVMax= 7.74D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.302067433396 Delta-E= 0.000089226420 Rises=F Damp=F + DIIS: error= 9.62D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.302067433396 IErMin= 1 ErrMin= 9.62D-06 + ErrMax= 9.62D-06 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 3.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=3.57D-05 DE= 8.92D-05 OVMax= 2.03D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -382.302067437675 Delta-E= -0.000000004279 Rises=F Damp=F + DIIS: error= 5.84D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.302067437675 IErMin= 2 ErrMin= 5.84D-06 + ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.388D+00 0.612D+00 + Coeff: 0.388D+00 0.612D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=1.76D-05 DE=-4.28D-09 OVMax= 1.08D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -382.302067439724 Delta-E= -0.000000002049 Rises=F Damp=F + DIIS: error= 2.42D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.302067439724 IErMin= 3 ErrMin= 2.42D-06 + ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.717D-02 0.251D+00 0.741D+00 + Coeff: 0.717D-02 0.251D+00 0.741D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.47D-07 MaxDP=6.09D-06 DE=-2.05D-09 OVMax= 1.97D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.302067439959 Delta-E= -0.000000000235 Rises=F Damp=F + DIIS: error= 4.95D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.302067439959 IErMin= 4 ErrMin= 4.95D-07 + ErrMax= 4.95D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 2.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-01 0.105D+00 0.385D+00 0.522D+00 + Coeff: -0.121D-01 0.105D+00 0.385D+00 0.522D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=1.23D-06 DE=-2.35D-10 OVMax= 4.12D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -382.302067439984 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 7.74D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.302067439984 IErMin= 5 ErrMin= 7.74D-08 + ErrMax= 7.74D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 2.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.558D-02 0.466D-01 0.171D+00 0.244D+00 0.544D+00 + Coeff: -0.558D-02 0.466D-01 0.171D+00 0.244D+00 0.544D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.46D-08 MaxDP=3.64D-07 DE=-2.52D-11 OVMax= 3.00D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.302067439985 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.04D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.302067439985 IErMin= 6 ErrMin= 4.04D-08 + ErrMax= 4.04D-08 EMaxC= 1.00D-01 BMatC= 6.63D-14 BMatP= 2.34D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-03 0.380D-03 0.160D-02 0.823D-02 0.351D+00 0.639D+00 + Coeff: -0.198D-03 0.380D-03 0.160D-02 0.823D-02 0.351D+00 0.639D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=5.46D-09 MaxDP=1.32D-07 DE=-5.68D-13 OVMax= 1.06D-07 + + SCF Done: E(RB+HF-LYP) = -382.302067440 A.U. after 13 cycles + Convg = 0.5463D-08 -V/T = 2.0169 + S**2 = 0.0000 + KE= 3.759418161956D+02 PE=-1.782435774718D+03 EE= 5.753148887448D+02 + Leave Link 502 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 2.6 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:39 2025, MaxMem= 6291456 cpu: 0.8 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-3.64153152D-14-5.06261699D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.006454283 -0.038850202 0.000000000 + 2 6 0.010028008 0.005987490 0.000000000 + 3 6 0.010363469 -0.004575259 0.000000000 + 4 6 -0.006454283 0.038850202 0.000000000 + 5 6 -0.010028008 -0.005987490 0.000000000 + 6 6 -0.010363469 0.004575259 0.000000000 + 7 1 -0.001118043 -0.000659804 0.000000000 + 8 1 -0.000780533 -0.003656066 0.000000000 + 9 1 0.001118043 0.000659804 0.000000000 + 10 1 0.000780533 0.003656066 0.000000000 + 11 6 0.002793904 -0.030683649 0.000000000 + 12 6 0.005034378 0.016635662 0.000000000 + 13 1 0.000311713 0.003936355 0.000000000 + 14 1 -0.002738573 -0.001314054 0.000000000 + 15 1 -0.002584692 0.000107630 0.000000000 + 16 6 -0.002793904 0.030683649 0.000000000 + 17 6 -0.005034378 -0.016635662 0.000000000 + 18 1 -0.000311713 -0.003936355 0.000000000 + 19 1 0.002738573 0.001314054 0.000000000 + 20 1 0.002584692 -0.000107630 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038850202 RMS 0.010188713 + Leave Link 716 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.019709355 RMS 0.006454964 + Search for a local minimum. + Step number 3 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 + Trust test= 8.98D-01 RLast= 4.90D-02 DXMaxT set to 7.07D-02 + Eigenvalues --- 0.00235 0.00235 0.01515 0.01617 0.01771 + Eigenvalues --- 0.01771 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15264 0.15937 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16067 0.21990 0.22000 0.22693 + Eigenvalues --- 0.22979 0.23002 0.24974 0.25000 0.28505 + Eigenvalues --- 0.33086 0.33718 0.33720 0.33723 0.33816 + Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33882 + Eigenvalues --- 0.38385 0.42192 0.42515 0.45995 0.46472 + Eigenvalues --- 0.47003 0.53514 0.60481 0.646981000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.17283343D-02. + Quartic linear search produced a step of 0.43927. + Maximum step size ( 0.071) exceeded in Quadratic search. + -- Step size scaled by 0.333 + Iteration 1 RMS(Cart)= 0.02257337 RMS(Int)= 0.00016189 + Iteration 2 RMS(Cart)= 0.00021206 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65471 0.01373 0.00703 0.00782 0.01485 2.66957 + R2 2.65457 0.01530 0.00713 0.00769 0.01482 2.66939 + R3 2.89967 -0.01165 -0.00379 -0.02219 -0.02598 2.87369 + R4 2.64433 0.00714 0.00329 0.00132 0.00462 2.64895 + R5 2.07742 -0.00085 -0.00021 -0.00040 -0.00061 2.07681 + R6 2.65457 0.01530 0.00713 0.00769 0.01482 2.66939 + R7 2.07683 -0.00302 -0.00037 -0.00120 -0.00157 2.07526 + R8 2.65471 0.01373 0.00703 0.00782 0.01485 2.66957 + R9 2.89967 -0.01165 -0.00379 -0.02219 -0.02598 2.87369 + R10 2.64433 0.00714 0.00329 0.00132 0.00462 2.64895 + R11 2.07742 -0.00085 -0.00021 -0.00040 -0.00061 2.07681 + R12 2.07683 -0.00302 -0.00037 -0.00120 -0.00157 2.07526 + R13 2.52087 0.01049 0.00603 0.00389 0.00992 2.53079 + R14 2.07623 0.00058 0.00030 0.00079 0.00109 2.07732 + R15 2.07467 -0.00077 -0.00027 -0.00077 -0.00104 2.07363 + R16 2.07431 -0.00254 -0.00033 -0.00112 -0.00145 2.07286 + R17 2.52087 0.01049 0.00603 0.00389 0.00992 2.53079 + R18 2.07623 0.00058 0.00030 0.00079 0.00109 2.07732 + R19 2.07467 -0.00077 -0.00027 -0.00077 -0.00104 2.07363 + R20 2.07431 -0.00254 -0.00033 -0.00112 -0.00145 2.07286 + A1 2.09444 -0.00927 0.00073 -0.01229 -0.01157 2.08288 + A2 2.09479 -0.00746 0.00065 -0.00622 -0.00556 2.08923 + A3 2.09395 0.01673 -0.00138 0.01851 0.01713 2.11107 + A4 2.09416 0.00569 -0.00057 0.00760 0.00703 2.10119 + A5 2.09557 -0.00385 0.00093 -0.00604 -0.00511 2.09046 + A6 2.09346 -0.00183 -0.00036 -0.00156 -0.00192 2.09153 + A7 2.09458 0.00358 -0.00016 0.00469 0.00453 2.09911 + A8 2.09898 -0.00407 0.00223 -0.00471 -0.00248 2.09650 + A9 2.08962 0.00049 -0.00207 0.00002 -0.00205 2.08757 + A10 2.09444 -0.00927 0.00073 -0.01229 -0.01157 2.08288 + A11 2.09395 0.01673 -0.00138 0.01851 0.01713 2.11107 + A12 2.09479 -0.00746 0.00065 -0.00622 -0.00556 2.08923 + A13 2.09416 0.00569 -0.00057 0.00760 0.00703 2.10119 + A14 2.09557 -0.00385 0.00093 -0.00604 -0.00511 2.09046 + A15 2.09346 -0.00183 -0.00036 -0.00156 -0.00192 2.09153 + A16 2.09458 0.00358 -0.00016 0.00469 0.00453 2.09911 + A17 2.08962 0.00049 -0.00207 0.00002 -0.00205 2.08757 + A18 2.09898 -0.00407 0.00223 -0.00471 -0.00248 2.09650 + A19 2.13425 0.01971 -0.00462 0.02377 0.01915 2.15340 + A20 1.99842 -0.00580 -0.00025 -0.00156 -0.00181 1.99661 + A21 2.15052 -0.01391 0.00487 -0.02220 -0.01734 2.13318 + A22 2.14722 -0.00372 0.00270 -0.00811 -0.00541 2.14181 + A23 2.13855 0.00134 -0.00155 -0.00009 -0.00163 2.13692 + A24 1.99741 0.00238 -0.00115 0.00820 0.00705 2.00446 + A25 2.13425 0.01971 -0.00462 0.02377 0.01915 2.15340 + A26 1.99842 -0.00580 -0.00025 -0.00156 -0.00181 1.99661 + A27 2.15052 -0.01391 0.00487 -0.02220 -0.01734 2.13318 + A28 2.14722 -0.00372 0.00270 -0.00811 -0.00541 2.14181 + A29 2.13855 0.00134 -0.00155 -0.00009 -0.00163 2.13692 + A30 1.99741 0.00238 -0.00115 0.00820 0.00705 2.00446 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.019709 0.000450 NO + RMS Force 0.006455 0.000300 NO + Maximum Displacement 0.085481 0.001800 NO + RMS Displacement 0.022579 0.001200 NO + Predicted change in Energy=-3.401245D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.271935 -1.387837 0.000000 + 2 6 0 1.330826 -0.452744 0.000000 + 3 6 0 1.061970 0.922994 0.000000 + 4 6 0 -0.271935 1.387837 0.000000 + 5 6 0 -1.330826 0.452744 0.000000 + 6 6 0 -1.061970 -0.922994 0.000000 + 7 1 0 2.371325 -0.806522 0.000000 + 8 1 0 1.888529 1.646046 0.000000 + 9 1 0 -2.371325 0.806522 0.000000 + 10 1 0 -1.888529 -1.646046 0.000000 + 11 6 0 -0.581432 2.876703 0.000000 + 12 6 0 0.363505 3.825726 0.000000 + 13 1 0 -1.654002 3.117516 0.000000 + 14 1 0 0.127740 4.897416 0.000000 + 15 1 0 1.434664 3.589431 0.000000 + 16 6 0 0.581432 -2.876703 0.000000 + 17 6 0 -0.363505 -3.825726 0.000000 + 18 1 0 1.654002 -3.117516 0.000000 + 19 1 0 -0.127740 -4.897416 0.000000 + 20 1 0 -1.434664 -3.589431 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.412674 0.000000 + 3 C 2.442151 1.401763 0.000000 + 4 C 2.828456 2.440611 1.412580 0.000000 + 5 C 2.440611 2.811459 2.438567 1.412674 0.000000 + 6 C 1.412580 2.438567 2.814036 2.442151 1.401763 + 7 H 2.178386 1.098998 2.169248 3.435409 3.910457 + 8 H 3.437706 2.171625 1.098181 2.175839 3.433397 + 9 H 3.435409 3.910457 3.435271 2.178386 1.098998 + 10 H 2.175839 3.433397 3.912214 3.437706 2.171625 + 11 C 4.349085 3.839525 2.552988 1.520694 2.537157 + 12 C 5.214367 4.386458 2.985582 2.519342 3.774621 + 13 H 4.899739 4.653596 3.491766 2.214023 2.684297 + 14 H 6.286907 5.483760 4.082745 3.532263 4.677875 + 15 H 5.111275 4.043509 2.692356 2.785587 4.181714 + 16 C 1.520694 2.537157 3.829963 4.349085 3.839525 + 17 C 2.519342 3.774621 4.958057 5.214367 4.386458 + 18 H 2.214023 2.684297 4.083653 4.899739 4.653596 + 19 H 3.532263 4.677875 5.940756 6.286907 5.483760 + 20 H 2.785587 4.181714 5.157050 5.111275 4.043509 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.435271 0.000000 + 8 H 3.912214 2.499636 0.000000 + 9 H 2.169248 5.009455 4.341792 0.000000 + 10 H 1.098181 4.341792 5.010393 2.499636 0.000000 + 11 C 3.829963 4.720691 2.759570 2.736671 4.707840 + 12 C 4.958057 5.048669 2.660207 4.073683 5.917089 + 13 H 4.083653 5.621506 3.835981 2.419762 4.769331 + 14 H 5.940756 6.129321 3.697537 4.793823 6.847060 + 15 H 5.157050 4.494634 1.995680 4.714884 6.201115 + 16 C 2.552988 2.736671 4.707840 4.720691 2.759570 + 17 C 2.985582 4.073683 5.917089 5.048669 2.660207 + 18 H 3.491766 2.419762 4.769331 5.621506 3.835981 + 19 H 4.082745 4.793823 6.847060 6.129321 3.697537 + 20 H 2.692356 4.714884 6.201115 4.494634 1.995680 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.339236 0.000000 + 13 H 1.099271 2.138200 0.000000 + 14 H 2.141543 1.097317 2.518462 0.000000 + 15 H 2.138370 1.096912 3.124510 1.849019 0.000000 + 16 C 5.869747 6.705971 6.397486 7.787346 6.522184 + 17 C 6.705971 7.685913 7.062152 8.736963 7.630069 + 18 H 6.397486 7.062152 7.058223 8.158958 6.710532 + 19 H 7.787346 8.736963 8.158958 9.798163 8.629465 + 20 H 6.522184 7.630069 6.710532 8.629465 7.731047 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.339236 0.000000 + 18 H 1.099271 2.138200 0.000000 + 19 H 2.141543 1.097317 2.518462 0.000000 + 20 H 2.138370 1.096912 3.124510 1.849019 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.221054 0.713490 0.000000 + 2 6 0 -0.010411 1.405691 0.000000 + 3 6 0 -1.221054 0.699090 0.000000 + 4 6 0 -1.221054 -0.713490 0.000000 + 5 6 0 0.010411 -1.405691 0.000000 + 6 6 0 1.221054 -0.699090 0.000000 + 7 1 0 -0.018739 2.504658 0.000000 + 8 1 0 -2.175833 1.241676 0.000000 + 9 1 0 0.018739 -2.504658 0.000000 + 10 1 0 2.175833 -1.241676 0.000000 + 11 6 0 -2.525149 -1.495696 0.000000 + 12 6 0 -3.732269 -0.915686 0.000000 + 13 1 0 -2.399595 -2.587774 0.000000 + 14 1 0 -4.666687 -1.490984 0.000000 + 15 1 0 -3.861625 0.173572 0.000000 + 16 6 0 2.525149 1.495696 0.000000 + 17 6 0 3.732269 0.915686 0.000000 + 18 1 0 2.399595 2.587774 0.000000 + 19 1 0 4.666687 1.490984 0.000000 + 20 1 0 3.861625 -0.173572 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5596979 0.6998133 0.6066985 + Leave Link 202 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 447.7093230082 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.339004236213 + Leave Link 401 at Sun Jun 29 23:37:40 2025, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -379.225331431719 + DIIS: error= 1.43D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -379.225331431719 IErMin= 1 ErrMin= 1.43D-01 + ErrMax= 1.43D-01 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 1.32D+00 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=5.13D-02 MaxDP=3.22D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -382.222184731614 Delta-E= -2.996853299895 Rises=F Damp=F + DIIS: error= 2.34D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.222184731614 IErMin= 2 ErrMin= 2.34D-02 + ErrMax= 2.34D-02 EMaxC= 1.00D-01 BMatC= 5.71D-02 BMatP= 1.32D+00 + IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 + Coeff-Com: 0.409D-01 0.959D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.313D-01 0.969D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=9.58D-03 MaxDP=1.14D-01 DE=-3.00D+00 OVMax= 2.41D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.278693255578 Delta-E= -0.056508523964 Rises=F Damp=F + DIIS: error= 1.19D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.278693255578 IErMin= 3 ErrMin= 1.19D-02 + ErrMax= 1.19D-02 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 5.71D-02 + IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 + Coeff-Com: -0.206D-03 0.363D+00 0.638D+00 + Coeff-En: 0.000D+00 0.114D+00 0.886D+00 + Coeff: -0.181D-03 0.333D+00 0.667D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=3.89D-03 MaxDP=4.71D-02 DE=-5.65D-02 OVMax= 3.48D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.302606870117 Delta-E= -0.023913614539 Rises=F Damp=F + DIIS: error= 7.24D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.302606870117 IErMin= 4 ErrMin= 7.24D-03 + ErrMax= 7.24D-03 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 1.92D-02 + IDIUse=3 WtCom= 9.28D-01 WtEn= 7.24D-02 + Coeff-Com: -0.454D-03 0.196D+00 0.395D+00 0.410D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.421D-03 0.182D+00 0.366D+00 0.453D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=1.23D-03 MaxDP=3.04D-02 DE=-2.39D-02 OVMax= 2.35D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.305227296067 Delta-E= -0.002620425950 Rises=F Damp=F + DIIS: error= 2.34D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.305227296067 IErMin= 5 ErrMin= 2.34D-03 + ErrMax= 2.34D-03 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 2.32D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 + Coeff-Com: -0.698D-04 0.563D-02 0.268D-01 0.247D+00 0.721D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.896D-01 0.910D+00 + Coeff: -0.682D-04 0.550D-02 0.262D-01 0.243D+00 0.726D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=3.11D-04 MaxDP=7.90D-03 DE=-2.62D-03 OVMax= 6.55D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.305494607614 Delta-E= -0.000267311547 Rises=F Damp=F + DIIS: error= 2.84D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.305494607614 IErMin= 6 ErrMin= 2.84D-04 + ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 2.16D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 + Coeff-Com: -0.266D-04-0.503D-03 0.736D-02 0.127D+00 0.405D+00 0.461D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.265D-04-0.502D-03 0.734D-02 0.127D+00 0.403D+00 0.463D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=4.77D-05 MaxDP=6.87D-04 DE=-2.67D-04 OVMax= 6.14D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.305500882914 Delta-E= -0.000006275300 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.305500882914 IErMin= 7 ErrMin= 2.10D-05 + ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 5.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.366D-05-0.162D-03 0.689D-03 0.158D-01 0.483D-01 0.785D-01 + Coeff-Com: 0.857D+00 + Coeff: -0.366D-05-0.162D-03 0.689D-03 0.158D-01 0.483D-01 0.785D-01 + Coeff: 0.857D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=3.73D-06 MaxDP=4.53D-05 DE=-6.28D-06 OVMax= 9.50D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.305434857534 Delta-E= 0.000066025380 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.305434857534 IErMin= 1 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 3.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=3.73D-06 MaxDP=4.53D-05 DE= 6.60D-05 OVMax= 1.48D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -382.305434861664 Delta-E= -0.000000004131 Rises=F Damp=F + DIIS: error= 5.11D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.305434861664 IErMin= 2 ErrMin= 5.11D-06 + ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 3.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D+00 0.586D+00 + Coeff: 0.414D+00 0.586D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=1.85D-05 DE=-4.13D-09 OVMax= 1.57D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -382.305434864189 Delta-E= -0.000000002524 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.305434864189 IErMin= 3 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 1.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-01 0.202D+00 0.778D+00 + Coeff: 0.200D-01 0.202D+00 0.778D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=3.18D-07 MaxDP=6.24D-06 DE=-2.52D-09 OVMax= 1.61D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.305434864330 Delta-E= -0.000000000141 Rises=F Damp=F + DIIS: error= 6.52D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.305434864330 IErMin= 4 ErrMin= 6.52D-07 + ErrMax= 6.52D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-01 0.730D-01 0.420D+00 0.520D+00 + Coeff: -0.140D-01 0.730D-01 0.420D+00 0.520D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=1.31D-06 DE=-1.41D-10 OVMax= 2.01D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -382.305434864366 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 6.48D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.305434864366 IErMin= 5 ErrMin= 6.48D-08 + ErrMax= 6.48D-08 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 2.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.526D-02 0.243D-01 0.150D+00 0.190D+00 0.641D+00 + Coeff: -0.526D-02 0.243D-01 0.150D+00 0.190D+00 0.641D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=1.46D-08 MaxDP=3.39D-07 DE=-3.58D-11 OVMax= 2.14D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.305434864366 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.39D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.305434864366 IErMin= 6 ErrMin= 5.39D-08 + ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 1.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-03-0.189D-02-0.239D-02-0.377D-02 0.445D+00 0.563D+00 + Coeff: -0.121D-03-0.189D-02-0.239D-02-0.377D-02 0.445D+00 0.563D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=7.01D-09 MaxDP=1.73D-07 DE=-3.41D-13 OVMax= 1.68D-07 + + SCF Done: E(RB+HF-LYP) = -382.305434864 A.U. after 13 cycles + Convg = 0.7014D-08 -V/T = 2.0171 + S**2 = 0.0000 + KE= 3.758874028628D+02 PE=-1.780077412336D+03 EE= 5.741752516006D+02 + Leave Link 502 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 2.6 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-4.26325641D-14-2.26485497D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003822877 -0.023527700 0.000000000 + 2 6 0.004467475 0.004661516 0.000000000 + 3 6 0.004326136 -0.004222944 0.000000000 + 4 6 -0.003822877 0.023527700 0.000000000 + 5 6 -0.004467475 -0.004661516 0.000000000 + 6 6 -0.004326136 0.004222944 0.000000000 + 7 1 -0.000703065 -0.000550631 0.000000000 + 8 1 -0.000124979 -0.002390471 0.000000000 + 9 1 0.000703065 0.000550631 0.000000000 + 10 1 0.000124979 0.002390471 0.000000000 + 11 6 0.004237943 -0.019121949 0.000000000 + 12 6 0.001211040 0.009933509 0.000000000 + 13 1 0.000421399 0.003313460 0.000000000 + 14 1 -0.002287341 -0.001015023 0.000000000 + 15 1 -0.001565396 -0.000178377 0.000000000 + 16 6 -0.004237943 0.019121949 0.000000000 + 17 6 -0.001211040 -0.009933509 0.000000000 + 18 1 -0.000421399 -0.003313460 0.000000000 + 19 1 0.002287341 0.001015023 0.000000000 + 20 1 0.001565396 0.000178377 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023527700 RMS 0.006209087 + Leave Link 716 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.013937771 RMS 0.004093665 + Search for a local minimum. + Step number 4 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 4 + Trust test= 9.90D-01 RLast= 7.16D-02 DXMaxT set to 1.00D-01 + Maximum step size ( 0.100) exceeded in linear search. + -- Step size scaled by 0.725 + Quartic linear search produced a step of 1.39683. + Iteration 1 RMS(Cart)= 0.03139006 RMS(Int)= 0.00031530 + Iteration 2 RMS(Cart)= 0.00041722 RMS(Int)= 0.00000003 + Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66957 0.00693 0.02075 0.00000 0.02075 2.69032 + R2 2.66939 0.00773 0.02070 0.00000 0.02070 2.69009 + R3 2.87369 -0.00733 -0.03629 0.00000 -0.03629 2.83740 + R4 2.64895 0.00295 0.00645 0.00000 0.00645 2.65540 + R5 2.07681 -0.00049 -0.00086 0.00000 -0.00086 2.07595 + R6 2.66939 0.00773 0.02070 0.00000 0.02070 2.69009 + R7 2.07526 -0.00167 -0.00219 0.00000 -0.00219 2.07307 + R8 2.66957 0.00693 0.02075 0.00000 0.02075 2.69032 + R9 2.87369 -0.00733 -0.03629 0.00000 -0.03629 2.83740 + R10 2.64895 0.00295 0.00645 0.00000 0.00645 2.65540 + R11 2.07681 -0.00049 -0.00086 0.00000 -0.00086 2.07595 + R12 2.07526 -0.00167 -0.00219 0.00000 -0.00219 2.07307 + R13 2.53079 0.00433 0.01386 0.00000 0.01386 2.54464 + R14 2.07732 0.00031 0.00152 0.00000 0.00152 2.07884 + R15 2.07363 -0.00050 -0.00146 0.00000 -0.00146 2.07217 + R16 2.07286 -0.00149 -0.00202 0.00000 -0.00202 2.07084 + R17 2.53079 0.00433 0.01386 0.00000 0.01386 2.54464 + R18 2.07732 0.00031 0.00152 0.00000 0.00152 2.07884 + R19 2.07363 -0.00050 -0.00146 0.00000 -0.00146 2.07217 + R20 2.07286 -0.00149 -0.00202 0.00000 -0.00202 2.07084 + A1 2.08288 -0.00647 -0.01616 0.00000 -0.01616 2.06672 + A2 2.08923 -0.00471 -0.00777 0.00000 -0.00777 2.08146 + A3 2.11107 0.01119 0.02393 0.00000 0.02393 2.13500 + A4 2.10119 0.00398 0.00983 0.00000 0.00983 2.11102 + A5 2.09046 -0.00277 -0.00714 0.00000 -0.00714 2.08332 + A6 2.09153 -0.00122 -0.00269 0.00000 -0.00269 2.08885 + A7 2.09911 0.00249 0.00633 0.00000 0.00633 2.10544 + A8 2.09650 -0.00303 -0.00347 0.00000 -0.00347 2.09304 + A9 2.08757 0.00054 -0.00287 0.00000 -0.00287 2.08470 + A10 2.08288 -0.00647 -0.01616 0.00000 -0.01616 2.06672 + A11 2.11107 0.01119 0.02393 0.00000 0.02393 2.13500 + A12 2.08923 -0.00471 -0.00777 0.00000 -0.00777 2.08146 + A13 2.10119 0.00398 0.00983 0.00000 0.00983 2.11102 + A14 2.09046 -0.00277 -0.00714 0.00000 -0.00714 2.08332 + A15 2.09153 -0.00122 -0.00269 0.00000 -0.00269 2.08885 + A16 2.09911 0.00249 0.00633 0.00000 0.00633 2.10544 + A17 2.08757 0.00054 -0.00287 0.00000 -0.00287 2.08470 + A18 2.09650 -0.00303 -0.00347 0.00000 -0.00347 2.09304 + A19 2.15340 0.01394 0.02675 0.00000 0.02675 2.18014 + A20 1.99661 -0.00351 -0.00253 0.00000 -0.00253 1.99408 + A21 2.13318 -0.01042 -0.02422 0.00000 -0.02422 2.10896 + A22 2.14181 -0.00303 -0.00756 0.00000 -0.00756 2.13425 + A23 2.13692 0.00099 -0.00228 0.00000 -0.00228 2.13463 + A24 2.00446 0.00205 0.00984 0.00000 0.00984 2.01430 + A25 2.15340 0.01394 0.02675 0.00000 0.02675 2.18014 + A26 1.99661 -0.00351 -0.00253 0.00000 -0.00253 1.99408 + A27 2.13318 -0.01042 -0.02422 0.00000 -0.02422 2.10896 + A28 2.14181 -0.00303 -0.00756 0.00000 -0.00756 2.13425 + A29 2.13692 0.00099 -0.00228 0.00000 -0.00228 2.13463 + A30 2.00446 0.00205 0.00984 0.00000 0.00984 2.01430 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.013938 0.000450 NO + RMS Force 0.004094 0.000300 NO + Maximum Displacement 0.118588 0.001800 NO + RMS Displacement 0.031405 0.001200 NO + Predicted change in Energy=-2.173565D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.255236 -1.408434 0.000000 + 2 6 0 1.327315 -0.471719 0.000000 + 3 6 0 1.078663 0.911285 0.000000 + 4 6 0 -0.255236 1.408434 0.000000 + 5 6 0 -1.327315 0.471719 0.000000 + 6 6 0 -1.078663 -0.911285 0.000000 + 7 1 0 2.362915 -0.838235 0.000000 + 8 1 0 1.917617 1.618116 0.000000 + 9 1 0 -2.362915 0.838235 0.000000 + 10 1 0 -1.917617 -1.618116 0.000000 + 11 6 0 -0.564487 2.877732 0.000000 + 12 6 0 0.357320 3.859320 0.000000 + 13 1 0 -1.639040 3.113327 0.000000 + 14 1 0 0.082478 4.920864 0.000000 + 15 1 0 1.433409 3.652185 0.000000 + 16 6 0 0.564487 -2.877732 0.000000 + 17 6 0 -0.357320 -3.859320 0.000000 + 18 1 0 1.639040 -3.113327 0.000000 + 19 1 0 -0.082478 -4.920864 0.000000 + 20 1 0 -1.433409 -3.652185 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423654 0.000000 + 3 C 2.461530 1.405178 0.000000 + 4 C 2.862749 2.457527 1.423532 0.000000 + 5 C 2.457527 2.817291 2.445802 1.423654 0.000000 + 6 C 1.423532 2.445802 2.824149 2.461530 1.405178 + 7 H 2.183447 1.098545 2.170281 3.449962 3.915836 + 8 H 3.453045 2.171604 1.097020 2.182946 3.441483 + 9 H 3.449962 3.915836 3.442353 2.183447 1.098545 + 10 H 2.182946 3.441483 3.921169 3.453045 2.171604 + 11 C 4.363848 3.846782 2.562588 1.501490 2.524045 + 12 C 5.268744 4.438332 3.035004 2.526275 3.783363 + 13 H 4.902510 4.653151 3.497843 2.195808 2.659938 + 14 H 6.331655 5.534398 4.131478 3.528627 4.667163 + 15 H 5.195956 4.125268 2.763762 2.808191 4.211527 + 16 C 1.501490 2.524045 3.823745 4.363848 3.846782 + 17 C 2.526275 3.783363 4.982040 5.268744 4.438332 + 18 H 2.195808 2.659938 4.063437 4.902510 4.653151 + 19 H 3.528627 4.667163 5.946613 6.331655 5.534398 + 20 H 2.808191 4.211527 5.209200 5.195956 4.125268 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.442353 0.000000 + 8 H 3.921169 2.496388 0.000000 + 9 H 2.170281 5.014381 4.350996 0.000000 + 10 H 1.097020 4.350996 5.018188 2.496388 0.000000 + 11 C 3.823745 4.730549 2.783428 2.719171 4.695062 + 12 C 4.982040 5.107782 2.730846 4.065296 5.931075 + 13 H 4.063437 5.624099 3.858169 2.387476 4.739637 + 14 H 5.946613 6.194159 3.778343 4.758971 6.838029 + 15 H 5.209200 4.585613 2.090907 4.725504 6.245434 + 16 C 2.562588 2.719171 4.695062 4.730549 2.783428 + 17 C 3.035004 4.065296 5.931075 5.107782 2.730846 + 18 H 3.497843 2.387476 4.739637 5.624099 3.858169 + 19 H 4.131478 4.758971 6.838029 6.194159 3.778343 + 20 H 2.763762 4.725504 6.245434 4.585613 2.090907 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.346568 0.000000 + 13 H 1.100077 2.131188 0.000000 + 14 H 2.143117 1.096546 2.496160 0.000000 + 15 H 2.142748 1.095843 3.119345 1.853257 0.000000 + 16 C 5.865147 6.740237 6.383441 7.813477 6.587476 + 17 C 6.740237 7.751653 7.089472 8.791192 7.722009 + 18 H 6.383441 7.089472 7.036834 8.183588 6.768636 + 19 H 7.813477 8.791192 8.183588 9.843110 8.706037 + 20 H 6.587476 7.722009 6.768636 8.706037 7.846812 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.346568 0.000000 + 18 H 1.100077 2.131188 0.000000 + 19 H 2.143117 1.096546 2.496160 0.000000 + 20 H 2.142748 1.095843 3.119345 1.853257 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.230614 0.731042 0.000000 + 2 6 0 -0.021530 1.408481 0.000000 + 3 6 0 -1.230614 0.692491 0.000000 + 4 6 0 -1.230614 -0.731042 0.000000 + 5 6 0 0.021530 -1.408481 0.000000 + 6 6 0 1.230614 -0.692491 0.000000 + 7 1 0 -0.039762 2.506875 0.000000 + 8 1 0 -2.185933 1.231767 0.000000 + 9 1 0 0.039762 -2.506875 0.000000 + 10 1 0 2.185933 -1.231767 0.000000 + 11 6 0 -2.499395 -1.533954 0.000000 + 12 6 0 -3.741106 -1.012995 0.000000 + 13 1 0 -2.344882 -2.623125 0.000000 + 14 1 0 -4.639824 -1.641261 0.000000 + 15 1 0 -3.922822 0.067677 0.000000 + 16 6 0 2.499395 1.533954 0.000000 + 17 6 0 3.741106 1.012995 0.000000 + 18 1 0 2.344882 2.623125 0.000000 + 19 1 0 4.639824 1.641261 0.000000 + 20 1 0 3.922822 -0.067677 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5650015 0.6913220 0.6003980 + Leave Link 202 at Sun Jun 29 23:37:43 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 446.1454804880 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:37:44 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Jun 29 23:37:44 2025, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:37:44 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.336105633621 + Leave Link 401 at Sun Jun 29 23:37:44 2025, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.305460278894 + DIIS: error= 4.23D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.305460278894 IErMin= 1 ErrMin= 4.23D-03 + ErrMax= 4.23D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.05D-03 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.23D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.191 Goal= None Shift= 0.000 + GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=1.15D-03 MaxDP=1.29D-02 OVMax= 7.83D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.307637236672 Delta-E= -0.002176957779 Rises=F Damp=F + DIIS: error= 5.36D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.307637236672 IErMin= 2 ErrMin= 5.36D-04 + ErrMax= 5.36D-04 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.05D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03 + Coeff-Com: -0.642D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.638D-01 0.106D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.84D-04 MaxDP=3.30D-03 DE=-2.18D-03 OVMax= 1.34D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.307630406831 Delta-E= 0.000006829841 Rises=F Damp=F + DIIS: error= 8.03D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.307637236672 IErMin= 2 ErrMin= 5.36D-04 + ErrMax= 8.03D-04 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 1.33D-05 + IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 + Coeff-Com: -0.481D-01 0.668D+00 0.381D+00 + Coeff-En: 0.000D+00 0.579D+00 0.421D+00 + Coeff: -0.126D-01 0.602D+00 0.411D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.15D-04 MaxDP=2.73D-03 DE= 6.83D-06 OVMax= 1.93D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.307659446235 Delta-E= -0.000029039404 Rises=F Damp=F + DIIS: error= 1.79D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.307659446235 IErMin= 4 ErrMin= 1.79D-04 + ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.33D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 + Coeff-Com: -0.176D-01 0.217D+00 0.228D+00 0.573D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.176D-01 0.216D+00 0.227D+00 0.574D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.59D-05 MaxDP=6.30D-04 DE=-2.90D-05 OVMax= 4.91D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.307660863514 Delta-E= -0.000001417280 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.307660863514 IErMin= 5 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.13D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D-02 0.467D-02 0.542D-01 0.297D+00 0.646D+00 + Coeff: -0.137D-02 0.467D-02 0.542D-01 0.297D+00 0.646D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=5.53D-06 MaxDP=9.38D-05 DE=-1.42D-06 OVMax= 1.12D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -382.307650704389 Delta-E= 0.000010159126 Rises=F Damp=F + DIIS: error= 9.34D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.307650704389 IErMin= 1 ErrMin= 9.34D-06 + ErrMax= 9.34D-06 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 3.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=5.53D-06 MaxDP=9.38D-05 DE= 1.02D-05 OVMax= 1.31D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -382.307650707302 Delta-E= -0.000000002913 Rises=F Damp=F + DIIS: error= 6.78D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.307650707302 IErMin= 2 ErrMin= 6.78D-06 + ErrMax= 6.78D-06 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 3.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.464D+00 0.536D+00 + Coeff: 0.464D+00 0.536D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=2.20D-05 DE=-2.91D-09 OVMax= 5.53D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.307650710295 Delta-E= -0.000000002993 Rises=F Damp=F + DIIS: error= 2.00D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.307650710295 IErMin= 3 ErrMin= 2.00D-06 + ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 2.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-01 0.205D+00 0.757D+00 + Coeff: 0.385D-01 0.205D+00 0.757D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.66D-07 MaxDP=6.14D-06 DE=-2.99D-09 OVMax= 5.48D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.307650710465 Delta-E= -0.000000000170 Rises=F Damp=F + DIIS: error= 9.67D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.307650710465 IErMin= 4 ErrMin= 9.67D-07 + ErrMax= 9.67D-07 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.376D-02 0.790D-01 0.420D+00 0.504D+00 + Coeff: -0.376D-02 0.790D-01 0.420D+00 0.504D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=3.56D-06 DE=-1.70D-10 OVMax= 3.47D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.307650710506 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 2.91D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.307650710506 IErMin= 5 ErrMin= 2.91D-07 + ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 3.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.633D-02 0.321D-01 0.204D+00 0.311D+00 0.460D+00 + Coeff: -0.633D-02 0.321D-01 0.204D+00 0.311D+00 0.460D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=4.05D-08 MaxDP=8.96D-07 DE=-4.13D-11 OVMax= 5.88D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.307650710512 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.09D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.307650710512 IErMin= 6 ErrMin= 3.09D-08 + ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 6.32D-14 BMatP= 3.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-02 0.687D-02 0.518D-01 0.897D-01 0.173D+00 0.681D+00 + Coeff: -0.206D-02 0.687D-02 0.518D-01 0.897D-01 0.173D+00 0.681D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.55D-09 MaxDP=9.05D-08 DE=-6.14D-12 OVMax= 2.03D-08 + + SCF Done: E(RB+HF-LYP) = -382.307650711 A.U. after 11 cycles + Convg = 0.6550D-08 -V/T = 2.0173 + S**2 = 0.0000 + KE= 3.758214363655D+02 PE=-1.776921359055D+03 EE= 5.726467914906D+02 + Leave Link 502 at Sun Jun 29 23:37:46 2025, MaxMem= 6291456 cpu: 2.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:37:46 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:37:46 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Jun 29 23:37:47 2025, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole = 1.27897692D-13 4.88498131D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000244703 -0.001748556 0.000000000 + 2 6 -0.002881738 0.003204832 0.000000000 + 3 6 -0.003612725 -0.003706393 0.000000000 + 4 6 -0.000244703 0.001748556 0.000000000 + 5 6 0.002881738 -0.003204832 0.000000000 + 6 6 0.003612725 0.003706393 0.000000000 + 7 1 -0.000109676 -0.000430037 0.000000000 + 8 1 0.000774370 -0.000898514 0.000000000 + 9 1 0.000109676 0.000430037 0.000000000 + 10 1 -0.000774370 0.000898514 0.000000000 + 11 6 0.005397813 -0.002202030 0.000000000 + 12 6 -0.003358092 0.000852228 0.000000000 + 13 1 0.000589174 0.002422605 0.000000000 + 14 1 -0.001708375 -0.000552066 0.000000000 + 15 1 -0.000240117 -0.000340573 0.000000000 + 16 6 -0.005397813 0.002202030 0.000000000 + 17 6 0.003358092 -0.000852228 0.000000000 + 18 1 -0.000589174 -0.002422605 0.000000000 + 19 1 0.001708375 0.000552066 0.000000000 + 20 1 0.000240117 0.000340573 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005397813 RMS 0.001876941 + Leave Link 716 at Sun Jun 29 23:37:47 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.006761676 RMS 0.001880543 + Search for a local minimum. + Step number 5 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 4 5 + + Eigenvalues --- 0.00235 0.00235 0.01494 0.01602 0.01737 + Eigenvalues --- 0.01737 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14993 0.15976 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16004 0.16092 0.21989 0.22000 0.22758 + Eigenvalues --- 0.22959 0.23346 0.25000 0.26213 0.28505 + Eigenvalues --- 0.33016 0.33718 0.33720 0.33723 0.33816 + Eigenvalues --- 0.33874 0.33875 0.33875 0.33875 0.33882 + Eigenvalues --- 0.37767 0.42171 0.42669 0.45489 0.46473 + Eigenvalues --- 0.46934 0.53195 0.60481 0.628271000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-8.60747341D-04. + Quartic linear search produced a step of 0.29035. + Iteration 1 RMS(Cart)= 0.02449424 RMS(Int)= 0.00024738 + Iteration 2 RMS(Cart)= 0.00035242 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69032 -0.00200 0.00602 -0.00683 -0.00081 2.68951 + R2 2.69009 -0.00227 0.00601 -0.00918 -0.00317 2.68692 + R3 2.83740 0.00004 -0.01054 0.00213 -0.00841 2.82900 + R4 2.65540 -0.00273 0.00187 -0.00756 -0.00568 2.64972 + R5 2.07595 0.00004 -0.00025 0.00037 0.00012 2.07607 + R6 2.69009 -0.00227 0.00601 -0.00918 -0.00317 2.68692 + R7 2.07307 0.00001 -0.00064 0.00231 0.00167 2.07474 + R8 2.69032 -0.00200 0.00602 -0.00683 -0.00081 2.68951 + R9 2.83740 0.00004 -0.01054 0.00213 -0.00841 2.82900 + R10 2.65540 -0.00273 0.00187 -0.00756 -0.00568 2.64972 + R11 2.07595 0.00004 -0.00025 0.00037 0.00012 2.07607 + R12 2.07307 0.00001 -0.00064 0.00231 0.00167 2.07474 + R13 2.54464 -0.00367 0.00402 -0.00814 -0.00412 2.54053 + R14 2.07884 -0.00005 0.00044 0.00002 0.00046 2.07931 + R15 2.07217 -0.00011 -0.00042 -0.00018 -0.00060 2.07157 + R16 2.07084 -0.00017 -0.00059 0.00136 0.00077 2.07162 + R17 2.54464 -0.00367 0.00402 -0.00814 -0.00412 2.54053 + R18 2.07884 -0.00005 0.00044 0.00002 0.00046 2.07931 + R19 2.07217 -0.00011 -0.00042 -0.00018 -0.00060 2.07157 + R20 2.07084 -0.00017 -0.00059 0.00136 0.00077 2.07162 + A1 2.06672 -0.00296 -0.00469 -0.00550 -0.01020 2.05653 + A2 2.08146 -0.00132 -0.00226 0.00147 -0.00079 2.08067 + A3 2.13500 0.00428 0.00695 0.00404 0.01098 2.14598 + A4 2.11102 0.00186 0.00285 0.00382 0.00667 2.11769 + A5 2.08332 -0.00139 -0.00207 -0.00346 -0.00553 2.07779 + A6 2.08885 -0.00048 -0.00078 -0.00036 -0.00114 2.08770 + A7 2.10544 0.00110 0.00184 0.00168 0.00352 2.10897 + A8 2.09304 -0.00178 -0.00101 -0.00674 -0.00775 2.08529 + A9 2.08470 0.00068 -0.00083 0.00506 0.00423 2.08893 + A10 2.06672 -0.00296 -0.00469 -0.00550 -0.01020 2.05653 + A11 2.13500 0.00428 0.00695 0.00404 0.01098 2.14598 + A12 2.08146 -0.00132 -0.00226 0.00147 -0.00079 2.08067 + A13 2.11102 0.00186 0.00285 0.00382 0.00667 2.11769 + A14 2.08332 -0.00139 -0.00207 -0.00346 -0.00553 2.07779 + A15 2.08885 -0.00048 -0.00078 -0.00036 -0.00114 2.08770 + A16 2.10544 0.00110 0.00184 0.00168 0.00352 2.10897 + A17 2.08470 0.00068 -0.00083 0.00506 0.00423 2.08893 + A18 2.09304 -0.00178 -0.00101 -0.00674 -0.00775 2.08529 + A19 2.18014 0.00676 0.00777 0.01635 0.02412 2.20426 + A20 1.99408 -0.00079 -0.00073 0.00585 0.00511 1.99919 + A21 2.10896 -0.00597 -0.00703 -0.02220 -0.02923 2.07973 + A22 2.13425 -0.00222 -0.00220 -0.01233 -0.01453 2.11972 + A23 2.13463 0.00072 -0.00066 0.00306 0.00239 2.13703 + A24 2.01430 0.00150 0.00286 0.00927 0.01213 2.02644 + A25 2.18014 0.00676 0.00777 0.01635 0.02412 2.20426 + A26 1.99408 -0.00079 -0.00073 0.00585 0.00511 1.99919 + A27 2.10896 -0.00597 -0.00703 -0.02220 -0.02923 2.07973 + A28 2.13425 -0.00222 -0.00220 -0.01233 -0.01453 2.11972 + A29 2.13463 0.00072 -0.00066 0.00306 0.00239 2.13703 + A30 2.01430 0.00150 0.00286 0.00927 0.01213 2.02644 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.006762 0.000450 NO + RMS Force 0.001881 0.000300 NO + Maximum Displacement 0.088485 0.001800 NO + RMS Displacement 0.024389 0.001200 NO + Predicted change in Energy=-5.392958D-04 + Optimization stopped. + -- Number of steps exceeded, NStep= 5 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4232 -DE/DX = -0.002 ! + ! R2 R(1,6) 1.4219 -DE/DX = -0.0023 ! + ! R3 R(1,16) 1.497 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4022 -DE/DX = -0.0027 ! + ! R5 R(2,7) 1.0986 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4219 -DE/DX = -0.0023 ! + ! R7 R(3,8) 1.0979 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.4232 -DE/DX = -0.002 ! + ! R9 R(4,11) 1.497 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.4022 -DE/DX = -0.0027 ! + ! R11 R(5,9) 1.0986 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0979 -DE/DX = 0.0 ! + ! R13 R(11,12) 1.3444 -DE/DX = -0.0037 ! + ! R14 R(11,13) 1.1003 -DE/DX = -0.0001 ! + ! R15 R(12,14) 1.0962 -DE/DX = -0.0001 ! + ! R16 R(12,15) 1.0963 -DE/DX = -0.0002 ! + ! R17 R(16,17) 1.3444 -DE/DX = -0.0037 ! + ! R18 R(16,18) 1.1003 -DE/DX = -0.0001 ! + ! R19 R(17,19) 1.0962 -DE/DX = -0.0001 ! + ! R20 R(17,20) 1.0963 -DE/DX = -0.0002 ! + ! A1 A(2,1,6) 117.8303 -DE/DX = -0.003 ! + ! A2 A(2,1,16) 119.2139 -DE/DX = -0.0013 ! + ! A3 A(6,1,16) 122.9558 -DE/DX = 0.0043 ! + ! A4 A(1,2,3) 121.3349 -DE/DX = 0.0019 ! + ! A5 A(1,2,7) 119.0485 -DE/DX = -0.0014 ! + ! A6 A(3,2,7) 119.6166 -DE/DX = -0.0005 ! + ! A7 A(2,3,4) 120.8348 -DE/DX = 0.0011 ! + ! A8 A(2,3,8) 119.4784 -DE/DX = -0.0018 ! + ! A9 A(4,3,8) 119.6868 -DE/DX = 0.0007 ! + ! A10 A(3,4,5) 117.8303 -DE/DX = -0.003 ! + ! A11 A(3,4,11) 122.9558 -DE/DX = 0.0043 ! + ! A12 A(5,4,11) 119.2139 -DE/DX = -0.0013 ! + ! A13 A(4,5,6) 121.3349 -DE/DX = 0.0019 ! + ! A14 A(4,5,9) 119.0485 -DE/DX = -0.0014 ! + ! A15 A(6,5,9) 119.6166 -DE/DX = -0.0005 ! + ! A16 A(1,6,5) 120.8348 -DE/DX = 0.0011 ! + ! A17 A(1,6,10) 119.6868 -DE/DX = 0.0007 ! + ! A18 A(5,6,10) 119.4784 -DE/DX = -0.0018 ! + ! A19 A(4,11,12) 126.2948 -DE/DX = 0.0068 ! + ! A20 A(4,11,13) 114.5453 -DE/DX = -0.0008 ! + ! A21 A(12,11,13) 119.1599 -DE/DX = -0.006 ! + ! A22 A(11,12,14) 121.4511 -DE/DX = -0.0022 ! + ! A23 A(11,12,15) 122.4427 -DE/DX = 0.0007 ! + ! A24 A(14,12,15) 116.1062 -DE/DX = 0.0015 ! + ! A25 A(1,16,17) 126.2948 -DE/DX = 0.0068 ! + ! A26 A(1,16,18) 114.5453 -DE/DX = -0.0008 ! + ! A27 A(17,16,18) 119.1599 -DE/DX = -0.006 ! + ! A28 A(16,17,19) 121.4511 -DE/DX = -0.0022 ! + ! A29 A(16,17,20) 122.4427 -DE/DX = 0.0007 ! + ! A30 A(19,17,20) 116.1062 -DE/DX = 0.0015 ! + ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D4 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! + ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! + ! D8 D(16,1,6,10) 0.0 -DE/DX = 0.0 ! + ! D9 D(2,1,16,17) 180.0 -DE/DX = 0.0 ! + ! D10 D(2,1,16,18) 0.0 -DE/DX = 0.0 ! + ! D11 D(6,1,16,17) 0.0 -DE/DX = 0.0 ! + ! D12 D(6,1,16,18) 180.0 -DE/DX = 0.0 ! + ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! + ! D15 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D16 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! + ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! + ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D20 D(8,3,4,11) 0.0 -DE/DX = 0.0 ! + ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D22 D(3,4,5,9) 180.0 -DE/DX = 0.0 ! + ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! + ! D24 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! + ! D25 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! + ! D26 D(3,4,11,13) 180.0 -DE/DX = 0.0 ! + ! D27 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! + ! D28 D(5,4,11,13) 0.0 -DE/DX = 0.0 ! + ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! + ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! + ! D33 D(4,11,12,14) 180.0 -DE/DX = 0.0 ! + ! D34 D(4,11,12,15) 0.0 -DE/DX = 0.0 ! + ! D35 D(13,11,12,14) 0.0 -DE/DX = 0.0 ! + ! D36 D(13,11,12,15) 180.0 -DE/DX = 0.0 ! + ! D37 D(1,16,17,19) 180.0 -DE/DX = 0.0 ! + ! D38 D(1,16,17,20) 0.0 -DE/DX = 0.0 ! + ! D39 D(18,16,17,19) 0.0 -DE/DX = 0.0 ! + ! D40 D(18,16,17,20) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 19 0.193 Angstoms. + Leave Link 103 at Sun Jun 29 23:37:47 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.255236 -1.408434 0.000000 + 2 6 0 1.327315 -0.471719 0.000000 + 3 6 0 1.078663 0.911285 0.000000 + 4 6 0 -0.255236 1.408434 0.000000 + 5 6 0 -1.327315 0.471719 0.000000 + 6 6 0 -1.078663 -0.911285 0.000000 + 7 1 0 2.362915 -0.838235 0.000000 + 8 1 0 1.917617 1.618116 0.000000 + 9 1 0 -2.362915 0.838235 0.000000 + 10 1 0 -1.917617 -1.618116 0.000000 + 11 6 0 -0.564487 2.877732 0.000000 + 12 6 0 0.357320 3.859320 0.000000 + 13 1 0 -1.639040 3.113327 0.000000 + 14 1 0 0.082478 4.920864 0.000000 + 15 1 0 1.433409 3.652185 0.000000 + 16 6 0 0.564487 -2.877732 0.000000 + 17 6 0 -0.357320 -3.859320 0.000000 + 18 1 0 1.639040 -3.113327 0.000000 + 19 1 0 -0.082478 -4.920864 0.000000 + 20 1 0 -1.433409 -3.652185 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423654 0.000000 + 3 C 2.461530 1.405178 0.000000 + 4 C 2.862749 2.457527 1.423532 0.000000 + 5 C 2.457527 2.817291 2.445802 1.423654 0.000000 + 6 C 1.423532 2.445802 2.824149 2.461530 1.405178 + 7 H 2.183447 1.098545 2.170281 3.449962 3.915836 + 8 H 3.453045 2.171604 1.097020 2.182946 3.441483 + 9 H 3.449962 3.915836 3.442353 2.183447 1.098545 + 10 H 2.182946 3.441483 3.921169 3.453045 2.171604 + 11 C 4.363848 3.846782 2.562588 1.501490 2.524045 + 12 C 5.268744 4.438332 3.035004 2.526275 3.783363 + 13 H 4.902510 4.653151 3.497843 2.195808 2.659938 + 14 H 6.331655 5.534398 4.131478 3.528627 4.667163 + 15 H 5.195956 4.125268 2.763762 2.808191 4.211527 + 16 C 1.501490 2.524045 3.823745 4.363848 3.846782 + 17 C 2.526275 3.783363 4.982040 5.268744 4.438332 + 18 H 2.195808 2.659938 4.063437 4.902510 4.653151 + 19 H 3.528627 4.667163 5.946613 6.331655 5.534398 + 20 H 2.808191 4.211527 5.209200 5.195956 4.125268 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.442353 0.000000 + 8 H 3.921169 2.496388 0.000000 + 9 H 2.170281 5.014381 4.350996 0.000000 + 10 H 1.097020 4.350996 5.018188 2.496388 0.000000 + 11 C 3.823745 4.730549 2.783428 2.719171 4.695062 + 12 C 4.982040 5.107782 2.730846 4.065296 5.931075 + 13 H 4.063437 5.624099 3.858169 2.387476 4.739637 + 14 H 5.946613 6.194159 3.778343 4.758971 6.838029 + 15 H 5.209200 4.585613 2.090907 4.725504 6.245434 + 16 C 2.562588 2.719171 4.695062 4.730549 2.783428 + 17 C 3.035004 4.065296 5.931075 5.107782 2.730846 + 18 H 3.497843 2.387476 4.739637 5.624099 3.858169 + 19 H 4.131478 4.758971 6.838029 6.194159 3.778343 + 20 H 2.763762 4.725504 6.245434 4.585613 2.090907 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.346568 0.000000 + 13 H 1.100077 2.131188 0.000000 + 14 H 2.143117 1.096546 2.496160 0.000000 + 15 H 2.142748 1.095843 3.119345 1.853257 0.000000 + 16 C 5.865147 6.740237 6.383441 7.813477 6.587476 + 17 C 6.740237 7.751653 7.089472 8.791192 7.722009 + 18 H 6.383441 7.089472 7.036834 8.183588 6.768636 + 19 H 7.813477 8.791192 8.183588 9.843110 8.706037 + 20 H 6.587476 7.722009 6.768636 8.706037 7.846812 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.346568 0.000000 + 18 H 1.100077 2.131188 0.000000 + 19 H 2.143117 1.096546 2.496160 0.000000 + 20 H 2.142748 1.095843 3.119345 1.853257 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.230614 0.731042 0.000000 + 2 6 0 -0.021530 1.408481 0.000000 + 3 6 0 -1.230614 0.692491 0.000000 + 4 6 0 -1.230614 -0.731042 0.000000 + 5 6 0 0.021530 -1.408481 0.000000 + 6 6 0 1.230614 -0.692491 0.000000 + 7 1 0 -0.039762 2.506875 0.000000 + 8 1 0 -2.185933 1.231767 0.000000 + 9 1 0 0.039762 -2.506875 0.000000 + 10 1 0 2.185933 -1.231767 0.000000 + 11 6 0 -2.499395 -1.533954 0.000000 + 12 6 0 -3.741106 -1.012995 0.000000 + 13 1 0 -2.344882 -2.623125 0.000000 + 14 1 0 -4.639824 -1.641261 0.000000 + 15 1 0 -3.922822 0.067677 0.000000 + 16 6 0 2.499395 1.533954 0.000000 + 17 6 0 3.741106 1.012995 0.000000 + 18 1 0 2.344882 2.623125 0.000000 + 19 1 0 4.639824 1.641261 0.000000 + 20 1 0 3.922822 -0.067677 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5650015 0.6913220 0.6003980 + Leave Link 202 at Sun Jun 29 23:37:47 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l601.exe) + Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01915 -10.01910 -10.00822 -10.00822 -10.00638 + Alpha occ. eigenvalues -- -10.00637 -10.00573 -10.00560 -9.99215 -9.99215 + Alpha occ. eigenvalues -- -0.80812 -0.75338 -0.71671 -0.69919 -0.66505 + Alpha occ. eigenvalues -- -0.58820 -0.55844 -0.53273 -0.50944 -0.45709 + Alpha occ. eigenvalues -- -0.43843 -0.41115 -0.39693 -0.39587 -0.37400 + Alpha occ. eigenvalues -- -0.35101 -0.34785 -0.32321 -0.31045 -0.29233 + Alpha occ. eigenvalues -- -0.28716 -0.26260 -0.21160 -0.19438 -0.15204 + Alpha virt. eigenvalues -- 0.03822 0.08969 0.10998 0.18092 0.27119 + Alpha virt. eigenvalues -- 0.33332 0.33872 0.37827 0.37971 0.40992 + Alpha virt. eigenvalues -- 0.41040 0.42560 0.43800 0.45599 0.48146 + Alpha virt. eigenvalues -- 0.52269 0.54787 0.57691 0.59684 0.61874 + Alpha virt. eigenvalues -- 0.64182 0.67521 0.71710 0.77735 0.79132 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.782108 0.488691 -0.027143 -0.010019 -0.027128 0.488160 + 2 C 0.488691 4.815327 0.507491 -0.027128 -0.010569 -0.029866 + 3 C -0.027143 0.507491 4.812621 0.488160 -0.029866 -0.010268 + 4 C -0.010019 -0.027128 0.488160 4.782108 0.488691 -0.027143 + 5 C -0.027128 -0.010569 -0.029866 0.488691 4.815327 0.507491 + 6 C 0.488160 -0.029866 -0.010268 -0.027143 0.507491 4.812621 + 7 H -0.024997 0.387807 -0.025088 0.001323 0.000035 0.001306 + 8 H 0.001313 -0.024807 0.388038 -0.024687 0.001318 0.000031 + 9 H 0.001323 0.000035 0.001306 -0.024997 0.387807 -0.025088 + 10 H -0.024687 0.001318 0.000031 0.001313 -0.024807 0.388038 + 11 C 0.000017 0.000747 -0.024303 0.409899 -0.028482 0.000812 + 12 C 0.000000 0.000020 -0.004708 -0.024746 0.000676 -0.000007 + 13 H -0.000001 -0.000017 0.001072 -0.026074 -0.003805 0.000019 + 14 H 0.000000 0.000000 0.000027 0.001322 -0.000015 0.000000 + 15 H 0.000000 -0.000012 -0.000972 -0.003889 0.000017 0.000000 + 16 C 0.409899 -0.028482 0.000812 0.000017 0.000747 -0.024303 + 17 C -0.024746 0.000676 -0.000007 0.000000 0.000020 -0.004708 + 18 H -0.026074 -0.003805 0.000019 -0.000001 -0.000017 0.001072 + 19 H 0.001322 -0.000015 0.000000 0.000000 0.000000 0.000027 + 20 H -0.003889 0.000017 0.000000 0.000000 -0.000012 -0.000972 + 7 8 9 10 11 12 + 1 C -0.024997 0.001313 0.001323 -0.024687 0.000017 0.000000 + 2 C 0.387807 -0.024807 0.000035 0.001318 0.000747 0.000020 + 3 C -0.025088 0.388038 0.001306 0.000031 -0.024303 -0.004708 + 4 C 0.001323 -0.024687 -0.024997 0.001313 0.409899 -0.024746 + 5 C 0.000035 0.001318 0.387807 -0.024807 -0.028482 0.000676 + 6 C 0.001306 0.000031 -0.025088 0.388038 0.000812 -0.000007 + 7 H 0.588320 -0.003659 0.000002 -0.000033 -0.000014 0.000000 + 8 H -0.003659 0.586820 -0.000033 0.000002 -0.003161 -0.000998 + 9 H 0.000002 -0.000033 0.588320 -0.003659 -0.003801 0.000029 + 10 H -0.000033 0.000002 -0.003659 0.586820 -0.000015 0.000000 + 11 C -0.000014 -0.003161 -0.003801 -0.000015 4.799218 0.586290 + 12 C 0.000000 -0.000998 0.000029 0.000000 0.586290 4.850424 + 13 H 0.000000 0.000020 0.001022 -0.000001 0.386215 -0.026137 + 14 H 0.000000 -0.000018 -0.000002 0.000000 -0.023270 0.387597 + 15 H 0.000003 0.000666 0.000001 0.000000 -0.023824 0.386157 + 16 C -0.003801 -0.000015 -0.000014 -0.003161 0.000000 0.000000 + 17 C 0.000029 0.000000 0.000000 -0.000998 0.000000 0.000000 + 18 H 0.001022 -0.000001 0.000000 0.000020 0.000000 0.000000 + 19 H -0.000002 0.000000 0.000000 -0.000018 0.000000 0.000000 + 20 H 0.000001 0.000000 0.000003 0.000666 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 0.000000 0.409899 -0.024746 -0.026074 + 2 C -0.000017 0.000000 -0.000012 -0.028482 0.000676 -0.003805 + 3 C 0.001072 0.000027 -0.000972 0.000812 -0.000007 0.000019 + 4 C -0.026074 0.001322 -0.003889 0.000017 0.000000 -0.000001 + 5 C -0.003805 -0.000015 0.000017 0.000747 0.000020 -0.000017 + 6 C 0.000019 0.000000 0.000000 -0.024303 -0.004708 0.001072 + 7 H 0.000000 0.000000 0.000003 -0.003801 0.000029 0.001022 + 8 H 0.000020 -0.000018 0.000666 -0.000015 0.000000 -0.000001 + 9 H 0.001022 -0.000002 0.000001 -0.000014 0.000000 0.000000 + 10 H -0.000001 0.000000 0.000000 -0.003161 -0.000998 0.000020 + 11 C 0.386215 -0.023270 -0.023824 0.000000 0.000000 0.000000 + 12 C -0.026137 0.387597 0.386157 0.000000 0.000000 0.000000 + 13 H 0.592491 -0.004460 0.001968 0.000000 0.000000 0.000000 + 14 H -0.004460 0.584079 -0.024155 0.000000 0.000000 0.000000 + 15 H 0.001968 -0.024155 0.587818 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 4.799218 0.586290 0.386215 + 17 C 0.000000 0.000000 0.000000 0.586290 4.850424 -0.026137 + 18 H 0.000000 0.000000 0.000000 0.386215 -0.026137 0.592491 + 19 H 0.000000 0.000000 0.000000 -0.023270 0.387597 -0.004460 + 20 H 0.000000 0.000000 0.000000 -0.023824 0.386157 0.001968 + 19 20 + 1 C 0.001322 -0.003889 + 2 C -0.000015 0.000017 + 3 C 0.000000 0.000000 + 4 C 0.000000 0.000000 + 5 C 0.000000 -0.000012 + 6 C 0.000027 -0.000972 + 7 H -0.000002 0.000001 + 8 H 0.000000 0.000000 + 9 H 0.000000 0.000003 + 10 H -0.000018 0.000666 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 H 0.000000 0.000000 + 15 H 0.000000 0.000000 + 16 C -0.023270 -0.023824 + 17 C 0.387597 0.386157 + 18 H -0.004460 0.001968 + 19 H 0.584079 -0.024155 + 20 H -0.024155 0.587818 + Mulliken atomic charges: + 1 + 1 C -0.004148 + 2 C -0.077428 + 3 C -0.077221 + 4 C -0.004148 + 5 C -0.077428 + 6 C -0.077221 + 7 H 0.077746 + 8 H 0.079172 + 9 H 0.077746 + 10 H 0.079172 + 11 C -0.076327 + 12 C -0.154599 + 13 H 0.077686 + 14 H 0.078896 + 15 H 0.076223 + 16 C -0.076327 + 17 C -0.154599 + 18 H 0.077686 + 19 H 0.078896 + 20 H 0.076223 + Sum of Mulliken charges= 0.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004148 + 2 C 0.000318 + 3 C 0.001950 + 4 C -0.004148 + 5 C 0.000318 + 6 C 0.001950 + 7 H 0.000000 + 8 H 0.000000 + 9 H 0.000000 + 10 H 0.000000 + 11 C 0.001360 + 12 C 0.000520 + 13 H 0.000000 + 14 H 0.000000 + 15 H 0.000000 + 16 C 0.001360 + 17 C 0.000520 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of Mulliken charges= 0.00000 + Electronic spatial extent (au): = 1850.4085 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.6763 YY= -50.2827 ZZ= -58.6362 + XY= -0.2444 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.5221 YY= 2.9157 ZZ= -5.4378 + XY= -0.2444 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1666.9788 YYYY= -515.2946 ZZZZ= -47.6238 XXXY= -243.0427 + XXXZ= 0.0000 YYYX= -247.3703 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -364.2629 XXZZ= -328.9488 YYZZ= -108.2197 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -95.2275 + N-N= 4.461454804880D+02 E-N=-1.776921360451D+03 KE= 3.758214363655D+02 + Symmetry AG KE= 1.813914431805D+02 + Symmetry BG KE= 7.825285489840D+00 + Symmetry AU KE= 4.699981380881D+00 + Symmetry BU KE= 1.819047263142D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:37:47 2025, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l9999.exe) + + + IF I AM NOT FOR MYSELF, WHO WILL BE? + BUT IF I AM ONLY FOR MYSELF, WHAT AM I? + THOUGH A SEEKER SINCE MY BIRTH, + HERE IS ALL I'VE LEARNED ON EARTH, + THIS IS THE GIST OF WHAT I KNOW: + GIVE ADVICE AND BUY A FOE. + + PRESSED FOR RULES AND VERITIES, + ALL I RECOLLECT ARE THESE: + FEED A COLD TO STARVE A FEVER, + ARGUE WITH NO TRUE-BELIEVER. + THINK-TOO-LONG IS NEVER-ACT, + SCRATCH A MYTH AND FIND A FACT. + + STITCH IN TIME SAVES TWENTY STITCHES, + GIVE THE RICH TO PLEASE THEM, RICHES. + GIVE TO LOVE YOU HEARTH AND HALL, + BUT DO NOT GIVE ADVICE AT ALL. + + -- HILLEL + Error termination request processed by link 9999. + Error termination via Lnk1e in /home/eric/data/opt/apps/gaussian/g03E.01/g03/l9999.exe at Sun Jun 29 23:37:47 2025. + Job cpu time: 0 days 0 hours 0 minutes 18.8 seconds. + File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 diff --git a/FChk/Gaussian03/dvb_gopt_unconverged.fchk b/FChk/Gaussian03/dvb_gopt_unconverged.fchk deleted file mode 100644 index ef52ec3..0000000 --- a/FChk/Gaussian03/dvb_gopt_unconverged.fchk +++ /dev/null @@ -1,1196 +0,0 @@ -dvb not allowed to optimize fully -FOpt RB3LYP STO-3G -Number of atoms I 20 -Charge I 0 -Multiplicity I 1 -Number of electrons I 70 -Number of alpha electrons I 35 -Number of beta electrons I 35 -Number of basis functions I 60 -Number of independant functions I 60 -Number of point charges in /Mol/ I 0 -Number of translation vectors I 0 -Info1-9 I N= 9 - 82 82 0 0 0 100 - 2 18 -501 -Num ILSW I 100 -ILSW I N= 100 - 0 0 0 0 2 0 - 0 0 0 0 402 200000 - 0 0 -1 0 0 0 - 0 800000 0 0 1 0 - 1 0 0 0 1000000 0 - 0 0 100000 0 -1 0 - 0 0 0 0 0 0 - 0 0 0 1 0 0 - 0 0 1 720000 810000 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 -Number of contracted shells I 30 -Highest angular momentum I 1 -Largest degree of contraction I 3 -Number of primitive shells I 90 -Pure/Cartesian d shells I 0 -Pure/Cartesian f shells I 0 -Virial Ratio R 2.016812743467376E+00 -SCF Energy R -3.823039128125449E+02 -Total Energy R -3.823039128125449E+02 -RMS Force R 5.341121540999968E-03 -RMS Density R 8.086466519694927E-09 -Atomic numbers I N= 20 - 6 6 6 6 6 1 - 1 1 6 6 1 1 - 1 6 1 6 1 1 - 6 1 -Nuclear charges R N= 20 - 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 - 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 - 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 - 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 -Current cartesian coordinates R N= 60 - -4.44241025E-01 2.62480593E+00 2.46519033E-31 2.05025281E+00 1.67388527E+00 - 4.93038066E-31 2.49451269E+00 -9.35270714E-01 9.86076132E-32 4.44241025E-01 - -2.62480593E+00 2.95822839E-31 -2.05025281E+00 -1.67388527E+00 2.46519033E-31 - 3.64444794E+00 2.99582215E+00 0.00000000E+00 4.43979729E+00 -1.65334931E+00 - -1.97215226E-31 -3.64444794E+00 -2.99582215E+00 1.97215226E-31 9.23819808E-01 - -5.40877276E+00 -6.90253292E-31 -9.23819808E-01 -7.15409385E+00 -7.39557099E-31 - -2.90207583E+00 -6.52211257E+00 -9.36772325E-31 2.92520797E+00 -5.96581006E+00 - -3.94430453E-31 -5.38634183E-01 -9.16752023E+00 -2.56379794E-30 -9.23819808E-01 - 5.40877276E+00 -9.86076132E-32 -2.92520797E+00 5.96581006E+00 3.94430453E-31 - 9.23819808E-01 7.15409385E+00 4.93038066E-32 2.90207583E+00 6.52211257E+00 - -4.19082356E-31 5.38634183E-01 9.16752023E+00 -4.93038066E-31 -2.49451269E+00 - 9.35270714E-01 -1.97215226E-31 -4.43979729E+00 1.65334931E+00 0.00000000E+00 -Int Atom Types I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Force Field I 0 -MM charges R N= 20 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Integer atomic weights I N= 20 - 12 12 12 12 12 1 - 1 1 12 12 1 1 - 1 12 1 12 1 1 - 12 1 -Real atomic weights R N= 20 - 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 - 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 - 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 - 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 -Atom residue info I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Atom fragment info I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Atom residue num I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Nuclear spins I N= 20 - 0 0 0 0 0 1 - 1 1 0 0 1 1 - 1 0 1 0 1 1 - 0 1 -Nuclear ZEff R N= 20 - -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 - -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 - -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 - -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -Nuclear QMom R N= 20 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Nuclear GFac R N= 20 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 - 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 - 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 -MicOpt I N= 20 - -1 -1 -1 -1 -1 -1 - -1 -1 -1 -1 -1 -1 - -1 -1 -1 -1 -1 -1 - -1 -1 -Constraint Structure R N= 60 - -4.61852305E-01 2.57175188E+00 6.16297582E-33 2.00333992E+00 1.65634083E+00 - -6.16297582E-33 2.45418933E+00 -9.29862848E-01 -2.46519033E-32 4.61852305E-01 - -2.57175188E+00 -6.16297582E-33 -2.00333992E+00 -1.65634083E+00 -4.93038066E-32 - 3.59463390E+00 2.97882104E+00 -4.93038066E-32 4.39972104E+00 -1.64010810E+00 - -2.46519033E-32 -3.59463390E+00 -2.97882104E+00 1.23259516E-32 9.26183825E-01 - -5.34094201E+00 1.23259516E-32 -9.26183476E-01 -7.07559227E+00 3.69778549E-32 - -2.91713100E+00 -6.45506713E+00 1.54074396E-31 2.92132641E+00 -5.91282406E+00 - 1.23259516E-31 -5.48034554E-01 -9.06192446E+00 -3.69778549E-32 -9.26183825E-01 - 5.34094201E+00 0.00000000E+00 -2.92132641E+00 5.91282406E+00 -9.86076132E-32 - 9.26183476E-01 7.07559227E+00 7.39557099E-32 2.91713100E+00 6.45506713E+00 - -3.69778549E-32 5.48034554E-01 9.06192446E+00 7.39557099E-32 -2.45418933E+00 - 9.29862848E-01 -2.46519033E-32 -4.39972104E+00 1.64010810E+00 0.00000000E+00 -ONIOM Charges I N= 16 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 -ONIOM Multiplicities I N= 16 - 1 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 -Atom Layers I N= 20 - 1 1 1 1 1 1 - 1 1 1 1 1 1 - 1 1 1 1 1 1 - 1 1 -Atom Modifiers I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Int Atom Modified Types I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Link Atoms I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Atom Modified MM Charges R N= 20 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Link Distances R N= 80 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -MxBond I 3 -NBond I N= 20 - 3 3 3 3 3 1 - 1 1 3 3 1 1 - 1 3 1 3 1 1 - 3 1 -IBond I N= 60 - 2 14 19 1 3 6 - 2 4 7 3 5 9 - 4 8 19 2 0 0 - 3 0 0 5 0 0 - 4 10 12 9 11 13 - 10 0 0 9 0 0 - 10 0 0 1 15 16 - 14 0 0 14 17 18 - 16 0 0 16 0 0 - 1 5 20 19 0 0 -RBond R N= 60 - 1.50000000E+00 1.00000000E+00 2.00000000E+00 1.50000000E+00 1.50000000E+00 - 1.00000000E+00 1.50000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 - 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 - 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 - 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 - 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 - 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 - 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 - 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 - 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 - 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 - 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 -Shell types I N= 30 - 0 -1 0 -1 0 -1 - 0 -1 0 -1 0 0 - 0 0 -1 0 -1 0 - 0 0 0 -1 0 0 - -1 0 0 0 -1 0 -Number of primitives per shell I N= 30 - 3 3 3 3 3 3 - 3 3 3 3 3 3 - 3 3 3 3 3 3 - 3 3 3 3 3 3 - 3 3 3 3 3 3 -Shell to atom map I N= 30 - 1 1 2 2 3 3 - 4 4 5 5 6 7 - 8 9 9 10 10 11 - 12 13 14 14 15 16 - 16 17 18 19 19 20 -Primitive exponents R N= 90 - 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 - 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 - 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 - 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 - 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 - 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 - 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 - 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 - 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 - 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 - 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 - 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 - 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 - 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 - 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 - 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 - 1.68855404E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 - 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 -Contraction coefficients R N= 90 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 - 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 - 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 - -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 - 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 - 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 - 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 - 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 - 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 - 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 - 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 - 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 - 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 - 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -P(S=P) Contraction coefficients R N= 90 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 - 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 - 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 - 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 - 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 - 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Coordinates of each shell R N= 90 - -4.44241025E-01 2.62480593E+00 2.46519033E-31 -4.44241025E-01 2.62480593E+00 - 2.46519033E-31 2.05025281E+00 1.67388527E+00 4.93038066E-31 2.05025281E+00 - 1.67388527E+00 4.93038066E-31 2.49451269E+00 -9.35270714E-01 9.86076132E-32 - 2.49451269E+00 -9.35270714E-01 9.86076132E-32 4.44241025E-01 -2.62480593E+00 - 2.95822839E-31 4.44241025E-01 -2.62480593E+00 2.95822839E-31 -2.05025281E+00 - -1.67388527E+00 2.46519033E-31 -2.05025281E+00 -1.67388527E+00 2.46519033E-31 - 3.64444794E+00 2.99582215E+00 0.00000000E+00 4.43979729E+00 -1.65334931E+00 - -1.97215226E-31 -3.64444794E+00 -2.99582215E+00 1.97215226E-31 9.23819808E-01 - -5.40877276E+00 -6.90253292E-31 9.23819808E-01 -5.40877276E+00 -6.90253292E-31 - -9.23819808E-01 -7.15409385E+00 -7.39557099E-31 -9.23819808E-01 -7.15409385E+00 - -7.39557099E-31 -2.90207583E+00 -6.52211257E+00 -9.36772325E-31 2.92520797E+00 - -5.96581006E+00 -3.94430453E-31 -5.38634183E-01 -9.16752023E+00 -2.56379794E-30 - -9.23819808E-01 5.40877276E+00 -9.86076132E-32 -9.23819808E-01 5.40877276E+00 - -9.86076132E-32 -2.92520797E+00 5.96581006E+00 3.94430453E-31 9.23819808E-01 - 7.15409385E+00 4.93038066E-32 9.23819808E-01 7.15409385E+00 4.93038066E-32 - 2.90207583E+00 6.52211257E+00 -4.19082356E-31 5.38634183E-01 9.16752023E+00 - -4.93038066E-31 -2.49451269E+00 9.35270714E-01 -1.97215226E-31 -2.49451269E+00 - 9.35270714E-01 -1.97215226E-31 -4.43979729E+00 1.65334931E+00 0.00000000E+00 -Alpha Orbital Energies R N= 60 - -1.00189404E+01 -1.00188811E+01 -1.00069957E+01 -1.00069627E+01 -1.00061052E+01 - -1.00061041E+01 -1.00056707E+01 -1.00055651E+01 -9.99032107E+00 -9.99032099E+00 - -8.14627394E-01 -7.57461219E-01 -7.18208288E-01 -7.03046867E-01 -6.65652123E-01 - -5.89945910E-01 -5.61341643E-01 -5.32438091E-01 -5.10312379E-01 -4.60287107E-01 - -4.42006067E-01 -4.13055696E-01 -3.98895224E-01 -3.96257035E-01 -3.75795420E-01 - -3.50903513E-01 -3.48009326E-01 -3.28297482E-01 -3.11244855E-01 -2.94129530E-01 - -2.88034394E-01 -2.64960386E-01 -2.11363560E-01 -1.96526266E-01 -1.52932369E-01 - 4.05641340E-02 8.94711323E-02 1.11201605E-01 1.83894519E-01 2.76905952E-01 - 3.38284248E-01 3.38851113E-01 3.78906360E-01 3.84963036E-01 4.08650446E-01 - 4.10334430E-01 4.26061294E-01 4.47625235E-01 4.72450918E-01 4.93052489E-01 - 5.29898789E-01 5.60684986E-01 5.85578915E-01 6.04067957E-01 6.26266698E-01 - 6.59162079E-01 6.75106153E-01 7.26179527E-01 7.90935059E-01 8.07441950E-01 -Alpha MO coefficients R N= 3600 - 6.99290387E-01 3.19180722E-02 4.76287819E-05 -9.37941794E-04 0.00000000E+00 - -1.87517077E-02 -7.85981148E-03 4.18934189E-03 -1.26369074E-03 0.00000000E+00 - 2.01017010E-02 8.01012907E-03 -3.62401306E-03 -2.57161766E-03 0.00000000E+00 - -6.99290387E-01 -3.19180722E-02 4.76287819E-05 -9.37941794E-04 0.00000000E+00 - 1.87517077E-02 7.85981148E-03 4.18934189E-03 -1.26369074E-03 0.00000000E+00 - 3.59143141E-04 -3.53574522E-04 -3.59143141E-04 2.57838169E-02 6.71375578E-03 - -7.79806509E-04 4.02167369E-03 0.00000000E+00 -3.11325954E-05 -4.77918330E-04 - -3.40039510E-05 -2.65510770E-04 0.00000000E+00 1.61850782E-04 -3.18756014E-04 - 3.40047256E-05 -2.57838169E-02 -6.71375578E-03 -7.79806509E-04 4.02167369E-03 - 0.00000000E+00 3.18756014E-04 3.11325954E-05 4.77918330E-04 -3.40039510E-05 - -2.65510770E-04 0.00000000E+00 -1.61850782E-04 -3.40047256E-05 -2.01017010E-02 - -8.01012907E-03 -3.62401306E-03 -2.57161766E-03 0.00000000E+00 3.53574522E-04 - 6.99265711E-01 3.16993112E-02 3.27477288E-06 -6.05879051E-04 0.00000000E+00 - -1.97186626E-02 -6.99627636E-03 4.17772421E-03 -1.69527904E-03 0.00000000E+00 - -2.08348519E-02 -7.15756825E-03 3.42787986E-03 2.95187993E-03 0.00000000E+00 - 6.99265711E-01 3.16993112E-02 -3.27477288E-06 6.05879051E-04 0.00000000E+00 - -1.97186626E-02 -6.99627636E-03 -4.17772421E-03 1.69527904E-03 0.00000000E+00 - 2.25363627E-04 2.32022315E-04 2.25363627E-04 -2.62126646E-02 -6.80018434E-03 - 7.89257106E-04 -4.07095016E-03 0.00000000E+00 4.17195694E-05 4.80798154E-04 - 3.67243638E-05 2.73384837E-04 0.00000000E+00 -1.48047793E-04 3.30541878E-04 - -3.28290189E-05 -2.62126646E-02 -6.80018434E-03 -7.89257106E-04 4.07095016E-03 - 0.00000000E+00 3.30541878E-04 4.17195694E-05 4.80798154E-04 -3.67243638E-05 - -2.73384837E-04 0.00000000E+00 -1.48047793E-04 -3.28290189E-05 -2.08348519E-02 - -7.15756825E-03 -3.42787986E-03 -2.95187993E-03 0.00000000E+00 2.32022315E-04 - -2.46419799E-02 7.09141324E-03 -2.20854488E-03 -3.33894660E-03 0.00000000E+00 - -1.71212441E-01 -1.41246979E-02 -4.90725037E-04 4.51984775E-03 0.00000000E+00 - 6.78321237E-01 3.18614421E-02 -1.22640650E-03 1.61300572E-03 0.00000000E+00 - 2.46419799E-02 -7.09141324E-03 -2.20854488E-03 -3.33894660E-03 0.00000000E+00 - 1.71212441E-01 1.41246979E-02 -4.90725037E-04 4.51984775E-03 0.00000000E+00 - 1.73211228E-03 -6.15882338E-03 -1.73211228E-03 -1.72335569E-02 -6.29450017E-04 - -6.25893908E-06 -1.48140413E-05 0.00000000E+00 -3.02048518E-04 7.92957901E-05 - 8.22511012E-05 1.09955047E-05 0.00000000E+00 7.56743015E-05 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-3.00150915E-01 -2.02177610E-02 1.38481388E-01 - -7.97440387E-02 2.88049594E-01 0.00000000E+00 1.62227571E-03 -3.63711715E-03 - 1.62094682E-01 -8.52499137E-02 0.00000000E+00 1.54334512E-01 6.06053435E-02 - -7.22351269E-02 2.02177610E-02 -1.38481388E-01 -7.97440387E-02 2.88049594E-01 - 0.00000000E+00 -6.06053435E-02 -1.62227571E-03 3.63711715E-03 1.62094682E-01 - -8.52499137E-02 0.00000000E+00 -1.54334512E-01 7.22351269E-02 -5.90750114E-02 - 4.35068695E-01 5.99069771E-01 -2.26555791E-01 0.00000000E+00 2.63976279E-01 -Cartesian Gradient R N= 60 - -3.29606003E-03 -1.65216498E-02 4.92373620E-30 -4.81562255E-03 5.83387860E-03 - 6.36269476E-30 -6.39996140E-03 -1.10661492E-02 -4.88483241E-30 3.29606003E-03 - 1.65216498E-02 1.00914877E-29 4.81562255E-03 -5.83387860E-03 4.65728379E-30 - -1.07648476E-03 1.76595453E-03 -2.70000934E-30 -2.01442153E-04 1.32300238E-03 - -1.31658978E-30 1.07648476E-03 -1.76595453E-03 -3.53263700E-31 2.05381848E-03 - 3.88959461E-03 -4.09151780E-30 -6.73826731E-04 -1.29036356E-02 4.98546225E-30 - -1.47471560E-03 8.74508122E-03 -1.43289188E-30 -4.43314482E-05 1.40855686E-03 - 8.92548159E-31 -3.83528865E-04 8.84292405E-03 -6.22229446E-30 -2.05381848E-03 - -3.88959461E-03 -6.84128835E-30 4.43314482E-05 -1.40855686E-03 1.75124810E-30 - 6.73826731E-04 1.29036356E-02 2.53279047E-30 1.47471560E-03 -8.74508122E-03 - -2.09098214E-30 3.83528865E-04 -8.84292405E-03 -2.31150112E-30 6.39996140E-03 - 1.10661492E-02 -4.49800939E-30 2.01442153E-04 -1.32300238E-03 5.47541883E-31 -Dipole Moment R N= 3 - -4.73059749E-15 9.02042737E-15 -1.21099561E-29 -Optimization MaxStp I 120 -Optimization Job offset I 0 -Optimization Num results per geometry I 2 -Optimization Num geometry variables I 60 -Opt point 1 Results for each geome R N= 10 - 0.00000000E+00 0.00000000E+00 -3.82295415E+02 0.00000000E+00 -3.82297746E+02 - 0.00000000E+00 -3.82298979E+02 0.00000000E+00 -3.82303913E+02 0.00000000E+00 -Opt point 1 Geometries R N= 300 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - -4.58222483E-01 2.57614926E+00 9.86076132E-32 2.00724364E+00 1.65535227E+00 - -4.93038066E-32 2.45411819E+00 -9.32834020E-01 0.00000000E+00 4.58222483E-01 - -2.57614926E+00 9.86076132E-32 -2.00724364E+00 -1.65535227E+00 1.47911420E-31 - 3.60124548E+00 2.97453189E+00 1.97215226E-31 4.39893856E+00 -1.64537441E+00 - -1.97215226E-31 -3.60124548E+00 -2.97453189E+00 2.95822839E-31 9.23738374E-01 - -5.34697760E+00 -9.86076132E-32 -9.23738374E-01 -7.08712518E+00 -1.97215226E-31 - -2.91668537E+00 -6.47554290E+00 -1.72563323E-31 2.91976656E+00 -5.91614428E+00 - 1.97215226E-31 -5.38432877E-01 -9.07391433E+00 -9.86076132E-32 -9.23738374E-01 - 5.34697760E+00 -9.86076132E-32 -2.91976656E+00 5.91614428E+00 0.00000000E+00 - 9.23738374E-01 7.08712518E+00 -9.86076132E-32 2.91668537E+00 6.47554290E+00 - -2.46519033E-31 5.38432877E-01 9.07391433E+00 -1.97215226E-31 -2.45411819E+00 - 9.32834020E-01 0.00000000E+00 -4.39893856E+00 1.64537441E+00 3.94430453E-31 - -4.64973121E-01 2.58436297E+00 1.47911420E-31 2.01573102E+00 1.67041842E+00 - 3.45126646E-31 2.47576098E+00 -9.22525890E-01 9.86076132E-32 4.64973121E-01 - -2.58436297E+00 9.86076132E-32 -2.01573102E+00 -1.67041842E+00 2.95822839E-31 - 3.59965736E+00 3.00236736E+00 4.93038066E-31 4.42392525E+00 -1.62719581E+00 - 0.00000000E+00 -3.59965736E+00 -3.00236736E+00 5.91645679E-31 9.32168756E-01 - -5.35816104E+00 -4.93038066E-31 -9.32168756E-01 -7.08178381E+00 -6.40949485E-31 - -2.90977440E+00 -6.42690608E+00 -6.16297582E-31 2.92724528E+00 -5.93216478E+00 - -5.91645679E-31 -5.73314054E-01 -9.08036986E+00 -9.86076132E-31 -9.32168756E-01 - 5.35816104E+00 0.00000000E+00 -2.92724528E+00 5.93216478E+00 1.97215226E-31 - 9.32168756E-01 7.08178381E+00 -2.46519033E-31 2.90977440E+00 6.42690608E+00 - -4.68386162E-31 5.73314054E-01 9.08036986E+00 -3.94430453E-31 -2.47576098E+00 - 9.22525890E-01 2.95822839E-31 -4.42392525E+00 1.62719581E+00 3.94430453E-31 - 3.37804285E-03 2.63889592E+00 3.69778549E-31 2.30049010E+00 1.29661536E+00 - 3.94430453E-31 2.30049010E+00 -1.34665261E+00 2.95822839E-31 -3.37804285E-03 - -2.63889592E+00 -2.71170936E-31 -2.30049010E+00 -1.29661536E+00 4.19082356E-31 - 4.08851690E+00 2.33991006E+00 7.88860905E-31 4.09543149E+00 -2.38237663E+00 - 6.90253292E-31 -4.08851690E+00 -2.33991006E+00 -9.86076132E-32 -4.46862950E-02 - -5.45599500E+00 -1.97215226E-31 -2.20926681E+00 -6.78595050E+00 5.42341872E-31 - -4.00169721E+00 -5.72840976E+00 -1.30038790E-30 1.81086065E+00 -6.38830622E+00 - 9.86076132E-32 -2.25841435E+00 -8.82543522E+00 -8.87468518E-31 4.46862950E-02 - 5.45599500E+00 0.00000000E+00 -1.81086065E+00 6.38830622E+00 -3.94430453E-31 - 2.20926681E+00 6.78595050E+00 7.39557099E-32 4.00169721E+00 5.72840976E+00 - -1.17096541E-30 2.25841435E+00 8.82543522E+00 -9.86076132E-32 -2.30049010E+00 - 1.34665261E+00 3.45126646E-31 -4.09543149E+00 2.38237663E+00 3.94430453E-31 - -4.44241025E-01 2.62480593E+00 2.46519033E-31 2.05025281E+00 1.67388527E+00 - 4.93038066E-31 2.49451269E+00 -9.35270714E-01 9.86076132E-32 4.44241025E-01 - -2.62480593E+00 2.95822839E-31 -2.05025281E+00 -1.67388527E+00 2.46519033E-31 - 3.64444794E+00 2.99582215E+00 0.00000000E+00 4.43979729E+00 -1.65334931E+00 - -1.97215226E-31 -3.64444794E+00 -2.99582215E+00 1.97215226E-31 9.23819808E-01 - -5.40877276E+00 -6.90253292E-31 -9.23819808E-01 -7.15409385E+00 -7.39557099E-31 - -2.90207583E+00 -6.52211257E+00 -9.36772325E-31 2.92520797E+00 -5.96581006E+00 - -3.94430453E-31 -5.38634183E-01 -9.16752023E+00 -2.56379794E-30 -9.23819808E-01 - 5.40877276E+00 -9.86076132E-32 -2.92520797E+00 5.96581006E+00 3.94430453E-31 - 9.23819808E-01 7.15409385E+00 4.93038066E-32 2.90207583E+00 6.52211257E+00 - -4.19082356E-31 5.38634183E-01 9.16752023E+00 -4.93038066E-31 -2.49451269E+00 - 9.35270714E-01 -1.97215226E-31 -4.43979729E+00 1.65334931E+00 0.00000000E+00 -Opt point 1 Gradient at each geome R N= 300 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - -1.74552154E-02 -4.55687623E-02 5.66678405E-30 -2.37395867E-02 1.66432765E-03 - -2.67550188E-30 -3.95710406E-02 -2.50272374E-02 -1.25878781E-30 1.74552154E-02 - 4.55687623E-02 9.31379721E-31 2.37395867E-02 -1.66432765E-03 1.13706904E-30 - -9.50002931E-04 1.30316621E-03 9.43320487E-31 -1.01644780E-03 1.11053518E-03 - -8.83424065E-31 9.50002931E-04 -1.30316621E-03 5.54041897E-31 9.32314724E-04 - 1.00567429E-02 -2.53163491E-31 5.88214654E-03 -2.21939107E-02 -1.58157367E-30 - -5.38583066E-03 8.52456089E-03 -2.00296714E-32 -7.81293335E-04 1.52972380E-03 - 1.02300584E-30 -2.89428434E-03 2.09988995E-02 2.55378311E-31 -9.32314725E-04 - -1.00567429E-02 -1.73352954E-30 7.81293335E-04 -1.52972380E-03 3.04296931E-31 - -5.88214654E-03 2.21939107E-02 3.00445071E-31 5.38583066E-03 -8.52456089E-03 - -6.64445831E-31 2.89428434E-03 -2.09988995E-02 -5.14223295E-31 3.95710406E-02 - 2.50272374E-02 -3.06608047E-30 1.01644780E-03 -1.11053518E-03 1.53174023E-30 - -1.20487302E-02 -3.58894241E-02 -5.28494436E-30 -1.70026893E-02 4.54651395E-03 - 3.13079172E-30 -2.72027150E-02 -2.06964360E-02 -3.03526559E-31 1.20487302E-02 - 3.58894241E-02 2.46523848E-30 1.70026893E-02 -4.54651395E-03 -1.18560247E-30 - -1.08638711E-03 2.11607310E-03 3.04393228E-31 -7.50182343E-04 1.48137169E-03 - -3.42815530E-31 1.08638711E-03 -2.11607310E-03 1.51281797E-30 1.33183688E-03 - 8.63974885E-03 9.42598263E-31 3.43636170E-03 -1.98501533E-02 -5.61601172E-31 - -4.46111011E-03 1.02000340E-02 -2.20326386E-31 -4.96983304E-04 1.62308241E-03 - -4.08586038E-31 -1.83246423E-03 1.77437049E-02 -1.18406173E-30 -1.33183688E-03 - -8.63974885E-03 2.64406107E-30 4.96983304E-04 -1.62308241E-03 7.26749665E-31 - -3.43636170E-03 1.98501533E-02 -1.06812075E-30 4.46111011E-03 -1.02000340E-02 - -1.16018020E-30 1.83246423E-03 -1.77437049E-02 -8.82075915E-31 2.72027150E-02 - 2.06964360E-02 3.58993342E-31 7.50182343E-04 -1.48137169E-03 5.15138112E-31 - -9.42194950E-03 -2.19072403E-02 2.89804308E-30 -6.24349001E-03 1.00568721E-02 - -1.19542472E-30 -1.35020111E-02 -1.30886808E-02 8.55844749E-30 9.42194950E-03 - 2.19072404E-02 -1.14111349E-29 6.24349001E-03 -1.00568721E-02 6.81971793E-30 - -6.96620942E-04 3.52331442E-03 9.54924215E-31 -1.75367715E-05 2.02179461E-03 - 1.59105888E-30 6.96620942E-04 -3.52331442E-03 -1.27385821E-30 3.07608672E-03 - 6.21571896E-03 -1.21116679E-29 -2.89860980E-03 -1.61873421E-02 1.70515097E-29 - -7.47437250E-04 1.29910028E-02 -6.95915526E-30 2.35086275E-04 1.72431886E-03 - 1.65369975E-30 1.87920621E-03 1.30745962E-02 -4.13237159E-30 -3.07608672E-03 - -6.21571896E-03 -1.20190066E-31 -2.35086275E-04 -1.72431886E-03 -9.35905656E-31 - 2.89860980E-03 1.61873421E-02 3.14542879E-30 7.47437250E-04 -1.29910028E-02 - -5.00655119E-30 -1.87920621E-03 -1.30745962E-02 -1.35546949E-30 1.35020111E-02 - 1.30886808E-02 1.09460228E-30 1.75367715E-05 -2.02179461E-03 7.36186721E-31 - -3.29606003E-03 -1.65216498E-02 4.92373620E-30 -4.81562255E-03 5.83387860E-03 - 6.36269476E-30 -6.39996140E-03 -1.10661492E-02 -4.88483241E-30 3.29606003E-03 - 1.65216498E-02 1.00914877E-29 4.81562255E-03 -5.83387860E-03 4.65728379E-30 - -1.07648476E-03 1.76595453E-03 -2.70000934E-30 -2.01442153E-04 1.32300238E-03 - -1.31658978E-30 1.07648476E-03 -1.76595453E-03 -3.53263700E-31 2.05381848E-03 - 3.88959461E-03 -4.09151780E-30 -6.73826731E-04 -1.29036356E-02 4.98546225E-30 - -1.47471560E-03 8.74508122E-03 -1.43289188E-30 -4.43314482E-05 1.40855686E-03 - 8.92548159E-31 -3.83528865E-04 8.84292405E-03 -6.22229446E-30 -2.05381848E-03 - -3.88959461E-03 -6.84128835E-30 4.43314482E-05 -1.40855686E-03 1.75124810E-30 - 6.73826731E-04 1.29036356E-02 2.53279047E-30 1.47471560E-03 -8.74508122E-03 - -2.09098214E-30 3.83528865E-04 -8.84292405E-03 -2.31150112E-30 6.39996140E-03 - 1.10661492E-02 -4.49800939E-30 2.01442153E-04 -1.32300238E-03 5.47541883E-31 -Optimization Number of geometries I N= 1 - 5 diff --git a/FChk/Gaussian03/dvb_gopt_unconverged.out b/FChk/Gaussian03/dvb_gopt_unconverged.out deleted file mode 100644 index 8864d9f..0000000 --- a/FChk/Gaussian03/dvb_gopt_unconverged.out +++ /dev/null @@ -1,3421 +0,0 @@ - Entering Gaussian System, Link 0=g03 - Initial command: - /home/eric/data/opt/apps/gaussian/g03E.01/g03/l1.exe /tmp/Gau-3991950.inp -scrdir=/tmp/ - Entering Link 1 = /home/eric/data/opt/apps/gaussian/g03E.01/g03/l1.exe PID= 3991951. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. - All Rights Reserved. - - This is the Gaussian(R) 03 program. It is based on the - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 03, Revision E.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, - K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, - V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, - G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, - R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, - H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, - V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, - O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, - J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, - J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, - I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, - C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, - B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, - Gaussian, Inc., Wallingford CT, 2004. - - ****************************************** - Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 - 7-Apr-2024 - ****************************************** - %chk=dvb_gopt_unconverged.chk - ------------------------------------------ - #p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) - ------------------------------------------ - 1/6=5,8=1,14=-1,18=20,26=3,38=1/1,3; - 2/9=110,17=6,18=5,40=1/2; - 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; - 4//1; - 5/5=2,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=5,8=1,14=-1,18=20/3(3); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99//99; - 2/9=110/2; - 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; - 4/5=5,16=3/1; - 5/5=2,38=5/2; - 7//1,2,3,16; - 1/6=5,8=1,14=-1,18=20/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sun Apr 7 14:58:43 2024, MaxMem= 0 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l101.exe) - --------------------------------- - dvb not allowed to optimize fully - --------------------------------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - C - C 1 B1 - C 2 B2 1 A1 - C 3 B3 2 A2 1 D1 0 - C 4 B4 3 A3 2 D2 0 - H 2 B5 1 A4 5 D3 0 - H 3 B6 2 A5 1 D4 0 - H 5 B7 4 A6 3 D5 0 - C 4 B8 3 A7 2 D6 0 - C 9 B9 4 A8 3 D7 0 - H 10 B10 9 A9 4 D8 0 - H 9 B11 4 A10 3 D9 0 - H 10 B12 9 A11 4 D10 0 - C 1 B13 2 A12 3 D11 0 - H 14 B14 1 A13 2 D12 0 - C 14 B15 1 A14 2 D13 0 - H 16 B16 14 A15 1 D14 0 - H 16 B17 14 A16 1 D15 0 - C 5 B18 4 A17 3 D16 0 - H 19 B19 5 A18 4 D17 0 - Variables: - B1 1.39156 - B2 1.3892 - B3 1.36618 - B4 1.39156 - B5 1.09492 - B6 1.09599 - B7 1.09492 - B8 1.48585 - B9 1.34293 - B10 1.10355 - B11 1.0983 - B12 1.07 - B13 1.48585 - B14 1.0983 - B15 1.34293 - B16 1.10355 - B17 1.07 - B18 1.3892 - B19 1.09599 - A1 120.26062 - A2 119.60308 - A3 120.13631 - A4 119.89927 - A5 119.94428 - A6 119.89927 - A7 119.97332 - A8 123.60169 - A9 119.56877 - A10 115.51295 - A11 122.34164 - A12 119.89037 - A13 115.51295 - A14 123.60169 - A15 119.56877 - A16 122.34164 - A17 120.26062 - A18 119.94428 - D1 0. - D2 0. - D3 180. - D4 180. - D5 180. - D6 180. - D7 180. - D8 0. - D9 0. - D10 180. - D11 180. - D12 180. - D13 0. - D14 0. - D15 180. - D16 0. - D17 180. - - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 12 12 1 1 1 12 12 - AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 - NucSpn= 0 0 0 0 0 1 1 1 0 0 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 - - Atom 11 12 13 14 15 16 17 18 19 20 - IAtWgt= 1 1 1 12 1 12 1 1 12 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 - NucSpn= 1 1 1 0 1 0 1 1 0 1 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 - Leave Link 101 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! - ! R2 R(1,14) 1.4858 estimate D2E/DX2 ! - ! R3 R(1,19) 1.3662 estimate D2E/DX2 ! - ! R4 R(2,3) 1.3892 estimate D2E/DX2 ! - ! R5 R(2,6) 1.0949 estimate D2E/DX2 ! - ! R6 R(3,4) 1.3662 estimate D2E/DX2 ! - ! R7 R(3,7) 1.096 estimate D2E/DX2 ! - ! R8 R(4,5) 1.3916 estimate D2E/DX2 ! - ! R9 R(4,9) 1.4859 estimate D2E/DX2 ! - ! R10 R(5,8) 1.0949 estimate D2E/DX2 ! - ! R11 R(5,19) 1.3892 estimate D2E/DX2 ! - ! R12 R(9,10) 1.3429 estimate D2E/DX2 ! - ! R13 R(9,12) 1.0983 estimate D2E/DX2 ! - ! R14 R(10,11) 1.1036 estimate D2E/DX2 ! - ! R15 R(10,13) 1.07 estimate D2E/DX2 ! - ! R16 R(14,15) 1.0983 estimate D2E/DX2 ! - ! R17 R(14,16) 1.3429 estimate D2E/DX2 ! - ! R18 R(16,17) 1.1036 estimate D2E/DX2 ! - ! R19 R(16,18) 1.07 estimate D2E/DX2 ! - ! R20 R(19,20) 1.096 estimate D2E/DX2 ! - ! A1 A(2,1,14) 119.8904 estimate D2E/DX2 ! - ! A2 A(2,1,19) 120.1363 estimate D2E/DX2 ! - ! A3 A(14,1,19) 119.9733 estimate D2E/DX2 ! - ! A4 A(1,2,3) 120.2606 estimate D2E/DX2 ! - ! A5 A(1,2,6) 119.8993 estimate D2E/DX2 ! - ! A6 A(3,2,6) 119.8401 estimate D2E/DX2 ! - ! A7 A(2,3,4) 119.6031 estimate D2E/DX2 ! - ! A8 A(2,3,7) 119.9443 estimate D2E/DX2 ! - ! A9 A(4,3,7) 120.4526 estimate D2E/DX2 ! - ! A10 A(3,4,5) 120.1363 estimate D2E/DX2 ! - ! A11 A(3,4,9) 119.9733 estimate D2E/DX2 ! - ! A12 A(5,4,9) 119.8904 estimate D2E/DX2 ! - ! A13 A(4,5,8) 119.8993 estimate D2E/DX2 ! - ! A14 A(4,5,19) 120.2606 estimate D2E/DX2 ! - ! A15 A(8,5,19) 119.8401 estimate D2E/DX2 ! - ! A16 A(4,9,10) 123.6017 estimate D2E/DX2 ! - ! A17 A(4,9,12) 115.5129 estimate D2E/DX2 ! - ! A18 A(10,9,12) 120.8854 estimate D2E/DX2 ! - ! A19 A(9,10,11) 119.5688 estimate D2E/DX2 ! - ! A20 A(9,10,13) 122.3416 estimate D2E/DX2 ! - ! A21 A(11,10,13) 118.0896 estimate D2E/DX2 ! - ! A22 A(1,14,15) 115.513 estimate D2E/DX2 ! - ! A23 A(1,14,16) 123.6017 estimate D2E/DX2 ! - ! A24 A(15,14,16) 120.8854 estimate D2E/DX2 ! - ! A25 A(14,16,17) 119.5688 estimate D2E/DX2 ! - ! A26 A(14,16,18) 122.3416 estimate D2E/DX2 ! - ! A27 A(17,16,18) 118.0896 estimate D2E/DX2 ! - ! A28 A(1,19,5) 119.6031 estimate D2E/DX2 ! - ! A29 A(1,19,20) 120.4526 estimate D2E/DX2 ! - ! A30 A(5,19,20) 119.9443 estimate D2E/DX2 ! - ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! - ! D2 D(14,1,2,6) 0.0 estimate D2E/DX2 ! - ! D3 D(19,1,2,3) 0.0 estimate D2E/DX2 ! - ! D4 D(19,1,2,6) 180.0 estimate D2E/DX2 ! - ! D5 D(2,1,14,15) 180.0 estimate D2E/DX2 ! - ! D6 D(2,1,14,16) 0.0 estimate D2E/DX2 ! - ! D7 D(19,1,14,15) 0.0 estimate D2E/DX2 ! - ! D8 D(19,1,14,16) 180.0 estimate D2E/DX2 ! - ! D9 D(2,1,19,5) 0.0 estimate D2E/DX2 ! - ! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 ! - ! D11 D(14,1,19,5) 180.0 estimate D2E/DX2 ! - ! D12 D(14,1,19,20) 0.0 estimate D2E/DX2 ! - ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! - ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! - ! D15 D(6,2,3,4) 180.0 estimate D2E/DX2 ! - ! D16 D(6,2,3,7) 0.0 estimate D2E/DX2 ! - ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! - ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! - ! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 ! - ! D20 D(7,3,4,9) 0.0 estimate D2E/DX2 ! - ! D21 D(3,4,5,8) 180.0 estimate D2E/DX2 ! - ! D22 D(3,4,5,19) 0.0 estimate D2E/DX2 ! - ! D23 D(9,4,5,8) 0.0 estimate D2E/DX2 ! - ! D24 D(9,4,5,19) 180.0 estimate D2E/DX2 ! - ! D25 D(3,4,9,10) 180.0 estimate D2E/DX2 ! - ! D26 D(3,4,9,12) 0.0 estimate D2E/DX2 ! - ! D27 D(5,4,9,10) 0.0 estimate D2E/DX2 ! - ! D28 D(5,4,9,12) 180.0 estimate D2E/DX2 ! - ! D29 D(4,5,19,1) 0.0 estimate D2E/DX2 ! - ! D30 D(4,5,19,20) 180.0 estimate D2E/DX2 ! - ! D31 D(8,5,19,1) 180.0 estimate D2E/DX2 ! - ! D32 D(8,5,19,20) 0.0 estimate D2E/DX2 ! - ! D33 D(4,9,10,11) 0.0 estimate D2E/DX2 ! - ! D34 D(4,9,10,13) 180.0 estimate D2E/DX2 ! - ! D35 D(12,9,10,11) 180.0 estimate D2E/DX2 ! - ! D36 D(12,9,10,13) 0.0 estimate D2E/DX2 ! - ! D37 D(1,14,16,17) 0.0 estimate D2E/DX2 ! - ! D38 D(1,14,16,18) 180.0 estimate D2E/DX2 ! - ! D39 D(15,14,16,17) 180.0 estimate D2E/DX2 ! - ! D40 D(15,14,16,18) 0.0 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=1.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 - Number of steps in this run= 5 maximum allowed number of steps= 120. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 0.000000 0.000000 - 2 6 0 0.000000 0.000000 1.391560 - 3 6 0 1.199911 0.000000 2.091625 - 4 6 0 2.381429 0.000000 1.405723 - 5 6 0 2.381429 0.000000 0.014163 - 6 1 0 -0.949190 0.000000 1.937352 - 7 1 0 1.193859 0.000000 3.187599 - 8 1 0 3.330619 0.000000 -0.531629 - 9 6 0 3.669632 0.000000 2.146184 - 10 6 0 4.871383 0.000000 1.546806 - 11 1 0 4.930308 0.000000 0.444830 - 12 1 0 3.585803 0.000000 3.241280 - 13 1 0 5.787102 0.000000 2.100302 - 14 6 0 -1.288203 0.000000 -0.740462 - 15 1 0 -1.204374 0.000000 -1.835558 - 16 6 0 -2.489954 0.000000 -0.141083 - 17 1 0 -2.548879 0.000000 0.960893 - 18 1 0 -3.405673 0.000000 -0.694579 - 19 6 0 1.181519 0.000000 -0.685903 - 20 1 0 1.187570 0.000000 -1.781876 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.391560 0.000000 - 3 C 2.411365 1.389200 0.000000 - 4 C 2.765368 2.381471 1.366180 0.000000 - 5 C 2.381471 2.751078 2.389945 1.391560 0.000000 - 6 H 2.157381 1.094920 2.154630 3.372781 3.845995 - 7 H 3.403834 2.156630 1.095990 2.141355 3.388365 - 8 H 3.372781 3.845995 3.379553 2.157381 1.094920 - 9 C 4.251153 3.746419 2.470324 1.485850 2.490980 - 10 C 5.111064 4.873856 3.711676 2.493948 2.923844 - 11 H 4.950335 5.020382 4.077720 2.723986 2.585007 - 12 H 4.833620 4.034780 2.648431 2.195402 3.444533 - 13 H 6.156445 5.830340 4.587200 3.475781 3.993819 - 14 C 1.485850 2.490980 3.769804 4.251153 3.746419 - 15 H 2.195402 3.444533 4.604710 4.833620 4.034780 - 16 C 2.493948 2.923844 4.312782 5.111064 4.873856 - 17 H 2.723986 2.585007 3.915607 4.950335 5.020383 - 18 H 3.475781 3.993819 5.382782 6.156445 5.830340 - 19 C 1.366180 2.389945 2.777589 2.411365 1.389200 - 20 H 2.141356 3.388365 3.873521 3.403834 2.156630 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.481083 0.000000 - 8 H 4.940914 4.289335 0.000000 - 9 C 4.623540 2.685888 2.699188 0.000000 - 10 C 5.833660 4.026957 2.587247 1.342930 0.000000 - 11 H 6.065980 4.635065 1.874161 2.117525 1.103550 - 12 H 4.718727 2.392545 3.781530 1.098300 2.126961 - 13 H 6.738262 4.720179 3.600191 2.117967 1.070000 - 14 C 2.699188 4.646535 4.623540 5.736972 6.570547 - 15 H 3.781530 5.566293 4.718727 6.293664 6.953791 - 16 C 2.587247 4.964937 5.833661 6.570547 7.552367 - 17 H 1.874161 4.355033 6.065981 6.330466 7.443359 - 18 H 3.600191 6.018887 6.738262 7.624295 8.575166 - 19 C 3.379554 3.873521 2.154630 3.769804 4.312782 - 20 H 4.289336 4.969479 2.481083 4.646535 4.964937 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 3.102875 0.000000 - 13 H 1.864051 2.479425 0.000000 - 14 C 6.330466 6.293663 7.624295 0.000000 - 15 H 6.544807 6.979977 8.023200 1.098300 0.000000 - 16 C 7.443359 6.953790 8.575166 1.342930 2.126961 - 17 H 7.496971 6.544806 8.413491 2.117525 3.102875 - 18 H 8.413492 8.023199 9.608251 2.117967 2.479425 - 19 C 3.915607 4.604710 5.382782 2.470324 2.648432 - 20 H 4.355033 5.566293 6.018887 2.685888 2.392546 - 16 17 18 19 20 - 16 C 0.000000 - 17 H 1.103550 0.000000 - 18 H 1.070000 1.864051 0.000000 - 19 C 3.711676 4.077721 4.587200 0.000000 - 20 H 4.026958 4.635066 4.720180 1.095990 0.000000 - Stoichiometry C10H10 - Framework group C2H[SGH(C10H10)] - Deg. of freedom 19 - Full point group C2H - Largest Abelian subgroup C2H NOp 4 - Largest concise Abelian subgroup C2 NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.244402 1.360912 0.000000 - 2 6 0 1.060122 0.876498 0.000000 - 3 6 0 1.298701 -0.492062 0.000000 - 4 6 0 0.244402 -1.360912 0.000000 - 5 6 0 -1.060122 -0.876498 0.000000 - 6 1 0 1.902198 1.576324 0.000000 - 7 1 0 2.328232 -0.867908 0.000000 - 8 1 0 -1.902198 -1.576324 0.000000 - 9 6 0 0.490115 -2.826305 0.000000 - 10 6 0 -0.490115 -3.744242 0.000000 - 11 1 0 -1.543679 -3.415874 0.000000 - 12 1 0 1.545899 -3.128932 0.000000 - 13 1 0 -0.290007 -4.795364 0.000000 - 14 6 0 -0.490115 2.826305 0.000000 - 15 1 0 -1.545899 3.128932 0.000000 - 16 6 0 0.490115 3.744242 0.000000 - 17 1 0 1.543679 3.415874 0.000000 - 18 1 0 0.290007 4.795364 0.000000 - 19 6 0 -1.298701 0.492062 0.000000 - 20 1 0 -2.328232 0.867908 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 4.6786751 0.7288286 0.6305963 - Leave Link 202 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) - Standard basis: STO-3G (5D, 7F) - There are 25 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of BG symmetry. - There are 5 symmetry adapted basis functions of AU symmetry. - There are 25 symmetry adapted basis functions of BU symmetry. - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions - 35 alpha electrons 35 beta electrons - nuclear repulsion energy 455.3069202117 Hartrees. - IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 - IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 - NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F - Leave Link 301 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 60 RedAO= T NBF= 25 5 5 25 - NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 - Precomputing XC quadrature grid using - IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. - NRdTot= 1258 NPtTot= 159804 NUsed= 168691 NTot= 168723 - NSgBfM= 59 59 59 59. - Leave Link 302 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.3 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) - Harris functional with IExCor= 402 diagonalized for initial guess. - ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 - HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Harris En= -382.321880863314 - Initial guess orbital symmetries: - Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) - (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) - (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) - (AG) (BG) (AU) (BG) (BG) - Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) - (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) - (AG) (AG) (BU) (AG) (BU) - The electronic state of the initial guess is 1-AG. - Leave Link 401 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.1 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) - Closed shell SCF: - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - 168690 words used for storage of precomputed grid. - Keep R1 integrals in memory in canonical form, NReq= 3555743. - IEnd= 199308 IEndB= 199308 NGot= 6291456 MDV= 4437070 - LenX= 4437070 - Symmetry not used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -382.209119491179 - DIIS: error= 2.29D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.209119491179 IErMin= 1 ErrMin= 2.29D-02 - ErrMax= 2.29D-02 EMaxC= 1.00D-01 BMatC= 5.82D-02 BMatP= 5.82D-02 - IDIUse=3 WtCom= 7.71D-01 WtEn= 2.29D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.200 Goal= None Shift= 0.000 - GapD= 0.200 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=9.77D-03 MaxDP=1.17D-01 OVMax= 7.71D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -382.256664702503 Delta-E= -0.047545211323 Rises=F Damp=T - DIIS: error= 5.40D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -382.256664702503 IErMin= 2 ErrMin= 5.40D-03 - ErrMax= 5.40D-03 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 5.82D-02 - IDIUse=3 WtCom= 9.46D-01 WtEn= 5.40D-02 - Coeff-Com: -0.293D+00 0.129D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.277D+00 0.128D+01 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=1.77D-03 MaxDP=1.96D-02 DE=-4.75D-02 OVMax= 2.43D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -382.293163115795 Delta-E= -0.036498413292 Rises=F Damp=F - DIIS: error= 4.68D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.293163115795 IErMin= 3 ErrMin= 4.68D-03 - ErrMax= 4.68D-03 EMaxC= 1.00D-01 BMatC= 8.78D-04 BMatP= 3.71D-03 - IDIUse=3 WtCom= 9.53D-01 WtEn= 4.68D-02 - Coeff-Com: -0.161D+00 0.681D+00 0.480D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.153D+00 0.649D+00 0.505D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=8.56D-04 MaxDP=2.16D-02 DE=-3.65D-02 OVMax= 1.72D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -382.294056595717 Delta-E= -0.000893479922 Rises=F Damp=F - DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.294056595717 IErMin= 4 ErrMin= 2.19D-03 - ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 8.78D-04 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 - Coeff-Com: -0.251D-02 0.736D-02 0.308D+00 0.687D+00 - Coeff-En: 0.000D+00 0.000D+00 0.206D+00 0.794D+00 - Coeff: -0.246D-02 0.720D-02 0.306D+00 0.690D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=2.71D-04 MaxDP=6.84D-03 DE=-8.93D-04 OVMax= 5.98D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -382.294275739743 Delta-E= -0.000219144027 Rises=F Damp=F - DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -382.294275739743 IErMin= 5 ErrMin= 1.05D-04 - ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 1.73D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 - Coeff-Com: -0.473D-03 0.519D-03 0.140D+00 0.322D+00 0.538D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.472D-03 0.518D-03 0.139D+00 0.322D+00 0.539D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=2.17D-05 MaxDP=2.99D-04 DE=-2.19D-04 OVMax= 3.32D-04 - - Cycle 6 Pass 0 IDiag 1: - E= -382.294276616421 Delta-E= -0.000000876677 Rises=F Damp=F - DIIS: error= 1.95D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -382.294276616421 IErMin= 6 ErrMin= 1.95D-05 - ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 6.86D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.674D-04-0.382D-03 0.144D-01 0.330D-01 0.179D+00 0.774D+00 - Coeff: 0.674D-04-0.382D-03 0.144D-01 0.330D-01 0.179D+00 0.774D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=3.68D-06 MaxDP=5.68D-05 DE=-8.77D-07 OVMax= 6.38D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 7 Pass 1 IDiag 1: - E= -382.294286572003 Delta-E= -0.000009955582 Rises=F Damp=F - DIIS: error= 5.38D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.294286572003 IErMin= 1 ErrMin= 5.38D-06 - ErrMax= 5.38D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.28D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=3.68D-06 MaxDP=5.68D-05 DE=-9.96D-06 OVMax= 3.49D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -382.294286572759 Delta-E= -0.000000000757 Rises=F Damp=F - DIIS: error= 6.05D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -382.294286572759 IErMin= 1 ErrMin= 5.38D-06 - ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 2.28D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.492D+00 0.508D+00 - Coeff: 0.492D+00 0.508D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=1.20D-06 MaxDP=1.71D-05 DE=-7.57D-10 OVMax= 1.62D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -382.294286575345 Delta-E= -0.000000002585 Rises=F Damp=F - DIIS: error= 1.86D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.294286575345 IErMin= 3 ErrMin= 1.86D-06 - ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 2.16D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D+00 0.246D+00 0.622D+00 - Coeff: 0.131D+00 0.246D+00 0.622D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=3.51D-07 MaxDP=8.32D-06 DE=-2.59D-09 OVMax= 6.80D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -382.294286575503 Delta-E= -0.000000000158 Rises=F Damp=F - DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.294286575503 IErMin= 4 ErrMin= 1.02D-06 - ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.69D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.975D-02 0.656D-01 0.384D+00 0.561D+00 - Coeff: -0.975D-02 0.656D-01 0.384D+00 0.561D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=1.44D-07 MaxDP=3.29D-06 DE=-1.58D-10 OVMax= 2.03D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -382.294286575554 Delta-E= -0.000000000051 Rises=F Damp=F - DIIS: error= 1.92D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -382.294286575554 IErMin= 5 ErrMin= 1.92D-07 - ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.28D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.948D-02 0.254D-01 0.174D+00 0.296D+00 0.514D+00 - Coeff: -0.948D-02 0.254D-01 0.174D+00 0.296D+00 0.514D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=3.27D-08 MaxDP=4.90D-07 DE=-5.09D-11 OVMax= 6.44D-07 - - Cycle 12 Pass 1 IDiag 1: - E= -382.294286575555 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.77D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -382.294286575555 IErMin= 6 ErrMin= 1.77D-08 - ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 1.78D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.584D-03-0.310D-03-0.110D-02 0.228D-02 0.785D-01 0.921D+00 - Coeff: -0.584D-03-0.310D-03-0.110D-02 0.228D-02 0.785D-01 0.921D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=3.30D-09 MaxDP=4.06D-08 DE=-1.14D-12 OVMax= 4.13D-09 - - SCF Done: E(RB+HF-LYP) = -382.294286576 A.U. after 12 cycles - Convg = 0.3296D-08 -V/T = 2.0160 - S**2 = 0.0000 - KE= 3.762730988461D+02 PE=-1.795331114181D+03 EE= 5.814568085474D+02 - Leave Link 502 at Sun Apr 7 14:58:46 2024, MaxMem= 6291456 cpu: 2.4 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l601.exe) - Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) - (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) - (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) - (AG) (BG) (AU) (BG) (BG) - Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) - (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) - (AG) (AG) (BU) (AG) (BU) - The electronic state is 1-AG. - Alpha occ. eigenvalues -- -10.01922 -10.01915 -10.00733 -10.00728 -10.00558 - Alpha occ. eigenvalues -- -10.00557 -10.00552 -10.00541 -9.98966 -9.98966 - Alpha occ. eigenvalues -- -0.82795 -0.76365 -0.72060 -0.70924 -0.67032 - Alpha occ. eigenvalues -- -0.59492 -0.56528 -0.53402 -0.51553 -0.46363 - Alpha occ. eigenvalues -- -0.44625 -0.41365 -0.40271 -0.39710 -0.37822 - Alpha occ. eigenvalues -- -0.35387 -0.34850 -0.33887 -0.31250 -0.29779 - Alpha occ. eigenvalues -- -0.28751 -0.27004 -0.21230 -0.19997 -0.15689 - Alpha virt. eigenvalues -- 0.04399 0.09120 0.11237 0.18909 0.29008 - Alpha virt. eigenvalues -- 0.33877 0.33892 0.37885 0.38932 0.41782 - Alpha virt. eigenvalues -- 0.42010 0.43101 0.46747 0.48492 0.50818 - Alpha virt. eigenvalues -- 0.55385 0.57757 0.59385 0.62062 0.64333 - Alpha virt. eigenvalues -- 0.66846 0.68505 0.73979 0.82244 0.84195 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.764089 0.501505 -0.029525 -0.013123 -0.032034 -0.025390 - 2 C 0.501505 4.807304 0.511019 -0.032034 -0.013956 0.390718 - 3 C -0.029525 0.511019 4.799931 0.509405 -0.032149 -0.025601 - 4 C -0.013123 -0.032034 0.509405 4.764089 0.501505 0.001572 - 5 C -0.032034 -0.013956 -0.032149 0.501505 4.807304 0.000058 - 6 H -0.025390 0.390718 -0.025601 0.001572 0.000058 0.587038 - 7 H 0.001472 -0.025288 0.390624 -0.026214 0.001569 -0.003928 - 8 H 0.001572 0.000058 0.001515 -0.025390 0.390718 0.000002 - 9 C 0.000027 0.001087 -0.031482 0.412896 -0.027940 -0.000020 - 10 C 0.000000 -0.000010 0.000797 -0.026564 -0.007605 0.000000 - 11 H -0.000001 -0.000001 0.000027 -0.004839 -0.002522 0.000000 - 12 H -0.000001 0.000017 -0.003986 -0.025932 0.001192 -0.000001 - 13 H 0.000000 0.000000 -0.000018 0.001456 0.000067 0.000000 - 14 C 0.412896 -0.027940 0.000949 0.000027 0.001087 -0.004315 - 15 H -0.025932 0.001192 -0.000020 -0.000001 0.000017 0.000038 - 16 C -0.026564 -0.007605 0.000045 0.000000 -0.000010 -0.002531 - 17 H -0.004839 -0.002522 -0.000015 -0.000001 -0.000001 0.001237 - 18 H 0.001456 0.000067 0.000000 0.000000 0.000000 -0.000014 - 19 C 0.509405 -0.032149 -0.012061 -0.029525 0.511019 0.001515 - 20 H -0.026214 0.001569 0.000035 0.001472 -0.025288 -0.000038 - 7 8 9 10 11 12 - 1 C 0.001472 0.001572 0.000027 0.000000 -0.000001 -0.000001 - 2 C -0.025288 0.000058 0.001087 -0.000010 -0.000001 0.000017 - 3 C 0.390624 0.001515 -0.031482 0.000797 0.000027 -0.003986 - 4 C -0.026214 -0.025390 0.412896 -0.026564 -0.004839 -0.025932 - 5 C 0.001569 0.390718 -0.027940 -0.007605 -0.002522 0.001192 - 6 H -0.003928 0.000002 -0.000020 0.000000 0.000000 -0.000001 - 7 H 0.585153 -0.000038 -0.004703 0.000042 0.000001 0.001081 - 8 H -0.000038 0.587038 -0.004315 -0.002531 0.001237 0.000038 - 9 C -0.004703 -0.004315 4.800886 0.588796 -0.025299 0.386991 - 10 C 0.000042 -0.002531 0.588796 4.853158 0.385695 -0.026216 - 11 H 0.000001 0.001237 -0.025299 0.385695 0.591512 0.002047 - 12 H 0.001081 0.000038 0.386991 -0.026216 0.002047 0.593036 - 13 H -0.000003 -0.000014 -0.024199 0.393657 -0.022895 -0.004422 - 14 C -0.000018 -0.000020 0.000000 0.000000 0.000000 0.000000 - 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 - 16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 - 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 - 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 19 C 0.000035 -0.025601 0.000949 0.000045 -0.000015 -0.000020 - 20 H 0.000003 -0.003928 -0.000018 0.000001 0.000006 0.000000 - 13 14 15 16 17 18 - 1 C 0.000000 0.412896 -0.025932 -0.026564 -0.004839 0.001456 - 2 C 0.000000 -0.027940 0.001192 -0.007605 -0.002522 0.000067 - 3 C -0.000018 0.000949 -0.000020 0.000045 -0.000015 0.000000 - 4 C 0.001456 0.000027 -0.000001 0.000000 -0.000001 0.000000 - 5 C 0.000067 0.001087 0.000017 -0.000010 -0.000001 0.000000 - 6 H 0.000000 -0.004315 0.000038 -0.002531 0.001237 -0.000014 - 7 H -0.000003 -0.000018 0.000000 0.000001 0.000006 0.000000 - 8 H -0.000014 -0.000020 -0.000001 0.000000 0.000000 0.000000 - 9 C -0.024199 0.000000 0.000000 0.000000 0.000000 0.000000 - 10 C 0.393657 0.000000 0.000000 0.000000 0.000000 0.000000 - 11 H -0.022895 0.000000 0.000000 0.000000 0.000000 0.000000 - 12 H -0.004422 0.000000 0.000000 0.000000 0.000000 0.000000 - 13 H 0.573220 0.000000 0.000000 0.000000 0.000000 0.000000 - 14 C 0.000000 4.800886 0.386991 0.588796 -0.025299 -0.024199 - 15 H 0.000000 0.386991 0.593036 -0.026216 0.002047 -0.004422 - 16 C 0.000000 0.588796 -0.026216 4.853158 0.385695 0.393657 - 17 H 0.000000 -0.025299 0.002047 0.385695 0.591512 -0.022895 - 18 H 0.000000 -0.024199 -0.004422 0.393657 -0.022895 0.573220 - 19 C 0.000000 -0.031482 -0.003986 0.000797 0.000027 -0.000018 - 20 H 0.000000 -0.004703 0.001081 0.000042 0.000001 -0.000003 - 19 20 - 1 C 0.509405 -0.026214 - 2 C -0.032149 0.001569 - 3 C -0.012061 0.000035 - 4 C -0.029525 0.001472 - 5 C 0.511019 -0.025288 - 6 H 0.001515 -0.000038 - 7 H 0.000035 0.000003 - 8 H -0.025601 -0.003928 - 9 C 0.000949 -0.000018 - 10 C 0.000045 0.000001 - 11 H -0.000015 0.000006 - 12 H -0.000020 0.000000 - 13 H 0.000000 0.000000 - 14 C -0.031482 -0.004703 - 15 H -0.003986 0.001081 - 16 C 0.000797 0.000042 - 17 H 0.000027 0.000001 - 18 H -0.000018 -0.000003 - 19 C 4.799931 0.390624 - 20 H 0.390624 0.585153 - Mulliken atomic charges: - 1 - 1 C -0.008799 - 2 C -0.073030 - 3 C -0.079490 - 4 C -0.008799 - 5 C -0.073030 - 6 H 0.079660 - 7 H 0.080205 - 8 H 0.079660 - 9 C -0.073656 - 10 C -0.159263 - 11 H 0.075047 - 12 H 0.076175 - 13 H 0.083151 - 14 C -0.073656 - 15 H 0.076175 - 16 C -0.159263 - 17 H 0.075047 - 18 H 0.083151 - 19 C -0.079490 - 20 H 0.080205 - Sum of Mulliken charges= 0.00000 - Atomic charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.008799 - 2 C 0.006631 - 3 C 0.000715 - 4 C -0.008799 - 5 C 0.006631 - 6 H 0.000000 - 7 H 0.000000 - 8 H 0.000000 - 9 C 0.002519 - 10 C -0.001065 - 11 H 0.000000 - 12 H 0.000000 - 13 H 0.000000 - 14 C 0.002519 - 15 H 0.000000 - 16 C -0.001065 - 17 H 0.000000 - 18 H 0.000000 - 19 C 0.000715 - 20 H 0.000000 - Sum of Mulliken charges= 0.00000 - Electronic spatial extent (au): = 1768.3914 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -50.3164 YY= -51.5398 ZZ= -58.4697 - XY= -0.1147 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 3.1256 YY= 1.9022 ZZ= -5.0277 - XY= -0.1147 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 - XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -328.6077 YYYY= -1766.6898 ZZZZ= -47.4178 XXXY= -27.2080 - XXXZ= 0.0000 YYYX= -29.1008 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -351.6600 XXZZ= -71.6128 YYZZ= -345.6033 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.8337 - N-N= 4.553069202117D+02 E-N=-1.795331114998D+03 KE= 3.762730988461D+02 - Symmetry AG KE= 1.815960476060D+02 - Symmetry BG KE= 7.824362958274D+00 - Symmetry AU KE= 4.675857341854D+00 - Symmetry BU KE= 1.821768309400D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sun Apr 7 14:58:46 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sun Apr 7 14:58:46 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Apr 7 14:58:46 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) - Compute integral first derivatives, UseDBF=F. - Integral derivatives from FoFDir, PRISM(SPDF). - Petite list used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. - Leave Link 703 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.7 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) - Dipole = 1.77635684D-14 1.32116540D-13-6.01692440D-33 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.050445478 0.000000000 0.000608783 - 2 6 -0.007192219 0.000000000 0.023826828 - 3 6 -0.038640980 0.000000000 0.029672336 - 4 6 0.050445478 0.000000000 -0.000608783 - 5 6 0.007192219 0.000000000 -0.023826828 - 6 1 0.001102465 0.000000000 0.001401881 - 7 1 0.000689908 0.000000000 0.001364170 - 8 1 -0.001102465 0.000000000 -0.001401881 - 9 6 0.010354685 0.000000000 0.002832112 - 10 6 -0.019284469 0.000000000 -0.013642538 - 11 1 0.006391193 0.000000000 0.008453363 - 12 1 0.001223055 0.000000000 0.001279470 - 13 1 0.019477317 0.000000000 0.010368479 - 14 6 -0.010354685 0.000000000 -0.002832112 - 15 1 -0.001223055 0.000000000 -0.001279470 - 16 6 0.019284469 0.000000000 0.013642538 - 17 1 -0.006391193 0.000000000 -0.008453363 - 18 1 -0.019477317 0.000000000 -0.010368479 - 19 6 0.038640980 0.000000000 -0.029672336 - 20 1 -0.000689908 0.000000000 -0.001364170 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.050445478 RMS 0.015076708 - Leave Link 716 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Internal Forces: Max 0.060659745 RMS 0.012898107 - Search for a local minimum. - Step number 1 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Second derivative matrix not updated -- first step. - Eigenvalues --- 0.00953 0.00953 0.01898 0.01946 0.01946 - Eigenvalues --- 0.01956 0.02216 0.02216 0.02216 0.02322 - Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844 - Eigenvalues --- 0.02844 0.02844 0.16000 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 - Eigenvalues --- 0.22990 0.24000 0.25000 0.25000 0.33293 - Eigenvalues --- 0.33293 0.33871 0.33871 0.33908 0.33908 - Eigenvalues --- 0.34129 0.34129 0.34250 0.34250 0.37230 - Eigenvalues --- 0.37230 0.42731 0.44616 0.47048 0.47458 - Eigenvalues --- 0.49618 0.51718 0.56553 0.565531000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - RFO step: Lambda=-3.47894038D-02. - Linear search not attempted -- first point. - Maximum step size ( 0.010) exceeded in Quadratic search. - -- Step size scaled by 0.033 - Iteration 1 RMS(Cart)= 0.00468275 RMS(Int)= 0.00000378 - Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62967 0.03247 0.00000 0.00214 0.00214 2.63180 - R2 2.80785 0.02037 0.00000 0.00181 0.00181 2.80966 - R3 2.58171 0.06066 0.00000 0.00365 0.00365 2.58536 - R4 2.62521 0.01952 0.00000 0.00127 0.00127 2.62648 - R5 2.06910 -0.00026 0.00000 -0.00002 -0.00002 2.06908 - R6 2.58171 0.06066 0.00000 0.00365 0.00365 2.58536 - R7 2.07112 0.00136 0.00000 0.00012 0.00012 2.07124 - R8 2.62967 0.03247 0.00000 0.00214 0.00214 2.63180 - R9 2.80785 0.02037 0.00000 0.00181 0.00181 2.80966 - R10 2.06910 -0.00026 0.00000 -0.00002 -0.00002 2.06908 - R11 2.62521 0.01952 0.00000 0.00127 0.00127 2.62648 - R12 2.53777 0.00359 0.00000 0.00020 0.00020 2.53797 - R13 2.07549 0.00118 0.00000 0.00011 0.00011 2.07559 - R14 2.08541 -0.00810 0.00000 -0.00073 -0.00073 2.08468 - R15 2.02201 0.02203 0.00000 0.00180 0.00180 2.02381 - R16 2.07549 0.00118 0.00000 0.00011 0.00011 2.07559 - R17 2.53777 0.00359 0.00000 0.00020 0.00020 2.53797 - R18 2.08541 -0.00810 0.00000 -0.00073 -0.00073 2.08468 - R19 2.02201 0.02203 0.00000 0.00180 0.00180 2.02381 - R20 2.07112 0.00136 0.00000 0.00012 0.00012 2.07124 - A1 2.09248 0.01864 0.00000 0.00220 0.00220 2.09468 - A2 2.09677 -0.01184 0.00000 -0.00143 -0.00143 2.09534 - A3 2.09393 -0.00680 0.00000 -0.00077 -0.00077 2.09316 - A4 2.09894 0.00244 0.00000 0.00026 0.00026 2.09921 - A5 2.09264 0.00061 0.00000 0.00018 0.00018 2.09282 - A6 2.09160 -0.00305 0.00000 -0.00044 -0.00044 2.09116 - A7 2.08747 0.00940 0.00000 0.00117 0.00117 2.08864 - A8 2.09342 -0.00398 0.00000 -0.00046 -0.00046 2.09296 - A9 2.10230 -0.00543 0.00000 -0.00071 -0.00071 2.10159 - A10 2.09677 -0.01184 0.00000 -0.00143 -0.00143 2.09534 - A11 2.09393 -0.00680 0.00000 -0.00077 -0.00077 2.09316 - A12 2.09248 0.01864 0.00000 0.00220 0.00220 2.09468 - A13 2.09264 0.00061 0.00000 0.00018 0.00018 2.09282 - A14 2.09894 0.00244 0.00000 0.00026 0.00026 2.09921 - A15 2.09160 -0.00305 0.00000 -0.00044 -0.00044 2.09116 - A16 2.15726 0.01976 0.00000 0.00258 0.00258 2.15984 - A17 2.01608 -0.00851 0.00000 -0.00106 -0.00106 2.01503 - A18 2.10985 -0.01125 0.00000 -0.00152 -0.00152 2.10832 - A19 2.08687 0.00869 0.00000 0.00148 0.00148 2.08835 - A20 2.13526 -0.00313 0.00000 -0.00053 -0.00053 2.13473 - A21 2.06105 -0.00556 0.00000 -0.00095 -0.00095 2.06010 - A22 2.01608 -0.00851 0.00000 -0.00106 -0.00106 2.01503 - A23 2.15726 0.01976 0.00000 0.00258 0.00258 2.15984 - A24 2.10985 -0.01125 0.00000 -0.00152 -0.00152 2.10832 - A25 2.08687 0.00869 0.00000 0.00148 0.00148 2.08835 - A26 2.13526 -0.00313 0.00000 -0.00053 -0.00053 2.13473 - A27 2.06105 -0.00556 0.00000 -0.00095 -0.00095 2.06010 - A28 2.08747 0.00940 0.00000 0.00117 0.00117 2.08864 - A29 2.10230 -0.00543 0.00000 -0.00071 -0.00071 2.10159 - A30 2.09342 -0.00398 0.00000 -0.00046 -0.00046 2.09296 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.060660 0.000450 NO - RMS Force 0.012898 0.000300 NO - Maximum Displacement 0.018950 0.001800 NO - RMS Displacement 0.004684 0.001200 NO - Predicted change in Energy=-1.139097D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.002981 0.000000 0.001213 - 2 6 0 -0.000100 0.000000 1.393901 - 3 6 0 1.201657 0.000000 2.092135 - 4 6 0 2.384410 0.000000 1.404510 - 5 6 0 2.381529 0.000000 0.011822 - 6 1 0 -0.948049 0.000000 1.941821 - 7 1 0 1.197079 0.000000 3.188179 - 8 1 0 3.329478 0.000000 -0.536098 - 9 6 0 3.673345 0.000000 2.145620 - 10 6 0 4.876812 0.000000 1.549456 - 11 1 0 4.940337 0.000000 0.448124 - 12 1 0 3.588210 0.000000 3.240671 - 13 1 0 5.791543 0.000000 2.106417 - 14 6 0 -1.291916 0.000000 -0.739898 - 15 1 0 -1.206781 0.000000 -1.834949 - 16 6 0 -2.495383 0.000000 -0.143733 - 17 1 0 -2.558908 0.000000 0.957599 - 18 1 0 -3.410114 0.000000 -0.700694 - 19 6 0 1.179772 0.000000 -0.686413 - 20 1 0 1.184350 0.000000 -1.782457 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.392690 0.000000 - 3 C 2.413111 1.389874 0.000000 - 4 C 2.769273 2.384533 1.368113 0.000000 - 5 C 2.384533 2.753597 2.391611 1.392690 0.000000 - 6 H 2.158497 1.094908 2.154954 3.375498 3.848504 - 7 H 3.405422 2.157006 1.096054 2.142716 3.390010 - 8 H 3.375498 3.848504 3.381602 2.158497 1.094908 - 9 C 4.256038 3.749571 2.472267 1.486809 2.494371 - 10 C 5.119515 4.879392 3.715005 2.496613 2.930999 - 11 H 4.963478 5.030150 4.084177 2.728999 2.595738 - 12 H 4.836398 4.035657 2.648542 2.195592 3.446962 - 13 H 6.165094 5.835307 4.589908 3.478682 4.001940 - 14 C 1.486809 2.494371 3.773369 4.256038 3.749571 - 15 H 2.195592 3.446962 4.606795 4.836398 4.035657 - 16 C 2.496613 2.930999 4.320556 5.119515 4.879392 - 17 H 2.728999 2.595738 3.927979 4.963478 5.030150 - 18 H 3.478682 4.001940 5.391505 6.165094 5.835307 - 19 C 1.368113 2.391611 2.778634 2.413111 1.389874 - 20 H 2.142716 3.390010 3.874631 3.405422 2.157006 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.480924 0.000000 - 8 H 4.943411 4.291546 0.000000 - 9 C 4.625886 2.686787 2.703675 0.000000 - 10 C 5.838060 4.028132 2.596878 1.343035 0.000000 - 11 H 6.074884 4.638952 1.887739 2.118198 1.103163 - 12 H 4.718544 2.391707 3.785622 1.098356 2.126195 - 13 H 6.741601 4.720096 3.611738 2.118560 1.070952 - 14 C 2.703675 4.650257 4.625886 5.742825 6.579844 - 15 H 3.785622 5.568695 4.718544 6.297663 6.961630 - 16 C 2.596878 4.973522 5.838060 6.579844 7.564135 - 17 H 1.887739 4.368401 6.074884 6.344476 7.459237 - 18 H 3.611738 6.029060 6.741601 7.633931 8.586985 - 19 C 3.381602 3.874631 2.154954 3.773369 4.320556 - 20 H 4.291546 4.970652 2.480924 4.650257 4.973522 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 3.102671 0.000000 - 13 H 1.863998 2.478146 0.000000 - 14 C 6.344476 6.297663 7.633931 0.000000 - 15 H 6.557399 6.982397 8.031868 1.098356 0.000000 - 16 C 7.459237 6.961630 8.586985 1.343035 2.126195 - 17 H 7.516530 6.557399 8.429105 2.118198 3.102671 - 18 H 8.429105 8.031868 9.620310 2.118560 2.478146 - 19 C 3.927979 4.606795 5.391505 2.472267 2.648542 - 20 H 4.368401 5.568695 6.029060 2.686787 2.391707 - 16 17 18 19 20 - 16 C 0.000000 - 17 H 1.103163 0.000000 - 18 H 1.070952 1.863998 0.000000 - 19 C 3.715005 4.084177 4.589908 0.000000 - 20 H 4.028132 4.638952 4.720096 1.096054 0.000000 - Stoichiometry C10H10 - Framework group C2H[SGH(C10H10)] - Deg. of freedom 19 - Full point group C2H - Largest Abelian subgroup C2H NOp 4 - Largest concise Abelian subgroup C2 NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.242481 1.363239 0.000000 - 2 6 0 1.062188 0.875975 0.000000 - 3 6 0 1.298663 -0.493635 0.000000 - 4 6 0 0.242481 -1.363239 0.000000 - 5 6 0 -1.062188 -0.875975 0.000000 - 6 1 0 1.905697 1.574054 0.000000 - 7 1 0 2.327818 -0.870695 0.000000 - 8 1 0 -1.905697 -1.574054 0.000000 - 9 6 0 0.488821 -2.829499 0.000000 - 10 6 0 -0.488821 -3.750345 0.000000 - 11 1 0 -1.543443 -3.426710 0.000000 - 12 1 0 1.545074 -3.130689 0.000000 - 13 1 0 -0.284926 -4.801709 0.000000 - 14 6 0 -0.488821 2.829499 0.000000 - 15 1 0 -1.545074 3.130689 0.000000 - 16 6 0 0.488821 3.750345 0.000000 - 17 1 0 1.543443 3.426710 0.000000 - 18 1 0 0.284926 4.801709 0.000000 - 19 6 0 -1.298663 0.493635 0.000000 - 20 1 0 -2.327818 0.870695 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 4.6773423 0.7267454 0.6290122 - Leave Link 202 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) - Standard basis: STO-3G (5D, 7F) - There are 25 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of BG symmetry. - There are 5 symmetry adapted basis functions of AU symmetry. - There are 25 symmetry adapted basis functions of BU symmetry. - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions - 35 alpha electrons 35 beta electrons - nuclear repulsion energy 454.8898470338 Hartrees. - IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 - IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 - NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F - Leave Link 301 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 60 RedAO= T NBF= 25 5 5 25 - NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 - Precomputing XC quadrature grid using - IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. - NRdTot= 1258 NPtTot= 159804 NUsed= 168691 NTot= 168723 - NSgBfM= 59 59 59 59. - Leave Link 302 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.3 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) - Initial guess read from the read-write file: - Guess basis will be translated and rotated to current coordinates. - Initial guess orbital symmetries: - Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) - (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) - (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) - (AG) (BG) (AU) (BG) (BG) - Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) - (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) - (AG) (AG) (BU) (AG) (BU) - The electronic state of the initial guess is 1-AG. - Leave Link 401 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) - Closed shell SCF: - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - 168690 words used for storage of precomputed grid. - Keep R1 integrals in memory in canonical form, NReq= 3555743. - IEnd= 199308 IEndB= 199308 NGot= 6291456 MDV= 4437070 - LenX= 4437070 - Symmetry not used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. - - Cycle 1 Pass 1 IDiag 1: - E= -382.295403371519 - DIIS: error= 2.76D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.295403371519 IErMin= 1 ErrMin= 2.76D-04 - ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 6.23D-06 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=8.74D-05 MaxDP=9.13D-04 OVMax= 2.50D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -382.295415087335 Delta-E= -0.000011715817 Rises=F Damp=F - DIIS: error= 3.91D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -382.295415087335 IErMin= 2 ErrMin= 3.91D-05 - ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 6.23D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.304D-01 0.103D+01 - Coeff: -0.304D-01 0.103D+01 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=1.72D-05 MaxDP=2.13D-04 DE=-1.17D-05 OVMax= 1.70D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -382.295415039714 Delta-E= 0.000000047621 Rises=F Damp=F - DIIS: error= 5.35D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -382.295415087335 IErMin= 2 ErrMin= 3.91D-05 - ErrMax= 5.35D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.36D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.367D-01 0.584D+00 0.453D+00 - Coeff: -0.367D-01 0.584D+00 0.453D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=9.75D-06 MaxDP=1.55D-04 DE= 4.76D-08 OVMax= 1.19D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -382.295415273472 Delta-E= -0.000000233758 Rises=F Damp=F - DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.295415273472 IErMin= 4 ErrMin= 1.36D-05 - ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 1.36D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.194D-01 0.289D+00 0.254D+00 0.477D+00 - Coeff: -0.194D-01 0.289D+00 0.254D+00 0.477D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=2.03D-06 MaxDP=4.97D-05 DE=-2.34D-07 OVMax= 3.80D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -382.295415281747 Delta-E= -0.000000008275 Rises=F Damp=F - DIIS: error= 3.45D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -382.295415281747 IErMin= 5 ErrMin= 3.45D-06 - ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 7.15D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.353D-02 0.462D-01 0.508D-01 0.231D+00 0.675D+00 - Coeff: -0.353D-02 0.462D-01 0.508D-01 0.231D+00 0.675D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=5.57D-07 MaxDP=1.16D-05 DE=-8.28D-09 OVMax= 1.13D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -382.295415282315 Delta-E= -0.000000000569 Rises=F Damp=F - DIIS: error= 7.19D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -382.295415282315 IErMin= 6 ErrMin= 7.19D-07 - ErrMax= 7.19D-07 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 4.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.461D-03 0.402D-02 0.803D-02 0.747D-01 0.311D+00 0.602D+00 - Coeff: -0.461D-03 0.402D-02 0.803D-02 0.747D-01 0.311D+00 0.602D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=1.49D-07 MaxDP=1.76D-06 DE=-5.69D-10 OVMax= 2.54D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -382.295415282361 Delta-E= -0.000000000046 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -382.295415282361 IErMin= 7 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 7.94D-13 BMatP= 3.08D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.270D-04-0.110D-02 0.566D-04 0.150D-01 0.755D-01 0.211D+00 - Coeff-Com: 0.700D+00 - Coeff: 0.270D-04-0.110D-02 0.566D-04 0.150D-01 0.755D-01 0.211D+00 - Coeff: 0.700D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=2.30D-08 MaxDP=3.28D-07 DE=-4.56D-11 OVMax= 1.77D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -382.295415282362 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.22D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -382.295415282362 IErMin= 8 ErrMin= 3.22D-08 - ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 7.94D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.290D-04-0.659D-03-0.240D-03 0.472D-02 0.258D-01 0.812D-01 - Coeff-Com: 0.341D+00 0.548D+00 - Coeff: 0.290D-04-0.659D-03-0.240D-03 0.472D-02 0.258D-01 0.812D-01 - Coeff: 0.341D+00 0.548D+00 - Gap= 0.201 Goal= None Shift= 0.000 - RMSDP=6.43D-09 MaxDP=1.13D-07 DE=-1.36D-12 OVMax= 5.92D-08 - - SCF Done: E(RB+HF-LYP) = -382.295415282 A.U. after 8 cycles - Convg = 0.6433D-08 -V/T = 2.0161 - S**2 = 0.0000 - KE= 3.762536703764D+02 PE=-1.794491481517D+03 EE= 5.810525488246D+02 - Leave Link 502 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 2.2 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) - Compute integral first derivatives, UseDBF=F. - Integral derivatives from FoFDir, PRISM(SPDF). - Petite list used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. - Leave Link 703 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.7 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) - Dipole =-1.15463195D-14-6.43929354D-14 4.91278221D-32 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.048794845 0.000000000 0.000509659 - 2 6 -0.006699478 0.000000000 0.022835388 - 3 6 -0.037231631 0.000000000 0.028390765 - 4 6 0.048794845 0.000000000 -0.000509659 - 5 6 0.006699478 0.000000000 -0.022835388 - 6 1 0.000891204 0.000000000 0.001344062 - 7 1 0.000687491 0.000000000 0.001339332 - 8 1 -0.000891204 0.000000000 -0.001344062 - 9 6 0.009752771 0.000000000 0.002625023 - 10 6 -0.018760610 0.000000000 -0.013236647 - 11 1 0.006118022 0.000000000 0.008015305 - 12 1 0.001162306 0.000000000 0.001264721 - 13 1 0.018679845 0.000000000 0.010019684 - 14 6 -0.009752771 0.000000000 -0.002625023 - 15 1 -0.001162306 0.000000000 -0.001264721 - 16 6 0.018760610 0.000000000 0.013236647 - 17 1 -0.006118022 0.000000000 -0.008015305 - 18 1 -0.018679845 0.000000000 -0.010019684 - 19 6 0.037231631 0.000000000 -0.028390765 - 20 1 -0.000687491 0.000000000 -0.001339332 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.048794845 RMS 0.014523274 - Leave Link 716 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Internal Forces: Max 0.058223170 RMS 0.012305948 - Search for a local minimum. - Step number 2 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Update second derivatives using D2CorX and points 1 2 - Trust test= 9.91D-01 RLast= 1.00D-02 DXMaxT set to 5.00D-02 - Eigenvalues --- 0.00953 0.00953 0.01897 0.01946 0.01946 - Eigenvalues --- 0.01955 0.02216 0.02216 0.02216 0.02322 - Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844 - Eigenvalues --- 0.02844 0.02844 0.15895 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16122 0.21985 0.22000 0.22989 - Eigenvalues --- 0.23041 0.24281 0.25000 0.27875 0.33293 - Eigenvalues --- 0.33328 0.33848 0.33871 0.33908 0.34096 - Eigenvalues --- 0.34129 0.34187 0.34250 0.35232 0.37230 - Eigenvalues --- 0.39033 0.42739 0.44622 0.47256 0.48701 - Eigenvalues --- 0.49620 0.55743 0.56553 0.631191000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - RFO step: Lambda=-4.38708245D-03. - Quartic linear search produced a step of 2.00000. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.396 - Iteration 1 RMS(Cart)= 0.01239009 RMS(Int)= 0.00008013 - Iteration 2 RMS(Cart)= 0.00009126 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63180 0.03106 0.00427 0.00763 0.01190 2.64371 - R2 2.80966 0.01902 0.00362 -0.00042 0.00321 2.81287 - R3 2.58536 0.05822 0.00731 0.01597 0.02327 2.60863 - R4 2.62648 0.01858 0.00255 0.00441 0.00695 2.63344 - R5 2.06908 -0.00010 -0.00005 0.00049 0.00044 2.06952 - R6 2.58536 0.05822 0.00731 0.01597 0.02327 2.60863 - R7 2.07124 0.00134 0.00024 0.00021 0.00045 2.07169 - R8 2.63180 0.03106 0.00427 0.00763 0.01190 2.64371 - R9 2.80966 0.01902 0.00362 -0.00042 0.00321 2.81287 - R10 2.06908 -0.00010 -0.00005 0.00049 0.00044 2.06952 - R11 2.62648 0.01858 0.00255 0.00441 0.00695 2.63344 - R12 2.53797 0.00328 0.00040 0.00066 0.00105 2.53902 - R13 2.07559 0.00117 0.00021 0.00021 0.00042 2.07601 - R14 2.08468 -0.00765 -0.00146 0.00001 -0.00146 2.08322 - R15 2.02381 0.02117 0.00360 0.00314 0.00674 2.03055 - R16 2.07559 0.00117 0.00021 0.00021 0.00042 2.07601 - R17 2.53797 0.00328 0.00040 0.00066 0.00105 2.53902 - R18 2.08468 -0.00765 -0.00146 0.00001 -0.00146 2.08322 - R19 2.02381 0.02117 0.00360 0.00314 0.00674 2.03055 - R20 2.07124 0.00134 0.00024 0.00021 0.00045 2.07169 - A1 2.09468 0.01754 0.00440 -0.00843 -0.00403 2.09065 - A2 2.09534 -0.01126 -0.00287 0.00546 0.00259 2.09793 - A3 2.09316 -0.00628 -0.00154 0.00298 0.00144 2.09460 - A4 2.09921 0.00233 0.00052 -0.00035 0.00017 2.09938 - A5 2.09282 0.00050 0.00036 -0.00377 -0.00341 2.08941 - A6 2.09116 -0.00283 -0.00089 0.00413 0.00324 2.09440 - A7 2.08864 0.00894 0.00234 -0.00510 -0.00276 2.08588 - A8 2.09296 -0.00375 -0.00092 0.00142 0.00049 2.09345 - A9 2.10159 -0.00519 -0.00142 0.00369 0.00227 2.10386 - A10 2.09534 -0.01126 -0.00287 0.00546 0.00259 2.09793 - A11 2.09316 -0.00628 -0.00154 0.00298 0.00144 2.09460 - A12 2.09468 0.01754 0.00440 -0.00843 -0.00403 2.09065 - A13 2.09282 0.00050 0.00036 -0.00377 -0.00341 2.08941 - A14 2.09921 0.00233 0.00052 -0.00035 0.00017 2.09938 - A15 2.09116 -0.00283 -0.00089 0.00413 0.00324 2.09440 - A16 2.15984 0.01849 0.00516 -0.01486 -0.00970 2.15013 - A17 2.01503 -0.00794 -0.00211 0.00489 0.00278 2.01781 - A18 2.10832 -0.01055 -0.00305 0.00997 0.00692 2.11525 - A19 2.08835 0.00835 0.00297 -0.01571 -0.01274 2.07561 - A20 2.13473 -0.00300 -0.00107 0.00567 0.00460 2.13933 - A21 2.06010 -0.00535 -0.00190 0.01003 0.00814 2.06824 - A22 2.01503 -0.00794 -0.00211 0.00489 0.00278 2.01781 - A23 2.15984 0.01849 0.00516 -0.01486 -0.00970 2.15013 - A24 2.10832 -0.01055 -0.00305 0.00997 0.00692 2.11525 - A25 2.08835 0.00835 0.00297 -0.01571 -0.01274 2.07561 - A26 2.13473 -0.00300 -0.00107 0.00567 0.00460 2.13933 - A27 2.06010 -0.00535 -0.00190 0.01003 0.00814 2.06824 - A28 2.08864 0.00894 0.00234 -0.00510 -0.00276 2.08588 - A29 2.10159 -0.00519 -0.00142 0.00369 0.00227 2.10386 - A30 2.09296 -0.00375 -0.00092 0.00142 0.00049 2.09345 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.058223 0.000450 NO - RMS Force 0.012306 0.000300 NO - Maximum Displacement 0.047787 0.001800 NO - RMS Displacement 0.012416 0.001200 NO - Predicted change in Energy=-2.504534D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.005503 0.000000 -0.004174 - 2 6 0 -0.009441 0.000000 1.394810 - 3 6 0 1.191944 0.000000 2.100975 - 4 6 0 2.386931 0.000000 1.409896 - 5 6 0 2.390870 0.000000 0.010912 - 6 1 0 -0.962107 0.000000 1.934962 - 7 1 0 1.182365 0.000000 3.197225 - 8 1 0 3.343536 0.000000 -0.529240 - 9 6 0 3.676705 0.000000 2.152954 - 10 6 0 4.875344 0.000000 1.545908 - 11 1 0 4.915049 0.000000 0.444233 - 12 1 0 3.593663 0.000000 3.248387 - 13 1 0 5.800558 0.000000 2.092325 - 14 6 0 -1.295276 0.000000 -0.747231 - 15 1 0 -1.212234 0.000000 -1.842664 - 16 6 0 -2.493915 0.000000 -0.140186 - 17 1 0 -2.533620 0.000000 0.961489 - 18 1 0 -3.419129 0.000000 -0.686602 - 19 6 0 1.189485 0.000000 -0.695253 - 20 1 0 1.199064 0.000000 -1.791502 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.398990 0.000000 - 3 C 2.421886 1.393555 0.000000 - 4 C 2.779089 2.396420 1.380430 0.000000 - 5 C 2.396420 2.770680 2.409520 1.398990 0.000000 - 6 H 2.162254 1.095143 2.160439 3.389949 3.865802 - 7 H 3.414672 2.160810 1.096292 2.155348 3.407796 - 8 H 3.389949 3.865802 3.398144 2.162254 1.095143 - 9 C 4.267534 3.763303 2.485305 1.488506 2.498342 - 10 C 5.121076 4.887121 3.724988 2.492127 2.920415 - 11 H 4.940940 5.015396 4.075083 2.706267 2.561102 - 12 H 4.851097 4.051926 2.661731 2.199147 3.453687 - 13 H 6.172977 5.851719 4.608622 3.481171 3.994778 - 14 C 1.488506 2.498342 3.781341 4.267534 3.763303 - 15 H 2.199147 3.453687 4.618697 4.851097 4.051926 - 16 C 2.492127 2.920415 4.313741 5.121076 4.887121 - 17 H 2.706267 2.561102 3.895927 4.940940 5.015396 - 18 H 3.481171 3.994778 5.388189 6.172977 5.851719 - 19 C 1.380430 2.409520 2.796229 2.421886 1.393555 - 20 H 2.155348 3.407796 3.892484 3.414672 2.160810 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.488386 0.000000 - 8 H 4.960933 4.307807 0.000000 - 9 C 4.643931 2.704114 2.702807 0.000000 - 10 C 5.850402 4.045361 2.579278 1.343592 0.000000 - 11 H 6.063269 4.638092 1.848594 2.110266 1.102390 - 12 H 4.741322 2.411841 3.785899 1.098576 2.130995 - 13 H 6.764496 4.748528 3.592987 2.124718 1.074519 - 14 C 2.702807 4.658051 4.643931 5.756011 6.582935 - 15 H 3.785899 5.579838 4.741322 6.314007 6.967140 - 16 C 2.579278 4.965213 5.850402 6.582935 7.559689 - 17 H 1.848594 4.336710 6.063269 6.323584 7.431977 - 18 H 3.592987 6.021450 6.764496 7.642901 8.589667 - 19 C 3.398144 3.892484 2.160439 3.781341 4.313741 - 20 H 4.307807 4.988755 2.488386 4.658051 4.965213 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 3.099893 0.000000 - 13 H 1.870918 2.491358 0.000000 - 14 C 6.323584 6.314007 7.642901 0.000000 - 15 H 6.540145 7.001104 8.041355 1.098576 0.000000 - 16 C 7.431977 6.967140 8.589667 1.343592 2.130995 - 17 H 7.466607 6.540145 8.410547 2.110266 3.099893 - 18 H 8.410547 8.041355 9.629386 2.124718 2.491358 - 19 C 3.895927 4.618697 5.388189 2.485305 2.661731 - 20 H 4.336710 5.579838 6.021450 2.704114 2.411841 - 16 17 18 19 20 - 16 C 0.000000 - 17 H 1.102390 0.000000 - 18 H 1.074519 1.870918 0.000000 - 19 C 3.724988 4.075083 4.608622 0.000000 - 20 H 4.045361 4.638092 4.748528 1.096292 0.000000 - Stoichiometry C10H10 - Framework group C2H[SGH(C10H10)] - Deg. of freedom 19 - Full point group C2H - Largest Abelian subgroup C2H NOp 4 - Largest concise Abelian subgroup C2 NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.246053 1.367586 0.000000 - 2 6 0 1.066679 0.883947 0.000000 - 3 6 0 1.310116 -0.488180 0.000000 - 4 6 0 0.246053 -1.367586 0.000000 - 5 6 0 -1.066679 -0.883947 0.000000 - 6 1 0 1.904857 1.588784 0.000000 - 7 1 0 2.341040 -0.861075 0.000000 - 8 1 0 -1.904857 -1.588784 0.000000 - 9 6 0 0.493282 -2.835417 0.000000 - 10 6 0 -0.493282 -3.747519 0.000000 - 11 1 0 -1.539786 -3.400972 0.000000 - 12 1 0 1.549031 -3.139166 0.000000 - 13 1 0 -0.303385 -4.805125 0.000000 - 14 6 0 -0.493282 2.835417 0.000000 - 15 1 0 -1.549031 3.139166 0.000000 - 16 6 0 0.493282 3.747519 0.000000 - 17 1 0 1.539786 3.400972 0.000000 - 18 1 0 0.303385 4.805125 0.000000 - 19 6 0 -1.310116 0.488180 0.000000 - 20 1 0 -2.341040 0.861075 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 4.6206858 0.7260311 0.6274433 - Leave Link 202 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) - Standard basis: STO-3G (5D, 7F) - There are 25 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of BG symmetry. - There are 5 symmetry adapted basis functions of AU symmetry. - There are 25 symmetry adapted basis functions of BU symmetry. - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions - 35 alpha electrons 35 beta electrons - nuclear repulsion energy 453.8137094321 Hartrees. - IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 - IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 - NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F - Leave Link 301 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 60 RedAO= T NBF= 25 5 5 25 - NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 - Precomputing XC quadrature grid using - IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. - NRdTot= 1258 NPtTot= 159804 NUsed= 168691 NTot= 168723 - NSgBfM= 59 59 59 59. - Leave Link 302 at Sun Apr 7 14:58:51 2024, MaxMem= 6291456 cpu: 0.3 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Apr 7 14:58:51 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) - Initial guess read from the read-write file: - Guess basis will be translated and rotated to current coordinates. - Initial guess orbital symmetries: - Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) - (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) - (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) - (AG) (BG) (AU) (BG) (BG) - Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) - (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) - (AG) (AG) (BU) (AG) (BU) - The electronic state of the initial guess is 1-AG. - Generating alternative initial guess. - Harris functional with IExCor= 402 diagonalized for initial guess. - ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 - HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Harris En= -382.324738196263 - Leave Link 401 at Sun Apr 7 14:58:51 2024, MaxMem= 6291456 cpu: 0.1 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) - Closed shell SCF: - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - 168690 words used for storage of precomputed grid. - Keep R1 integrals in memory in canonical form, NReq= 3555743. - IEnd= 199308 IEndB= 199308 NGot= 6291456 MDV= 4437070 - LenX= 4437070 - Symmetry not used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -382.297562494412 - DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.297562494412 IErMin= 1 ErrMin= 1.20D-03 - ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.198 Goal= None Shift= 0.000 - GapD= 0.198 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. - RMSDP=3.38D-04 MaxDP=3.84D-03 OVMax= 1.22D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -382.297736640020 Delta-E= -0.000174145608 Rises=F Damp=F - DIIS: error= 2.04D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -382.297736640020 IErMin= 2 ErrMin= 2.04D-04 - ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 1.01D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 - Coeff-Com: 0.102D-02 0.999D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.101D-02 0.999D+00 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=8.10D-05 MaxDP=1.08D-03 DE=-1.74D-04 OVMax= 6.39D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -382.297736994451 Delta-E= -0.000000354432 Rises=F Damp=F - DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.297736994451 IErMin= 2 ErrMin= 2.04D-04 - ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 3.38D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 - Coeff-Com: -0.302D-01 0.524D+00 0.507D+00 - Coeff-En: 0.000D+00 0.478D+00 0.522D+00 - Coeff: -0.302D-01 0.524D+00 0.507D+00 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=4.04D-05 MaxDP=6.56D-04 DE=-3.54D-07 OVMax= 4.04D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -382.297741254207 Delta-E= -0.000004259756 Rises=F Damp=F - DIIS: error= 2.28D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.297741254207 IErMin= 4 ErrMin= 2.28D-05 - ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 3.38D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-01 0.176D+00 0.194D+00 0.642D+00 - Coeff: -0.115D-01 0.176D+00 0.194D+00 0.642D+00 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=5.94D-06 MaxDP=8.03D-05 DE=-4.26D-06 OVMax= 8.27D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -382.297745550330 Delta-E= -0.000004296123 Rises=F Damp=F - DIIS: error= 8.43D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.297745550330 IErMin= 1 ErrMin= 8.43D-06 - ErrMax= 8.43D-06 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.87D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=5.94D-06 MaxDP=8.03D-05 DE=-4.30D-06 OVMax= 6.15D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -382.297745546979 Delta-E= 0.000000003351 Rises=F Damp=F - DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -382.297745550330 IErMin= 1 ErrMin= 8.43D-06 - ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 4.87D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.559D+00 0.441D+00 - Coeff: 0.559D+00 0.441D+00 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=2.16D-06 MaxDP=4.55D-05 DE= 3.35D-09 OVMax= 4.46D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -382.297745556759 Delta-E= -0.000000009779 Rises=F Damp=F - DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.297745556759 IErMin= 3 ErrMin= 3.20D-06 - ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 4.87D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.234D+00 0.242D+00 0.525D+00 - Coeff: 0.234D+00 0.242D+00 0.525D+00 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=4.69D-07 MaxDP=1.07D-05 DE=-9.78D-09 OVMax= 6.88D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -382.297745557191 Delta-E= -0.000000000432 Rises=F Damp=F - DIIS: error= 7.19D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.297745557191 IErMin= 4 ErrMin= 7.19D-07 - ErrMax= 7.19D-07 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 3.91D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.646D-02 0.408D-01 0.253D+00 0.700D+00 - Coeff: 0.646D-02 0.408D-01 0.253D+00 0.700D+00 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=1.39D-07 MaxDP=2.26D-06 DE=-4.32D-10 OVMax= 1.68D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -382.297745557229 Delta-E= -0.000000000037 Rises=F Damp=F - DIIS: error= 2.40D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -382.297745557229 IErMin= 5 ErrMin= 2.40D-07 - ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 3.50D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.825D-02 0.102D-01 0.102D+00 0.371D+00 0.525D+00 - Coeff: -0.825D-02 0.102D-01 0.102D+00 0.371D+00 0.525D+00 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=4.43D-08 MaxDP=5.78D-07 DE=-3.73D-11 OVMax= 5.59D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -382.297745557232 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 9.69D-09 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -382.297745557232 IErMin= 6 ErrMin= 9.69D-09 - ErrMax= 9.69D-09 EMaxC= 1.00D-01 BMatC= 1.06D-14 BMatP= 3.56D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.983D-03 0.790D-03 0.482D-02 0.239D-01 0.663D-01 0.905D+00 - Coeff: -0.983D-03 0.790D-03 0.482D-02 0.239D-01 0.663D-01 0.905D+00 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=2.44D-09 MaxDP=2.74D-08 DE=-2.96D-12 OVMax= 7.51D-09 - - SCF Done: E(RB+HF-LYP) = -382.297745557 A.U. after 10 cycles - Convg = 0.2437D-08 -V/T = 2.0163 - S**2 = 0.0000 - KE= 3.761738643477D+02 PE=-1.792338132680D+03 EE= 5.800528133429D+02 - Leave Link 502 at Sun Apr 7 14:58:53 2024, MaxMem= 6291456 cpu: 2.2 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sun Apr 7 14:58:53 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Apr 7 14:58:53 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) - Compute integral first derivatives, UseDBF=F. - Integral derivatives from FoFDir, PRISM(SPDF). - Petite list used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. - Leave Link 703 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.7 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) - Dipole =-7.99360578D-15-7.10542736D-15-1.76472517D-32 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.037838654 0.000000000 -0.001207869 - 2 6 -0.001661072 0.000000000 0.017521503 - 3 6 -0.028876094 0.000000000 0.018289378 - 4 6 0.037838654 0.000000000 0.001207869 - 5 6 0.001661072 0.000000000 -0.017521503 - 6 1 0.001605096 0.000000000 0.001755468 - 7 1 0.001127264 0.000000000 0.001219225 - 8 1 -0.001605096 0.000000000 -0.001755468 - 9 6 0.008562547 0.000000000 0.001761204 - 10 6 -0.017409816 0.000000000 -0.010135851 - 11 1 0.008007155 0.000000000 0.007734835 - 12 1 0.001348300 0.000000000 0.001031250 - 13 1 0.015994014 0.000000000 0.007898639 - 14 6 -0.008562547 0.000000000 -0.001761204 - 15 1 -0.001348300 0.000000000 -0.001031250 - 16 6 0.017409816 0.000000000 0.010135851 - 17 1 -0.008007155 0.000000000 -0.007734835 - 18 1 -0.015994014 0.000000000 -0.007898639 - 19 6 0.028876094 0.000000000 -0.018289378 - 20 1 -0.001127264 0.000000000 -0.001219225 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.037838654 RMS 0.011324026 - Leave Link 716 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Internal Forces: Max 0.042888419 RMS 0.010611172 - Search for a local minimum. - Step number 3 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Update second derivatives using D2CorX and points 1 2 3 - Trust test= 9.30D-01 RLast= 5.00D-02 DXMaxT set to 7.07D-02 - Maximum step size ( 0.071) exceeded in linear search. - -- Step size scaled by 0.980 - Quartic linear search produced a step of 1.41359. - Iteration 1 RMS(Cart)= 0.01751228 RMS(Int)= 0.00016031 - Iteration 2 RMS(Cart)= 0.00018287 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.64371 0.02410 0.01683 0.00000 0.01683 2.66053 - R2 2.81287 0.01844 0.00453 0.00000 0.00453 2.81740 - R3 2.60863 0.04289 0.03290 0.00000 0.03290 2.64153 - R4 2.63344 0.01395 0.00983 0.00000 0.00983 2.64327 - R5 2.06952 -0.00053 0.00063 0.00000 0.00063 2.07015 - R6 2.60863 0.04289 0.03290 0.00000 0.03290 2.64153 - R7 2.07169 0.00121 0.00064 0.00000 0.00064 2.07233 - R8 2.64371 0.02410 0.01683 0.00000 0.01683 2.66053 - R9 2.81287 0.01844 0.00453 0.00000 0.00453 2.81740 - R10 2.06952 -0.00053 0.00063 0.00000 0.00063 2.07015 - R11 2.63344 0.01395 0.00983 0.00000 0.00983 2.64327 - R12 2.53902 0.00340 0.00149 0.00000 0.00149 2.54051 - R13 2.07601 0.00093 0.00059 0.00000 0.00059 2.07660 - R14 2.08322 -0.00744 -0.00206 0.00000 -0.00206 2.08115 - R15 2.03055 0.01779 0.00953 0.00000 0.00953 2.04008 - R16 2.07601 0.00093 0.00059 0.00000 0.00059 2.07660 - R17 2.53902 0.00340 0.00149 0.00000 0.00149 2.54051 - R18 2.08322 -0.00744 -0.00206 0.00000 -0.00206 2.08115 - R19 2.03055 0.01779 0.00953 0.00000 0.00953 2.04008 - R20 2.07169 0.00121 0.00064 0.00000 0.00064 2.07233 - A1 2.09065 0.02064 -0.00570 0.00000 -0.00570 2.08495 - A2 2.09793 -0.01268 0.00366 0.00000 0.00366 2.10160 - A3 2.09460 -0.00797 0.00203 0.00000 0.00203 2.09663 - A4 2.09938 0.00290 0.00024 0.00000 0.00024 2.09962 - A5 2.08941 0.00095 -0.00482 0.00000 -0.00482 2.08458 - A6 2.09440 -0.00385 0.00458 0.00000 0.00458 2.09899 - A7 2.08588 0.00978 -0.00391 0.00000 -0.00391 2.08197 - A8 2.09345 -0.00371 0.00070 0.00000 0.00070 2.09415 - A9 2.10386 -0.00607 0.00321 0.00000 0.00321 2.10706 - A10 2.09793 -0.01268 0.00366 0.00000 0.00366 2.10160 - A11 2.09460 -0.00797 0.00203 0.00000 0.00203 2.09663 - A12 2.09065 0.02064 -0.00570 0.00000 -0.00570 2.08495 - A13 2.08941 0.00095 -0.00482 0.00000 -0.00482 2.08458 - A14 2.09938 0.00290 0.00024 0.00000 0.00024 2.09962 - A15 2.09440 -0.00385 0.00458 0.00000 0.00458 2.09899 - A16 2.15013 0.02205 -0.01372 0.00000 -0.01372 2.13641 - A17 2.01781 -0.00955 0.00393 0.00000 0.00393 2.02174 - A18 2.11525 -0.01250 0.00979 0.00000 0.00979 2.12504 - A19 2.07561 0.01060 -0.01801 0.00000 -0.01801 2.05760 - A20 2.13933 -0.00394 0.00651 0.00000 0.00651 2.14584 - A21 2.06824 -0.00665 0.01150 0.00000 0.01150 2.07974 - A22 2.01781 -0.00955 0.00393 0.00000 0.00393 2.02174 - A23 2.15013 0.02205 -0.01372 0.00000 -0.01372 2.13641 - A24 2.11525 -0.01250 0.00979 0.00000 0.00979 2.12504 - A25 2.07561 0.01060 -0.01801 0.00000 -0.01801 2.05760 - A26 2.13933 -0.00394 0.00651 0.00000 0.00651 2.14584 - A27 2.06824 -0.00665 0.01150 0.00000 0.01150 2.07974 - A28 2.08588 0.00978 -0.00391 0.00000 -0.00391 2.08197 - A29 2.10386 -0.00607 0.00321 0.00000 0.00321 2.10706 - A30 2.09345 -0.00371 0.00070 0.00000 0.00070 2.09415 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.042888 0.000450 NO - RMS Force 0.010611 0.000300 NO - Maximum Displacement 0.067995 0.001800 NO - RMS Displacement 0.017565 0.001200 NO - Predicted change in Energy=-1.180981D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.009032 0.000000 -0.011748 - 2 6 0 -0.022635 0.000000 1.396080 - 3 6 0 1.178180 0.000000 2.113411 - 4 6 0 2.390461 0.000000 1.417471 - 5 6 0 2.404064 0.000000 0.009643 - 6 1 0 -0.981831 0.000000 1.925237 - 7 1 0 1.161590 0.000000 3.209913 - 8 1 0 3.363260 0.000000 -0.519514 - 9 6 0 3.681457 0.000000 2.163210 - 10 6 0 4.873069 0.000000 1.540782 - 11 1 0 4.879067 0.000000 0.439500 - 12 1 0 3.601439 0.000000 3.259181 - 13 1 0 5.812929 0.000000 2.071931 - 14 6 0 -1.300028 0.000000 -0.757487 - 15 1 0 -1.220010 0.000000 -1.853459 - 16 6 0 -2.491640 0.000000 -0.135059 - 17 1 0 -2.497638 0.000000 0.966223 - 18 1 0 -3.431500 0.000000 -0.666208 - 19 6 0 1.203249 0.000000 -0.707688 - 20 1 0 1.219839 0.000000 -1.804191 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.407894 0.000000 - 3 C 2.434291 1.398757 0.000000 - 4 C 2.792889 2.413191 1.397840 0.000000 - 5 C 2.413191 2.794830 2.434878 1.407894 0.000000 - 6 H 2.167544 1.095474 2.168192 3.410304 3.890217 - 7 H 3.427748 2.166190 1.096628 2.173240 3.432998 - 8 H 3.410304 3.890217 3.421529 2.167544 1.095474 - 9 C 4.283707 3.782695 2.503771 1.490905 2.503914 - 10 C 5.123013 4.897842 3.738998 2.485669 2.905232 - 11 H 4.908883 4.994170 4.061840 2.673872 2.512054 - 12 H 4.871805 4.074931 2.680480 2.204170 3.463121 - 13 H 6.183603 5.874571 4.634934 3.484481 3.984142 - 14 C 1.490905 2.503914 3.792568 4.283707 3.782695 - 15 H 2.204170 3.463121 4.635447 4.871805 4.074931 - 16 C 2.485669 2.905232 4.303859 5.123013 4.897842 - 17 H 2.673872 2.512054 3.850673 4.908883 4.994170 - 18 H 3.484481 3.984142 5.382883 6.183603 5.874571 - 19 C 1.397840 2.434878 2.821210 2.434291 1.398757 - 20 H 2.173240 3.432998 3.917823 3.427748 2.166190 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.498929 0.000000 - 8 H 4.985641 4.330817 0.000000 - 9 C 4.669356 2.728611 2.701529 0.000000 - 10 C 5.867509 4.069530 2.554280 1.344380 0.000000 - 11 H 6.046283 4.636252 1.793705 2.098916 1.101299 - 12 H 4.773445 2.440347 3.786194 1.098888 2.137741 - 13 H 6.796343 4.788523 3.566015 2.133426 1.079562 - 14 C 2.701529 4.669029 4.669356 5.774570 6.587045 - 15 H 3.786194 5.595512 4.773445 6.337034 6.974704 - 16 C 2.554280 4.953275 5.867509 6.587045 7.552972 - 17 H 1.793705 4.292330 6.046283 6.293965 7.393067 - 18 H 3.566015 6.010057 6.796343 7.655048 8.592827 - 19 C 3.421529 3.917823 2.168192 3.792568 4.303859 - 20 H 4.330817 5.014442 2.498929 4.669029 4.953275 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 3.095632 0.000000 - 13 H 1.880672 2.510030 0.000000 - 14 C 6.293965 6.337034 7.655048 0.000000 - 15 H 6.515858 7.027479 8.054248 1.098888 0.000000 - 16 C 7.393067 6.974704 8.592827 1.344380 2.137741 - 17 H 7.395486 6.515858 8.383800 2.098916 3.095632 - 18 H 8.383800 8.054248 9.641414 2.133426 2.510030 - 19 C 3.850673 4.635447 5.382883 2.503771 2.680480 - 20 H 4.292330 5.595512 6.010057 2.728611 2.440347 - 16 17 18 19 20 - 16 C 0.000000 - 17 H 1.101299 0.000000 - 18 H 1.079562 1.880672 0.000000 - 19 C 3.738998 4.061840 4.634934 0.000000 - 20 H 4.069530 4.636252 4.788523 1.096628 0.000000 - Stoichiometry C10H10 - Framework group C2H[SGH(C10H10)] - Deg. of freedom 19 - Full point group C2H - Largest Abelian subgroup C2H NOp 4 - Largest concise Abelian subgroup C2 NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.001788 1.396444 0.000000 - 2 6 0 1.217367 0.686139 0.000000 - 3 6 0 1.217367 -0.712618 0.000000 - 4 6 0 -0.001788 -1.396444 0.000000 - 5 6 0 -1.217367 -0.686139 0.000000 - 6 1 0 2.163550 1.238227 0.000000 - 7 1 0 2.167209 -1.260699 0.000000 - 8 1 0 -2.163550 -1.238227 0.000000 - 9 6 0 -0.023647 -2.887188 0.000000 - 10 6 0 -1.169094 -3.590970 0.000000 - 11 1 0 -2.117607 -3.031344 0.000000 - 12 1 0 0.958266 -3.380546 0.000000 - 13 1 0 -1.195101 -4.670219 0.000000 - 14 6 0 0.023647 2.887188 0.000000 - 15 1 0 -0.958266 3.380546 0.000000 - 16 6 0 1.169094 3.590970 0.000000 - 17 1 0 2.117607 3.031344 0.000000 - 18 1 0 1.195101 4.670219 0.000000 - 19 6 0 -1.217367 0.712618 0.000000 - 20 1 0 -2.167209 1.260699 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 4.5426053 0.7250636 0.6252629 - Leave Link 202 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) - Standard basis: STO-3G (5D, 7F) - There are 25 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of BG symmetry. - There are 5 symmetry adapted basis functions of AU symmetry. - There are 25 symmetry adapted basis functions of BU symmetry. - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions - 35 alpha electrons 35 beta electrons - nuclear repulsion energy 452.3264025032 Hartrees. - IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 - IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 - NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F - Leave Link 301 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 60 RedAO= T NBF= 25 5 5 25 - NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 - Precomputing XC quadrature grid using - IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. - NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 - NSgBfM= 59 59 59 59. - Leave Link 302 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.3 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) - Initial guess read from the read-write file: - Guess basis will be translated and rotated to current coordinates. - Initial guess orbital symmetries: - Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) - (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) - (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) - (AG) (BG) (AU) (BG) (BG) - Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) - (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) - (AG) (AG) (BU) (AG) (BU) - The electronic state of the initial guess is 1-AG. - Generating alternative initial guess. - Harris functional with IExCor= 402 diagonalized for initial guess. - ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 - HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Harris En= -382.334593945612 - Leave Link 401 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.1 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) - Closed shell SCF: - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - 168982 words used for storage of precomputed grid. - Keep R1 integrals in memory in canonical form, NReq= 3556035. - IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 - LenX= 4436778 - Symmetry not used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -382.222585515634 - DIIS: error= 2.23D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.222585515634 IErMin= 1 ErrMin= 2.23D-02 - ErrMax= 2.23D-02 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 3.85D-02 - IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=9.56D-03 MaxDP=7.26D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -382.215704707275 Delta-E= 0.006880808359 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -382.222585515634 IErMin= 2 ErrMin= 2.06D-02 - ErrMax= 2.06D-02 EMaxC= 1.00D+00 BMatC= 5.71D-02 BMatP= 3.85D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.598D+00 0.402D+00 - Coeff: 0.598D+00 0.402D+00 - Gap= 0.194 Goal= None Shift= 0.000 - RMSDP=7.08D-03 MaxDP=5.37D-02 DE= 6.88D-03 OVMax= 7.55D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -382.294587346207 Delta-E= -0.078882638932 Rises=F Damp=F - DIIS: error= 5.25D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.294587346207 IErMin= 3 ErrMin= 5.25D-03 - ErrMax= 5.25D-03 EMaxC= 1.00D+00 BMatC= 3.08D-03 BMatP= 3.85D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.309D-01 0.187D+00 0.844D+00 - Coeff: -0.309D-01 0.187D+00 0.844D+00 - Gap= 0.194 Goal= None Shift= 0.000 - RMSDP=1.54D-03 MaxDP=1.86D-02 DE=-7.89D-02 OVMax= 1.20D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -382.298643563930 Delta-E= -0.004056217723 Rises=F Damp=F - DIIS: error= 2.58D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.298643563930 IErMin= 4 ErrMin= 2.58D-03 - ErrMax= 2.58D-03 EMaxC= 1.00D+00 BMatC= 2.90D-04 BMatP= 3.08D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.187D-01 0.949D-01 0.455D+00 0.469D+00 - Coeff: -0.187D-01 0.949D-01 0.455D+00 0.469D+00 - Gap= 0.194 Goal= None Shift= 0.000 - RMSDP=4.55D-04 MaxDP=1.14D-02 DE=-4.06D-03 OVMax= 8.97D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -382.298963724413 Delta-E= -0.000320160483 Rises=F Damp=F - DIIS: error= 9.59D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -382.298963724413 IErMin= 5 ErrMin= 9.59D-04 - ErrMax= 9.59D-04 EMaxC= 1.00D+00 BMatC= 3.51D-05 BMatP= 2.90D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-02 0.113D-02 0.181D-01 0.263D+00 0.719D+00 - Coeff: -0.101D-02 0.113D-02 0.181D-01 0.263D+00 0.719D+00 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=1.24D-04 MaxDP=3.09D-03 DE=-3.20D-04 OVMax= 2.70D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -382.299008017858 Delta-E= -0.000044293445 Rises=F Damp=F - DIIS: error= 1.12D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -382.299008017858 IErMin= 6 ErrMin= 1.12D-04 - ErrMax= 1.12D-04 EMaxC= 1.00D+00 BMatC= 5.16D-07 BMatP= 3.51D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.389D-03-0.113D-03 0.626D-02 0.137D+00 0.383D+00 0.474D+00 - Coeff: -0.389D-03-0.113D-03 0.626D-02 0.137D+00 0.383D+00 0.474D+00 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=2.98D-04 DE=-4.43D-05 OVMax= 1.58D-04 - - Cycle 7 Pass 0 IDiag 1: - E= -382.299008652836 Delta-E= -0.000000634978 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -382.299008652836 IErMin= 7 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 EMaxC= 1.00D+00 BMatC= 6.74D-09 BMatP= 5.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.372D-04-0.855D-04 0.474D-03 0.185D-01 0.492D-01 0.131D+00 - Coeff-Com: 0.801D+00 - Coeff: -0.372D-04-0.855D-04 0.474D-03 0.185D-01 0.492D-01 0.131D+00 - Coeff: 0.801D+00 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=2.04D-06 MaxDP=2.68D-05 DE=-6.35D-07 OVMax= 1.94D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -382.298978927376 Delta-E= 0.000029725460 Rises=F Damp=F - DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.298978927376 IErMin= 1 ErrMin= 1.00D-05 - ErrMax= 1.00D-05 EMaxC= 1.00D+00 BMatC= 3.01D-09 BMatP= 3.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=2.04D-06 MaxDP=2.68D-05 DE= 2.97D-05 OVMax= 1.02D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -382.298978932232 Delta-E= -0.000000004856 Rises=F Damp=F - DIIS: error= 2.97D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -382.298978932232 IErMin= 2 ErrMin= 2.97D-06 - ErrMax= 2.97D-06 EMaxC= 1.00D+00 BMatC= 6.26D-10 BMatP= 3.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.248D+00 0.752D+00 - Coeff: 0.248D+00 0.752D+00 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=9.97D-07 MaxDP=1.19D-05 DE=-4.86D-09 OVMax= 1.79D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -382.298978932784 Delta-E= -0.000000000552 Rises=F Damp=F - DIIS: error= 2.37D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.298978932784 IErMin= 3 ErrMin= 2.37D-06 - ErrMax= 2.37D-06 EMaxC= 1.00D+00 BMatC= 2.73D-10 BMatP= 6.26D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.391D-02 0.392D+00 0.604D+00 - Coeff: 0.391D-02 0.392D+00 0.604D+00 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=4.46D-07 MaxDP=8.77D-06 DE=-5.52D-10 OVMax= 8.54D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -382.298978933104 Delta-E= -0.000000000320 Rises=F Damp=F - DIIS: error= 1.08D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.298978933104 IErMin= 4 ErrMin= 1.08D-06 - ErrMax= 1.08D-06 EMaxC= 1.00D+00 BMatC= 4.43D-11 BMatP= 2.73D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-01 0.203D+00 0.377D+00 0.434D+00 - Coeff: -0.138D-01 0.203D+00 0.377D+00 0.434D+00 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=1.37D-07 MaxDP=3.18D-06 DE=-3.20D-10 OVMax= 2.16D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -382.298978933159 Delta-E= -0.000000000055 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -382.298978933159 IErMin= 5 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 EMaxC= 1.00D+00 BMatC= 7.85D-13 BMatP= 4.43D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.717D-02 0.936D-01 0.176D+00 0.231D+00 0.506D+00 - Coeff: -0.717D-02 0.936D-01 0.176D+00 0.231D+00 0.506D+00 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=2.13D-08 MaxDP=3.67D-07 DE=-5.51D-11 OVMax= 2.85D-07 - - Cycle 13 Pass 1 IDiag 1: - E= -382.298978933158 Delta-E= 0.000000000001 Rises=F Damp=F - DIIS: error= 2.33D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 5 EnMin= -382.298978933159 IErMin= 6 ErrMin= 2.33D-08 - ErrMax= 2.33D-08 EMaxC= 1.00D+00 BMatC= 2.85D-14 BMatP= 7.85D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.243D-03 0.785D-03 0.999D-03 0.152D-01 0.171D+00 0.813D+00 - Coeff: -0.243D-03 0.785D-03 0.999D-03 0.152D-01 0.171D+00 0.813D+00 - Gap= 0.195 Goal= None Shift= 0.000 - RMSDP=3.83D-09 MaxDP=4.96D-08 DE= 6.82D-13 OVMax= 5.96D-08 - - SCF Done: E(RB+HF-LYP) = -382.298978933 A.U. after 13 cycles - Convg = 0.3828D-08 -V/T = 2.0166 - S**2 = 0.0000 - KE= 3.760687349894D+02 PE=-1.789363607629D+03 EE= 5.786694912028D+02 - Leave Link 502 at Sun Apr 7 14:58:57 2024, MaxMem= 6291456 cpu: 2.5 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sun Apr 7 14:58:57 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Apr 7 14:58:57 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) - Compute integral first derivatives, UseDBF=F. - Integral derivatives from FoFDir, PRISM(SPDF). - Petite list used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. - Leave Link 703 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.7 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) - Dipole =-9.76996262D-15-4.44089210D-14-2.92356745D-31 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.023638993 0.000000000 -0.003146160 - 2 6 0.005431823 0.000000000 0.010517468 - 3 6 -0.018160765 0.000000000 0.004878983 - 4 6 0.023638993 0.000000000 0.003146160 - 5 6 -0.005431823 0.000000000 -0.010517468 - 6 1 0.002667470 0.000000000 0.002404917 - 7 1 0.001726692 0.000000000 0.001051901 - 8 1 -0.002667470 0.000000000 -0.002404917 - 9 6 0.006913640 0.000000000 0.000546852 - 10 6 -0.015383139 0.000000000 -0.005813006 - 11 1 0.010769303 0.000000000 0.007303899 - 12 1 0.001600867 0.000000000 0.000682471 - 13 1 0.012188100 0.000000000 0.005091828 - 14 6 -0.006913640 0.000000000 -0.000546852 - 15 1 -0.001600867 0.000000000 -0.000682471 - 16 6 0.015383139 0.000000000 0.005813006 - 17 1 -0.010769303 0.000000000 -0.007303899 - 18 1 -0.012188100 0.000000000 -0.005091828 - 19 6 0.018160765 0.000000000 -0.004878983 - 20 1 -0.001726692 0.000000000 -0.001051901 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.023638993 RMS 0.007626240 - Leave Link 716 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Internal Forces: Max 0.027553655 RMS 0.009434396 - Search for a local minimum. - Step number 4 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Update second derivatives using D2CorX and points 1 2 3 4 - Eigenvalues --- 0.00953 0.00953 0.01901 0.01952 0.01952 - Eigenvalues --- 0.01958 0.02215 0.02216 0.02216 0.02322 - Eigenvalues --- 0.02385 0.02408 0.02429 0.02844 0.02844 - Eigenvalues --- 0.02844 0.02844 0.15469 0.15973 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16131 0.21934 0.22000 0.22986 - Eigenvalues --- 0.23047 0.24166 0.25000 0.30884 0.33293 - Eigenvalues --- 0.33312 0.33871 0.33873 0.33908 0.34122 - Eigenvalues --- 0.34129 0.34236 0.34250 0.37230 0.37572 - Eigenvalues --- 0.42864 0.43225 0.44678 0.47051 0.49041 - Eigenvalues --- 0.49632 0.55930 0.56553 0.611031000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.88368012D-02. - Quartic linear search produced a step of 0.01347. - Maximum step size ( 0.071) exceeded in Quadratic search. - -- Step size scaled by 0.324 - Iteration 1 RMS(Cart)= 0.03621496 RMS(Int)= 0.00031995 - Iteration 2 RMS(Cart)= 0.00039599 RMS(Int)= 0.00000003 - Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.66053 0.01475 0.00023 0.00884 0.00906 2.66960 - R2 2.81740 0.01784 0.00006 0.00751 0.00757 2.82497 - R3 2.64153 0.02281 0.00044 0.01474 0.01518 2.65672 - R4 2.64327 0.00754 0.00013 0.00331 0.00344 2.64671 - R5 2.07015 -0.00117 0.00001 0.00083 0.00084 2.07098 - R6 2.64153 0.02281 0.00044 0.01474 0.01518 2.65672 - R7 2.07233 0.00103 0.00001 0.00125 0.00126 2.07359 - R8 2.66053 0.01475 0.00023 0.00884 0.00906 2.66960 - R9 2.81740 0.01784 0.00006 0.00751 0.00757 2.82497 - R10 2.07015 -0.00117 0.00001 0.00083 0.00084 2.07098 - R11 2.64327 0.00754 0.00013 0.00331 0.00344 2.64671 - R12 2.54051 0.00367 0.00002 0.00111 0.00113 2.54164 - R13 2.07660 0.00056 0.00001 0.00086 0.00086 2.07746 - R14 2.08115 -0.00725 -0.00003 -0.00437 -0.00440 2.07675 - R15 2.04008 0.01312 0.00013 0.00973 0.00986 2.04994 - R16 2.07660 0.00056 0.00001 0.00086 0.00086 2.07746 - R17 2.54051 0.00367 0.00002 0.00111 0.00113 2.54164 - R18 2.08115 -0.00725 -0.00003 -0.00437 -0.00440 2.07675 - R19 2.04008 0.01312 0.00013 0.00973 0.00986 2.04994 - R20 2.07233 0.00103 0.00001 0.00125 0.00126 2.07359 - A1 2.08495 0.02538 -0.00008 0.02071 0.02063 2.10559 - A2 2.10160 -0.01476 0.00005 -0.01349 -0.01344 2.08815 - A3 2.09663 -0.01063 0.00003 -0.00722 -0.00719 2.08944 - A4 2.09962 0.00367 0.00000 0.00403 0.00403 2.10365 - A5 2.08458 0.00168 -0.00006 0.00057 0.00050 2.08509 - A6 2.09899 -0.00535 0.00006 -0.00460 -0.00454 2.09445 - A7 2.08197 0.01108 -0.00005 0.00946 0.00941 2.09138 - A8 2.09415 -0.00374 0.00001 -0.00109 -0.00108 2.09307 - A9 2.10706 -0.00735 0.00004 -0.00837 -0.00833 2.09873 - A10 2.10160 -0.01476 0.00005 -0.01349 -0.01344 2.08815 - A11 2.09663 -0.01063 0.00003 -0.00722 -0.00719 2.08944 - A12 2.08495 0.02538 -0.00008 0.02071 0.02063 2.10559 - A13 2.08458 0.00168 -0.00006 0.00057 0.00050 2.08509 - A14 2.09962 0.00367 0.00000 0.00403 0.00403 2.10365 - A15 2.09899 -0.00535 0.00006 -0.00460 -0.00454 2.09445 - A16 2.13641 0.02755 -0.00018 0.02091 0.02072 2.15713 - A17 2.02174 -0.01207 0.00005 -0.00895 -0.00889 2.01284 - A18 2.12504 -0.01549 0.00013 -0.01196 -0.01183 2.11321 - A19 2.05760 0.01393 -0.00024 0.01809 0.01785 2.07545 - A20 2.14584 -0.00537 0.00009 -0.00723 -0.00714 2.13870 - A21 2.07974 -0.00856 0.00015 -0.01086 -0.01070 2.06904 - A22 2.02174 -0.01207 0.00005 -0.00895 -0.00889 2.01284 - A23 2.13641 0.02755 -0.00018 0.02091 0.02072 2.15713 - A24 2.12504 -0.01549 0.00013 -0.01196 -0.01183 2.11321 - A25 2.05760 0.01393 -0.00024 0.01809 0.01785 2.07545 - A26 2.14584 -0.00537 0.00009 -0.00723 -0.00714 2.13870 - A27 2.07974 -0.00856 0.00015 -0.01086 -0.01070 2.06904 - A28 2.08197 0.01108 -0.00005 0.00946 0.00941 2.09138 - A29 2.10706 -0.00735 0.00004 -0.00837 -0.00833 2.09873 - A30 2.09415 -0.00374 0.00001 -0.00109 -0.00108 2.09307 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.027554 0.000450 NO - RMS Force 0.009434 0.000300 NO - Maximum Displacement 0.154243 0.001800 NO - RMS Displacement 0.036296 0.001200 NO - Predicted change in Energy=-5.166410D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.029875 0.000000 -0.000495 - 2 6 0 -0.017031 0.000000 1.412137 - 3 6 0 1.195791 0.000000 2.112623 - 4 6 0 2.411304 0.000000 1.406218 - 5 6 0 2.398460 0.000000 -0.006414 - 6 1 0 -0.966242 0.000000 1.959889 - 7 1 0 1.194158 0.000000 3.209917 - 8 1 0 3.347671 0.000000 -0.554167 - 9 6 0 3.704362 0.000000 2.156392 - 10 6 0 4.910272 0.000000 1.560789 - 11 1 0 4.960689 0.000000 0.462976 - 12 1 0 3.612504 0.000000 3.251892 - 13 1 0 5.838384 0.000000 2.122356 - 14 6 0 -1.322933 0.000000 -0.750669 - 15 1 0 -1.231075 0.000000 -1.846170 - 16 6 0 -2.528843 0.000000 -0.155066 - 17 1 0 -2.579260 0.000000 0.942747 - 18 1 0 -3.456956 0.000000 -0.716633 - 19 6 0 1.185638 0.000000 -0.706900 - 20 1 0 1.187271 0.000000 -1.804195 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.412690 0.000000 - 3 C 2.442852 1.400577 0.000000 - 4 C 2.817481 2.428342 1.405874 0.000000 - 5 C 2.428342 2.801228 2.436540 1.412690 0.000000 - 6 H 2.172531 1.095918 2.167421 3.422627 3.897123 - 7 H 3.435841 2.167716 1.097296 2.175954 3.434404 - 8 H 3.422627 3.897123 3.426712 2.172531 1.095918 - 9 C 4.312388 3.795086 2.508953 1.494911 2.526481 - 10 C 5.180990 4.929544 3.755248 2.503743 2.960629 - 11 H 5.012039 5.067405 4.110449 2.718284 2.604870 - 12 H 4.883129 4.069180 2.671786 2.202134 3.477134 - 13 H 6.240430 5.898330 4.642604 3.501104 4.045336 - 14 C 1.494911 2.526481 3.813451 4.312388 3.795086 - 15 H 2.202134 3.477134 4.643460 4.883129 4.069180 - 16 C 2.503743 2.960629 4.360654 5.180990 4.929544 - 17 H 2.718284 2.604870 3.952166 5.012039 5.067405 - 18 H 3.501104 4.045336 5.445433 6.240430 5.898330 - 19 C 1.405874 2.436540 2.819541 2.442852 1.400577 - 20 H 2.175954 3.434404 3.916827 3.435841 2.167716 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.495977 0.000000 - 8 H 4.993028 4.336582 0.000000 - 9 C 4.674736 2.722322 2.733926 0.000000 - 10 C 5.890051 4.065603 2.629592 1.344976 0.000000 - 11 H 6.113040 4.661807 1.906936 2.108557 1.098970 - 12 H 4.757540 2.418710 3.815262 1.099345 2.131674 - 13 H 6.806566 4.769867 3.656149 2.134294 1.084781 - 14 C 2.733926 4.692759 4.674736 5.807296 6.647983 - 15 H 3.815262 5.607653 4.757540 6.354450 7.023069 - 16 C 2.629592 5.018351 5.890051 6.647983 7.634434 - 17 H 1.906936 4.402130 6.113040 6.399753 7.514989 - 18 H 3.656149 6.086925 6.806566 7.716135 8.671628 - 19 C 3.426712 3.916827 2.167421 3.813451 4.360654 - 20 H 4.336582 5.014117 2.495977 4.692759 5.018351 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 3.097686 0.000000 - 13 H 1.877203 2.496076 0.000000 - 14 C 6.399753 6.354450 7.716135 0.000000 - 15 H 6.608335 7.032105 8.107185 1.099345 0.000000 - 16 C 7.514989 7.023069 8.671628 1.344976 2.131674 - 17 H 7.555197 6.608335 8.499895 2.108557 3.097686 - 18 H 8.499895 8.107185 9.719218 2.134294 2.496076 - 19 C 3.952166 4.643460 5.445433 2.508953 2.671786 - 20 H 4.402130 5.607653 6.086925 2.722322 2.418710 - 16 17 18 19 20 - 16 C 0.000000 - 17 H 1.098970 0.000000 - 18 H 1.084781 1.877203 0.000000 - 19 C 3.755248 4.110449 4.642604 0.000000 - 20 H 4.065603 4.661807 4.769867 1.097296 0.000000 - Stoichiometry C10H10 - Framework group C2H[SGH(C10H10)] - Deg. of freedom 19 - Full point group C2H - Largest Abelian subgroup C2H NOp 4 - Largest concise Abelian subgroup C2 NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.235082 1.388987 0.000000 - 2 6 0 1.084947 0.885782 0.000000 - 3 6 0 1.320039 -0.494924 0.000000 - 4 6 0 0.235082 -1.388987 0.000000 - 5 6 0 -1.084947 -0.885782 0.000000 - 6 1 0 1.928559 1.585321 0.000000 - 7 1 0 2.349440 -0.874915 0.000000 - 8 1 0 -1.928559 -1.585321 0.000000 - 9 6 0 0.488864 -2.862199 0.000000 - 10 6 0 -0.488864 -3.785783 0.000000 - 11 1 0 -1.535712 -3.451353 0.000000 - 12 1 0 1.547953 -3.156971 0.000000 - 13 1 0 -0.285033 -4.851243 0.000000 - 14 6 0 -0.488864 2.862199 0.000000 - 15 1 0 -1.547953 3.156971 0.000000 - 16 6 0 0.488864 3.785783 0.000000 - 17 1 0 1.535712 3.451353 0.000000 - 18 1 0 0.285033 4.851243 0.000000 - 19 6 0 -1.320039 0.494924 0.000000 - 20 1 0 -2.349440 0.874915 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 4.5607672 0.7116306 0.6155798 - Leave Link 202 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) - Standard basis: STO-3G (5D, 7F) - There are 25 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of BG symmetry. - There are 5 symmetry adapted basis functions of AU symmetry. - There are 25 symmetry adapted basis functions of BU symmetry. - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions - 35 alpha electrons 35 beta electrons - nuclear repulsion energy 450.0797822045 Hartrees. - IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 - IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 - NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F - Leave Link 301 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 60 RedAO= T NBF= 25 5 5 25 - NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 - Precomputing XC quadrature grid using - IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. - NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 - NSgBfM= 59 59 59 59. - Leave Link 302 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.3 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) - Initial guess read from the read-write file: - Guess basis will be translated and rotated to current coordinates. - Initial guess orbital symmetries: - Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) - (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) - (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) - (AG) (BG) (AU) (BG) (BG) - Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) - (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) - (AG) (AG) (BU) (AG) (BU) - The electronic state of the initial guess is 1-AG. - Generating alternative initial guess. - Harris functional with IExCor= 402 diagonalized for initial guess. - ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 - HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Harris En= -382.327036547163 - Leave Link 401 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.1 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) - Closed shell SCF: - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - 168982 words used for storage of precomputed grid. - Keep R1 integrals in memory in canonical form, NReq= 3556035. - IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 - LenX= 4436778 - Symmetry not used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -382.226757981150 - DIIS: error= 2.09D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.226757981150 IErMin= 1 ErrMin= 2.09D-02 - ErrMax= 2.09D-02 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 3.85D-02 - IDIUse=3 WtCom= 7.91D-01 WtEn= 2.09D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=9.60D-03 MaxDP=7.25D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -382.221119773593 Delta-E= 0.005638207557 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 1.99D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -382.226757981150 IErMin= 2 ErrMin= 1.99D-02 - ErrMax= 1.99D-02 EMaxC= 1.00D+00 BMatC= 5.67D-02 BMatP= 3.85D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.596D+00 0.404D+00 - Coeff: 0.596D+00 0.404D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=7.10D-03 MaxDP=5.38D-02 DE= 5.64D-03 OVMax= 7.77D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -382.299381290390 Delta-E= -0.078261516797 Rises=F Damp=F - DIIS: error= 4.62D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.299381290390 IErMin= 3 ErrMin= 4.62D-03 - ErrMax= 4.62D-03 EMaxC= 1.00D+00 BMatC= 3.17D-03 BMatP= 3.85D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.293D-01 0.189D+00 0.840D+00 - Coeff: -0.293D-01 0.189D+00 0.840D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=1.59D-03 MaxDP=1.88D-02 DE=-7.83D-02 OVMax= 1.57D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -382.303301454228 Delta-E= -0.003920163838 Rises=F Damp=F - DIIS: error= 3.33D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.303301454228 IErMin= 4 ErrMin= 3.33D-03 - ErrMax= 3.33D-03 EMaxC= 1.00D+00 BMatC= 4.74D-04 BMatP= 3.17D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.202D-01 0.103D+00 0.489D+00 0.429D+00 - Coeff: -0.202D-01 0.103D+00 0.489D+00 0.429D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=5.34D-04 MaxDP=1.35D-02 DE=-3.92D-03 OVMax= 1.06D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -382.303870450049 Delta-E= -0.000568995822 Rises=F Damp=F - DIIS: error= 8.14D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -382.303870450049 IErMin= 5 ErrMin= 8.14D-04 - ErrMax= 8.14D-04 EMaxC= 1.00D+00 BMatC= 2.53D-05 BMatP= 4.74D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-02 0.162D-02 0.211D-01 0.194D+00 0.784D+00 - Coeff: -0.112D-02 0.162D-02 0.211D-01 0.194D+00 0.784D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=1.06D-04 MaxDP=2.61D-03 DE=-5.69D-04 OVMax= 2.33D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -382.303902148785 Delta-E= -0.000031698736 Rises=F Damp=F - DIIS: error= 1.08D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -382.303902148785 IErMin= 6 ErrMin= 1.08D-04 - ErrMax= 1.08D-04 EMaxC= 1.00D+00 BMatC= 6.62D-07 BMatP= 2.53D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.400D-03-0.148D-03 0.635D-02 0.101D+00 0.420D+00 0.474D+00 - Coeff: -0.400D-03-0.148D-03 0.635D-02 0.101D+00 0.420D+00 0.474D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=1.72D-05 MaxDP=3.00D-04 DE=-3.17D-05 OVMax= 2.47D-04 - - Cycle 7 Pass 0 IDiag 1: - E= -382.303902931695 Delta-E= -0.000000782910 Rises=F Damp=F - DIIS: error= 9.92D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -382.303902931695 IErMin= 7 ErrMin= 9.92D-06 - ErrMax= 9.92D-06 EMaxC= 1.00D+00 BMatC= 3.08D-09 BMatP= 6.62D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.214D-04-0.690D-04 0.208D-03 0.850D-02 0.325D-01 0.778D-01 - Coeff-Com: 0.881D+00 - Coeff: -0.214D-04-0.690D-04 0.208D-03 0.850D-02 0.325D-01 0.778D-01 - Coeff: 0.881D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=1.88D-06 MaxDP=2.12D-05 DE=-7.83D-07 OVMax= 4.82D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -382.303912810024 Delta-E= -0.000009878329 Rises=F Damp=F - DIIS: error= 4.69D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.303912810024 IErMin= 1 ErrMin= 4.69D-06 - ErrMax= 4.69D-06 EMaxC= 1.00D+00 BMatC= 1.32D-09 BMatP= 1.32D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=1.88D-06 MaxDP=2.12D-05 DE=-9.88D-06 OVMax= 7.94D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -382.303912811908 Delta-E= -0.000000001884 Rises=F Damp=F - DIIS: error= 2.22D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -382.303912811908 IErMin= 2 ErrMin= 2.22D-06 - ErrMax= 2.22D-06 EMaxC= 1.00D+00 BMatC= 4.34D-10 BMatP= 1.32D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.330D+00 0.670D+00 - Coeff: 0.330D+00 0.670D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=6.89D-07 MaxDP=7.35D-06 DE=-1.88D-09 OVMax= 9.88D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -382.303912812472 Delta-E= -0.000000000564 Rises=F Damp=F - DIIS: error= 7.06D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.303912812472 IErMin= 3 ErrMin= 7.06D-07 - ErrMax= 7.06D-07 EMaxC= 1.00D+00 BMatC= 5.10D-11 BMatP= 4.34D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.589D-03 0.246D+00 0.753D+00 - Coeff: 0.589D-03 0.246D+00 0.753D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=1.93D-07 MaxDP=2.54D-06 DE=-5.64D-10 OVMax= 2.34D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -382.303912812538 Delta-E= -0.000000000066 Rises=F Damp=F - DIIS: error= 2.95D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -382.303912812538 IErMin= 4 ErrMin= 2.95D-07 - ErrMax= 2.95D-07 EMaxC= 1.00D+00 BMatC= 4.74D-12 BMatP= 5.10D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01 0.103D+00 0.380D+00 0.528D+00 - Coeff: -0.110D-01 0.103D+00 0.380D+00 0.528D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=4.79D-08 MaxDP=7.82D-07 DE=-6.57D-11 OVMax= 5.52D-07 - - Cycle 12 Pass 1 IDiag 1: - E= -382.303912812545 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 2.83D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -382.303912812545 IErMin= 5 ErrMin= 2.83D-08 - ErrMax= 2.83D-08 EMaxC= 1.00D+00 BMatC= 6.67D-14 BMatP= 4.74D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.251D-02 0.118D-01 0.528D-01 0.143D+00 0.795D+00 - Coeff: -0.251D-02 0.118D-01 0.528D-01 0.143D+00 0.795D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=8.09D-09 MaxDP=1.35D-07 DE=-7.28D-12 OVMax= 4.95D-08 - - SCF Done: E(RB+HF-LYP) = -382.303912813 A.U. after 12 cycles - Convg = 0.8086D-08 -V/T = 2.0168 - S**2 = 0.0000 - KE= 3.759826135822D+02 PE=-1.784836926093D+03 EE= 5.764706174937D+02 - Leave Link 502 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 2.3 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) - Compute integral first derivatives, UseDBF=F. - Integral derivatives from FoFDir, PRISM(SPDF). - Petite list used in FoFDir. - MinBra= 0 MaxBra= 1 Meth= 1. - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. - Leave Link 703 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.7 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) - Dipole = 1.33226763D-14-1.40554235D-13-1.91527822D-31 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.016636855 0.000000000 -0.002654049 - 2 6 0.003795535 0.000000000 0.006543567 - 3 6 -0.012600937 0.000000000 0.002153034 - 4 6 0.016636855 0.000000000 0.002654049 - 5 6 -0.003795535 0.000000000 -0.006543567 - 6 1 0.001281488 0.000000000 0.001623331 - 7 1 0.001170418 0.000000000 0.000648873 - 8 1 -0.001281488 0.000000000 -0.001623331 - 9 6 0.004361015 0.000000000 -0.000573292 - 10 6 -0.012332842 0.000000000 -0.003854719 - 11 1 0.007686713 0.000000000 0.004423310 - 12 1 0.001305261 0.000000000 0.000531311 - 13 1 0.008157850 0.000000000 0.003434223 - 14 6 -0.004361015 0.000000000 0.000573292 - 15 1 -0.001305261 0.000000000 -0.000531311 - 16 6 0.012332842 0.000000000 0.003854719 - 17 1 -0.007686713 0.000000000 -0.004423310 - 18 1 -0.008157850 0.000000000 -0.003434223 - 19 6 0.012600937 0.000000000 -0.002153034 - 20 1 -0.001170418 0.000000000 -0.000648873 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016636855 RMS 0.005341122 - Leave Link 716 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Internal Forces: Max 0.016941624 RMS 0.005888320 - Search for a local minimum. - Step number 5 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Update second derivatives using D2CorX and points 1 2 3 4 5 - - Trust test= 9.55D-01 RLast= 7.06D-02 DXMaxT set to 1.00D-01 - Maximum step size ( 0.100) exceeded in linear search. - -- Step size scaled by 0.709 - Quartic linear search produced a step of 1.41715. - Iteration 1 RMS(Cart)= 0.05082740 RMS(Int)= 0.00063711 - Iteration 2 RMS(Cart)= 0.00080521 RMS(Int)= 0.00000012 - Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.66960 0.00888 0.01284 0.00000 0.01284 2.68244 - R2 2.82497 0.00993 0.01073 0.00000 0.01073 2.83570 - R3 2.65672 0.01500 0.02152 0.00000 0.02152 2.67823 - R4 2.64671 0.00434 0.00487 0.00000 0.00487 2.65158 - R5 2.07098 -0.00030 0.00119 0.00000 0.00119 2.07217 - R6 2.65672 0.01500 0.02152 0.00000 0.02152 2.67823 - R7 2.07359 0.00065 0.00179 0.00000 0.00179 2.07538 - R8 2.66960 0.00888 0.01284 0.00000 0.01284 2.68244 - R9 2.82497 0.00993 0.01073 0.00000 0.01073 2.83570 - R10 2.07098 -0.00030 0.00119 0.00000 0.00119 2.07217 - R11 2.64671 0.00434 0.00487 0.00000 0.00487 2.65158 - R12 2.54164 0.00138 0.00160 0.00000 0.00160 2.54323 - R13 2.07746 0.00042 0.00122 0.00000 0.00122 2.07868 - R14 2.07675 -0.00407 -0.00624 0.00000 -0.00624 2.07051 - R15 2.04994 0.00876 0.01398 0.00000 0.01398 2.06392 - R16 2.07746 0.00042 0.00122 0.00000 0.00122 2.07868 - R17 2.54164 0.00138 0.00160 0.00000 0.00160 2.54323 - R18 2.07675 -0.00407 -0.00624 0.00000 -0.00624 2.07051 - R19 2.04994 0.00876 0.01398 0.00000 0.01398 2.06392 - R20 2.07359 0.00065 0.00179 0.00000 0.00179 2.07538 - A1 2.10559 0.01514 0.02924 0.00000 0.02924 2.13483 - A2 2.08815 -0.00959 -0.01905 0.00000 -0.01905 2.06910 - A3 2.08944 -0.00555 -0.01019 0.00000 -0.01019 2.07925 - A4 2.10365 0.00211 0.00572 0.00000 0.00572 2.10937 - A5 2.08509 0.00107 0.00071 0.00000 0.00071 2.08580 - A6 2.09445 -0.00317 -0.00643 0.00000 -0.00643 2.08802 - A7 2.09138 0.00748 0.01334 0.00000 0.01334 2.10472 - A8 2.09307 -0.00253 -0.00153 0.00000 -0.00153 2.09154 - A9 2.09873 -0.00495 -0.01181 0.00000 -0.01181 2.08693 - A10 2.08815 -0.00959 -0.01905 0.00000 -0.01905 2.06910 - A11 2.08944 -0.00555 -0.01019 0.00000 -0.01019 2.07925 - A12 2.10559 0.01514 0.02924 0.00000 0.02924 2.13483 - A13 2.08509 0.00107 0.00071 0.00000 0.00071 2.08580 - A14 2.10365 0.00211 0.00572 0.00000 0.00572 2.10937 - A15 2.09445 -0.00317 -0.00643 0.00000 -0.00643 2.08802 - A16 2.15713 0.01694 0.02937 0.00000 0.02937 2.18650 - A17 2.01284 -0.00707 -0.01260 0.00000 -0.01260 2.00024 - A18 2.11321 -0.00987 -0.01676 0.00000 -0.01676 2.09645 - A19 2.07545 0.01003 0.02529 0.00000 0.02529 2.10074 - A20 2.13870 -0.00370 -0.01012 0.00000 -0.01012 2.12858 - A21 2.06904 -0.00633 -0.01517 0.00000 -0.01517 2.05387 - A22 2.01284 -0.00707 -0.01260 0.00000 -0.01260 2.00024 - A23 2.15713 0.01694 0.02937 0.00000 0.02937 2.18650 - A24 2.11321 -0.00987 -0.01676 0.00000 -0.01676 2.09645 - A25 2.07545 0.01003 0.02529 0.00000 0.02529 2.10074 - A26 2.13870 -0.00370 -0.01012 0.00000 -0.01012 2.12858 - A27 2.06904 -0.00633 -0.01517 0.00000 -0.01517 2.05387 - A28 2.09138 0.00748 0.01334 0.00000 0.01334 2.10472 - A29 2.09873 -0.00495 -0.01181 0.00000 -0.01181 2.08693 - A30 2.09307 -0.00253 -0.00153 0.00000 -0.00153 2.09154 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.016942 0.000450 NO - RMS Force 0.005888 0.000300 NO - Maximum Displacement 0.215413 0.001800 NO - RMS Displacement 0.051022 0.001200 NO - Predicted change in Energy=-3.200172D-03 - Optimization stopped. - -- Number of steps exceeded, NStep= 5 - -- Flag reset to prevent archiving. - ---------------------------- - ! Non-Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4195 -DE/DX = 0.0089 ! - ! R2 R(1,14) 1.5006 -DE/DX = 0.0099 ! - ! R3 R(1,19) 1.4173 -DE/DX = 0.015 ! - ! R4 R(2,3) 1.4032 -DE/DX = 0.0043 ! - ! R5 R(2,6) 1.0965 -DE/DX = -0.0003 ! - ! R6 R(3,4) 1.4173 -DE/DX = 0.015 ! - ! R7 R(3,7) 1.0982 -DE/DX = 0.0006 ! - ! R8 R(4,5) 1.4195 -DE/DX = 0.0089 ! - ! R9 R(4,9) 1.5006 -DE/DX = 0.0099 ! - ! R10 R(5,8) 1.0965 -DE/DX = -0.0003 ! - ! R11 R(5,19) 1.4032 -DE/DX = 0.0043 ! - ! R12 R(9,10) 1.3458 -DE/DX = 0.0014 ! - ! R13 R(9,12) 1.1 -DE/DX = 0.0004 ! - ! R14 R(10,11) 1.0957 -DE/DX = -0.0041 ! - ! R15 R(10,13) 1.0922 -DE/DX = 0.0088 ! - ! R16 R(14,15) 1.1 -DE/DX = 0.0004 ! - ! R17 R(14,16) 1.3458 -DE/DX = 0.0014 ! - ! R18 R(16,17) 1.0957 -DE/DX = -0.0041 ! - ! R19 R(16,18) 1.0922 -DE/DX = 0.0088 ! - ! R20 R(19,20) 1.0982 -DE/DX = 0.0006 ! - ! A1 A(2,1,14) 122.3168 -DE/DX = 0.0151 ! - ! A2 A(2,1,19) 118.5508 -DE/DX = -0.0096 ! - ! A3 A(14,1,19) 119.1325 -DE/DX = -0.0055 ! - ! A4 A(1,2,3) 120.8578 -DE/DX = 0.0021 ! - ! A5 A(1,2,6) 119.5075 -DE/DX = 0.0011 ! - ! A6 A(3,2,6) 119.6347 -DE/DX = -0.0032 ! - ! A7 A(2,3,4) 120.5914 -DE/DX = 0.0075 ! - ! A8 A(2,3,7) 119.8364 -DE/DX = -0.0025 ! - ! A9 A(4,3,7) 119.5722 -DE/DX = -0.005 ! - ! A10 A(3,4,5) 118.5508 -DE/DX = -0.0096 ! - ! A11 A(3,4,9) 119.1325 -DE/DX = -0.0055 ! - ! A12 A(5,4,9) 122.3168 -DE/DX = 0.0151 ! - ! A13 A(4,5,8) 119.5075 -DE/DX = 0.0011 ! - ! A14 A(4,5,19) 120.8578 -DE/DX = 0.0021 ! - ! A15 A(8,5,19) 119.6347 -DE/DX = -0.0032 ! - ! A16 A(4,9,10) 125.2773 -DE/DX = 0.0169 ! - ! A17 A(4,9,12) 114.6052 -DE/DX = -0.0071 ! - ! A18 A(10,9,12) 120.1175 -DE/DX = -0.0099 ! - ! A19 A(9,10,11) 120.3634 -DE/DX = 0.01 ! - ! A20 A(9,10,13) 121.9585 -DE/DX = -0.0037 ! - ! A21 A(11,10,13) 117.6781 -DE/DX = -0.0063 ! - ! A22 A(1,14,15) 114.6052 -DE/DX = -0.0071 ! - ! A23 A(1,14,16) 125.2773 -DE/DX = 0.0169 ! - ! A24 A(15,14,16) 120.1175 -DE/DX = -0.0099 ! - ! A25 A(14,16,17) 120.3634 -DE/DX = 0.01 ! - ! A26 A(14,16,18) 121.9585 -DE/DX = -0.0037 ! - ! A27 A(17,16,18) 117.6781 -DE/DX = -0.0063 ! - ! A28 A(1,19,5) 120.5914 -DE/DX = 0.0075 ! - ! A29 A(1,19,20) 119.5722 -DE/DX = -0.005 ! - ! A30 A(5,19,20) 119.8364 -DE/DX = -0.0025 ! - ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! - ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! - ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! - ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! - ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! - ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! - ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! - ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! - ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! - ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! - ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! - ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! - ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! - ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! - ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! - ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! - ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! - ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! - ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! - ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! - ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! - ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! - ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! - ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! - ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! - ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! - ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! - ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! - ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! - ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! - ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! - ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! - ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! - ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! - ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! - ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! - ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! - ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! - ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! - ! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Largest change from initial coordinates is atom 18 0.022 Angstoms. - Leave Link 103 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.029875 0.000000 -0.000495 - 2 6 0 -0.017031 0.000000 1.412137 - 3 6 0 1.195791 0.000000 2.112623 - 4 6 0 2.411304 0.000000 1.406218 - 5 6 0 2.398460 0.000000 -0.006414 - 6 1 0 -0.966242 0.000000 1.959889 - 7 1 0 1.194158 0.000000 3.209917 - 8 1 0 3.347671 0.000000 -0.554167 - 9 6 0 3.704362 0.000000 2.156392 - 10 6 0 4.910272 0.000000 1.560789 - 11 1 0 4.960689 0.000000 0.462976 - 12 1 0 3.612504 0.000000 3.251892 - 13 1 0 5.838384 0.000000 2.122356 - 14 6 0 -1.322933 0.000000 -0.750669 - 15 1 0 -1.231075 0.000000 -1.846170 - 16 6 0 -2.528843 0.000000 -0.155066 - 17 1 0 -2.579260 0.000000 0.942747 - 18 1 0 -3.456956 0.000000 -0.716633 - 19 6 0 1.185638 0.000000 -0.706900 - 20 1 0 1.187271 0.000000 -1.804195 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.412690 0.000000 - 3 C 2.442852 1.400577 0.000000 - 4 C 2.817481 2.428342 1.405874 0.000000 - 5 C 2.428342 2.801228 2.436540 1.412690 0.000000 - 6 H 2.172531 1.095918 2.167421 3.422627 3.897123 - 7 H 3.435841 2.167716 1.097296 2.175954 3.434404 - 8 H 3.422627 3.897123 3.426712 2.172531 1.095918 - 9 C 4.312388 3.795086 2.508953 1.494911 2.526481 - 10 C 5.180990 4.929544 3.755248 2.503743 2.960629 - 11 H 5.012039 5.067405 4.110449 2.718284 2.604870 - 12 H 4.883129 4.069180 2.671786 2.202134 3.477134 - 13 H 6.240430 5.898330 4.642604 3.501104 4.045336 - 14 C 1.494911 2.526481 3.813451 4.312388 3.795086 - 15 H 2.202134 3.477134 4.643460 4.883129 4.069180 - 16 C 2.503743 2.960629 4.360654 5.180990 4.929544 - 17 H 2.718284 2.604870 3.952166 5.012039 5.067405 - 18 H 3.501104 4.045336 5.445433 6.240430 5.898330 - 19 C 1.405874 2.436540 2.819541 2.442852 1.400577 - 20 H 2.175954 3.434404 3.916827 3.435841 2.167716 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.495977 0.000000 - 8 H 4.993028 4.336582 0.000000 - 9 C 4.674736 2.722322 2.733926 0.000000 - 10 C 5.890051 4.065603 2.629592 1.344976 0.000000 - 11 H 6.113040 4.661807 1.906936 2.108557 1.098970 - 12 H 4.757540 2.418710 3.815262 1.099345 2.131674 - 13 H 6.806566 4.769867 3.656149 2.134294 1.084781 - 14 C 2.733926 4.692759 4.674736 5.807296 6.647983 - 15 H 3.815262 5.607653 4.757540 6.354450 7.023069 - 16 C 2.629592 5.018351 5.890051 6.647983 7.634434 - 17 H 1.906936 4.402130 6.113040 6.399753 7.514989 - 18 H 3.656149 6.086925 6.806566 7.716135 8.671628 - 19 C 3.426712 3.916827 2.167421 3.813451 4.360654 - 20 H 4.336582 5.014117 2.495977 4.692759 5.018351 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 3.097686 0.000000 - 13 H 1.877203 2.496076 0.000000 - 14 C 6.399753 6.354450 7.716135 0.000000 - 15 H 6.608335 7.032105 8.107185 1.099345 0.000000 - 16 C 7.514989 7.023069 8.671628 1.344976 2.131674 - 17 H 7.555197 6.608335 8.499895 2.108557 3.097686 - 18 H 8.499895 8.107185 9.719218 2.134294 2.496076 - 19 C 3.952166 4.643460 5.445433 2.508953 2.671786 - 20 H 4.402130 5.607653 6.086925 2.722322 2.418710 - 16 17 18 19 20 - 16 C 0.000000 - 17 H 1.098970 0.000000 - 18 H 1.084781 1.877203 0.000000 - 19 C 3.755248 4.110449 4.642604 0.000000 - 20 H 4.065603 4.661807 4.769867 1.097296 0.000000 - Stoichiometry C10H10 - Framework group C2H[SGH(C10H10)] - Deg. of freedom 19 - Full point group C2H - Largest Abelian subgroup C2H NOp 4 - Largest concise Abelian subgroup C2 NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.235082 1.388987 0.000000 - 2 6 0 1.084947 0.885782 0.000000 - 3 6 0 1.320039 -0.494924 0.000000 - 4 6 0 0.235082 -1.388987 0.000000 - 5 6 0 -1.084947 -0.885782 0.000000 - 6 1 0 1.928559 1.585321 0.000000 - 7 1 0 2.349440 -0.874915 0.000000 - 8 1 0 -1.928559 -1.585321 0.000000 - 9 6 0 0.488864 -2.862199 0.000000 - 10 6 0 -0.488864 -3.785783 0.000000 - 11 1 0 -1.535712 -3.451353 0.000000 - 12 1 0 1.547953 -3.156971 0.000000 - 13 1 0 -0.285033 -4.851243 0.000000 - 14 6 0 -0.488864 2.862199 0.000000 - 15 1 0 -1.547953 3.156971 0.000000 - 16 6 0 0.488864 3.785783 0.000000 - 17 1 0 1.535712 3.451353 0.000000 - 18 1 0 0.285033 4.851243 0.000000 - 19 6 0 -1.320039 0.494924 0.000000 - 20 1 0 -2.349440 0.874915 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 4.5607672 0.7116306 0.6155798 - Leave Link 202 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l601.exe) - Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) - (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) - (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) - (AG) (BG) (AU) (BG) (BG) - Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) - (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) - (AG) (AG) (BU) (AG) (BU) - The electronic state is 1-AG. - Alpha occ. eigenvalues -- -10.01894 -10.01888 -10.00700 -10.00696 -10.00611 - Alpha occ. eigenvalues -- -10.00610 -10.00567 -10.00557 -9.99032 -9.99032 - Alpha occ. eigenvalues -- -0.81463 -0.75746 -0.71821 -0.70305 -0.66565 - Alpha occ. eigenvalues -- -0.58995 -0.56134 -0.53244 -0.51031 -0.46029 - Alpha occ. eigenvalues -- -0.44201 -0.41306 -0.39890 -0.39626 -0.37580 - Alpha occ. eigenvalues -- -0.35090 -0.34801 -0.32830 -0.31124 -0.29413 - Alpha occ. eigenvalues -- -0.28803 -0.26496 -0.21136 -0.19653 -0.15293 - Alpha virt. eigenvalues -- 0.04056 0.08947 0.11120 0.18389 0.27691 - Alpha virt. eigenvalues -- 0.33828 0.33885 0.37891 0.38496 0.40865 - Alpha virt. eigenvalues -- 0.41033 0.42606 0.44763 0.47245 0.49305 - Alpha virt. eigenvalues -- 0.52990 0.56068 0.58558 0.60407 0.62627 - Alpha virt. eigenvalues -- 0.65916 0.67511 0.72618 0.79094 0.80744 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.775984 0.493630 -0.027889 -0.011392 -0.029286 -0.024940 - 2 C 0.493630 4.812027 0.507969 -0.029286 -0.011364 0.389072 - 3 C -0.027889 0.507969 4.809238 0.495361 -0.029802 -0.024982 - 4 C -0.011392 -0.029286 0.495361 4.775984 0.493630 0.001406 - 5 C -0.029286 -0.011364 -0.029802 0.493630 4.812027 0.000039 - 6 H -0.024940 0.389072 -0.024982 0.001406 0.000039 0.587482 - 7 H 0.001364 -0.025033 0.388926 -0.024941 0.001348 -0.003670 - 8 H 0.001406 0.000039 0.001354 -0.024940 0.389072 0.000002 - 9 C 0.000022 0.000904 -0.029260 0.411287 -0.026114 -0.000017 - 10 C 0.000000 -0.000008 0.000717 -0.025974 -0.006655 0.000000 - 11 H -0.000001 -0.000001 0.000026 -0.004873 -0.002115 0.000000 - 12 H -0.000001 0.000017 -0.003688 -0.025631 0.001108 -0.000001 - 13 H 0.000000 0.000000 -0.000016 0.001379 0.000051 0.000000 - 14 C 0.411287 -0.026114 0.000824 0.000022 0.000904 -0.003729 - 15 H -0.025631 0.001108 -0.000017 -0.000001 0.000017 0.000027 - 16 C -0.025974 -0.006655 0.000037 0.000000 -0.000008 -0.002188 - 17 H -0.004873 -0.002115 -0.000016 -0.000001 -0.000001 0.001139 - 18 H 0.001379 0.000051 0.000000 0.000000 0.000000 -0.000013 - 19 C 0.495361 -0.029802 -0.010525 -0.027889 0.507969 0.001354 - 20 H -0.024941 0.001348 0.000031 0.001364 -0.025033 -0.000034 - 7 8 9 10 11 12 - 1 C 0.001364 0.001406 0.000022 0.000000 -0.000001 -0.000001 - 2 C -0.025033 0.000039 0.000904 -0.000008 -0.000001 0.000017 - 3 C 0.388926 0.001354 -0.029260 0.000717 0.000026 -0.003688 - 4 C -0.024941 -0.024940 0.411287 -0.025974 -0.004873 -0.025631 - 5 C 0.001348 0.389072 -0.026114 -0.006655 -0.002115 0.001108 - 6 H -0.003670 0.000002 -0.000017 0.000000 0.000000 -0.000001 - 7 H 0.585569 -0.000034 -0.003906 0.000031 0.000001 0.000991 - 8 H -0.000034 0.587482 -0.003729 -0.002188 0.001139 0.000027 - 9 C -0.003906 -0.003729 4.802198 0.586621 -0.026084 0.386317 - 10 C 0.000031 -0.002188 0.586621 4.853543 0.386347 -0.026087 - 11 H 0.000001 0.001139 -0.026084 0.386347 0.590104 0.002064 - 12 H 0.000991 0.000027 0.386317 -0.026087 0.002064 0.592737 - 13 H -0.000002 -0.000013 -0.023542 0.390794 -0.022408 -0.004264 - 14 C -0.000016 -0.000017 0.000000 0.000000 0.000000 0.000000 - 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 - 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 17 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 - 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 19 C 0.000031 -0.024982 0.000824 0.000037 -0.000016 -0.000017 - 20 H 0.000002 -0.003670 -0.000016 0.000000 0.000005 0.000000 - 13 14 15 16 17 18 - 1 C 0.000000 0.411287 -0.025631 -0.025974 -0.004873 0.001379 - 2 C 0.000000 -0.026114 0.001108 -0.006655 -0.002115 0.000051 - 3 C -0.000016 0.000824 -0.000017 0.000037 -0.000016 0.000000 - 4 C 0.001379 0.000022 -0.000001 0.000000 -0.000001 0.000000 - 5 C 0.000051 0.000904 0.000017 -0.000008 -0.000001 0.000000 - 6 H 0.000000 -0.003729 0.000027 -0.002188 0.001139 -0.000013 - 7 H -0.000002 -0.000016 0.000000 0.000000 0.000005 0.000000 - 8 H -0.000013 -0.000017 -0.000001 0.000000 0.000000 0.000000 - 9 C -0.023542 0.000000 0.000000 0.000000 0.000000 0.000000 - 10 C 0.390794 0.000000 0.000000 0.000000 0.000000 0.000000 - 11 H -0.022408 0.000000 0.000000 0.000000 0.000000 0.000000 - 12 H -0.004264 0.000000 0.000000 0.000000 0.000000 0.000000 - 13 H 0.576375 0.000000 0.000000 0.000000 0.000000 0.000000 - 14 C 0.000000 4.802198 0.386317 0.586621 -0.026084 -0.023542 - 15 H 0.000000 0.386317 0.592737 -0.026087 0.002064 -0.004264 - 16 C 0.000000 0.586621 -0.026087 4.853543 0.386347 0.390794 - 17 H 0.000000 -0.026084 0.002064 0.386347 0.590104 -0.022408 - 18 H 0.000000 -0.023542 -0.004264 0.390794 -0.022408 0.576375 - 19 C 0.000000 -0.029260 -0.003688 0.000717 0.000026 -0.000016 - 20 H 0.000000 -0.003906 0.000991 0.000031 0.000001 -0.000002 - 19 20 - 1 C 0.495361 -0.024941 - 2 C -0.029802 0.001348 - 3 C -0.010525 0.000031 - 4 C -0.027889 0.001364 - 5 C 0.507969 -0.025033 - 6 H 0.001354 -0.000034 - 7 H 0.000031 0.000002 - 8 H -0.024982 -0.003670 - 9 C 0.000824 -0.000016 - 10 C 0.000037 0.000000 - 11 H -0.000016 0.000005 - 12 H -0.000017 0.000000 - 13 H 0.000000 0.000000 - 14 C -0.029260 -0.003906 - 15 H -0.003688 0.000991 - 16 C 0.000717 0.000031 - 17 H 0.000026 0.000001 - 18 H -0.000016 -0.000002 - 19 C 4.809238 0.388926 - 20 H 0.388926 0.585569 - Mulliken atomic charges: - 1 - 1 C -0.005506 - 2 C -0.075788 - 3 C -0.078287 - 4 C -0.005506 - 5 C -0.075788 - 6 H 0.079051 - 7 H 0.079332 - 8 H 0.079051 - 9 C -0.075505 - 10 C -0.157179 - 11 H 0.075810 - 12 H 0.076427 - 13 H 0.081645 - 14 C -0.075505 - 15 H 0.076427 - 16 C -0.157179 - 17 H 0.075810 - 18 H 0.081645 - 19 C -0.078287 - 20 H 0.079332 - Sum of Mulliken charges= 0.00000 - Atomic charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.005506 - 2 C 0.003263 - 3 C 0.001045 - 4 C -0.005506 - 5 C 0.003263 - 6 H 0.000000 - 7 H 0.000000 - 8 H 0.000000 - 9 C 0.000921 - 10 C 0.000277 - 11 H 0.000000 - 12 H 0.000000 - 13 H 0.000000 - 14 C 0.000921 - 15 H 0.000000 - 16 C 0.000277 - 17 H 0.000000 - 18 H 0.000000 - 19 C 0.001045 - 20 H 0.000000 - Sum of Mulliken charges= 0.00000 - Electronic spatial extent (au): = 1807.2785 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -50.2519 YY= -51.2319 ZZ= -58.5775 - XY= -0.1317 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 3.1018 YY= 2.1219 ZZ= -5.2237 - XY= -0.1317 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 - XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -335.2057 YYYY= -1797.3165 ZZZZ= -47.5508 XXXY= -28.1872 - XXXZ= 0.0000 YYYX= -30.3274 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -360.1881 XXZZ= -73.0338 YYZZ= -353.7214 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.0689 - N-N= 4.500797822045D+02 E-N=-1.784836927220D+03 KE= 3.759826135822D+02 - Symmetry AG KE= 1.814644274824D+02 - Symmetry BG KE= 7.825291742140D+00 - Symmetry AU KE= 4.692613905855D+00 - Symmetry BU KE= 1.820002804518D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l9999.exe) - Final structure in terms of initial Z-matrix: - C - C,1,B1 - C,2,B2,1,A1 - C,3,B3,2,A2,1,D1,0 - C,4,B4,3,A3,2,D2,0 - H,2,B5,1,A4,5,D3,0 - H,3,B6,2,A5,1,D4,0 - H,5,B7,4,A6,3,D5,0 - C,4,B8,3,A7,2,D6,0 - C,9,B9,4,A8,3,D7,0 - H,10,B10,9,A9,4,D8,0 - H,9,B11,4,A10,3,D9,0 - H,10,B12,9,A11,4,D10,0 - C,1,B13,2,A12,3,D11,0 - H,14,B14,1,A13,2,D12,0 - C,14,B15,1,A14,2,D13,0 - H,16,B16,14,A15,1,D14,0 - H,16,B17,14,A16,1,D15,0 - C,5,B18,4,A17,3,D16,0 - H,19,B19,5,A18,4,D17,0 - Variables: - B1=1.41269003 - B2=1.4005774 - B3=1.40587388 - B4=1.41269003 - B5=1.0959176 - B6=1.09729575 - B7=1.0959176 - B8=1.49491083 - B9=1.34497629 - B10=1.09896962 - B11=1.09934513 - B12=1.08478149 - B13=1.49491083 - B14=1.09934513 - B15=1.34497629 - B16=1.09896962 - B17=1.08478149 - B18=1.4005774 - B19=1.09729575 - A1=120.5302963 - A2=119.82731956 - A3=119.64238414 - A4=119.46659264 - A5=119.92407961 - A6=119.46659264 - A7=119.71627354 - A8=123.59469806 - A9=118.91439784 - A10=115.3273418 - A11=122.53849021 - A12=120.64134232 - A13=115.3273418 - A14=123.59469806 - A15=118.91439784 - A16=122.53849021 - A17=120.5302963 - A18=119.92407961 - D1=0. - D2=0. - D3=180. - D4=180. - D5=180. - D6=180. - D7=180. - D8=0. - D9=0. - D10=180. - D11=180. - D12=180. - D13=0. - D14=0. - D15=180. - D16=0. - D17=180. - - - ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; - FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY - THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. - - -- TIMOTHY FERRIS, "GALAXIES" - Error termination request processed by link 9999. - Error termination via Lnk1e in /home/eric/data/opt/apps/gaussian/g03E.01/g03/l9999.exe at Sun Apr 7 14:59:02 2024. - Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 diff --git a/FChk/Gaussian09/dvb_gopt_qchem.fchk b/FChk/Gaussian09/dvb_gopt_qchem.fchk new file mode 100644 index 0000000..b37c280 --- /dev/null +++ b/FChk/Gaussian09/dvb_gopt_qchem.fchk @@ -0,0 +1,1612 @@ +dvb +FOpt RB3LYP STO-3G +Number of atoms I 20 +Info1-9 I N= 9 + 27 27 0 0 0 110 + 2 18 -502 +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Number of basis functions I 60 +Number of independent functions I 60 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 20 + 6 6 6 6 6 6 + 1 1 1 1 6 6 + 1 1 1 6 6 1 + 1 1 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 60 + 2.32630880E+00 1.39603247E+00 0.00000000E+00 -5.18620084E-02 2.64897286E+00 + 0.00000000E+00 -2.32630880E+00 1.28970053E+00 0.00000000E+00 -2.32630880E+00 + -1.39603247E+00 0.00000000E+00 5.18620084E-02 -2.64897286E+00 0.00000000E+00 + 2.32630880E+00 -1.28970053E+00 0.00000000E+00 -9.69450360E-02 4.72461310E+00 + 0.00000000E+00 -4.12688371E+00 2.31922117E+00 0.00000000E+00 9.69450360E-02 + -4.72461310E+00 0.00000000E+00 4.12688371E+00 -2.31922117E+00 0.00000000E+00 + -4.69870614E+00 -2.93894151E+00 0.00000000E+00 -7.08011439E+00 -2.05428924E+00 + 0.00000000E+00 -4.38802611E+00 -4.99511632E+00 0.00000000E+00 -8.70371164E+00 + -3.34085070E+00 0.00000000E+00 -7.51985410E+00 -3.04170865E-02 0.00000000E+00 + 4.69870614E+00 2.93894151E+00 0.00000000E+00 7.08011439E+00 2.05428924E+00 + 0.00000000E+00 4.38802611E+00 4.99511632E+00 0.00000000E+00 8.70371164E+00 + 3.34085070E+00 0.00000000E+00 7.51985410E+00 3.04170865E-02 0.00000000E+00 +Force Field I 0 +Int Atom Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +MM charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 20 + 12 12 12 12 12 12 + 1 1 1 1 12 12 + 1 1 1 12 12 1 + 1 1 +Real atomic weights R N= 20 + 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 + 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 +Atom fragment info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom residue num I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Nuclear spins I N= 20 + 0 0 0 0 0 0 + 1 1 1 1 0 0 + 1 1 1 0 0 1 + 1 1 +Nuclear ZEff R N= 20 + -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 + -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear QMom R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 +MicOpt I N= 20 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 +Number of contracted shells I 30 +Number of primitive shells I 90 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 -1 + 0 0 0 0 0 -1 + 0 -1 0 0 0 0 + -1 0 -1 0 0 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 6 + 7 8 9 10 11 11 + 12 12 13 14 15 16 + 16 17 17 18 19 20 +Primitive exponents R N= 90 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 + 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 +Contraction coefficients R N= 90 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Coordinates of each shell R N= 90 + 2.32630880E+00 1.39603247E+00 0.00000000E+00 2.32630880E+00 1.39603247E+00 + 0.00000000E+00 -5.18620084E-02 2.64897286E+00 0.00000000E+00 -5.18620084E-02 + 2.64897286E+00 0.00000000E+00 -2.32630880E+00 1.28970053E+00 0.00000000E+00 + -2.32630880E+00 1.28970053E+00 0.00000000E+00 -2.32630880E+00 -1.39603247E+00 + 0.00000000E+00 -2.32630880E+00 -1.39603247E+00 0.00000000E+00 5.18620084E-02 + -2.64897286E+00 0.00000000E+00 5.18620084E-02 -2.64897286E+00 0.00000000E+00 + 2.32630880E+00 -1.28970053E+00 0.00000000E+00 2.32630880E+00 -1.28970053E+00 + 0.00000000E+00 -9.69450360E-02 4.72461310E+00 0.00000000E+00 -4.12688371E+00 + 2.31922117E+00 0.00000000E+00 9.69450360E-02 -4.72461310E+00 0.00000000E+00 + 4.12688371E+00 -2.31922117E+00 0.00000000E+00 -4.69870614E+00 -2.93894151E+00 + 0.00000000E+00 -4.69870614E+00 -2.93894151E+00 0.00000000E+00 -7.08011439E+00 + -2.05428924E+00 0.00000000E+00 -7.08011439E+00 -2.05428924E+00 0.00000000E+00 + -4.38802611E+00 -4.99511632E+00 0.00000000E+00 -8.70371164E+00 -3.34085070E+00 + 0.00000000E+00 -7.51985410E+00 -3.04170865E-02 0.00000000E+00 4.69870614E+00 + 2.93894151E+00 0.00000000E+00 4.69870614E+00 2.93894151E+00 0.00000000E+00 + 7.08011439E+00 2.05428924E+00 0.00000000E+00 7.08011439E+00 2.05428924E+00 + 0.00000000E+00 4.38802611E+00 4.99511632E+00 0.00000000E+00 8.70371164E+00 + 3.34085070E+00 0.00000000E+00 7.51985410E+00 3.04170865E-02 0.00000000E+00 +Constraint Structure R N= 60 + 2.28298302E+00 1.31791169E+00 0.00000000E+00 -4.44595553E-04 2.63583936E+00 + 0.00000000E+00 -2.28298302E+00 1.31806449E+00 0.00000000E+00 -2.28298302E+00 + -1.31791169E+00 0.00000000E+00 4.44595553E-04 -2.63583936E+00 0.00000000E+00 + 2.28298302E+00 -1.31806449E+00 0.00000000E+00 -2.76116384E-05 4.71388636E+00 + 0.00000000E+00 -4.08288060E+00 2.35673896E+00 0.00000000E+00 2.76116384E-05 + 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-1.06517280E-02 -1.54622172E-02 2.77763930E-02 0.00000000E+00 + 3.27019651E-03 5.22537298E-03 7.75773520E-03 6.43746198E-03 4.52893051E-05 + -8.15871553E-05 -1.35960303E-04 9.23159320E-04 0.00000000E+00 4.17470863E-05 + -2.81941879E-04 3.98563187E-04 -4.45592446E-04 0.00000000E+00 -1.51554310E-04 + 3.68952958E-04 -3.81816083E-04 2.43517252E-02 -7.78743500E-02 -8.01381223E-02 + 9.90137433E-02 0.00000000E+00 -1.12708087E-01 2.79945012E-01 1.01371527E-01 + -5.42099229E-01 0.00000000E+00 1.40443125E-01 -1.58928423E-01 5.86740247E-01 +QEq coupling tensors R N= 120 + -7.02581070E-02 -1.54935589E-02 -6.53706661E-02 0.00000000E+00 0.00000000E+00 + 1.35628773E-01 -8.20297815E-02 4.57608562E-03 -7.63036488E-02 0.00000000E+00 + 0.00000000E+00 1.58333430E-01 -7.31713801E-02 -4.40788620E-03 -8.45853832E-02 + 0.00000000E+00 0.00000000E+00 1.57756763E-01 -7.02581070E-02 -1.54935589E-02 + -6.53706661E-02 0.00000000E+00 0.00000000E+00 1.35628773E-01 -8.20297815E-02 + 4.57608562E-03 -7.63036488E-02 0.00000000E+00 0.00000000E+00 1.58333430E-01 + -7.31713801E-02 -4.40788620E-03 -8.45853832E-02 0.00000000E+00 0.00000000E+00 + 1.57756763E-01 1.39589739E-01 8.93532029E-03 -2.91392085E-01 0.00000000E+00 + 0.00000000E+00 1.51802346E-01 -1.87795876E-01 1.87327522E-01 3.48263858E-02 + 0.00000000E+00 0.00000000E+00 1.52969490E-01 1.39589739E-01 8.93532029E-03 + -2.91392085E-01 0.00000000E+00 0.00000000E+00 1.51802346E-01 -1.87795876E-01 + 1.87327522E-01 3.48263858E-02 0.00000000E+00 0.00000000E+00 1.52969490E-01 + -8.80940743E-02 -2.34076812E-02 -6.56902220E-02 0.00000000E+00 0.00000000E+00 + 1.53784296E-01 -1.02126426E-01 7.05364940E-03 -8.58365271E-02 0.00000000E+00 + 0.00000000E+00 1.87962953E-01 1.28155881E-01 6.36293945E-02 -2.78724087E-01 + 0.00000000E+00 0.00000000E+00 1.50568207E-01 -1.25743145E-01 -2.13715264E-01 + -2.63850270E-02 0.00000000E+00 0.00000000E+00 1.52128172E-01 1.24021410E-01 + 8.99127860E-02 -2.77060763E-01 0.00000000E+00 0.00000000E+00 1.53039353E-01 + -8.80940743E-02 -2.34076812E-02 -6.56902220E-02 0.00000000E+00 0.00000000E+00 + 1.53784296E-01 -1.02126426E-01 7.05364940E-03 -8.58365271E-02 0.00000000E+00 + 0.00000000E+00 1.87962953E-01 1.28155881E-01 6.36293945E-02 -2.78724087E-01 + 0.00000000E+00 0.00000000E+00 1.50568207E-01 -1.25743145E-01 -2.13715264E-01 + -2.63850270E-02 0.00000000E+00 0.00000000E+00 1.52128172E-01 1.24021410E-01 + 8.99127860E-02 -2.77060763E-01 0.00000000E+00 0.00000000E+00 1.53039353E-01 +Mulliken Charges R N= 20 + -4.50579007E-03 -7.66214237E-02 -7.71619009E-02 -4.50579007E-03 -7.66214237E-02 + -7.71619009E-02 7.76943560E-02 7.92143745E-02 7.76943560E-02 7.92143745E-02 + -7.63787732E-02 -1.54810618E-01 7.68881530E-02 7.93480381E-02 7.63335839E-02 + -7.63787732E-02 -1.54810618E-01 7.68881530E-02 7.93480381E-02 7.63335839E-02 +Optimization MaxStp I 120 +Optimization Job offset I 0 +Optimization Num results per geometry I 2 +Optimization Num geometry variables I 60 +Opt point 1 Results for each geome R N= 10 + -3.82300253E+02 0.00000000E+00 -3.82307648E+02 0.00000000E+00 -3.82308230E+02 + 0.00000000E+00 -3.82308268E+02 0.00000000E+00 -3.82308269E+02 0.00000000E+00 +Opt point 1 Geometries R N= 300 + 2.28298302E+00 1.31791169E+00 0.00000000E+00 -4.44595553E-04 2.63583936E+00 + 0.00000000E+00 -2.28298302E+00 1.31806449E+00 0.00000000E+00 -2.28298302E+00 + -1.31791169E+00 0.00000000E+00 4.44595553E-04 -2.63583936E+00 0.00000000E+00 + 2.28298302E+00 -1.31806449E+00 0.00000000E+00 -2.76116384E-05 4.71388636E+00 + 0.00000000E+00 -4.08288060E+00 2.35673896E+00 0.00000000E+00 2.76116384E-05 + -4.71388636E+00 0.00000000E+00 4.08288060E+00 -2.35673896E+00 0.00000000E+00 + -4.80339994E+00 -2.77338565E+00 0.00000000E+00 -7.02997500E+00 -1.62426238E+00 + 0.00000000E+00 -4.60736604E+00 -4.83952311E+00 0.00000000E+00 -8.82759657E+00 + -2.66153613E+00 0.00000000E+00 -7.22600891E+00 4.41875102E-01 0.00000000E+00 + 4.80339994E+00 2.77338565E+00 0.00000000E+00 7.02997500E+00 1.62426238E+00 + 0.00000000E+00 4.60736604E+00 4.83952311E+00 0.00000000E+00 8.82759657E+00 + 2.66153613E+00 0.00000000E+00 7.22600891E+00 -4.41875102E-01 0.00000000E+00 + 2.32930287E+00 1.39121832E+00 0.00000000E+00 -4.01184337E-02 2.65725970E+00 + 0.00000000E+00 -2.32930287E+00 1.29758979E+00 0.00000000E+00 -2.32930287E+00 + -1.39121832E+00 0.00000000E+00 4.01184337E-02 -2.65725970E+00 0.00000000E+00 + 2.32930287E+00 -1.29758979E+00 0.00000000E+00 -7.90902996E-02 4.73150033E+00 + 0.00000000E+00 -4.11750091E+00 2.33741816E+00 0.00000000E+00 7.90902996E-02 + -4.73150033E+00 0.00000000E+00 4.11750091E+00 -2.33741816E+00 0.00000000E+00 + -4.72055600E+00 -2.96372984E+00 0.00000000E+00 -7.11076853E+00 -2.10503463E+00 + 0.00000000E+00 -4.36350517E+00 -5.01103261E+00 0.00000000E+00 -8.73395623E+00 + -3.39338989E+00 0.00000000E+00 -7.58519590E+00 -9.27398651E-02 0.00000000E+00 + 4.72055600E+00 2.96372984E+00 0.00000000E+00 7.11076853E+00 2.10503463E+00 + 0.00000000E+00 4.36350517E+00 5.01103261E+00 0.00000000E+00 8.73395623E+00 + 3.39338989E+00 0.00000000E+00 7.58519590E+00 9.27398651E-02 0.00000000E+00 + 2.32812972E+00 1.39086068E+00 0.00000000E+00 -4.83664093E-02 2.65073513E+00 + 0.00000000E+00 -2.32812972E+00 1.29534370E+00 0.00000000E+00 -2.32812972E+00 + -1.39086068E+00 0.00000000E+00 4.83664093E-02 -2.65073513E+00 0.00000000E+00 + 2.32812972E+00 -1.29534370E+00 0.00000000E+00 -9.14758622E-02 4.72625488E+00 + 0.00000000E+00 -4.12719886E+00 2.32961931E+00 0.00000000E+00 9.14758622E-02 + -4.72625488E+00 0.00000000E+00 4.12719886E+00 -2.32961931E+00 0.00000000E+00 + -4.69288921E+00 -2.93379440E+00 0.00000000E+00 -7.07537032E+00 -2.05526581E+00 + 0.00000000E+00 -4.36953607E+00 -4.98861271E+00 0.00000000E+00 -8.69766134E+00 + -3.34374498E+00 0.00000000E+00 -7.52185732E+00 -3.16995926E-02 0.00000000E+00 + 4.69288921E+00 2.93379440E+00 0.00000000E+00 7.07537032E+00 2.05526581E+00 + 0.00000000E+00 4.36953607E+00 4.98861271E+00 0.00000000E+00 8.69766134E+00 + 3.34374498E+00 0.00000000E+00 7.52185732E+00 3.16995926E-02 0.00000000E+00 + 2.32656054E+00 1.39624774E+00 0.00000000E+00 -5.23050701E-02 2.64819567E+00 + 0.00000000E+00 -2.32656054E+00 1.28913042E+00 0.00000000E+00 -2.32656054E+00 + -1.39624774E+00 0.00000000E+00 5.23050701E-02 -2.64819567E+00 0.00000000E+00 + 2.32656054E+00 -1.28913042E+00 0.00000000E+00 -9.77965113E-02 4.72384645E+00 + 0.00000000E+00 -4.12737220E+00 2.31855119E+00 0.00000000E+00 9.77965113E-02 + -4.72384645E+00 0.00000000E+00 4.12737220E+00 -2.31855119E+00 0.00000000E+00 + -4.69764651E+00 -2.94117651E+00 0.00000000E+00 -7.08028864E+00 -2.06007047E+00 + 0.00000000E+00 -4.38538670E+00 -4.99704150E+00 0.00000000E+00 -8.70251959E+00 + -3.34843237E+00 0.00000000E+00 -7.52221210E+00 -3.65622897E-02 0.00000000E+00 + 4.69764651E+00 2.94117651E+00 0.00000000E+00 7.08028864E+00 2.06007047E+00 + 0.00000000E+00 4.38538670E+00 4.99704150E+00 0.00000000E+00 8.70251959E+00 + 3.34843237E+00 0.00000000E+00 7.52221210E+00 3.65622897E-02 0.00000000E+00 + 2.32630880E+00 1.39603247E+00 0.00000000E+00 -5.18620084E-02 2.64897286E+00 + 0.00000000E+00 -2.32630880E+00 1.28970053E+00 0.00000000E+00 -2.32630880E+00 + -1.39603247E+00 0.00000000E+00 5.18620084E-02 -2.64897286E+00 0.00000000E+00 + 2.32630880E+00 -1.28970053E+00 0.00000000E+00 -9.69450360E-02 4.72461310E+00 + 0.00000000E+00 -4.12688371E+00 2.31922117E+00 0.00000000E+00 9.69450360E-02 + -4.72461310E+00 0.00000000E+00 4.12688371E+00 -2.31922117E+00 0.00000000E+00 + -4.69870614E+00 -2.93894151E+00 0.00000000E+00 -7.08011439E+00 -2.05428924E+00 + 0.00000000E+00 -4.38802611E+00 -4.99511632E+00 0.00000000E+00 -8.70371164E+00 + -3.34085070E+00 0.00000000E+00 -7.51985410E+00 -3.04170865E-02 0.00000000E+00 + 4.69870614E+00 2.93894151E+00 0.00000000E+00 7.08011439E+00 2.05428924E+00 + 0.00000000E+00 4.38802611E+00 4.99511632E+00 0.00000000E+00 8.70371164E+00 + 3.34085070E+00 0.00000000E+00 7.51985410E+00 3.04170865E-02 0.00000000E+00 +Opt point 1 Gradient at each geome R N= 300 + -4.53412314E-02 -2.42133699E-02 0.00000000E+00 1.19530518E-02 -1.62943401E-02 + 0.00000000E+00 4.84777529E-03 -1.93947214E-02 0.00000000E+00 4.53412314E-02 + 2.42133699E-02 0.00000000E+00 -1.19530518E-02 1.62943401E-02 0.00000000E+00 + -4.84777529E-03 1.93947214E-02 0.00000000E+00 -6.03681835E-04 1.21567409E-03 + 0.00000000E+00 -3.72505064E-03 2.91950968E-04 0.00000000E+00 6.03681835E-04 + -1.21567409E-03 0.00000000E+00 3.72505064E-03 -2.91950968E-04 0.00000000E+00 + -3.86871271E-02 -8.05107286E-03 0.00000000E+00 2.62464695E-02 -4.95845919E-03 + 0.00000000E+00 2.72896527E-03 1.25411317E-03 0.00000000E+00 -2.07627797E-03 + 1.41118189E-03 0.00000000E+00 -7.06454386E-04 2.76927665E-03 0.00000000E+00 + 3.86871271E-02 8.05107286E-03 0.00000000E+00 -2.62464695E-02 4.95845919E-03 + 0.00000000E+00 -2.72896527E-03 -1.25411317E-03 0.00000000E+00 2.07627797E-03 + -1.41118189E-03 0.00000000E+00 7.06454386E-04 -2.76927665E-03 0.00000000E+00 + -8.79873598E-03 -3.37260693E-03 0.00000000E+00 5.10228977E-03 5.15599209E-03 + 0.00000000E+00 -7.08867628E-03 1.34185160E-04 0.00000000E+00 8.79873598E-03 + 3.37260693E-03 0.00000000E+00 -5.10228977E-03 -5.15599209E-03 0.00000000E+00 + 7.08867628E-03 -1.34185160E-04 0.00000000E+00 7.20040291E-05 -5.65567388E-04 + 0.00000000E+00 2.66686647E-03 -5.41351747E-04 0.00000000E+00 -7.20040291E-05 + 5.65567388E-04 0.00000000E+00 -2.66686647E-03 5.41351747E-04 0.00000000E+00 + -8.14540051E-03 -6.21455098E-03 0.00000000E+00 2.98104196E-04 8.16913312E-04 + 0.00000000E+00 1.39791212E-03 8.52302366E-04 0.00000000E+00 -1.19452897E-03 + 1.27657976E-03 0.00000000E+00 -1.16957703E-03 -2.21994878E-03 0.00000000E+00 + 8.14540051E-03 6.21455098E-03 0.00000000E+00 -2.98104196E-04 -8.16913312E-04 + 0.00000000E+00 -1.39791212E-03 -8.52302366E-04 0.00000000E+00 1.19452897E-03 + -1.27657976E-03 0.00000000E+00 1.16957703E-03 2.21994878E-03 0.00000000E+00 + 1.95277155E-03 5.04213327E-04 0.00000000E+00 1.05879435E-03 1.61531934E-03 + 0.00000000E+00 -1.52734424E-03 -4.66247354E-04 0.00000000E+00 -1.95277155E-03 + -5.04213327E-04 0.00000000E+00 -1.05879435E-03 -1.61531934E-03 0.00000000E+00 + 1.52734424E-03 4.66247354E-04 0.00000000E+00 -2.57235864E-04 -5.07403374E-05 + 0.00000000E+00 -2.95280712E-04 3.87341887E-04 0.00000000E+00 2.57235864E-04 + 5.07403373E-05 0.00000000E+00 2.95280712E-04 -3.87341887E-04 0.00000000E+00 + 6.62150418E-04 1.44381445E-03 0.00000000E+00 1.23672285E-03 -4.95973510E-04 + 0.00000000E+00 7.33171934E-04 -1.69249526E-04 0.00000000E+00 -1.29635807E-04 + 1.04029920E-04 0.00000000E+00 -3.00293581E-04 4.13157353E-04 0.00000000E+00 + -6.62150418E-04 -1.44381445E-03 0.00000000E+00 -1.23672285E-03 4.95973510E-04 + 0.00000000E+00 -7.33171934E-04 1.69249526E-04 0.00000000E+00 1.29635807E-04 + -1.04029920E-04 0.00000000E+00 3.00293581E-04 -4.13157353E-04 0.00000000E+00 + 2.01687374E-04 -2.17189137E-04 0.00000000E+00 -1.75452456E-04 -1.68544853E-04 + 0.00000000E+00 2.62493290E-04 -4.64625565E-05 0.00000000E+00 -2.01687374E-04 + 2.17189137E-04 0.00000000E+00 1.75452456E-04 1.68544853E-04 0.00000000E+00 + -2.62493290E-04 4.64625564E-05 0.00000000E+00 4.64458840E-06 5.65308739E-06 + 0.00000000E+00 -4.33132019E-05 2.23402689E-06 0.00000000E+00 -4.64458840E-06 + -5.65308738E-06 0.00000000E+00 4.33132019E-05 -2.23402689E-06 0.00000000E+00 + 7.68672967E-05 5.90201389E-05 0.00000000E+00 -2.54985055E-05 -2.19866685E-04 + 0.00000000E+00 -7.16437770E-05 1.87566813E-05 0.00000000E+00 -3.21175894E-05 + 1.15663799E-05 0.00000000E+00 2.67242990E-05 2.82376351E-05 0.00000000E+00 + -7.68672967E-05 -5.90201388E-05 0.00000000E+00 2.54985056E-05 2.19866685E-04 + 0.00000000E+00 7.16437770E-05 -1.87566813E-05 0.00000000E+00 3.21175894E-05 + -1.15663799E-05 0.00000000E+00 -2.67242990E-05 -2.82376351E-05 0.00000000E+00 + 4.90881838E-05 -1.05099206E-05 0.00000000E+00 -3.40495589E-05 1.32407763E-05 + 0.00000000E+00 1.45057716E-05 2.33180924E-05 0.00000000E+00 -4.90881838E-05 + 1.05099206E-05 0.00000000E+00 3.40495589E-05 -1.32407763E-05 0.00000000E+00 + -1.45057716E-05 -2.33180924E-05 0.00000000E+00 3.15541913E-06 1.82070311E-06 + 0.00000000E+00 1.33276968E-05 -7.68034119E-06 0.00000000E+00 -3.15541913E-06 + -1.82070311E-06 0.00000000E+00 -1.33276968E-05 7.68034118E-06 0.00000000E+00 + 3.82320369E-05 -2.72611047E-05 0.00000000E+00 -3.37025894E-05 -6.86013135E-07 + 0.00000000E+00 2.81766194E-06 -7.31402454E-06 0.00000000E+00 8.61112593E-06 + 7.27379129E-06 0.00000000E+00 2.83451345E-06 -3.51015857E-06 0.00000000E+00 + -3.82320369E-05 2.72611047E-05 0.00000000E+00 3.37025893E-05 6.86013148E-07 + 0.00000000E+00 -2.81766194E-06 7.31402453E-06 0.00000000E+00 -8.61112594E-06 + -7.27379129E-06 0.00000000E+00 -2.83451345E-06 3.51015856E-06 0.00000000E+00 +Optimization Number of geometries I N= 1 + 5 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 20 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 +Atom Modifiers I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Force Field I 0 +Int Atom Modified Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Link Atoms I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom Modified MM Charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Link Distances R N= 80 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Cartesian Gradient R N= 60 + 4.90881838E-05 -1.05099206E-05 0.00000000E+00 -3.40495589E-05 1.32407763E-05 + 0.00000000E+00 1.45057716E-05 2.33180924E-05 0.00000000E+00 -4.90881838E-05 + 1.05099206E-05 0.00000000E+00 3.40495589E-05 -1.32407763E-05 0.00000000E+00 + -1.45057716E-05 -2.33180924E-05 0.00000000E+00 3.15541913E-06 1.82070311E-06 + 0.00000000E+00 1.33276968E-05 -7.68034119E-06 0.00000000E+00 -3.15541913E-06 + -1.82070311E-06 0.00000000E+00 -1.33276968E-05 7.68034118E-06 0.00000000E+00 + 3.82320369E-05 -2.72611047E-05 0.00000000E+00 -3.37025894E-05 -6.86013135E-07 + 0.00000000E+00 2.81766194E-06 -7.31402454E-06 0.00000000E+00 8.61112593E-06 + 7.27379129E-06 0.00000000E+00 2.83451345E-06 -3.51015857E-06 0.00000000E+00 + -3.82320369E-05 2.72611047E-05 0.00000000E+00 3.37025893E-05 6.86013148E-07 + 0.00000000E+00 -2.81766194E-06 7.31402453E-06 0.00000000E+00 -8.61112594E-06 + -7.27379129E-06 0.00000000E+00 -2.83451345E-06 3.51015856E-06 0.00000000E+00 +Dipole Moment R N= 3 + -1.78537741E-14 -1.85615411E-14 0.00000000E+00 +Quadrupole Moment R N= 6 + 1.85232286E+00 2.19045506E+00 -4.04277792E+00 -8.48805617E-02 0.00000000E+00 + 0.00000000E+00 diff --git a/FChk/Gaussian09/dvb_gopt_qchem.in b/FChk/Gaussian09/dvb_gopt_qchem.in new file mode 100644 index 0000000..13e7ff1 --- /dev/null +++ b/FChk/Gaussian09/dvb_gopt_qchem.in @@ -0,0 +1,27 @@ +%chk=dvb_gopt_qchem.chk +#p b3lyp/sto-3g opt + +dvb + +0 1 +C 0.27867948 -1.36683162 0.00000000 +C 1.32303041 -0.44173575 0.00000000 +C 1.04434506 0.92484978 0.00000000 +C -0.27867948 1.36683162 0.00000000 +C -1.32303041 0.44173575 0.00000000 +C -1.04434506 -0.92484978 0.00000000 +H 2.36595443 -0.79037726 0.00000000 +H 1.86746094 1.65407997 0.00000000 +H -2.36595443 0.79037726 0.00000000 +H -1.86746094 -1.65407997 0.00000000 +C -0.58659169 2.87589931 0.00000000 +C 0.36350188 3.80076420 0.00000000 +H -1.65647768 3.12394312 0.00000000 +H 0.14429560 4.87693235 0.00000000 +H 1.43338788 3.55272039 0.00000000 +C 0.58659169 -2.87589931 0.00000000 +C -0.36350188 -3.80076420 0.00000000 +H 1.65647768 -3.12394312 0.00000000 +H -0.14429560 -4.87693235 0.00000000 +H -1.43338788 -3.55272039 0.00000000 + diff --git a/FChk/Gaussian09/dvb_gopt_qchem.out b/FChk/Gaussian09/dvb_gopt_qchem.out new file mode 100644 index 0000000..b5f91a1 --- /dev/null +++ b/FChk/Gaussian09/dvb_gopt_qchem.out @@ -0,0 +1,3312 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /home/eric/data/opt/apps/gaussian/g09B.01/g09/l1.exe /tmp/Gau-2165222.inp -scrdir=/tmp/ + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g09B.01/g09/l1.exe PID= 2165224. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. + + ****************************************** + Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 + 29-Jun-2025 + ****************************************** + %chk=dvb_gopt_qchem.chk + ------------------- + #p b3lyp/sto-3g opt + ------------------- + 1/14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sun Jun 29 23:41:56 2025, MaxMem= 0 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l101.exe) + --- + dvb + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.27868 -1.36683 0. + C 1.32303 -0.44174 0. + C 1.04435 0.92485 0. + C -0.27868 1.36683 0. + C -1.32303 0.44174 0. + C -1.04435 -0.92485 0. + H 2.36595 -0.79038 0. + H 1.86746 1.65408 0. + H -2.36595 0.79038 0. + H -1.86746 -1.65408 0. + C -0.58659 2.8759 0. + C 0.3635 3.80076 0. + H -1.65648 3.12394 0. + H 0.1443 4.87693 0. + H 1.43339 3.55272 0. + C 0.58659 -2.8759 0. + C -0.3635 -3.80076 0. + H 1.65648 -3.12394 0. + H -0.1443 -4.87693 0. + H -1.43339 -3.55272 0. + + NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 1 1 12 12 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3949 estimate D2E/DX2 ! + ! R3 R(1,16) 1.5402 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! + ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! + ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! + ! R9 R(4,11) 1.5402 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3947 estimate D2E/DX2 ! + ! R11 R(5,9) 1.0997 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0997 estimate D2E/DX2 ! + ! R13 R(11,12) 1.3259 estimate D2E/DX2 ! + ! R14 R(11,13) 1.0983 estimate D2E/DX2 ! + ! R15 R(12,14) 1.0983 estimate D2E/DX2 ! + ! R16 R(12,15) 1.0983 estimate D2E/DX2 ! + ! R17 R(16,17) 1.3259 estimate D2E/DX2 ! + ! R18 R(16,18) 1.0983 estimate D2E/DX2 ! + ! R19 R(17,19) 1.0983 estimate D2E/DX2 ! + ! R20 R(17,20) 1.0983 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9923 estimate D2E/DX2 ! + ! A2 A(2,1,16) 120.0024 estimate D2E/DX2 ! + ! A3 A(6,1,16) 120.0053 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! + ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! + ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.9991 estimate D2E/DX2 ! + ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! + ! A9 A(4,3,8) 119.9881 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.9923 estimate D2E/DX2 ! + ! A11 A(3,4,11) 120.0053 estimate D2E/DX2 ! + ! A12 A(5,4,11) 120.0024 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.0086 estimate D2E/DX2 ! + ! A14 A(4,5,9) 119.9808 estimate D2E/DX2 ! + ! A15 A(6,5,9) 120.0106 estimate D2E/DX2 ! + ! A16 A(1,6,5) 119.9991 estimate D2E/DX2 ! + ! A17 A(1,6,10) 119.9881 estimate D2E/DX2 ! + ! A18 A(5,6,10) 120.0128 estimate D2E/DX2 ! + ! A19 A(4,11,12) 122.6967 estimate D2E/DX2 ! + ! A20 A(4,11,13) 114.5853 estimate D2E/DX2 ! + ! A21 A(12,11,13) 122.718 estimate D2E/DX2 ! + ! A22 A(11,12,14) 122.7159 estimate D2E/DX2 ! + ! A23 A(11,12,15) 122.718 estimate D2E/DX2 ! + ! A24 A(14,12,15) 114.5661 estimate D2E/DX2 ! + ! A25 A(1,16,17) 122.6967 estimate D2E/DX2 ! + ! A26 A(1,16,18) 114.5853 estimate D2E/DX2 ! + ! A27 A(17,16,18) 122.718 estimate D2E/DX2 ! + ! A28 A(16,17,19) 122.7159 estimate D2E/DX2 ! + ! A29 A(16,17,20) 122.718 estimate D2E/DX2 ! + ! A30 A(19,17,20) 114.5661 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! + ! D2 D(6,1,2,7) 180.0 estimate D2E/DX2 ! + ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! + ! D4 D(16,1,2,7) 0.0 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! + ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! + ! D8 D(16,1,6,10) 0.0 estimate D2E/DX2 ! + ! D9 D(2,1,16,17) 180.0 estimate D2E/DX2 ! + ! D10 D(2,1,16,18) 0.0 estimate D2E/DX2 ! + ! D11 D(6,1,16,17) 0.0 estimate D2E/DX2 ! + ! D12 D(6,1,16,18) 180.0 estimate D2E/DX2 ! + ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! + ! D15 D(7,2,3,4) 180.0 estimate D2E/DX2 ! + ! D16 D(7,2,3,8) 0.0 estimate D2E/DX2 ! + ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D18 D(2,3,4,11) 180.0 estimate D2E/DX2 ! + ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! + ! D20 D(8,3,4,11) 0.0 estimate D2E/DX2 ! + ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! + ! D22 D(3,4,5,9) 180.0 estimate D2E/DX2 ! + ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! + ! D24 D(11,4,5,9) 0.0 estimate D2E/DX2 ! + ! D25 D(3,4,11,12) 0.0 estimate D2E/DX2 ! + ! D26 D(3,4,11,13) 180.0 estimate D2E/DX2 ! + ! D27 D(5,4,11,12) 180.0 estimate D2E/DX2 ! + ! D28 D(5,4,11,13) 0.0 estimate D2E/DX2 ! + ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! + ! D30 D(4,5,6,10) 180.0 estimate D2E/DX2 ! + ! D31 D(9,5,6,1) 180.0 estimate D2E/DX2 ! + ! D32 D(9,5,6,10) 0.0 estimate D2E/DX2 ! + ! D33 D(4,11,12,14) 180.0 estimate D2E/DX2 ! + ! D34 D(4,11,12,15) 0.0 estimate D2E/DX2 ! + ! D35 D(13,11,12,14) 0.0 estimate D2E/DX2 ! + ! D36 D(13,11,12,15) 180.0 estimate D2E/DX2 ! + ! D37 D(1,16,17,19) 180.0 estimate D2E/DX2 ! + ! D38 D(1,16,17,20) 0.0 estimate D2E/DX2 ! + ! D39 D(18,16,17,19) 0.0 estimate D2E/DX2 ! + ! D40 D(18,16,17,20) 180.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 100 maximum allowed number of steps= 120. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.278679 -1.366832 0.000000 + 2 6 0 1.323030 -0.441736 0.000000 + 3 6 0 1.044345 0.924850 0.000000 + 4 6 0 -0.278679 1.366832 0.000000 + 5 6 0 -1.323030 0.441736 0.000000 + 6 6 0 -1.044345 -0.924850 0.000000 + 7 1 0 2.365954 -0.790377 0.000000 + 8 1 0 1.867461 1.654080 0.000000 + 9 1 0 -2.365954 0.790377 0.000000 + 10 1 0 -1.867461 -1.654080 0.000000 + 11 6 0 -0.586592 2.875899 0.000000 + 12 6 0 0.363502 3.800764 0.000000 + 13 1 0 -1.656478 3.123943 0.000000 + 14 1 0 0.144296 4.876932 0.000000 + 15 1 0 1.433388 3.552720 0.000000 + 16 6 0 0.586592 -2.875899 0.000000 + 17 6 0 -0.363502 -3.800764 0.000000 + 18 1 0 1.656478 -3.123943 0.000000 + 19 1 0 -0.144296 -4.876932 0.000000 + 20 1 0 -1.433388 -3.552720 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395160 0.000000 + 3 C 2.416205 1.394712 0.000000 + 4 C 2.789904 2.415862 1.394899 0.000000 + 5 C 2.415862 2.789652 2.416168 1.395160 0.000000 + 6 C 1.394899 2.416168 2.789985 2.416205 1.394712 + 7 H 2.165414 1.099655 2.165330 3.412864 3.889307 + 8 H 3.413229 2.165375 1.099680 2.165278 3.413065 + 9 H 3.412864 3.889307 3.412950 2.165414 1.099655 + 10 H 2.165278 3.413065 3.889665 3.413229 2.165375 + 11 C 4.330065 3.827971 2.542941 1.540161 2.543127 + 12 C 5.168292 4.349655 2.955407 2.517226 3.758652 + 13 H 4.889979 4.646669 3.482880 2.232883 2.702855 + 14 H 6.245210 5.447719 4.053276 3.535494 4.671618 + 15 H 5.053251 3.995980 2.656512 2.776560 4.156449 + 16 C 1.540161 2.543127 3.828215 4.330065 3.827971 + 17 C 2.517226 3.758652 4.930868 5.168292 4.349655 + 18 H 2.232883 2.702855 4.094805 4.889979 4.646669 + 19 H 3.535494 4.671618 5.922292 6.245210 5.447719 + 20 H 2.776560 4.156449 5.117401 5.053251 3.995980 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412950 0.000000 + 8 H 3.889665 2.494768 0.000000 + 9 H 2.165330 4.988962 4.320624 0.000000 + 10 H 1.099680 4.320624 4.989345 2.494768 0.000000 + 11 C 3.828215 4.707347 2.741390 2.741447 4.707583 + 12 C 4.930868 5.008832 2.621096 4.063540 5.893430 + 13 H 4.094805 5.612652 3.818199 2.439034 4.782679 + 14 H 5.922292 6.087213 3.654597 4.795966 6.833834 + 15 H 5.117401 4.442092 1.947628 4.697397 6.164931 + 16 C 2.542941 2.741447 4.707583 4.707347 2.741390 + 17 C 2.955407 4.063540 5.893430 5.008832 2.621096 + 18 H 3.482880 2.439034 4.782679 5.612652 3.818199 + 19 H 4.053276 4.795966 6.833834 6.087213 3.654597 + 20 H 2.656512 4.697397 6.164931 4.442092 1.947628 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.325916 0.000000 + 13 H 1.098263 2.130353 0.000000 + 14 H 2.130336 1.098266 2.513117 0.000000 + 15 H 2.130353 1.098263 3.119474 1.848052 0.000000 + 16 C 5.870225 6.680390 6.405425 7.765438 6.484151 + 17 C 6.680390 7.636214 7.044385 8.692541 7.569845 + 18 H 6.405425 7.044385 7.071899 8.142524 6.680390 + 19 H 7.765438 8.692541 8.142524 9.758133 8.576021 + 20 H 6.484151 7.569845 6.680390 8.576021 7.661964 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.325916 0.000000 + 18 H 1.098263 2.130353 0.000000 + 19 H 2.130336 1.098266 2.513117 0.000000 + 20 H 2.130353 1.098263 3.119474 1.848052 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.208103 0.697409 0.000000 + 2 6 0 -0.000235 1.394826 0.000000 + 3 6 0 -1.208103 0.697490 0.000000 + 4 6 0 -1.208103 -0.697409 0.000000 + 5 6 0 0.000235 -1.394826 0.000000 + 6 6 0 1.208103 -0.697490 0.000000 + 7 1 0 -0.000015 2.494481 0.000000 + 8 1 0 -2.160567 1.247133 0.000000 + 9 1 0 0.000015 -2.494481 0.000000 + 10 1 0 2.160567 -1.247133 0.000000 + 11 6 0 -2.541850 -1.467612 0.000000 + 12 6 0 -3.720103 -0.859523 0.000000 + 13 1 0 -2.438113 -2.560965 0.000000 + 14 1 0 -4.671363 -1.408424 0.000000 + 15 1 0 -3.823839 0.233830 0.000000 + 16 6 0 2.541850 1.467612 0.000000 + 17 6 0 3.720103 0.859523 0.000000 + 18 1 0 2.438113 2.560965 0.000000 + 19 1 0 4.671363 1.408424 0.000000 + 20 1 0 3.823839 -0.233830 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6160103 0.7067289 0.6128927 + Leave Link 202 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 450.0061363163 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160096 NUsed= 169189 NTot= 169221 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -382.187813288034 + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168996 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755343. + IEnd= 198942 IEndB= 198942 NGot= 33554432 MDV= 31700398 + LenX= 31700398 LenY= 31696357 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.248649388530 + DIIS: error= 1.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.248649388530 IErMin= 1 ErrMin= 1.98D-02 + ErrMax= 1.98D-02 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 3.74D-02 + IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + GapD= 0.209 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.68D-03 MaxDP=9.35D-02 OVMax= 3.76D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -382.276312753815 Delta-E= -0.027663365284 Rises=F Damp=T + DIIS: error= 5.13D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.276312753815 IErMin= 2 ErrMin= 5.13D-03 + ErrMax= 5.13D-03 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 3.74D-02 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.13D-02 + Coeff-Com: -0.194D+00 0.119D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.184D+00 0.118D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.06D-03 MaxDP=3.81D-02 DE=-2.77D-02 OVMax= 4.93D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.295999681770 Delta-E= -0.019686927955 Rises=F Damp=F + DIIS: error= 9.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.295999681770 IErMin= 2 ErrMin= 5.13D-03 + ErrMax= 9.18D-03 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 2.90D-03 + IDIUse=3 WtCom= 9.45D-02 WtEn= 9.05D-01 + Coeff-Com: -0.164D+00 0.723D+00 0.441D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.155D-01 0.684D-01 0.947D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=3.11D-03 MaxDP=7.63D-02 DE=-1.97D-02 OVMax= 5.83D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.288258891038 Delta-E= 0.007740790731 Rises=F Damp=F + DIIS: error= 1.57D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -382.295999681770 IErMin= 2 ErrMin= 5.13D-03 + ErrMax= 1.57D-02 EMaxC= 1.00D-01 BMatC= 9.63D-03 BMatP= 2.90D-03 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.694D+00 0.306D+00 + Coeff: 0.000D+00 0.000D+00 0.694D+00 0.306D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.56D-03 MaxDP=3.84D-02 DE= 7.74D-03 OVMax= 2.84D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.299873835625 Delta-E= -0.011614944587 Rises=F Damp=F + DIIS: error= 3.03D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.299873835625 IErMin= 5 ErrMin= 3.03D-03 + ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 3.74D-04 BMatP= 2.90D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 + Coeff-Com: 0.887D-02-0.195D-01 0.320D+00 0.778D-01 0.613D+00 + Coeff-En: 0.000D+00 0.000D+00 0.107D+00 0.000D+00 0.893D+00 + Coeff: 0.860D-02-0.189D-01 0.313D+00 0.755D-01 0.622D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=3.96D-04 MaxDP=9.46D-03 DE=-1.16D-02 OVMax= 7.02D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.300344723544 Delta-E= -0.000470887919 Rises=F Damp=F + DIIS: error= 9.22D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300344723544 IErMin= 6 ErrMin= 9.22D-05 + ErrMax= 9.22D-05 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 3.74D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.639D-03-0.175D-02 0.356D-01 0.542D-02 0.109D+00 0.851D+00 + Coeff: 0.639D-03-0.175D-02 0.356D-01 0.542D-02 0.109D+00 0.851D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=2.45D-04 DE=-4.71D-04 OVMax= 1.36D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.300345136976 Delta-E= -0.000000413431 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.300345136976 IErMin= 7 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 3.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-03 0.381D-03-0.340D-02-0.207D-02 0.102D-01 0.371D+00 + Coeff-Com: 0.624D+00 + Coeff: -0.235D-03 0.381D-03-0.340D-02-0.207D-02 0.102D-01 0.371D+00 + Coeff: 0.624D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.61D-05 DE=-4.13D-07 OVMax= 1.68D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.300253123214 Delta-E= 0.000092013762 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300253123214 IErMin= 1 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.61D-05 DE= 9.20D-05 OVMax= 6.22D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.300253127849 Delta-E= -0.000000004636 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300253127849 IErMin= 2 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.536D-01 0.946D+00 + Coeff: 0.536D-01 0.946D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.37D-07 MaxDP=6.60D-06 DE=-4.64D-09 OVMax= 2.84D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.300253127862 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300253127862 IErMin= 3 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-01 0.513D+00 0.511D+00 + Coeff: -0.233D-01 0.513D+00 0.511D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=3.45D-06 DE=-1.23D-11 OVMax= 1.39D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.300253127990 Delta-E= -0.000000000128 Rises=F Damp=F + DIIS: error= 2.17D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300253127990 IErMin= 4 ErrMin= 2.17D-07 + ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 1.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-01 0.215D+00 0.230D+00 0.566D+00 + Coeff: -0.112D-01 0.215D+00 0.230D+00 0.566D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.22D-08 MaxDP=8.49D-07 DE=-1.28D-10 OVMax= 8.83D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -382.300253127994 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 8.76D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300253127994 IErMin= 5 ErrMin= 8.76D-08 + ErrMax= 8.76D-08 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 1.79D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-02 0.594D-01 0.629D-01 0.319D+00 0.562D+00 + Coeff: -0.348D-02 0.594D-01 0.629D-01 0.319D+00 0.562D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.37D-08 MaxDP=3.25D-07 DE=-3.87D-12 OVMax= 2.38D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.300253127993 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.85D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -382.300253127994 IErMin= 6 ErrMin= 2.85D-08 + ErrMax= 2.85D-08 EMaxC= 1.00D-01 BMatC= 4.08D-14 BMatP= 3.33D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-03 0.762D-04-0.202D-02 0.107D+00 0.312D+00 0.583D+00 + Coeff: -0.244D-03 0.762D-04-0.202D-02 0.107D+00 0.312D+00 0.583D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.34D-09 MaxDP=7.41D-08 DE= 6.82D-13 OVMax= 4.53D-08 + + SCF Done: E(RB3LYP) = -382.300253128 A.U. after 13 cycles + Convg = 0.4339D-08 -V/T = 2.0167 + KE= 3.760297858748D+02 PE=-1.784698716267D+03 EE= 5.763625409481D+02 + Leave Link 502 at Sun Jun 29 23:41:58 2025, MaxMem= 33554432 cpu: 1.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01795 -10.01788 -10.00754 -10.00754 -10.00665 + Alpha occ. eigenvalues -- -10.00662 -10.00559 -10.00548 -9.99193 -9.99193 + Alpha occ. eigenvalues -- -0.81796 -0.75504 -0.72068 -0.70413 -0.67021 + Alpha occ. eigenvalues -- -0.58511 -0.56058 -0.53191 -0.51212 -0.46191 + Alpha occ. eigenvalues -- -0.43853 -0.41040 -0.39959 -0.39711 -0.37550 + Alpha occ. eigenvalues -- -0.35777 -0.34896 -0.33016 -0.30527 -0.29544 + Alpha occ. eigenvalues -- -0.28089 -0.26315 -0.21604 -0.19752 -0.16006 + Alpha virt. eigenvalues -- 0.04958 0.09073 0.11645 0.18147 0.28032 + Alpha virt. eigenvalues -- 0.31923 0.32955 0.36540 0.37027 0.41287 + Alpha virt. eigenvalues -- 0.41597 0.42156 0.44573 0.46877 0.49587 + Alpha virt. eigenvalues -- 0.53877 0.57055 0.58675 0.61013 0.62652 + Alpha virt. eigenvalues -- 0.64574 0.69281 0.74302 0.80623 0.81603 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.780385 0.500524 -0.029605 -0.012317 -0.029430 0.500966 + 2 C 0.500524 4.806230 0.508294 -0.029430 -0.011748 -0.031087 + 3 C -0.029605 0.508294 4.806999 0.500966 -0.031087 -0.011871 + 4 C -0.012317 -0.029430 0.500966 4.780385 0.500524 -0.029605 + 5 C -0.029430 -0.011748 -0.031087 0.500524 4.806230 0.508294 + 6 C 0.500966 -0.031087 -0.011871 -0.029605 0.508294 4.806999 + 7 H -0.025567 0.388652 -0.025123 0.001439 0.000038 0.001436 + 8 H 0.001432 -0.024991 0.388914 -0.025107 0.001426 0.000038 + 9 H 0.001439 0.000038 0.001436 -0.025567 0.388652 -0.025123 + 10 H -0.025107 0.001426 0.000038 0.001432 -0.024991 0.388914 + 11 C 0.000021 0.000837 -0.025478 0.394478 -0.027176 0.000856 + 12 C 0.000000 0.000033 -0.006226 -0.025466 0.000653 -0.000008 + 13 H -0.000001 -0.000017 0.001008 -0.024484 -0.003009 0.000007 + 14 H 0.000000 0.000000 0.000046 0.001373 -0.000015 0.000000 + 15 H -0.000001 -0.000016 -0.001933 -0.004547 0.000028 -0.000001 + 16 C 0.394478 -0.027176 0.000856 0.000021 0.000837 -0.025478 + 17 C -0.025466 0.000653 -0.000008 0.000000 0.000033 -0.006226 + 18 H -0.024484 -0.003009 0.000007 -0.000001 -0.000017 0.001008 + 19 H 0.001373 -0.000015 0.000000 0.000000 0.000000 0.000046 + 20 H -0.004547 0.000028 -0.000001 -0.000001 -0.000016 -0.001933 + 7 8 9 10 11 12 + 1 C -0.025567 0.001432 0.001439 -0.025107 0.000021 0.000000 + 2 C 0.388652 -0.024991 0.000038 0.001426 0.000837 0.000033 + 3 C -0.025123 0.388914 0.001436 0.000038 -0.025478 -0.006226 + 4 C 0.001439 -0.025107 -0.025567 0.001432 0.394478 -0.025466 + 5 C 0.000038 0.001426 0.388652 -0.024991 -0.027176 0.000653 + 6 C 0.001436 0.000038 -0.025123 0.388914 0.000856 -0.000008 + 7 H 0.587059 -0.003771 0.000002 -0.000035 -0.000016 0.000001 + 8 H -0.003771 0.587090 -0.000035 0.000002 -0.003921 -0.001930 + 9 H 0.000002 -0.000035 0.587059 -0.003771 -0.003911 0.000035 + 10 H -0.000035 0.000002 -0.003771 0.587090 -0.000015 0.000000 + 11 C -0.000016 -0.003921 -0.003911 -0.000015 4.802203 0.598464 + 12 C 0.000001 -0.001930 0.000035 0.000000 0.598464 4.843715 + 13 H 0.000000 0.000037 0.001003 -0.000001 0.386413 -0.025664 + 14 H 0.000000 -0.000025 -0.000002 0.000000 -0.023489 0.386633 + 15 H 0.000005 0.001126 0.000001 0.000000 -0.023984 0.386142 + 16 C -0.003911 -0.000015 -0.000016 -0.003921 0.000000 0.000000 + 17 C 0.000035 0.000000 0.000001 -0.001930 0.000000 0.000000 + 18 H 0.001003 -0.000001 0.000000 0.000037 0.000000 0.000000 + 19 H -0.000002 0.000000 0.000000 -0.000025 0.000000 0.000000 + 20 H 0.000001 0.000000 0.000005 0.001126 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 -0.000001 0.394478 -0.025466 -0.024484 + 2 C -0.000017 0.000000 -0.000016 -0.027176 0.000653 -0.003009 + 3 C 0.001008 0.000046 -0.001933 0.000856 -0.000008 0.000007 + 4 C -0.024484 0.001373 -0.004547 0.000021 0.000000 -0.000001 + 5 C -0.003009 -0.000015 0.000028 0.000837 0.000033 -0.000017 + 6 C 0.000007 0.000000 -0.000001 -0.025478 -0.006226 0.001008 + 7 H 0.000000 0.000000 0.000005 -0.003911 0.000035 0.001003 + 8 H 0.000037 -0.000025 0.001126 -0.000015 0.000000 -0.000001 + 9 H 0.001003 -0.000002 0.000001 -0.000016 0.000001 0.000000 + 10 H -0.000001 0.000000 0.000000 -0.003921 -0.001930 0.000037 + 11 C 0.386413 -0.023489 -0.023984 0.000000 0.000000 0.000000 + 12 C -0.025664 0.386633 0.386142 0.000000 0.000000 0.000000 + 13 H 0.588305 -0.004408 0.002000 0.000000 0.000000 0.000000 + 14 H -0.004408 0.585952 -0.024426 0.000000 0.000000 0.000000 + 15 H 0.002000 -0.024426 0.589052 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 4.802203 0.598464 0.386413 + 17 C 0.000000 0.000000 0.000000 0.598464 4.843715 -0.025664 + 18 H 0.000000 0.000000 0.000000 0.386413 -0.025664 0.588305 + 19 H 0.000000 0.000000 0.000000 -0.023489 0.386633 -0.004408 + 20 H 0.000000 0.000000 0.000000 -0.023984 0.386142 0.002000 + 19 20 + 1 C 0.001373 -0.004547 + 2 C -0.000015 0.000028 + 3 C 0.000000 -0.000001 + 4 C 0.000000 -0.000001 + 5 C 0.000000 -0.000016 + 6 C 0.000046 -0.001933 + 7 H -0.000002 0.000001 + 8 H 0.000000 0.000000 + 9 H 0.000000 0.000005 + 10 H -0.000025 0.001126 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 H 0.000000 0.000000 + 15 H 0.000000 0.000000 + 16 C -0.023489 -0.023984 + 17 C 0.386633 0.386142 + 18 H -0.004408 0.002000 + 19 H 0.585952 -0.024426 + 20 H -0.024426 0.589052 + Mulliken atomic charges: + 1 + 1 C -0.004093 + 2 C -0.079226 + 3 C -0.077231 + 4 C -0.004093 + 5 C -0.079226 + 6 C -0.077231 + 7 H 0.078754 + 8 H 0.079730 + 9 H 0.078754 + 10 H 0.079730 + 11 C -0.075281 + 12 C -0.156382 + 13 H 0.078811 + 14 H 0.078362 + 15 H 0.076554 + 16 C -0.075281 + 17 C -0.156382 + 18 H 0.078811 + 19 H 0.078362 + 20 H 0.076554 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004093 + 2 C -0.000471 + 3 C 0.002499 + 4 C -0.004093 + 5 C -0.000471 + 6 C 0.002499 + 11 C 0.003530 + 12 C -0.001465 + 16 C 0.003530 + 17 C -0.001465 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 1815.7757 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.8150 YY= -50.2925 ZZ= -58.5742 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4122 YY= 2.9347 ZZ= -5.3470 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1664.3045 YYYY= -475.3457 ZZZZ= -47.5456 XXXY= -220.2417 + XXXZ= 0.0000 YYYX= -221.7717 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -358.9673 XXZZ= -328.1119 YYZZ= -100.7347 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -85.5625 + N-N= 4.500061363163D+02 E-N=-1.784698716060D+03 KE= 3.760297858748D+02 + Symmetry AG KE= 1.814872933122D+02 + Symmetry BG KE= 7.819651369328D+00 + Symmetry AU KE= 4.680625563978D+00 + Symmetry BU KE= 1.820422156292D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:41:58 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:41:58 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:41:58 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole =-8.88178420D-15-4.88498131D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008599107 -0.050677114 0.000000000 + 2 6 0.019242148 0.006174197 0.000000000 + 3 6 0.019931429 -0.001547345 0.000000000 + 4 6 -0.008599107 0.050677114 0.000000000 + 5 6 -0.019242148 -0.006174197 0.000000000 + 6 6 -0.019931429 0.001547345 0.000000000 + 7 1 -0.001344315 -0.000187383 0.000000000 + 8 1 -0.001457212 -0.003440606 0.000000000 + 9 1 0.001344315 0.000187383 0.000000000 + 10 1 0.001457212 0.003440606 0.000000000 + 11 6 -0.004622014 -0.039244752 0.000000000 + 12 6 0.013019317 0.023322969 0.000000000 + 13 1 -0.000324805 0.002985725 0.000000000 + 14 1 -0.001996350 -0.001522154 0.000000000 + 15 1 -0.002850430 0.000207408 0.000000000 + 16 6 0.004622014 0.039244752 0.000000000 + 17 6 -0.013019317 -0.023322969 0.000000000 + 18 1 0.000324805 -0.002985725 0.000000000 + 19 1 0.001996350 0.001522154 0.000000000 + 20 1 0.002850430 -0.000207408 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050677114 RMS 0.013861725 + Leave Link 716 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.025406161 RMS 0.008125092 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .81251D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00235 0.00235 0.01514 0.01617 0.01762 + Eigenvalues --- 0.01762 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 + Eigenvalues --- 0.22982 0.24000 0.25000 0.25000 0.28505 + Eigenvalues --- 0.28505 0.33718 0.33718 0.33720 0.33720 + Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.33875 0.42142 0.42486 0.46432 0.46472 + Eigenvalues --- 0.46477 0.46508 0.60481 0.60481 + RFO step: Lambda=-1.61212101D-02 EMin= 2.34697337D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.09218064 RMS(Int)= 0.00222065 + Iteration 2 RMS(Cart)= 0.00317248 RMS(Int)= 0.00000212 + Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 9. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63647 0.02401 0.00000 0.04998 0.04998 2.68645 + R2 2.63598 0.02541 0.00000 0.05283 0.05283 2.68881 + R3 2.91048 -0.01461 0.00000 -0.04851 -0.04851 2.86197 + R4 2.63562 0.01295 0.00000 0.02691 0.02691 2.66253 + R5 2.07805 -0.00122 0.00000 -0.00344 -0.00344 2.07461 + R6 2.63598 0.02541 0.00000 0.05283 0.05283 2.68881 + R7 2.07809 -0.00337 0.00000 -0.00955 -0.00955 2.06855 + R8 2.63647 0.02401 0.00000 0.04998 0.04998 2.68645 + R9 2.91048 -0.01461 0.00000 -0.04851 -0.04851 2.86197 + R10 2.63562 0.01295 0.00000 0.02691 0.02691 2.66253 + R11 2.07805 -0.00122 0.00000 -0.00344 -0.00344 2.07461 + R12 2.07809 -0.00337 0.00000 -0.00955 -0.00955 2.06855 + R13 2.50562 0.02121 0.00000 0.03416 0.03416 2.53978 + R14 2.07542 0.00099 0.00000 0.00279 0.00279 2.07820 + R15 2.07542 -0.00109 0.00000 -0.00308 -0.00308 2.07234 + R16 2.07542 -0.00282 0.00000 -0.00795 -0.00795 2.06747 + R17 2.50562 0.02121 0.00000 0.03416 0.03416 2.53978 + R18 2.07542 0.00099 0.00000 0.00279 0.00279 2.07820 + R19 2.07542 -0.00109 0.00000 -0.00308 -0.00308 2.07234 + R20 2.07542 -0.00282 0.00000 -0.00795 -0.00795 2.06747 + A1 2.09426 -0.00838 0.00000 -0.03273 -0.03273 2.06153 + A2 2.09444 -0.00689 0.00000 -0.02528 -0.02528 2.06916 + A3 2.09449 0.01528 0.00000 0.05802 0.05802 2.15250 + A4 2.09455 0.00513 0.00000 0.02036 0.02036 2.11490 + A5 2.09406 -0.00320 0.00000 -0.01375 -0.01375 2.08031 + A6 2.09458 -0.00194 0.00000 -0.00661 -0.00661 2.08797 + A7 2.09438 0.00325 0.00000 0.01238 0.01238 2.10676 + A8 2.09462 -0.00330 0.00000 -0.01569 -0.01569 2.07893 + A9 2.09419 0.00005 0.00000 0.00331 0.00331 2.09750 + A10 2.09426 -0.00838 0.00000 -0.03273 -0.03273 2.06153 + A11 2.09449 0.01528 0.00000 0.05802 0.05802 2.15250 + A12 2.09444 -0.00689 0.00000 -0.02528 -0.02528 2.06916 + A13 2.09455 0.00513 0.00000 0.02036 0.02036 2.11490 + A14 2.09406 -0.00320 0.00000 -0.01375 -0.01375 2.08031 + A15 2.09458 -0.00194 0.00000 -0.00661 -0.00661 2.08797 + A16 2.09438 0.00325 0.00000 0.01238 0.01238 2.10676 + A17 2.09419 0.00005 0.00000 0.00331 0.00331 2.09750 + A18 2.09462 -0.00330 0.00000 -0.01569 -0.01569 2.07893 + A19 2.14146 0.01736 0.00000 0.07353 0.07353 2.21499 + A20 1.99989 -0.00574 0.00000 -0.02005 -0.02005 1.97984 + A21 2.14183 -0.01162 0.00000 -0.05348 -0.05348 2.08836 + A22 2.14180 -0.00282 0.00000 -0.01600 -0.01600 2.12580 + A23 2.14183 0.00095 0.00000 0.00540 0.00540 2.14723 + A24 1.99956 0.00187 0.00000 0.01060 0.01060 2.01016 + A25 2.14146 0.01736 0.00000 0.07353 0.07353 2.21499 + A26 1.99989 -0.00574 0.00000 -0.02005 -0.02005 1.97984 + A27 2.14183 -0.01162 0.00000 -0.05348 -0.05348 2.08836 + A28 2.14180 -0.00282 0.00000 -0.01600 -0.01600 2.12580 + A29 2.14183 0.00095 0.00000 0.00540 0.00540 2.14723 + A30 1.99956 0.00187 0.00000 0.01060 0.01060 2.01016 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.025406 0.000450 NO + RMS Force 0.008125 0.000300 NO + Maximum Displacement 0.375990 0.001800 NO + RMS Displacement 0.093026 0.001200 NO + Predicted change in Energy=-8.462289D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.232311 -1.416814 0.000000 + 2 6 0 1.315780 -0.496452 0.000000 + 3 6 0 1.091205 0.894486 0.000000 + 4 6 0 -0.232311 1.416814 0.000000 + 5 6 0 -1.315780 0.496452 0.000000 + 6 6 0 -1.091205 -0.894486 0.000000 + 7 1 0 2.344356 -0.880211 0.000000 + 8 1 0 1.950416 1.572695 0.000000 + 9 1 0 -2.344356 0.880211 0.000000 + 10 1 0 -1.950416 -1.572695 0.000000 + 11 6 0 -0.541825 2.899339 0.000000 + 12 6 0 0.345174 3.909066 0.000000 + 13 1 0 -1.618932 3.121297 0.000000 + 14 1 0 0.026326 4.958326 0.000000 + 15 1 0 1.427851 3.751686 0.000000 + 16 6 0 0.541825 -2.899339 0.000000 + 17 6 0 -0.345174 -3.909066 0.000000 + 18 1 0 1.618932 -3.121297 0.000000 + 19 1 0 -0.026326 -4.958326 0.000000 + 20 1 0 -1.427851 -3.751686 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.421609 0.000000 + 3 C 2.465726 1.408950 0.000000 + 4 C 2.871466 2.461131 1.422856 0.000000 + 5 C 2.461131 2.812643 2.439673 1.421609 0.000000 + 6 C 1.422856 2.439673 2.821937 2.465726 1.408950 + 7 H 2.179146 1.097835 2.172541 3.451888 3.910472 + 8 H 3.448050 2.164286 1.094629 2.188286 3.438944 + 9 H 3.451888 3.910472 3.435590 2.179146 1.097835 + 10 H 2.188286 3.438944 3.916432 3.448050 2.164286 + 11 C 4.385027 3.870671 2.585773 1.514490 2.524455 + 12 C 5.327076 4.511171 3.105520 2.558283 3.795353 + 13 H 4.901178 4.658394 3.507638 2.197267 2.642293 + 14 H 6.378466 5.605113 4.201043 3.550944 4.659353 + 15 H 5.304970 4.249616 2.876964 2.864920 4.257236 + 16 C 1.514490 2.524455 3.833396 4.385027 3.870671 + 17 C 2.558283 3.795353 5.013711 5.327076 4.511171 + 18 H 2.197267 2.642293 4.050309 4.901178 4.658394 + 19 H 3.550944 4.659353 5.958547 6.378466 5.605113 + 20 H 2.864920 4.257236 5.285125 5.304970 4.249616 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.435590 0.000000 + 8 H 3.916432 2.484338 0.000000 + 9 H 2.172541 5.008304 4.350242 0.000000 + 10 H 1.094629 4.350242 5.010985 2.484338 0.000000 + 11 C 3.833396 4.755527 2.823340 2.706658 4.688627 + 12 C 5.013711 5.189788 2.834683 4.050622 5.943017 + 13 H 4.050309 5.632026 3.890811 2.355569 4.705682 + 14 H 5.958547 6.281861 3.894177 4.717113 6.823617 + 15 H 5.285125 4.721700 2.240775 4.740772 6.305690 + 16 C 2.585773 2.706658 4.688627 4.755527 2.823340 + 17 C 3.105520 4.050622 5.943017 5.189788 2.834683 + 18 H 3.507638 2.355569 4.705682 5.632026 3.890811 + 19 H 4.201043 4.717113 6.823617 6.281861 3.894177 + 20 H 2.876964 4.740772 6.305690 4.721700 2.240775 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.343993 0.000000 + 13 H 1.099738 2.116198 0.000000 + 14 H 2.135936 1.096636 2.466080 0.000000 + 15 H 2.146187 1.094055 3.111314 1.849392 0.000000 + 16 C 5.899065 6.811245 6.396634 7.874556 6.709782 + 17 C 6.811245 7.848553 7.144821 8.875171 7.863253 + 18 H 6.396634 7.144821 7.032335 8.235089 6.875638 + 19 H 7.874556 8.875171 8.235089 9.916791 8.830568 + 20 H 6.709782 7.863253 6.875638 8.830568 8.028426 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.343993 0.000000 + 18 H 1.099738 2.116198 0.000000 + 19 H 2.135936 1.096636 2.466080 0.000000 + 20 H 2.146187 1.094055 3.111314 1.849392 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.232614 0.736201 0.000000 + 2 6 0 -0.021230 1.406161 0.000000 + 3 6 0 -1.232614 0.686655 0.000000 + 4 6 0 -1.232614 -0.736201 0.000000 + 5 6 0 0.021230 -1.406161 0.000000 + 6 6 0 1.232614 -0.686655 0.000000 + 7 1 0 -0.041853 2.503802 0.000000 + 8 1 0 -2.178888 1.236908 0.000000 + 9 1 0 0.041853 -2.503802 0.000000 + 10 1 0 2.178888 -1.236908 0.000000 + 11 6 0 -2.498011 -1.568338 0.000000 + 12 6 0 -3.762857 -1.113936 0.000000 + 13 1 0 -2.309067 -2.651724 0.000000 + 14 1 0 -4.621811 -1.795705 0.000000 + 15 1 0 -4.013913 -0.049076 0.000000 + 16 6 0 2.498011 1.568338 0.000000 + 17 6 0 3.762857 1.113936 0.000000 + 18 1 0 2.309067 2.651724 0.000000 + 19 1 0 4.621811 1.795705 0.000000 + 20 1 0 4.013913 0.049076 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6171159 0.6775409 0.5908381 + Leave Link 202 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 444.3623398219 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.2 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -382.195763114601 + Leave Link 401 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169288 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755635. + IEnd= 199234 IEndB= 199234 NGot= 33554432 MDV= 31700106 + LenX= 31700106 LenY= 31696065 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.293430177831 + DIIS: error= 1.10D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.293430177831 IErMin= 1 ErrMin= 1.10D-02 + ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 6.88D-03 BMatP= 6.88D-03 + IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=5.66D-03 MaxDP=5.79D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -382.258793232967 Delta-E= 0.034636944864 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -382.293430177831 IErMin= 1 ErrMin= 1.10D-02 + ErrMax= 1.74D-02 EMaxC= 1.00D+00 BMatC= 3.55D-02 BMatP= 6.88D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.850D+00 0.150D+00 + Coeff: 0.850D+00 0.150D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.98D-03 MaxDP=3.53D-02 DE= 3.46D-02 OVMax= 1.63D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.306976125464 Delta-E= -0.048182892497 Rises=F Damp=F + DIIS: error= 2.21D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.306976125464 IErMin= 3 ErrMin= 2.21D-03 + ErrMax= 2.21D-03 EMaxC= 1.00D+00 BMatC= 4.97D-04 BMatP= 6.88D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.442D-01 0.937D-01 0.951D+00 + Coeff: -0.442D-01 0.937D-01 0.951D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=7.73D-04 MaxDP=1.53D-02 DE=-4.82D-02 OVMax= 9.56D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.307225952518 Delta-E= -0.000249827054 Rises=F Damp=F + DIIS: error= 2.91D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.307225952518 IErMin= 3 ErrMin= 2.21D-03 + ErrMax= 2.91D-03 EMaxC= 1.00D+00 BMatC= 3.37D-04 BMatP= 4.97D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.387D-01 0.470D-01 0.590D+00 0.402D+00 + Coeff: -0.387D-01 0.470D-01 0.590D+00 0.402D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=3.94D-04 MaxDP=9.70D-03 DE=-2.50D-04 OVMax= 7.24D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -382.307644098667 Delta-E= -0.000418146149 Rises=F Damp=F + DIIS: error= 3.09D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.307644098667 IErMin= 5 ErrMin= 3.09D-04 + ErrMax= 3.09D-04 EMaxC= 1.00D+00 BMatC= 3.83D-06 BMatP= 3.37D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.649D-02 0.506D-02 0.933D-01 0.128D+00 0.780D+00 + Coeff: -0.649D-02 0.506D-02 0.933D-01 0.128D+00 0.780D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=5.71D-05 MaxDP=1.14D-03 DE=-4.18D-04 OVMax= 1.15D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.307647892276 Delta-E= -0.000003793608 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.307647892276 IErMin= 6 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 EMaxC= 1.00D+00 BMatC= 1.01D-06 BMatP= 3.83D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-02 0.657D-04 0.188D-01 0.498D-01 0.448D+00 0.485D+00 + Coeff: -0.138D-02 0.657D-04 0.188D-01 0.498D-01 0.448D+00 0.485D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=3.19D-04 DE=-3.79D-06 OVMax= 3.03D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.307649162303 Delta-E= -0.000001270027 Rises=F Damp=F + DIIS: error= 4.99D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.307649162303 IErMin= 7 ErrMin= 4.99D-06 + ErrMax= 4.99D-06 EMaxC= 1.00D+00 BMatC= 1.52D-09 BMatP= 1.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.210D-03-0.431D-04 0.291D-02 0.953D-02 0.862D-01 0.105D+00 + Coeff-Com: 0.796D+00 + Coeff: -0.210D-03-0.431D-04 0.291D-02 0.953D-02 0.862D-01 0.105D+00 + Coeff: 0.796D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.87D-05 DE=-1.27D-06 OVMax= 6.93D-06 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.307648308259 Delta-E= 0.000000854044 Rises=F Damp=F + DIIS: error= 9.96D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.307648308259 IErMin= 1 ErrMin= 9.96D-06 + ErrMax= 9.96D-06 EMaxC= 1.00D+00 BMatC= 2.41D-09 BMatP= 2.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.87D-05 DE= 8.54D-07 OVMax= 1.49D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -382.307648311409 Delta-E= -0.000000003150 Rises=F Damp=F + DIIS: error= 4.75D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.307648311409 IErMin= 2 ErrMin= 4.75D-06 + ErrMax= 4.75D-06 EMaxC= 1.00D+00 BMatC= 9.62D-10 BMatP= 2.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D+00 0.646D+00 + Coeff: 0.354D+00 0.646D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=9.80D-07 MaxDP=1.81D-05 DE=-3.15D-09 OVMax= 9.79D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.307648312397 Delta-E= -0.000000000989 Rises=F Damp=F + DIIS: error= 2.41D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.307648312397 IErMin= 3 ErrMin= 2.41D-06 + ErrMax= 2.41D-06 EMaxC= 1.00D+00 BMatC= 2.29D-10 BMatP= 9.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.693D-02 0.322D+00 0.685D+00 + Coeff: -0.693D-02 0.322D+00 0.685D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=3.26D-07 MaxDP=5.97D-06 DE=-9.89D-10 OVMax= 2.72D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.307648312667 Delta-E= -0.000000000269 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.307648312667 IErMin= 4 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 EMaxC= 1.00D+00 BMatC= 7.90D-12 BMatP= 2.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-01 0.143D+00 0.329D+00 0.539D+00 + Coeff: -0.116D-01 0.143D+00 0.329D+00 0.539D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=6.75D-08 MaxDP=9.18D-07 DE=-2.69D-10 OVMax= 3.26D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -382.307648312679 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 8.24D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.307648312679 IErMin= 5 ErrMin= 8.24D-08 + ErrMax= 8.24D-08 EMaxC= 1.00D+00 BMatC= 2.61D-13 BMatP= 7.90D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-02 0.542D-01 0.123D+00 0.249D+00 0.579D+00 + Coeff: -0.512D-02 0.542D-01 0.123D+00 0.249D+00 0.579D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.48D-08 MaxDP=3.55D-07 DE=-1.23D-11 OVMax= 2.81D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.307648312679 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.23D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -382.307648312679 IErMin= 6 ErrMin= 4.23D-08 + ErrMax= 4.23D-08 EMaxC= 1.00D+00 BMatC= 7.95D-14 BMatP= 2.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-03 0.458D-02 0.707D-02 0.447D-01 0.372D+00 0.572D+00 + Coeff: -0.666D-03 0.458D-02 0.707D-02 0.447D-01 0.372D+00 0.572D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=6.46D-09 MaxDP=1.49D-07 DE= 3.41D-13 OVMax= 1.29D-07 + + SCF Done: E(RB3LYP) = -382.307648313 A.U. after 13 cycles + Convg = 0.6460D-08 -V/T = 2.0173 + KE= 3.757962354340D+02 PE=-1.773323523874D+03 EE= 5.708573003059D+02 + Leave Link 502 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 1.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.4 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole =-8.88178420D-16-9.76996262D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000092862 -0.009422505 0.000000000 + 2 6 -0.002922970 0.006638815 0.000000000 + 3 6 -0.002727058 -0.006544501 0.000000000 + 4 6 0.000092862 0.009422505 0.000000000 + 5 6 0.002922970 -0.006638815 0.000000000 + 6 6 0.002727058 0.006544501 0.000000000 + 7 1 0.000552513 -0.000140642 0.000000000 + 8 1 0.001482558 0.002281942 0.000000000 + 9 1 -0.000552513 0.000140642 0.000000000 + 10 1 -0.001482558 -0.002281942 0.000000000 + 11 6 0.002790502 -0.009858057 0.000000000 + 12 6 -0.000650445 0.000577179 0.000000000 + 13 1 -0.000279625 0.001613192 0.000000000 + 14 1 -0.001625961 -0.000642499 0.000000000 + 15 1 0.001635607 -0.001902859 0.000000000 + 16 6 -0.002790502 0.009858057 0.000000000 + 17 6 0.000650445 -0.000577179 0.000000000 + 18 1 0.000279625 -0.001613192 0.000000000 + 19 1 0.001625961 0.000642499 0.000000000 + 20 1 -0.001635607 0.001902859 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009858057 RMS 0.003251487 + Leave Link 716 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.010379054 RMS 0.002107307 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .21073D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -7.40D-03 DEPred=-8.46D-03 R= 8.74D-01 + SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6970D-01 + Trust test= 8.74D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01490 0.01600 0.01729 + Eigenvalues --- 0.01729 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15433 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16072 0.21930 0.22000 0.22333 + Eigenvalues --- 0.22958 0.23368 0.24942 0.25000 0.28123 + Eigenvalues --- 0.28505 0.33718 0.33720 0.33720 0.33802 + Eigenvalues --- 0.33863 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.34177 0.42142 0.42697 0.45683 0.46467 + Eigenvalues --- 0.46473 0.52352 0.60481 0.62559 + RFO step: Lambda=-1.23433807D-03 EMin= 2.34697337D-03 + Quartic linear search produced a step of -0.03780. + Iteration 1 RMS(Cart)= 0.01786715 RMS(Int)= 0.00003855 + Iteration 2 RMS(Cart)= 0.00004593 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 9.75D-12 for atom 10. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68645 -0.00016 -0.00189 0.00524 0.00335 2.68980 + R2 2.68881 -0.00315 -0.00200 -0.00061 -0.00260 2.68620 + R3 2.86197 -0.01038 0.00183 -0.04020 -0.03837 2.82360 + R4 2.66253 -0.00595 -0.00102 -0.00927 -0.01028 2.65225 + R5 2.07461 0.00057 0.00013 0.00123 0.00136 2.07597 + R6 2.68881 -0.00315 -0.00200 -0.00061 -0.00260 2.68620 + R7 2.06855 0.00258 0.00036 0.00627 0.00663 2.07518 + R8 2.68645 -0.00016 -0.00189 0.00524 0.00335 2.68980 + R9 2.86197 -0.01038 0.00183 -0.04020 -0.03837 2.82360 + R10 2.66253 -0.00595 -0.00102 -0.00927 -0.01028 2.65225 + R11 2.07461 0.00057 0.00013 0.00123 0.00136 2.07597 + R12 2.06855 0.00258 0.00036 0.00627 0.00663 2.07518 + R13 2.53978 -0.00190 -0.00129 0.00081 -0.00048 2.53930 + R14 2.07820 0.00060 -0.00011 0.00201 0.00190 2.08010 + R15 2.07234 -0.00014 0.00012 -0.00074 -0.00063 2.07172 + R16 2.06747 0.00189 0.00030 0.00447 0.00477 2.07224 + R17 2.53978 -0.00190 -0.00129 0.00081 -0.00048 2.53930 + R18 2.07820 0.00060 -0.00011 0.00201 0.00190 2.08010 + R19 2.07234 -0.00014 0.00012 -0.00074 -0.00063 2.07172 + R20 2.06747 0.00189 0.00030 0.00447 0.00477 2.07224 + A1 2.06153 -0.00023 0.00124 -0.00450 -0.00326 2.05826 + A2 2.06916 0.00226 0.00096 0.00590 0.00686 2.07602 + A3 2.15250 -0.00203 -0.00219 -0.00140 -0.00360 2.14891 + A4 2.11490 0.00033 -0.00077 0.00360 0.00283 2.11774 + A5 2.08031 -0.00010 0.00052 -0.00180 -0.00128 2.07903 + A6 2.08797 -0.00023 0.00025 -0.00180 -0.00155 2.08642 + A7 2.10676 -0.00010 -0.00047 0.00089 0.00043 2.10719 + A8 2.07893 0.00095 0.00059 0.00393 0.00452 2.08345 + A9 2.09750 -0.00086 -0.00013 -0.00482 -0.00495 2.09255 + A10 2.06153 -0.00023 0.00124 -0.00450 -0.00326 2.05826 + A11 2.15250 -0.00203 -0.00219 -0.00140 -0.00360 2.14891 + A12 2.06916 0.00226 0.00096 0.00590 0.00686 2.07602 + A13 2.11490 0.00033 -0.00077 0.00360 0.00283 2.11774 + A14 2.08031 -0.00010 0.00052 -0.00180 -0.00128 2.07903 + A15 2.08797 -0.00023 0.00025 -0.00180 -0.00155 2.08642 + A16 2.10676 -0.00010 -0.00047 0.00089 0.00043 2.10719 + A17 2.09750 -0.00086 -0.00013 -0.00482 -0.00495 2.09255 + A18 2.07893 0.00095 0.00059 0.00393 0.00452 2.08345 + A19 2.21499 -0.00230 -0.00278 -0.00200 -0.00478 2.21021 + A20 1.97984 0.00273 0.00076 0.01223 0.01298 1.99282 + A21 2.08836 -0.00043 0.00202 -0.01022 -0.00820 2.08016 + A22 2.12580 -0.00127 0.00060 -0.00930 -0.00870 2.11710 + A23 2.14723 -0.00107 -0.00020 -0.00579 -0.00599 2.14124 + A24 2.01016 0.00234 -0.00040 0.01509 0.01469 2.02485 + A25 2.21499 -0.00230 -0.00278 -0.00200 -0.00478 2.21021 + A26 1.97984 0.00273 0.00076 0.01223 0.01298 1.99282 + A27 2.08836 -0.00043 0.00202 -0.01022 -0.00820 2.08016 + A28 2.12580 -0.00127 0.00060 -0.00930 -0.00870 2.11710 + A29 2.14723 -0.00107 -0.00020 -0.00579 -0.00599 2.14124 + A30 2.01016 0.00234 -0.00040 0.01509 0.01469 2.02485 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 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D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.010379 0.000450 NO + RMS Force 0.002107 0.000300 NO + Maximum Displacement 0.072578 0.001800 NO + RMS Displacement 0.017881 0.001200 NO + Predicted change in Energy=-6.366098D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.236914 -1.415412 0.000000 + 2 6 0 1.315742 -0.486897 0.000000 + 3 6 0 1.086990 0.897844 0.000000 + 4 6 0 -0.236914 1.415412 0.000000 + 5 6 0 -1.315742 0.486897 0.000000 + 6 6 0 -1.086990 -0.897844 0.000000 + 7 1 0 2.346975 -0.865554 0.000000 + 8 1 0 1.943375 1.585240 0.000000 + 9 1 0 -2.346975 0.865554 0.000000 + 10 1 0 -1.943375 -1.585240 0.000000 + 11 6 0 -0.541720 2.878179 0.000000 + 12 6 0 0.350314 3.883120 0.000000 + 13 1 0 -1.616746 3.114729 0.000000 + 14 1 0 0.027860 4.930931 0.000000 + 15 1 0 1.433662 3.713279 0.000000 + 16 6 0 0.541720 -2.878179 0.000000 + 17 6 0 -0.350314 -3.883120 0.000000 + 18 1 0 1.616746 -3.114729 0.000000 + 19 1 0 -0.027860 -4.930931 0.000000 + 20 1 0 -1.433662 -3.713279 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423380 0.000000 + 3 C 2.464505 1.403508 0.000000 + 4 C 2.870206 2.455509 1.421478 0.000000 + 5 C 2.455509 2.805884 2.437622 1.423380 0.000000 + 6 C 1.421478 2.437622 2.819696 2.464505 1.403508 + 7 H 2.180528 1.098555 2.167287 3.446635 3.904436 + 8 H 3.451945 2.165104 1.098138 2.186893 3.439215 + 9 H 3.446635 3.904436 3.434117 2.180528 1.098555 + 10 H 2.186893 3.439215 3.917757 3.451945 2.165104 + 11 C 4.363622 3.843683 2.564064 1.494186 2.513432 + 12 C 5.299746 4.475389 3.074828 2.536616 3.782866 + 13 H 4.894715 4.644480 3.496394 2.188975 2.645015 + 14 H 6.349786 5.568797 4.169838 3.525476 4.642705 + 15 H 5.266468 4.201831 2.836698 2.840954 4.238958 + 16 C 1.494186 2.513432 3.815189 4.363622 3.843683 + 17 C 2.536616 3.782866 4.992340 5.299746 4.475389 + 18 H 2.188975 2.645015 4.047391 4.894715 4.644480 + 19 H 3.525476 4.642705 5.934434 6.349786 5.568797 + 20 H 2.840954 4.238958 5.255106 5.266468 4.201831 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.434117 0.000000 + 8 H 3.917757 2.483805 0.000000 + 9 H 2.167287 5.002990 4.350293 0.000000 + 10 H 1.098138 4.350293 5.015852 2.483805 0.000000 + 11 C 3.815189 4.728647 2.801319 2.703628 4.678327 + 12 C 4.992340 5.151366 2.796086 4.047354 5.929922 + 13 H 4.047391 5.617272 3.874764 2.364745 4.711305 + 14 H 5.934434 6.243200 3.855236 4.708198 6.807809 + 15 H 5.255106 4.669032 2.188231 4.733155 6.283207 + 16 C 2.564064 2.703628 4.678327 4.728647 2.801319 + 17 C 3.074828 4.047354 5.929922 5.151366 2.796086 + 18 H 3.496394 2.364745 4.711305 5.617272 3.874764 + 19 H 4.169838 4.708198 6.807809 6.243200 3.855236 + 20 H 2.836698 4.733155 6.283207 4.669032 2.188231 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.343738 0.000000 + 13 H 1.100744 2.111812 0.000000 + 14 H 2.130309 1.096305 2.450168 0.000000 + 15 H 2.144651 1.096581 3.108578 1.859827 0.000000 + 16 C 5.857431 6.764008 6.369766 7.825999 6.651532 + 17 C 6.764008 7.797780 7.111522 8.822161 7.803067 + 18 H 6.369766 7.111522 7.018662 8.201049 6.830462 + 19 H 7.825999 8.822161 8.201049 9.862020 8.766894 + 20 H 6.651532 7.803067 6.830462 8.766894 7.960862 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.343738 0.000000 + 18 H 1.100744 2.111812 0.000000 + 19 H 2.130309 1.096305 2.450168 0.000000 + 20 H 2.144651 1.096581 3.108578 1.859827 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231993 0.736012 0.000000 + 2 6 0 -0.025594 1.402709 0.000000 + 3 6 0 -1.231993 0.685466 0.000000 + 4 6 0 -1.231993 -0.736012 0.000000 + 5 6 0 0.025594 -1.402709 0.000000 + 6 6 0 1.231993 -0.685466 0.000000 + 7 1 0 -0.048407 2.501026 0.000000 + 8 1 0 -2.184020 1.232781 0.000000 + 9 1 0 0.048407 -2.501026 0.000000 + 10 1 0 2.184020 -1.232781 0.000000 + 11 6 0 -2.483370 -1.552497 0.000000 + 12 6 0 -3.744125 -1.087600 0.000000 + 13 1 0 -2.312259 -2.639860 0.000000 + 14 1 0 -4.602604 -1.769434 0.000000 + 15 1 0 -3.980395 -0.016775 0.000000 + 16 6 0 2.483370 1.552497 0.000000 + 17 6 0 3.744125 1.087600 0.000000 + 18 1 0 2.312259 2.639860 0.000000 + 19 1 0 4.602604 1.769434 0.000000 + 20 1 0 3.980395 0.016775 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6210679 0.6859519 0.5972901 + Leave Link 202 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 446.0066132815 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.2 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -382.196215776776 + Leave Link 401 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169288 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755635. + IEnd= 199234 IEndB= 199234 NGot= 33554432 MDV= 31700106 + LenX= 31700106 LenY= 31696065 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.308026435061 + DIIS: error= 8.95D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308026435061 IErMin= 1 ErrMin= 8.95D-04 + ErrMax= 8.95D-04 EMaxC= 1.00D-01 BMatC= 9.70D-05 BMatP= 9.70D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.95D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.78D-04 MaxDP=4.15D-03 OVMax= 6.87D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.308213084231 Delta-E= -0.000186649170 Rises=F Damp=F + DIIS: error= 5.63D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308213084231 IErMin= 2 ErrMin= 5.63D-04 + ErrMax= 5.63D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 9.70D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03 + Coeff-Com: 0.928D-01 0.907D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.922D-01 0.908D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.66D-04 MaxDP=3.81D-03 DE=-1.87D-04 OVMax= 1.96D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.308196209683 Delta-E= 0.000016874548 Rises=F Damp=F + DIIS: error= 7.95D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308213084231 IErMin= 2 ErrMin= 5.63D-04 + ErrMax= 7.95D-04 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 2.62D-01 WtEn= 7.38D-01 + Coeff-Com: -0.391D-01 0.626D+00 0.413D+00 + Coeff-En: 0.000D+00 0.658D+00 0.342D+00 + Coeff: -0.102D-01 0.650D+00 0.361D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=9.01D-05 MaxDP=2.23D-03 DE= 1.69D-05 OVMax= 1.83D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.308227222478 Delta-E= -0.000031012794 Rises=F Damp=F + DIIS: error= 7.62D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308227222478 IErMin= 4 ErrMin= 7.62D-05 + ErrMax= 7.62D-05 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.07D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.252D+00 0.109D+00 0.657D+00 + Coeff: -0.187D-01 0.252D+00 0.109D+00 0.657D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=1.78D-04 DE=-3.10D-05 OVMax= 2.10D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.308227534434 Delta-E= -0.000000311956 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308227534434 IErMin= 5 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-03-0.134D-01-0.332D-01 0.280D+00 0.767D+00 + Coeff: -0.361D-03-0.134D-01-0.332D-01 0.280D+00 0.767D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.70D-06 MaxDP=3.80D-05 DE=-3.12D-07 OVMax= 6.04D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -382.308229675957 Delta-E= -0.000002141524 Rises=F Damp=F + DIIS: error= 9.33D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308229675957 IErMin= 1 ErrMin= 9.33D-06 + ErrMax= 9.33D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.70D-06 MaxDP=3.80D-05 DE=-2.14D-06 OVMax= 8.79D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308229679559 Delta-E= -0.000000003601 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308229679559 IErMin= 2 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D+00 0.864D+00 + Coeff: 0.136D+00 0.864D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.32D-07 MaxDP=9.48D-06 DE=-3.60D-09 OVMax= 9.03D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.308229679563 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.77D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.308229679563 IErMin= 2 ErrMin= 1.49D-06 + ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 2.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.216D-02 0.502D+00 0.500D+00 + Coeff: -0.216D-02 0.502D+00 0.500D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=7.51D-06 DE=-4.77D-12 OVMax= 6.14D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.308229679827 Delta-E= -0.000000000263 Rises=F Damp=F + DIIS: error= 6.44D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308229679827 IErMin= 4 ErrMin= 6.44D-07 + ErrMax= 6.44D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 2.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-01 0.239D+00 0.295D+00 0.477D+00 + Coeff: -0.115D-01 0.239D+00 0.295D+00 0.477D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.70D-08 MaxDP=1.98D-06 DE=-2.63D-10 OVMax= 1.38D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.308229679848 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 7.96D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308229679848 IErMin= 5 ErrMin= 7.96D-08 + ErrMax= 7.96D-08 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 1.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.571D-02 0.902D-01 0.123D+00 0.242D+00 0.551D+00 + Coeff: -0.571D-02 0.902D-01 0.123D+00 0.242D+00 0.551D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=2.98D-07 DE=-2.13D-11 OVMax= 2.88D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.308229679849 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.28D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308229679849 IErMin= 6 ErrMin= 2.28D-08 + ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 5.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-02 0.134D-01 0.231D-01 0.466D-01 0.205D+00 0.713D+00 + Coeff: -0.108D-02 0.134D-01 0.231D-01 0.466D-01 0.205D+00 0.713D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=4.62D-09 MaxDP=6.78D-08 DE=-7.96D-13 OVMax= 7.60D-08 + + SCF Done: E(RB3LYP) = -382.308229680 A.U. after 11 cycles + Convg = 0.4619D-08 -V/T = 2.0172 + KE= 3.758481513567D+02 PE=-1.776632078022D+03 EE= 5.724690837041D+02 + Leave Link 502 at Sun Jun 29 23:42:03 2025, MaxMem= 33554432 cpu: 1.4 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:42:03 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:42:03 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole =-1.33226763D-14 3.99680289D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000241413 0.002002316 0.000000000 + 2 6 -0.001118927 0.001574263 0.000000000 + 3 6 -0.000121872 -0.001592267 0.000000000 + 4 6 -0.000241413 -0.002002316 0.000000000 + 5 6 0.001118927 -0.001574263 0.000000000 + 6 6 0.000121872 0.001592267 0.000000000 + 7 1 -0.000046404 -0.000258053 0.000000000 + 8 1 -0.000468267 -0.000133978 0.000000000 + 9 1 0.000046404 0.000258053 0.000000000 + 10 1 0.000468267 0.000133978 0.000000000 + 11 6 -0.001103615 0.001142400 0.000000000 + 12 6 0.000912227 0.000971244 0.000000000 + 13 1 0.000424584 0.000621220 0.000000000 + 14 1 -0.000144090 -0.000082859 0.000000000 + 15 1 -0.000494136 -0.000129248 0.000000000 + 16 6 0.001103615 -0.001142400 0.000000000 + 17 6 -0.000912227 -0.000971244 0.000000000 + 18 1 -0.000424584 -0.000621220 0.000000000 + 19 1 0.000144090 0.000082859 0.000000000 + 20 1 0.000494136 0.000129248 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002002316 RMS 0.000725883 + Leave Link 716 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.002554371 RMS 0.000545372 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .54537D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -5.81D-04 DEPred=-6.37D-04 R= 9.13D-01 + SS= 1.41D+00 RLast= 6.90D-02 DXNew= 8.4853D-01 2.0709D-01 + Trust test= 9.13D-01 RLast= 6.90D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01488 0.01598 0.01714 + Eigenvalues --- 0.01714 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.13993 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16035 0.16097 0.22000 0.22020 0.22593 + Eigenvalues --- 0.22938 0.22954 0.25000 0.26106 0.28505 + Eigenvalues --- 0.32341 0.33718 0.33720 0.33723 0.33799 + Eigenvalues --- 0.33870 0.33875 0.33875 0.33875 0.33883 + Eigenvalues --- 0.36776 0.42128 0.42696 0.45205 0.46473 + Eigenvalues --- 0.46741 0.50406 0.60481 0.62753 + RFO step: Lambda=-7.04924159D-05 EMin= 2.34697337D-03 + Quartic linear search produced a step of -0.08355. + Iteration 1 RMS(Cart)= 0.00390724 RMS(Int)= 0.00000580 + Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 2.96D-12 for atom 14. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68980 -0.00088 -0.00028 -0.00133 -0.00161 2.68819 + R2 2.68620 -0.00034 0.00022 -0.00104 -0.00083 2.68538 + R3 2.82360 0.00255 0.00321 0.00318 0.00639 2.82999 + R4 2.65225 -0.00124 0.00086 -0.00371 -0.00285 2.64940 + R5 2.07597 0.00005 -0.00011 0.00030 0.00018 2.07615 + R6 2.68620 -0.00034 0.00022 -0.00104 -0.00083 2.68538 + R7 2.07518 -0.00045 -0.00055 -0.00035 -0.00090 2.07428 + R8 2.68980 -0.00088 -0.00028 -0.00133 -0.00161 2.68819 + R9 2.82360 0.00255 0.00321 0.00318 0.00639 2.82999 + R10 2.65225 -0.00124 0.00086 -0.00371 -0.00285 2.64940 + R11 2.07597 0.00005 -0.00011 0.00030 0.00018 2.07615 + R12 2.07518 -0.00045 -0.00055 -0.00035 -0.00090 2.07428 + R13 2.53930 0.00075 0.00004 0.00100 0.00104 2.54034 + R14 2.08010 -0.00028 -0.00016 -0.00050 -0.00066 2.07944 + R15 2.07172 -0.00004 0.00005 -0.00017 -0.00012 2.07160 + R16 2.07224 -0.00047 -0.00040 -0.00064 -0.00104 2.07120 + R17 2.53930 0.00075 0.00004 0.00100 0.00104 2.54034 + R18 2.08010 -0.00028 -0.00016 -0.00050 -0.00066 2.07944 + R19 2.07172 -0.00004 0.00005 -0.00017 -0.00012 2.07160 + R20 2.07224 -0.00047 -0.00040 -0.00064 -0.00104 2.07120 + A1 2.05826 -0.00077 0.00027 -0.00329 -0.00302 2.05525 + A2 2.07602 0.00091 -0.00057 0.00422 0.00365 2.07967 + A3 2.14891 -0.00014 0.00030 -0.00093 -0.00063 2.14827 + A4 2.11774 0.00019 -0.00024 0.00100 0.00076 2.11850 + A5 2.07903 -0.00036 0.00011 -0.00198 -0.00187 2.07716 + A6 2.08642 0.00017 0.00013 0.00098 0.00111 2.08753 + A7 2.10719 0.00058 -0.00004 0.00229 0.00225 2.10944 + A8 2.08345 -0.00009 -0.00038 0.00057 0.00019 2.08364 + A9 2.09255 -0.00049 0.00041 -0.00286 -0.00245 2.09010 + A10 2.05826 -0.00077 0.00027 -0.00329 -0.00302 2.05525 + A11 2.14891 -0.00014 0.00030 -0.00093 -0.00063 2.14827 + A12 2.07602 0.00091 -0.00057 0.00422 0.00365 2.07967 + A13 2.11774 0.00019 -0.00024 0.00100 0.00076 2.11850 + A14 2.07903 -0.00036 0.00011 -0.00198 -0.00187 2.07716 + A15 2.08642 0.00017 0.00013 0.00098 0.00111 2.08753 + A16 2.10719 0.00058 -0.00004 0.00229 0.00225 2.10944 + A17 2.09255 -0.00049 0.00041 -0.00286 -0.00245 2.09010 + A18 2.08345 -0.00009 -0.00038 0.00057 0.00019 2.08364 + A19 2.21021 -0.00002 0.00040 -0.00070 -0.00030 2.20991 + A20 1.99282 0.00073 -0.00108 0.00580 0.00472 1.99754 + A21 2.08016 -0.00071 0.00069 -0.00510 -0.00442 2.07574 + A22 2.11710 -0.00009 0.00073 -0.00163 -0.00090 2.11620 + A23 2.14124 -0.00017 0.00050 -0.00172 -0.00122 2.14002 + A24 2.02485 0.00025 -0.00123 0.00335 0.00212 2.02697 + A25 2.21021 -0.00002 0.00040 -0.00070 -0.00030 2.20991 + A26 1.99282 0.00073 -0.00108 0.00580 0.00472 1.99754 + A27 2.08016 -0.00071 0.00069 -0.00510 -0.00442 2.07574 + A28 2.11710 -0.00009 0.00073 -0.00163 -0.00090 2.11620 + A29 2.14124 -0.00017 0.00050 -0.00172 -0.00122 2.14002 + A30 2.02485 0.00025 -0.00123 0.00335 0.00212 2.02697 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.002554 0.000450 NO + RMS Force 0.000545 0.000300 NO + Maximum Displacement 0.019431 0.001800 NO + RMS Displacement 0.003904 0.001200 NO + Predicted change in Energy=-4.014690D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239130 -1.415802 0.000000 + 2 6 0 1.314996 -0.485155 0.000000 + 3 6 0 1.084096 0.897700 0.000000 + 4 6 0 -0.239130 1.415802 0.000000 + 5 6 0 -1.314996 0.485155 0.000000 + 6 6 0 -1.084096 -0.897700 0.000000 + 7 1 0 2.346554 -0.863203 0.000000 + 8 1 0 1.938784 1.586444 0.000000 + 9 1 0 -2.346554 0.863203 0.000000 + 10 1 0 -1.938784 -1.586444 0.000000 + 11 6 0 -0.542933 2.882230 0.000000 + 12 6 0 0.350927 3.886287 0.000000 + 13 1 0 -1.616211 3.125011 0.000000 + 14 1 0 0.029068 4.934214 0.000000 + 15 1 0 1.433278 3.713641 0.000000 + 16 6 0 0.542933 -2.882230 0.000000 + 17 6 0 -0.350927 -3.886287 0.000000 + 18 1 0 1.616211 -3.125011 0.000000 + 19 1 0 -0.029068 -4.934214 0.000000 + 20 1 0 -1.433278 -3.713641 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422530 0.000000 + 3 C 2.462978 1.402000 0.000000 + 4 C 2.871710 2.455391 1.421041 0.000000 + 5 C 2.455391 2.803276 2.434304 1.422530 0.000000 + 6 C 1.421041 2.434304 2.815052 2.462978 1.402000 + 7 H 2.178670 1.098651 2.166699 3.446684 3.901925 + 8 H 3.449971 2.163477 1.097661 2.184589 3.435101 + 9 H 3.446684 3.901925 3.430824 2.178670 1.098651 + 10 H 2.184589 3.435101 3.912642 3.449971 2.163477 + 11 C 4.368605 3.845931 2.566239 1.497567 2.518343 + 12 C 5.303268 4.476486 3.077204 2.539973 3.787215 + 13 H 4.905230 4.650298 3.500367 2.194936 2.656985 + 14 H 6.353490 5.569845 4.172113 3.528619 4.647649 + 15 H 5.266610 4.200462 2.837508 2.842009 4.239827 + 16 C 1.497567 2.518343 3.818473 4.368605 3.845931 + 17 C 2.539973 3.787215 4.994580 5.303268 4.476486 + 18 H 2.194936 2.656985 4.057752 4.905230 4.650298 + 19 H 3.528619 4.647649 5.937202 6.353490 5.569845 + 20 H 2.842009 4.239827 5.253726 5.266610 4.200462 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.430824 0.000000 + 8 H 3.912642 2.483354 0.000000 + 9 H 2.166699 5.000575 4.345941 0.000000 + 10 H 1.097661 4.345941 5.010264 2.483354 0.000000 + 11 C 3.818473 4.730477 2.799640 2.707308 4.681607 + 12 C 4.994580 5.151717 2.794739 4.051597 5.932416 + 13 H 4.057752 5.622221 3.873652 2.376799 4.722484 + 14 H 5.937202 6.243460 3.854164 4.713461 6.811125 + 15 H 5.253726 4.667074 2.186437 4.734145 6.281855 + 16 C 2.566239 2.707308 4.681607 4.730477 2.799640 + 17 C 3.077204 4.051597 5.932416 5.151717 2.794739 + 18 H 3.500367 2.376799 4.722484 5.622221 3.873652 + 19 H 4.172113 4.713461 6.811125 6.243460 3.854164 + 20 H 2.837508 4.734145 6.281855 4.667074 2.186437 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344290 0.000000 + 13 H 1.100394 2.109307 0.000000 + 14 H 2.130217 1.096241 2.445437 0.000000 + 15 H 2.143981 1.096033 3.105780 1.860538 0.000000 + 16 C 5.865843 6.771240 6.383483 7.833318 6.655692 + 17 C 6.771240 7.804198 7.124552 8.828683 7.806555 + 18 H 6.383483 7.124552 7.036429 8.214021 6.841098 + 19 H 7.833318 8.828683 8.214021 9.868600 8.770625 + 20 H 6.655692 7.806555 6.841098 8.770625 7.961260 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344290 0.000000 + 18 H 1.100394 2.109307 0.000000 + 19 H 2.130217 1.096241 2.445437 0.000000 + 20 H 2.143981 1.096033 3.105780 1.860538 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231163 0.738862 0.000000 + 2 6 0 -0.027679 1.401365 0.000000 + 3 6 0 -1.231163 0.682178 0.000000 + 4 6 0 -1.231163 -0.738862 0.000000 + 5 6 0 0.027679 -1.401365 0.000000 + 6 6 0 1.231163 -0.682178 0.000000 + 7 1 0 -0.051752 2.499752 0.000000 + 8 1 0 -2.184111 1.226924 0.000000 + 9 1 0 0.051752 -2.499752 0.000000 + 10 1 0 2.184111 -1.226924 0.000000 + 11 6 0 -2.485887 -1.556404 0.000000 + 12 6 0 -3.746727 -1.090142 0.000000 + 13 1 0 -2.320647 -2.644320 0.000000 + 14 1 0 -4.605175 -1.771914 0.000000 + 15 1 0 -3.980583 -0.019348 0.000000 + 16 6 0 2.485887 1.556404 0.000000 + 17 6 0 3.746727 1.090142 0.000000 + 18 1 0 2.320647 2.644320 0.000000 + 19 1 0 4.605175 1.771914 0.000000 + 20 1 0 3.980583 0.019348 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6285624 0.6847152 0.5964769 + Leave Link 202 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 445.8866004584 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169288 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755635. + IEnd= 199234 IEndB= 199234 NGot= 33554432 MDV= 31700106 + LenX= 31700106 LenY= 31696065 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -382.308257414566 + DIIS: error= 2.20D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308257414566 IErMin= 1 ErrMin= 2.20D-04 + ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 5.78D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.28D-05 MaxDP=6.87D-04 OVMax= 9.90D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -382.308267640038 Delta-E= -0.000010225471 Rises=F Damp=F + DIIS: error= 9.15D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308267640038 IErMin= 2 ErrMin= 9.15D-05 + ErrMax= 9.15D-05 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 5.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-01 0.965D+00 + Coeff: 0.354D-01 0.965D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.77D-05 MaxDP=4.35D-04 DE=-1.02D-05 OVMax= 3.35D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -382.308267297920 Delta-E= 0.000000342118 Rises=F Damp=F + DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308267640038 IErMin= 2 ErrMin= 9.15D-05 + ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 3.33D-07 + IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 + Coeff-Com: -0.325D-01 0.602D+00 0.431D+00 + Coeff-En: 0.000D+00 0.629D+00 0.371D+00 + Coeff: -0.155D-01 0.616D+00 0.400D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.57D-05 MaxDP=3.22D-04 DE= 3.42D-07 OVMax= 2.31D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -382.308268068736 Delta-E= -0.000000770816 Rises=F Damp=F + DIIS: error= 1.82D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308268068736 IErMin= 4 ErrMin= 1.82D-05 + ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-01 0.292D+00 0.208D+00 0.518D+00 + Coeff: -0.183D-01 0.292D+00 0.208D+00 0.518D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=5.40D-05 DE=-7.71D-07 OVMax= 5.84D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -382.308268083000 Delta-E= -0.000000014264 Rises=F Damp=F + DIIS: error= 4.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308268083000 IErMin= 5 ErrMin= 4.14D-06 + ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.281D-02 0.300D-01 0.209D-01 0.215D+00 0.737D+00 + Coeff: -0.281D-02 0.300D-01 0.209D-01 0.215D+00 0.737D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.44D-07 MaxDP=9.64D-06 DE=-1.43D-08 OVMax= 1.27D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -382.308268083857 Delta-E= -0.000000000857 Rises=F Damp=F + DIIS: error= 8.66D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308268083857 IErMin= 6 ErrMin= 8.66D-07 + ErrMax= 8.66D-07 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 7.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-04-0.604D-02-0.482D-02 0.667D-01 0.326D+00 0.618D+00 + Coeff: -0.431D-04-0.604D-02-0.482D-02 0.667D-01 0.326D+00 0.618D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.85D-07 MaxDP=2.01D-06 DE=-8.57D-10 OVMax= 1.85D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308268083931 Delta-E= -0.000000000074 Rises=F Damp=F + DIIS: error= 8.21D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.308268083931 IErMin= 7 ErrMin= 8.21D-08 + ErrMax= 8.21D-08 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 5.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.775D-04-0.298D-02-0.226D-02 0.164D-01 0.865D-01 0.201D+00 + Coeff-Com: 0.702D+00 + Coeff: 0.775D-04-0.298D-02-0.226D-02 0.164D-01 0.865D-01 0.201D+00 + Coeff: 0.702D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.59D-08 MaxDP=2.78D-07 DE=-7.40D-11 OVMax= 7.02D-08 + + Cycle 8 Pass 1 IDiag 1: + E= -382.308268083932 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.24D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -382.308268083932 IErMin= 8 ErrMin= 4.24D-08 + ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 7.54D-14 BMatP= 8.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D-04-0.639D-03-0.451D-03 0.101D-02 0.620D-02 0.260D-01 + Coeff-Com: 0.247D+00 0.721D+00 + Coeff: 0.338D-04-0.639D-03-0.451D-03 0.101D-02 0.620D-02 0.260D-01 + Coeff: 0.247D+00 0.721D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.40D-09 MaxDP=1.49D-07 DE=-7.96D-13 OVMax= 1.00D-07 + + SCF Done: E(RB3LYP) = -382.308268084 A.U. after 8 cycles + Convg = 0.8395D-08 -V/T = 2.0172 + KE= 3.758476464806D+02 PE=-1.776388627603D+03 EE= 5.723461125800D+02 + Leave Link 502 at Sun Jun 29 23:42:05 2025, MaxMem= 33554432 cpu: 1.4 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:42:05 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:42:05 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:42:06 2025, MaxMem= 33554432 cpu: 0.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole = 1.77635684D-15 3.10862447D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000275773 0.000108619 0.000000000 + 2 6 0.000092975 -0.000224826 0.000000000 + 3 6 0.000138968 0.000227485 0.000000000 + 4 6 -0.000275773 -0.000108619 0.000000000 + 5 6 -0.000092975 0.000224826 0.000000000 + 6 6 -0.000138968 -0.000227485 0.000000000 + 7 1 -0.000003571 0.000006386 0.000000000 + 8 1 -0.000017872 -0.000039517 0.000000000 + 9 1 0.000003571 -0.000006386 0.000000000 + 10 1 0.000017872 0.000039517 0.000000000 + 11 6 -0.000026932 0.000093095 0.000000000 + 12 6 0.000195436 -0.000103905 0.000000000 + 13 1 -0.000043586 -0.000059874 0.000000000 + 14 1 -0.000022480 -0.000025690 0.000000000 + 15 1 -0.000016550 0.000035180 0.000000000 + 16 6 0.000026932 -0.000093095 0.000000000 + 17 6 -0.000195436 0.000103905 0.000000000 + 18 1 0.000043586 0.000059874 0.000000000 + 19 1 0.000022480 0.000025690 0.000000000 + 20 1 0.000016550 -0.000035180 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000275773 RMS 0.000097738 + Leave Link 716 at Sun Jun 29 23:42:06 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000226854 RMS 0.000068718 + Search for a local minimum. + Step number 4 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .68718D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -3.84D-05 DEPred=-4.01D-05 R= 9.57D-01 + SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0835D-02 + Trust test= 9.57D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00235 0.00235 0.01486 0.01596 0.01707 + Eigenvalues --- 0.01707 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14203 0.15996 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16075 0.16237 0.21858 0.22000 0.22632 + Eigenvalues --- 0.22952 0.23099 0.24967 0.25000 0.28505 + Eigenvalues --- 0.32968 0.33718 0.33720 0.33721 0.33799 + Eigenvalues --- 0.33868 0.33875 0.33875 0.33875 0.33905 + Eigenvalues --- 0.38383 0.42112 0.42701 0.45624 0.46285 + Eigenvalues --- 0.46473 0.51136 0.60481 0.62785 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 + RFO step: Lambda=-7.86005696D-07. + DidBck=F Rises=F RFO-DIIS coefs: 0.96339 0.03661 + Iteration 1 RMS(Cart)= 0.00087244 RMS(Int)= 0.00000020 + Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 4.00D-11 for atom 10. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.68819 -0.00006 0.00006 -0.00021 -0.00015 2.68804 + R2 2.68538 0.00017 0.00003 0.00032 0.00035 2.68573 + R3 2.82999 -0.00008 -0.00023 0.00023 0.00000 2.82999 + R4 2.64940 0.00013 0.00010 0.00017 0.00027 2.64967 + R5 2.07615 -0.00001 -0.00001 -0.00001 -0.00002 2.07613 + R6 2.68538 0.00017 0.00003 0.00032 0.00035 2.68573 + R7 2.07428 -0.00004 0.00003 -0.00019 -0.00016 2.07412 + R8 2.68819 -0.00006 0.00006 -0.00021 -0.00015 2.68804 + R9 2.82999 -0.00008 -0.00023 0.00023 0.00000 2.82999 + R10 2.64940 0.00013 0.00010 0.00017 0.00027 2.64967 + R11 2.07615 -0.00001 -0.00001 -0.00001 -0.00002 2.07613 + R12 2.07428 -0.00004 0.00003 -0.00019 -0.00016 2.07412 + R13 2.54034 0.00003 -0.00004 0.00011 0.00008 2.54042 + R14 2.07944 0.00003 0.00002 0.00005 0.00007 2.07951 + R15 2.07160 -0.00002 0.00000 -0.00005 -0.00005 2.07155 + R16 2.07120 -0.00002 0.00004 -0.00015 -0.00011 2.07109 + R17 2.54034 0.00003 -0.00004 0.00011 0.00008 2.54042 + R18 2.07944 0.00003 0.00002 0.00005 0.00007 2.07951 + R19 2.07160 -0.00002 0.00000 -0.00005 -0.00005 2.07155 + R20 2.07120 -0.00002 0.00004 -0.00015 -0.00011 2.07109 + A1 2.05525 0.00012 0.00011 0.00034 0.00045 2.05569 + A2 2.07967 0.00010 -0.00013 0.00054 0.00040 2.08007 + A3 2.14827 -0.00023 0.00002 -0.00087 -0.00085 2.14742 + A4 2.11850 -0.00012 -0.00003 -0.00045 -0.00048 2.11802 + A5 2.07716 0.00007 0.00007 0.00018 0.00025 2.07741 + A6 2.08753 0.00005 -0.00004 0.00027 0.00023 2.08775 + A7 2.10944 -0.00001 -0.00008 0.00011 0.00003 2.10947 + A8 2.08364 -0.00001 -0.00001 -0.00012 -0.00013 2.08351 + A9 2.09010 0.00002 0.00009 0.00001 0.00010 2.09020 + A10 2.05525 0.00012 0.00011 0.00034 0.00045 2.05569 + A11 2.14827 -0.00023 0.00002 -0.00087 -0.00085 2.14742 + A12 2.07967 0.00010 -0.00013 0.00054 0.00040 2.08007 + A13 2.11850 -0.00012 -0.00003 -0.00045 -0.00048 2.11802 + A14 2.07716 0.00007 0.00007 0.00018 0.00025 2.07741 + A15 2.08753 0.00005 -0.00004 0.00027 0.00023 2.08775 + A16 2.10944 -0.00001 -0.00008 0.00011 0.00003 2.10947 + A17 2.09010 0.00002 0.00009 0.00001 0.00010 2.09020 + A18 2.08364 -0.00001 -0.00001 -0.00012 -0.00013 2.08351 + A19 2.20991 -0.00015 0.00001 -0.00064 -0.00063 2.20928 + A20 1.99754 0.00001 -0.00017 0.00010 -0.00008 1.99746 + A21 2.07574 0.00015 0.00016 0.00054 0.00070 2.07644 + A22 2.11620 -0.00007 0.00003 -0.00042 -0.00039 2.11581 + A23 2.14002 0.00007 0.00004 0.00037 0.00041 2.14043 + A24 2.02697 0.00000 -0.00008 0.00005 -0.00002 2.02694 + A25 2.20991 -0.00015 0.00001 -0.00064 -0.00063 2.20928 + A26 1.99754 0.00001 -0.00017 0.00010 -0.00008 1.99746 + A27 2.07574 0.00015 0.00016 0.00054 0.00070 2.07644 + A28 2.11620 -0.00007 0.00003 -0.00042 -0.00039 2.11581 + A29 2.14002 0.00007 0.00004 0.00037 0.00041 2.14043 + A30 2.02697 0.00000 -0.00008 0.00005 -0.00002 2.02694 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000227 0.000450 YES + RMS Force 0.000069 0.000300 YES + Maximum Displacement 0.002813 0.001800 NO + RMS Displacement 0.000873 0.001200 YES + Predicted change in Energy=-7.511402D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:42:06 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239920 -1.415493 0.000000 + 2 6 0 1.315584 -0.484736 0.000000 + 3 6 0 1.083791 0.898115 0.000000 + 4 6 0 -0.239920 1.415493 0.000000 + 5 6 0 -1.315584 0.484736 0.000000 + 6 6 0 -1.083791 -0.898115 0.000000 + 7 1 0 2.347285 -0.862366 0.000000 + 8 1 0 1.938070 1.587234 0.000000 + 9 1 0 -2.347285 0.862366 0.000000 + 10 1 0 -1.938070 -1.587234 0.000000 + 11 6 0 -0.543353 2.881997 0.000000 + 12 6 0 0.351416 3.885297 0.000000 + 13 1 0 -1.616625 3.124973 0.000000 + 14 1 0 0.030081 4.933358 0.000000 + 15 1 0 1.433629 3.712153 0.000000 + 16 6 0 0.543353 -2.881997 0.000000 + 17 6 0 -0.351416 -3.885297 0.000000 + 18 1 0 1.616625 -3.124973 0.000000 + 19 1 0 -0.030081 -4.933358 0.000000 + 20 1 0 -1.433629 -3.712153 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422449 0.000000 + 3 C 2.462702 1.402143 0.000000 + 4 C 2.871364 2.455700 1.421229 0.000000 + 5 C 2.455700 2.804089 2.434724 1.422449 0.000000 + 6 C 1.421229 2.434724 2.815111 2.462702 1.402143 + 7 H 2.178746 1.098641 2.166959 3.447067 3.902728 + 8 H 3.449650 2.163457 1.097578 2.184751 3.435370 + 9 H 3.447067 3.902728 3.431261 2.178746 1.098641 + 10 H 2.184751 3.435370 3.912621 3.449650 2.163457 + 11 C 4.368288 3.845846 2.565810 1.497566 2.518571 + 12 C 5.301963 4.475131 3.075650 2.539608 3.787177 + 13 H 4.905364 4.650574 3.500162 2.194911 2.657344 + 14 H 6.352318 5.568506 4.170550 3.528211 4.647693 + 15 H 5.264760 4.198548 2.835700 2.841727 4.239622 + 16 C 1.497566 2.518571 3.818549 4.368288 3.845846 + 17 C 2.539608 3.787177 4.994081 5.301963 4.475131 + 18 H 2.194911 2.657344 4.058220 4.905364 4.650574 + 19 H 3.528211 4.647693 5.936901 6.352318 5.568506 + 20 H 2.841727 4.239622 5.252806 5.264760 4.198548 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.431261 0.000000 + 8 H 3.912621 2.483545 0.000000 + 9 H 2.166959 5.001368 4.346228 0.000000 + 10 H 1.097578 4.346228 5.010160 2.483545 0.000000 + 11 C 3.818549 4.730331 2.798905 2.707965 4.681801 + 12 C 4.994081 5.150125 2.792590 4.052296 5.932145 + 13 H 4.058220 5.622406 3.873047 2.377657 4.723158 + 14 H 5.936901 6.241782 3.851878 4.714323 6.811148 + 15 H 5.252806 4.664867 2.183973 4.734616 6.281071 + 16 C 2.565810 2.707965 4.681801 4.730331 2.798905 + 17 C 3.075650 4.052296 5.932145 5.150125 2.792590 + 18 H 3.500162 2.377657 4.723158 5.622406 3.873047 + 19 H 4.170550 4.714323 6.811148 6.241782 3.851878 + 20 H 2.835700 4.734616 6.281071 4.664867 2.183973 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344330 0.000000 + 13 H 1.100431 2.109805 0.000000 + 14 H 2.130002 1.096216 2.445791 0.000000 + 15 H 2.144206 1.095976 3.106256 1.860454 0.000000 + 16 C 5.865539 6.770015 6.383509 7.832191 6.653976 + 17 C 6.770015 7.802314 7.123527 8.826903 7.804334 + 18 H 6.383509 7.123527 7.036741 8.213027 6.839574 + 19 H 7.832191 8.826903 8.213027 9.866899 8.768540 + 20 H 6.653976 7.804334 6.839574 8.768540 7.958736 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344330 0.000000 + 18 H 1.100431 2.109805 0.000000 + 19 H 2.130002 1.096216 2.445791 0.000000 + 20 H 2.144206 1.095976 3.106256 1.860454 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231030 0.738749 0.000000 + 2 6 0 -0.027444 1.401776 0.000000 + 3 6 0 -1.231030 0.682480 0.000000 + 4 6 0 -1.231030 -0.738749 0.000000 + 5 6 0 0.027444 -1.401776 0.000000 + 6 6 0 1.231030 -0.682480 0.000000 + 7 1 0 -0.051301 2.500158 0.000000 + 8 1 0 -2.183853 1.227279 0.000000 + 9 1 0 0.051301 -2.500158 0.000000 + 10 1 0 2.183853 -1.227279 0.000000 + 11 6 0 -2.486448 -1.555221 0.000000 + 12 6 0 -3.746635 -1.087083 0.000000 + 13 1 0 -2.322043 -2.643302 0.000000 + 14 1 0 -4.605806 -1.767902 0.000000 + 15 1 0 -3.979335 -0.016096 0.000000 + 16 6 0 2.486448 1.555221 0.000000 + 17 6 0 3.746635 1.087083 0.000000 + 18 1 0 2.322043 2.643302 0.000000 + 19 1 0 4.605806 1.767902 0.000000 + 20 1 0 3.979335 0.016096 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6262016 0.6849636 0.5966261 + Leave Link 202 at Sun Jun 29 23:42:06 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 445.8997914766 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:42:06 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:42:06 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:42:06 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:42:06 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169288 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755635. + IEnd= 199234 IEndB= 199234 NGot= 33554432 MDV= 31700106 + LenX= 31700106 LenY= 31696065 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -382.308267556686 + DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308267556686 IErMin= 1 ErrMin= 1.22D-04 + ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 7.17D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.92D-05 MaxDP=3.03D-04 OVMax= 3.37D-05 + + Cycle 2 Pass 1 IDiag 1: + E= -382.308268988728 Delta-E= -0.000001432042 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308268988728 IErMin= 2 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 7.61D-09 BMatP= 7.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.681D-01 0.107D+01 + Coeff: -0.681D-01 0.107D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.88D-06 MaxDP=4.95D-05 DE=-1.43D-06 OVMax= 2.84D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -382.308268990576 Delta-E= -0.000000001847 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.308268990576 IErMin= 2 ErrMin= 1.02D-05 + ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 8.77D-09 BMatP= 7.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.452D-01 0.622D+00 0.423D+00 + Coeff: -0.452D-01 0.622D+00 0.423D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=2.94D-05 DE=-1.85D-09 OVMax= 2.37D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -382.308269001316 Delta-E= -0.000000010740 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308269001316 IErMin= 4 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 8.56D-11 BMatP= 7.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.254D+00 0.188D+00 0.576D+00 + Coeff: -0.187D-01 0.254D+00 0.188D+00 0.576D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.84D-07 MaxDP=6.89D-06 DE=-1.07D-08 OVMax= 5.27D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -382.308269001381 Delta-E= -0.000000000065 Rises=F Damp=F + DIIS: error= 7.76D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308269001381 IErMin= 5 ErrMin= 7.76D-07 + ErrMax= 7.76D-07 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 8.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-03 0.117D-02 0.114D-01 0.380D+00 0.607D+00 + Coeff: -0.233D-03 0.117D-02 0.114D-01 0.380D+00 0.607D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=2.67D-06 DE=-6.55D-11 OVMax= 2.21D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -382.308269001420 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 5.68D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308269001420 IErMin= 6 ErrMin= 5.68D-08 + ErrMax= 5.68D-08 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 3.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-03-0.341D-02 0.863D-03 0.111D+00 0.205D+00 0.687D+00 + Coeff: 0.203D-03-0.341D-02 0.863D-03 0.111D+00 0.205D+00 0.687D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=1.52D-07 DE=-3.90D-11 OVMax= 2.04D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308269001421 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.45D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.308269001421 IErMin= 7 ErrMin= 9.45D-09 + ErrMax= 9.45D-09 EMaxC= 1.00D-01 BMatC= 9.09D-15 BMatP= 1.47D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.841D-04-0.126D-02-0.348D-03 0.173D-01 0.386D-01 0.253D+00 + Coeff-Com: 0.692D+00 + Coeff: 0.841D-04-0.126D-02-0.348D-03 0.173D-01 0.386D-01 0.253D+00 + Coeff: 0.692D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.81D-09 MaxDP=3.14D-08 DE=-7.96D-13 OVMax= 4.43D-08 + + SCF Done: E(RB3LYP) = -382.308269001 A.U. after 7 cycles + Convg = 0.2809D-08 -V/T = 2.0172 + KE= 3.758472184494D+02 PE=-1.776415703712D+03 EE= 5.723604247850D+02 + Leave Link 502 at Sun Jun 29 23:42:07 2025, MaxMem= 33554432 cpu: 1.3 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:42:07 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:42:08 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:42:08 2025, MaxMem= 33554432 cpu: 0.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole = 2.66453526D-15 5.32907052D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000027659 0.000041894 0.000000000 + 2 6 -0.000024728 -0.000026893 0.000000000 + 3 6 -0.000016438 0.000021999 0.000000000 + 4 6 -0.000027659 -0.000041894 0.000000000 + 5 6 0.000024728 0.000026893 0.000000000 + 6 6 0.000016438 -0.000021999 0.000000000 + 7 1 -0.000000547 0.000003602 0.000000000 + 8 1 0.000012005 0.000009617 0.000000000 + 9 1 0.000000547 -0.000003602 0.000000000 + 10 1 -0.000012005 -0.000009617 0.000000000 + 11 6 0.000039308 0.000025685 0.000000000 + 12 6 -0.000011630 -0.000031640 0.000000000 + 13 1 0.000007838 -0.000000038 0.000000000 + 14 1 -0.000003640 0.000010668 0.000000000 + 15 1 0.000004301 0.000001362 0.000000000 + 16 6 -0.000039308 -0.000025685 0.000000000 + 17 6 0.000011630 0.000031640 0.000000000 + 18 1 -0.000007838 0.000000038 0.000000000 + 19 1 0.000003640 -0.000010668 0.000000000 + 20 1 -0.000004301 -0.000001362 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000041894 RMS 0.000016742 + Leave Link 716 at Sun Jun 29 23:42:08 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000029018 RMS 0.000009325 + Search for a local minimum. + Step number 5 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .93250D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + DE= -9.17D-07 DEPred=-7.51D-07 R= 1.22D+00 + Trust test= 1.22D+00 RLast= 2.43D-03 DXMaxT set to 5.05D-01 + ITU= 0 1 1 1 0 + Eigenvalues --- 0.00235 0.00235 0.01486 0.01596 0.01708 + Eigenvalues --- 0.01708 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14109 0.15787 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 + Eigenvalues --- 0.16093 0.16128 0.21872 0.22000 0.22621 + Eigenvalues --- 0.22952 0.23214 0.23679 0.25000 0.28505 + Eigenvalues --- 0.33152 0.33718 0.33720 0.33724 0.33804 + Eigenvalues --- 0.33873 0.33875 0.33875 0.33875 0.34215 + Eigenvalues --- 0.38610 0.42115 0.42700 0.45095 0.46362 + Eigenvalues --- 0.46473 0.51520 0.60481 0.63108 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 + RFO step: Lambda=-1.37438295D-08. + DidBck=F Rises=F RFO-DIIS coefs: 1.03201 -0.03075 -0.00126 + Iteration 1 RMS(Cart)= 0.00006263 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 2.28D-12 for atom 10. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.68804 -0.00002 -0.00001 -0.00004 -0.00005 2.68799 + R2 2.68573 -0.00002 0.00001 -0.00005 -0.00004 2.68570 + R3 2.82999 0.00000 0.00001 0.00001 0.00002 2.83001 + R4 2.64967 0.00001 0.00001 0.00002 0.00003 2.64969 + R5 2.07613 0.00000 0.00000 -0.00001 -0.00001 2.07612 + R6 2.68573 -0.00002 0.00001 -0.00005 -0.00004 2.68570 + R7 2.07412 0.00002 -0.00001 0.00005 0.00004 2.07416 + R8 2.68804 -0.00002 -0.00001 -0.00004 -0.00005 2.68799 + R9 2.82999 0.00000 0.00001 0.00001 0.00002 2.83001 + R10 2.64967 0.00001 0.00001 0.00002 0.00003 2.64969 + R11 2.07613 0.00000 0.00000 -0.00001 -0.00001 2.07612 + R12 2.07412 0.00002 -0.00001 0.00005 0.00004 2.07416 + R13 2.54042 -0.00003 0.00000 -0.00005 -0.00004 2.54037 + R14 2.07951 -0.00001 0.00000 -0.00002 -0.00002 2.07950 + R15 2.07155 0.00001 0.00000 0.00004 0.00004 2.07158 + R16 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 + R17 2.54042 -0.00003 0.00000 -0.00005 -0.00004 2.54037 + R18 2.07951 -0.00001 0.00000 -0.00002 -0.00002 2.07950 + R19 2.07155 0.00001 0.00000 0.00004 0.00004 2.07158 + R20 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 + A1 2.05569 0.00001 0.00001 0.00003 0.00004 2.05573 + A2 2.08007 0.00002 0.00002 0.00007 0.00009 2.08016 + A3 2.14742 -0.00003 -0.00003 -0.00010 -0.00013 2.14729 + A4 2.11802 0.00000 -0.00001 0.00001 0.00000 2.11802 + A5 2.07741 0.00000 0.00001 0.00003 0.00003 2.07744 + A6 2.08775 -0.00001 0.00001 -0.00004 -0.00003 2.08772 + A7 2.10947 -0.00001 0.00000 -0.00004 -0.00004 2.10943 + A8 2.08351 0.00001 0.00000 0.00003 0.00003 2.08354 + A9 2.09020 0.00000 0.00000 0.00001 0.00001 2.09021 + A10 2.05569 0.00001 0.00001 0.00003 0.00004 2.05573 + A11 2.14742 -0.00003 -0.00003 -0.00010 -0.00013 2.14729 + A12 2.08007 0.00002 0.00002 0.00007 0.00009 2.08016 + A13 2.11802 0.00000 -0.00001 0.00001 0.00000 2.11802 + A14 2.07741 0.00000 0.00001 0.00003 0.00003 2.07744 + A15 2.08775 -0.00001 0.00001 -0.00004 -0.00003 2.08772 + A16 2.10947 -0.00001 0.00000 -0.00004 -0.00004 2.10943 + A17 2.09020 0.00000 0.00000 0.00001 0.00001 2.09021 + A18 2.08351 0.00001 0.00000 0.00003 0.00003 2.08354 + A19 2.20928 0.00001 -0.00002 0.00008 0.00006 2.20934 + A20 1.99746 -0.00001 0.00000 -0.00004 -0.00003 1.99743 + A21 2.07644 -0.00001 0.00002 -0.00004 -0.00002 2.07642 + A22 2.11581 -0.00001 -0.00001 -0.00003 -0.00005 2.11576 + A23 2.14043 0.00001 0.00001 0.00004 0.00005 2.14048 + A24 2.02694 0.00000 0.00000 0.00000 0.00000 2.02694 + A25 2.20928 0.00001 -0.00002 0.00008 0.00006 2.20934 + A26 1.99746 -0.00001 0.00000 -0.00004 -0.00003 1.99743 + A27 2.07644 -0.00001 0.00002 -0.00004 -0.00002 2.07642 + A28 2.11581 -0.00001 -0.00001 -0.00003 -0.00005 2.11576 + A29 2.14043 0.00001 0.00001 0.00004 0.00005 2.14048 + A30 2.02694 0.00000 0.00000 0.00000 0.00000 2.02694 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000029 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.000207 0.001800 YES + RMS Displacement 0.000063 0.001200 YES + Predicted change in Energy=-1.277689D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4224 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.4212 -DE/DX = 0.0 ! + ! R3 R(1,16) 1.4976 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4021 -DE/DX = 0.0 ! + ! R5 R(2,7) 1.0986 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4212 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0976 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.4224 -DE/DX = 0.0 ! + ! R9 R(4,11) 1.4976 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.4021 -DE/DX = 0.0 ! + ! R11 R(5,9) 1.0986 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0976 -DE/DX = 0.0 ! + ! R13 R(11,12) 1.3443 -DE/DX = 0.0 ! + ! R14 R(11,13) 1.1004 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.0962 -DE/DX = 0.0 ! + ! R16 R(12,15) 1.096 -DE/DX = 0.0 ! + ! R17 R(16,17) 1.3443 -DE/DX = 0.0 ! + ! R18 R(16,18) 1.1004 -DE/DX = 0.0 ! + ! R19 R(17,19) 1.0962 -DE/DX = 0.0 ! + ! R20 R(17,20) 1.096 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 117.7825 -DE/DX = 0.0 ! + ! A2 A(2,1,16) 119.1792 -DE/DX = 0.0 ! + ! A3 A(6,1,16) 123.0383 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 121.3538 -DE/DX = 0.0 ! + ! A5 A(1,2,7) 119.0268 -DE/DX = 0.0 ! + ! A6 A(3,2,7) 119.6194 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 120.8637 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 119.3765 -DE/DX = 0.0 ! + ! A9 A(4,3,8) 119.7598 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.7825 -DE/DX = 0.0 ! + ! A11 A(3,4,11) 123.0383 -DE/DX = 0.0 ! + ! A12 A(5,4,11) 119.1792 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 121.3538 -DE/DX = 0.0 ! + ! A14 A(4,5,9) 119.0268 -DE/DX = 0.0 ! + ! A15 A(6,5,9) 119.6194 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 120.8637 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 119.7598 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.3765 -DE/DX = 0.0 ! + ! A19 A(4,11,12) 126.5825 -DE/DX = 0.0 ! + ! A20 A(4,11,13) 114.4461 -DE/DX = 0.0 ! + ! A21 A(12,11,13) 118.9713 -DE/DX = 0.0 ! + ! A22 A(11,12,14) 121.227 -DE/DX = 0.0 ! + ! A23 A(11,12,15) 122.6377 -DE/DX = 0.0 ! + ! A24 A(14,12,15) 116.1353 -DE/DX = 0.0 ! + ! A25 A(1,16,17) 126.5825 -DE/DX = 0.0 ! + ! A26 A(1,16,18) 114.4461 -DE/DX = 0.0 ! + ! A27 A(17,16,18) 118.9713 -DE/DX = 0.0 ! + ! A28 A(16,17,19) 121.227 -DE/DX = 0.0 ! + ! A29 A(16,17,20) 122.6377 -DE/DX = 0.0 ! + ! A30 A(19,17,20) 116.1353 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D4 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! + ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! + ! D8 D(16,1,6,10) 0.0 -DE/DX = 0.0 ! + ! D9 D(2,1,16,17) 180.0 -DE/DX = 0.0 ! + ! D10 D(2,1,16,18) 0.0 -DE/DX = 0.0 ! + ! D11 D(6,1,16,17) 0.0 -DE/DX = 0.0 ! + ! D12 D(6,1,16,18) 180.0 -DE/DX = 0.0 ! + ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! + ! D15 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D16 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! + ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! + ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D20 D(8,3,4,11) 0.0 -DE/DX = 0.0 ! + ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D22 D(3,4,5,9) 180.0 -DE/DX = 0.0 ! + ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! + ! D24 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! + ! D25 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! + ! D26 D(3,4,11,13) 180.0 -DE/DX = 0.0 ! + ! D27 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! + ! D28 D(5,4,11,13) 0.0 -DE/DX = 0.0 ! + ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! + ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! + ! D33 D(4,11,12,14) 180.0 -DE/DX = 0.0 ! + ! D34 D(4,11,12,15) 0.0 -DE/DX = 0.0 ! + ! D35 D(13,11,12,14) 0.0 -DE/DX = 0.0 ! + ! D36 D(13,11,12,15) 180.0 -DE/DX = 0.0 ! + ! D37 D(1,16,17,19) 180.0 -DE/DX = 0.0 ! + ! D38 D(1,16,17,20) 0.0 -DE/DX = 0.0 ! + ! D39 D(18,16,17,19) 0.0 -DE/DX = 0.0 ! + ! D40 D(18,16,17,20) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 19 0.294 Angstoms. + Leave Link 103 at Sun Jun 29 23:42:08 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239920 -1.415493 0.000000 + 2 6 0 1.315584 -0.484736 0.000000 + 3 6 0 1.083791 0.898115 0.000000 + 4 6 0 -0.239920 1.415493 0.000000 + 5 6 0 -1.315584 0.484736 0.000000 + 6 6 0 -1.083791 -0.898115 0.000000 + 7 1 0 2.347285 -0.862366 0.000000 + 8 1 0 1.938070 1.587234 0.000000 + 9 1 0 -2.347285 0.862366 0.000000 + 10 1 0 -1.938070 -1.587234 0.000000 + 11 6 0 -0.543353 2.881997 0.000000 + 12 6 0 0.351416 3.885297 0.000000 + 13 1 0 -1.616625 3.124973 0.000000 + 14 1 0 0.030081 4.933358 0.000000 + 15 1 0 1.433629 3.712153 0.000000 + 16 6 0 0.543353 -2.881997 0.000000 + 17 6 0 -0.351416 -3.885297 0.000000 + 18 1 0 1.616625 -3.124973 0.000000 + 19 1 0 -0.030081 -4.933358 0.000000 + 20 1 0 -1.433629 -3.712153 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422449 0.000000 + 3 C 2.462702 1.402143 0.000000 + 4 C 2.871364 2.455700 1.421229 0.000000 + 5 C 2.455700 2.804089 2.434724 1.422449 0.000000 + 6 C 1.421229 2.434724 2.815111 2.462702 1.402143 + 7 H 2.178746 1.098641 2.166959 3.447067 3.902728 + 8 H 3.449650 2.163457 1.097578 2.184751 3.435370 + 9 H 3.447067 3.902728 3.431261 2.178746 1.098641 + 10 H 2.184751 3.435370 3.912621 3.449650 2.163457 + 11 C 4.368288 3.845846 2.565810 1.497566 2.518571 + 12 C 5.301963 4.475131 3.075650 2.539608 3.787177 + 13 H 4.905364 4.650574 3.500162 2.194911 2.657344 + 14 H 6.352318 5.568506 4.170550 3.528211 4.647693 + 15 H 5.264760 4.198548 2.835700 2.841727 4.239622 + 16 C 1.497566 2.518571 3.818549 4.368288 3.845846 + 17 C 2.539608 3.787177 4.994081 5.301963 4.475131 + 18 H 2.194911 2.657344 4.058220 4.905364 4.650574 + 19 H 3.528211 4.647693 5.936901 6.352318 5.568506 + 20 H 2.841727 4.239622 5.252806 5.264760 4.198548 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.431261 0.000000 + 8 H 3.912621 2.483545 0.000000 + 9 H 2.166959 5.001368 4.346228 0.000000 + 10 H 1.097578 4.346228 5.010160 2.483545 0.000000 + 11 C 3.818549 4.730331 2.798905 2.707965 4.681801 + 12 C 4.994081 5.150125 2.792590 4.052296 5.932145 + 13 H 4.058220 5.622406 3.873047 2.377657 4.723158 + 14 H 5.936901 6.241782 3.851878 4.714323 6.811148 + 15 H 5.252806 4.664867 2.183973 4.734616 6.281071 + 16 C 2.565810 2.707965 4.681801 4.730331 2.798905 + 17 C 3.075650 4.052296 5.932145 5.150125 2.792590 + 18 H 3.500162 2.377657 4.723158 5.622406 3.873047 + 19 H 4.170550 4.714323 6.811148 6.241782 3.851878 + 20 H 2.835700 4.734616 6.281071 4.664867 2.183973 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344330 0.000000 + 13 H 1.100431 2.109805 0.000000 + 14 H 2.130002 1.096216 2.445791 0.000000 + 15 H 2.144206 1.095976 3.106256 1.860454 0.000000 + 16 C 5.865539 6.770015 6.383509 7.832191 6.653976 + 17 C 6.770015 7.802314 7.123527 8.826903 7.804334 + 18 H 6.383509 7.123527 7.036741 8.213027 6.839574 + 19 H 7.832191 8.826903 8.213027 9.866899 8.768540 + 20 H 6.653976 7.804334 6.839574 8.768540 7.958736 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344330 0.000000 + 18 H 1.100431 2.109805 0.000000 + 19 H 2.130002 1.096216 2.445791 0.000000 + 20 H 2.144206 1.095976 3.106256 1.860454 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231030 0.738749 0.000000 + 2 6 0 -0.027444 1.401776 0.000000 + 3 6 0 -1.231030 0.682480 0.000000 + 4 6 0 -1.231030 -0.738749 0.000000 + 5 6 0 0.027444 -1.401776 0.000000 + 6 6 0 1.231030 -0.682480 0.000000 + 7 1 0 -0.051301 2.500158 0.000000 + 8 1 0 -2.183853 1.227279 0.000000 + 9 1 0 0.051301 -2.500158 0.000000 + 10 1 0 2.183853 -1.227279 0.000000 + 11 6 0 -2.486448 -1.555221 0.000000 + 12 6 0 -3.746635 -1.087083 0.000000 + 13 1 0 -2.322043 -2.643302 0.000000 + 14 1 0 -4.605806 -1.767902 0.000000 + 15 1 0 -3.979335 -0.016096 0.000000 + 16 6 0 2.486448 1.555221 0.000000 + 17 6 0 3.746635 1.087083 0.000000 + 18 1 0 2.322043 2.643302 0.000000 + 19 1 0 4.605806 1.767902 0.000000 + 20 1 0 3.979335 0.016096 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6262016 0.6849636 0.5966261 + Leave Link 202 at Sun Jun 29 23:42:08 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00678 + Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 + Alpha occ. eigenvalues -- -0.80950 -0.75398 -0.71796 -0.69978 -0.66749 + Alpha occ. eigenvalues -- -0.58869 -0.55891 -0.53167 -0.51017 -0.45745 + Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39795 -0.39606 -0.37396 + Alpha occ. eigenvalues -- -0.35113 -0.34730 -0.32450 -0.31127 -0.29280 + Alpha occ. eigenvalues -- -0.28745 -0.26354 -0.21244 -0.19505 -0.15306 + Alpha virt. eigenvalues -- 0.03740 0.09038 0.11060 0.18219 0.27252 + Alpha virt. eigenvalues -- 0.33229 0.34075 0.37941 0.38144 0.41094 + Alpha virt. eigenvalues -- 0.41193 0.42673 0.43962 0.45280 0.47829 + Alpha virt. eigenvalues -- 0.52624 0.54580 0.57602 0.59947 0.62497 + Alpha virt. eigenvalues -- 0.63974 0.68275 0.71718 0.77951 0.79457 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.778696 0.488791 -0.026982 -0.009772 -0.027142 0.488299 + 2 C 0.488791 4.815046 0.508973 -0.027142 -0.011064 -0.030715 + 3 C -0.026982 0.508973 4.810718 0.488299 -0.030715 -0.010508 + 4 C -0.009772 -0.027142 0.488299 4.778696 0.488791 -0.026982 + 5 C -0.027142 -0.011064 -0.030715 0.488791 4.815046 0.508973 + 6 C 0.488299 -0.030715 -0.010508 -0.026982 0.508973 4.810718 + 7 H -0.025298 0.387929 -0.025214 0.001335 0.000039 0.001342 + 8 H 0.001331 -0.025277 0.387888 -0.024565 0.001347 0.000032 + 9 H 0.001335 0.000039 0.001342 -0.025298 0.387929 -0.025214 + 10 H -0.024565 0.001347 0.000032 0.001331 -0.025277 0.387888 + 11 C 0.000016 0.000749 -0.024069 0.411876 -0.028759 0.000818 + 12 C 0.000000 0.000015 -0.003973 -0.023801 0.000680 -0.000007 + 13 H -0.000001 -0.000017 0.001086 -0.026061 -0.003958 0.000022 + 14 H 0.000000 0.000000 0.000018 0.001320 -0.000016 0.000000 + 15 H 0.000000 -0.000012 -0.000565 -0.003535 0.000013 0.000000 + 16 C 0.411876 -0.028759 0.000818 0.000016 0.000749 -0.024069 + 17 C -0.023801 0.000680 -0.000007 0.000000 0.000015 -0.003973 + 18 H -0.026061 -0.003958 0.000022 -0.000001 -0.000017 0.001086 + 19 H 0.001320 -0.000016 0.000000 0.000000 0.000000 0.000018 + 20 H -0.003535 0.000013 0.000000 0.000000 -0.000012 -0.000565 + 7 8 9 10 11 12 + 1 C -0.025298 0.001331 0.001335 -0.024565 0.000016 0.000000 + 2 C 0.387929 -0.025277 0.000039 0.001347 0.000749 0.000015 + 3 C -0.025214 0.387888 0.001342 0.000032 -0.024069 -0.003973 + 4 C 0.001335 -0.024565 -0.025298 0.001331 0.411876 -0.023801 + 5 C 0.000039 0.001347 0.387929 -0.025277 -0.028759 0.000680 + 6 C 0.001342 0.000032 -0.025214 0.387888 0.000818 -0.000007 + 7 H 0.588883 -0.003828 0.000002 -0.000034 -0.000014 0.000000 + 8 H -0.003828 0.586991 -0.000034 0.000002 -0.003040 -0.000610 + 9 H 0.000002 -0.000034 0.588883 -0.003828 -0.003900 0.000029 + 10 H -0.000034 0.000002 -0.003828 0.586991 -0.000015 0.000000 + 11 C -0.000014 -0.003040 -0.003900 -0.000015 4.798270 0.586062 + 12 C 0.000000 -0.000610 0.000029 0.000000 0.586062 4.849846 + 13 H 0.000000 0.000019 0.001032 -0.000002 0.386250 -0.027656 + 14 H 0.000000 -0.000017 -0.000002 0.000000 -0.024045 0.388268 + 15 H 0.000002 0.000563 0.000001 0.000000 -0.023820 0.385957 + 16 C -0.003900 -0.000015 -0.000014 -0.003040 0.000000 0.000000 + 17 C 0.000029 0.000000 0.000000 -0.000610 0.000000 0.000000 + 18 H 0.001032 -0.000002 0.000000 0.000019 0.000000 0.000000 + 19 H -0.000002 0.000000 0.000000 -0.000017 0.000000 0.000000 + 20 H 0.000001 0.000000 0.000002 0.000563 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 0.000000 0.411876 -0.023801 -0.026061 + 2 C -0.000017 0.000000 -0.000012 -0.028759 0.000680 -0.003958 + 3 C 0.001086 0.000018 -0.000565 0.000818 -0.000007 0.000022 + 4 C -0.026061 0.001320 -0.003535 0.000016 0.000000 -0.000001 + 5 C -0.003958 -0.000016 0.000013 0.000749 0.000015 -0.000017 + 6 C 0.000022 0.000000 0.000000 -0.024069 -0.003973 0.001086 + 7 H 0.000000 0.000000 0.000002 -0.003900 0.000029 0.001032 + 8 H 0.000019 -0.000017 0.000563 -0.000015 0.000000 -0.000002 + 9 H 0.001032 -0.000002 0.000001 -0.000014 0.000000 0.000000 + 10 H -0.000002 0.000000 0.000000 -0.003040 -0.000610 0.000019 + 11 C 0.386250 -0.024045 -0.023820 0.000000 0.000000 0.000000 + 12 C -0.027656 0.388268 0.385957 0.000000 0.000000 0.000000 + 13 H 0.595442 -0.005088 0.002044 0.000000 0.000000 0.000000 + 14 H -0.005088 0.583934 -0.023721 0.000000 0.000000 0.000000 + 15 H 0.002044 -0.023721 0.586740 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 4.798270 0.586062 0.386250 + 17 C 0.000000 0.000000 0.000000 0.586062 4.849846 -0.027656 + 18 H 0.000000 0.000000 0.000000 0.386250 -0.027656 0.595442 + 19 H 0.000000 0.000000 0.000000 -0.024045 0.388268 -0.005088 + 20 H 0.000000 0.000000 0.000000 -0.023820 0.385957 0.002044 + 19 20 + 1 C 0.001320 -0.003535 + 2 C -0.000016 0.000013 + 3 C 0.000000 0.000000 + 4 C 0.000000 0.000000 + 5 C 0.000000 -0.000012 + 6 C 0.000018 -0.000565 + 7 H -0.000002 0.000001 + 8 H 0.000000 0.000000 + 9 H 0.000000 0.000002 + 10 H -0.000017 0.000563 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 H 0.000000 0.000000 + 15 H 0.000000 0.000000 + 16 C -0.024045 -0.023820 + 17 C 0.388268 0.385957 + 18 H -0.005088 0.002044 + 19 H 0.583934 -0.023721 + 20 H -0.023721 0.586740 + Mulliken atomic charges: + 1 + 1 C -0.004506 + 2 C -0.076621 + 3 C -0.077162 + 4 C -0.004506 + 5 C -0.076621 + 6 C -0.077162 + 7 H 0.077694 + 8 H 0.079214 + 9 H 0.077694 + 10 H 0.079214 + 11 C -0.076379 + 12 C -0.154811 + 13 H 0.076888 + 14 H 0.079348 + 15 H 0.076334 + 16 C -0.076379 + 17 C -0.154811 + 18 H 0.076888 + 19 H 0.079348 + 20 H 0.076334 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004506 + 2 C 0.001073 + 3 C 0.002052 + 4 C -0.004506 + 5 C 0.001073 + 6 C 0.002052 + 11 C 0.000509 + 12 C 0.000871 + 16 C 0.000509 + 17 C 0.000871 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 1861.6808 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.6963 YY= -50.2415 ZZ= -58.6254 + XY= -0.1142 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4914 YY= 2.9462 ZZ= -5.4377 + XY= -0.1142 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1670.4516 YYYY= -530.2326 ZZZZ= -47.6115 XXXY= -253.7249 + XXXZ= 0.0000 YYYX= -258.1932 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -363.3881 XXZZ= -328.7379 YYZZ= -111.0426 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -99.9009 + N-N= 4.458997914766D+02 E-N=-1.776415703275D+03 KE= 3.758472184494D+02 + Symmetry AG KE= 1.814053963306D+02 + Symmetry BG KE= 7.823317985513D+00 + Symmetry AU KE= 4.696971413879D+00 + Symmetry BU KE= 1.819215327195D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:42:08 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l9999.exe) + 1\1\GINC-OSMIUM\FOpt\RB3LYP\STO-3G\C10H10\ERIC\29-Jun-2025\0\\#p b3lyp + /sto-3g opt\\dvb\\0,1\C,0.2399204875,-1.4154933658,0.\C,1.3155838152,- + 0.4847355336,0.\C,1.0837905448,0.8981152709,0.\C,-0.2399204875,1.41549 + 33658,0.\C,-1.3155838152,0.4847355336,0.\C,-1.0837905448,-0.8981152709 + ,0.\H,2.3472846058,-0.8623657349,0.\H,1.9380697498,1.5872342005,0.\H,- + 2.3472846058,0.8623657349,0.\H,-1.9380697498,-1.5872342005,0.\C,-0.543 + 3532203,2.8819965098,0.\C,0.3514164515,3.8852967859,0.\H,-1.6166245857 + ,3.1249727158,0.\H,0.0300807352,4.9333578978,0.\H,1.4336288678,3.71215 + 26903,0.\C,0.5433532203,-2.8819965098,0.\C,-0.3514164515,-3.8852967859 + ,0.\H,1.6166245857,-3.1249727158,0.\H,-0.0300807352,-4.9333578978,0.\H + ,-1.4336288678,-3.7121526903,0.\\Version=EM64L-G09RevB.01\State=1-AG\H + F=-382.308269\RMSD=2.809e-09\RMSF=1.674e-05\Dipole=0.,0.,0.\Quadrupole + =2.2032039,1.8395741,-4.0427779,-0.0522628,0.,0.\PG=C02H [SGH(C10H10)] + \\@ + + + DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS + BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT + Job cpu time: 0 days 0 hours 0 minutes 11.5 seconds. + File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Sun Jun 29 23:42:08 2025. diff --git a/FChk/Gaussian09/dvb_gopt_qchem_unconverged.fchk b/FChk/Gaussian09/dvb_gopt_qchem_unconverged.fchk new file mode 100644 index 0000000..6e9b426 --- /dev/null +++ b/FChk/Gaussian09/dvb_gopt_qchem_unconverged.fchk @@ -0,0 +1,1612 @@ +dvb not allowed to optimize fully +FOpt RB3LYP STO-3G +Number of atoms I 20 +Info1-9 I N= 9 + 27 27 0 0 0 110 + 2 18 -502 +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Number of basis functions I 60 +Number of independent functions I 60 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 20 + 6 6 6 6 6 6 + 1 1 1 1 6 6 + 1 1 1 6 6 1 + 1 1 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 60 + 2.32704371E+00 1.39617924E+00 0.00000000E+00 -5.25236406E-02 2.64969840E+00 + 0.00000000E+00 -2.32704371E+00 1.29064876E+00 0.00000000E+00 -2.32704371E+00 + -1.39617924E+00 0.00000000E+00 5.25236406E-02 -2.64969840E+00 0.00000000E+00 + 2.32704371E+00 -1.29064876E+00 0.00000000E+00 -9.69821197E-02 4.72514954E+00 + 0.00000000E+00 -4.13057675E+00 2.31717424E+00 0.00000000E+00 9.69821197E-02 + -4.72514954E+00 0.00000000E+00 4.13057675E+00 -2.31717424E+00 0.00000000E+00 + -4.69301891E+00 -2.92986215E+00 0.00000000E+00 -7.06904398E+00 -2.03177814E+00 + 0.00000000E+00 -4.39454592E+00 -4.98781623E+00 0.00000000E+00 -8.70311773E+00 + -3.30467169E+00 0.00000000E+00 -7.48713002E+00 -2.48544026E-03 0.00000000E+00 + 4.69301891E+00 2.92986215E+00 0.00000000E+00 7.06904398E+00 2.03177814E+00 + 0.00000000E+00 4.39454592E+00 4.98781623E+00 0.00000000E+00 8.70311773E+00 + 3.30467169E+00 0.00000000E+00 7.48713002E+00 2.48544026E-03 0.00000000E+00 +Force Field I 0 +Int Atom Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +MM charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 20 + 12 12 12 12 12 12 + 1 1 1 1 12 12 + 1 1 1 12 12 1 + 1 1 +Real atomic weights R N= 20 + 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 + 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 +Atom fragment info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom residue num I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Nuclear spins I N= 20 + 0 0 0 0 0 0 + 1 1 1 1 0 0 + 1 1 1 0 0 1 + 1 1 +Nuclear ZEff R N= 20 + -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 + -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear QMom R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 +MicOpt I N= 20 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 +Number of contracted shells I 30 +Number of primitive shells I 90 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 -1 + 0 0 0 0 0 -1 + 0 -1 0 0 0 0 + -1 0 -1 0 0 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 6 + 7 8 9 10 11 11 + 12 12 13 14 15 16 + 16 17 17 18 19 20 +Primitive exponents R N= 90 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 + 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 +Contraction coefficients R N= 90 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Coordinates of each shell R N= 90 + 2.32704371E+00 1.39617924E+00 0.00000000E+00 2.32704371E+00 1.39617924E+00 + 0.00000000E+00 -5.25236406E-02 2.64969840E+00 0.00000000E+00 -5.25236406E-02 + 2.64969840E+00 0.00000000E+00 -2.32704371E+00 1.29064876E+00 0.00000000E+00 + -2.32704371E+00 1.29064876E+00 0.00000000E+00 -2.32704371E+00 -1.39617924E+00 + 0.00000000E+00 -2.32704371E+00 -1.39617924E+00 0.00000000E+00 5.25236406E-02 + -2.64969840E+00 0.00000000E+00 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100 + 0 0 0 0 2 0 + 0 0 0 0 402 -1 + 0 0 0 0 0 0 + 0 0 0 0 1 0 + 0 0 1 0 0 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 0 1 0 0 0 + 0 0 4 40 0 0 + 0 0 5 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Num RLSW I 40 +RLSW R N= 40 + 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 +MxBond I 3 +NBond I N= 20 + 3 3 3 3 3 3 + 1 1 1 1 3 3 + 1 1 1 3 3 1 + 1 1 +IBond I N= 60 + 2 6 16 1 3 7 + 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-6.13378533E-02 -6.54667784E-02 -2.80097048E-02 0.00000000E+00 + -6.18327222E-05 -2.45595199E-03 8.44637395E-03 -9.48108692E-03 0.00000000E+00 + 9.60744404E-04 -3.58141808E-03 -5.11125125E-03 -1.40656560E-03 0.00000000E+00 + 1.18871367E-03 -5.98856822E-03 -1.89768552E-03 -7.71310158E-04 0.00000000E+00 + 5.53271277E-04 -1.67704000E-03 -7.03159506E-03 -1.10828612E-03 0.00000000E+00 + 3.89125214E-03 -1.18255789E-02 -1.62142554E-02 2.80497179E-02 0.00000000E+00 + 3.19116499E-03 5.25027245E-03 7.76846128E-03 6.40936940E-03 3.70188870E-05 + -3.32924882E-05 -1.22488553E-04 9.51403450E-04 0.00000000E+00 4.67827775E-05 + -3.11143918E-04 4.00312256E-04 -4.59518893E-04 0.00000000E+00 -1.50993372E-04 + 3.82069100E-04 -3.91812758E-04 2.44492073E-02 -7.82132982E-02 -7.99003374E-02 + 9.95467962E-02 0.00000000E+00 -1.12605164E-01 2.79750660E-01 9.70375467E-02 + -5.43285573E-01 0.00000000E+00 1.40442212E-01 -1.58757218E-01 5.87240294E-01 +QEq coupling tensors R N= 120 + -7.03062089E-02 -1.52633962E-02 -6.51024026E-02 0.00000000E+00 0.00000000E+00 + 1.35408611E-01 -8.20537203E-02 4.57731517E-03 -7.64387566E-02 0.00000000E+00 + 0.00000000E+00 1.58492477E-01 -7.34635018E-02 -4.36793437E-03 -8.42610608E-02 + 0.00000000E+00 0.00000000E+00 1.57724563E-01 -7.03062089E-02 -1.52633962E-02 + -6.51024026E-02 0.00000000E+00 0.00000000E+00 1.35408611E-01 -8.20537203E-02 + 4.57731517E-03 -7.64387566E-02 0.00000000E+00 0.00000000E+00 1.58492477E-01 + -7.34635018E-02 -4.36793437E-03 -8.42610608E-02 0.00000000E+00 0.00000000E+00 + 1.57724563E-01 1.39714731E-01 8.79747542E-03 -2.91628016E-01 0.00000000E+00 + 0.00000000E+00 1.51913285E-01 -1.87748893E-01 1.86129132E-01 3.52864434E-02 + 0.00000000E+00 0.00000000E+00 1.52462450E-01 1.39714731E-01 8.79747542E-03 + -2.91628016E-01 0.00000000E+00 0.00000000E+00 1.51913285E-01 -1.87748893E-01 + 1.86129132E-01 3.52864434E-02 0.00000000E+00 0.00000000E+00 1.52462450E-01 + -8.74063821E-02 -2.33948559E-02 -6.58505538E-02 0.00000000E+00 0.00000000E+00 + 1.53256936E-01 -1.01703954E-01 6.31393345E-03 -8.57940438E-02 0.00000000E+00 + 0.00000000E+00 1.87497998E-01 1.28916695E-01 6.12305389E-02 -2.79432170E-01 + 0.00000000E+00 0.00000000E+00 1.50515475E-01 -1.29414703E-01 -2.13040191E-01 + -2.27813200E-02 0.00000000E+00 0.00000000E+00 1.52196023E-01 1.25301050E-01 + 8.54522192E-02 -2.77975622E-01 0.00000000E+00 0.00000000E+00 1.52674572E-01 + -8.74063821E-02 -2.33948559E-02 -6.58505538E-02 0.00000000E+00 0.00000000E+00 + 1.53256936E-01 -1.01703954E-01 6.31393345E-03 -8.57940438E-02 0.00000000E+00 + 0.00000000E+00 1.87497998E-01 1.28916695E-01 6.12305389E-02 -2.79432170E-01 + 0.00000000E+00 0.00000000E+00 1.50515475E-01 -1.29414703E-01 -2.13040191E-01 + -2.27813200E-02 0.00000000E+00 0.00000000E+00 1.52196023E-01 1.25301050E-01 + 8.54522192E-02 -2.77975622E-01 0.00000000E+00 0.00000000E+00 1.52674572E-01 +Mulliken Charges R N= 20 + -4.64347713E-03 -7.65390764E-02 -7.68705161E-02 -4.64347713E-03 -7.65390764E-02 + -7.68705161E-02 7.76587443E-02 7.90323478E-02 7.76587443E-02 7.90323478E-02 + -7.67633620E-02 -1.54354518E-01 7.69849477E-02 7.93712301E-02 7.61236798E-02 + -7.67633620E-02 -1.54354518E-01 7.69849477E-02 7.93712301E-02 7.61236798E-02 +Optimization MaxStp I 120 +Optimization Job offset I 0 +Optimization Num results per geometry I 2 +Optimization Num geometry variables I 60 +Opt point 1 Results for each geome R N= 10 + -3.82300253E+02 0.00000000E+00 -3.82300957E+02 0.00000000E+00 -3.82302067E+02 + 0.00000000E+00 -3.82305905E+02 0.00000000E+00 -3.82308210E+02 0.00000000E+00 +Opt point 1 Geometries R N= 300 + 2.28298302E+00 1.31791169E+00 0.00000000E+00 -4.44595553E-04 2.63583936E+00 + 0.00000000E+00 -2.28298302E+00 1.31806449E+00 0.00000000E+00 -2.28298302E+00 + -1.31791169E+00 0.00000000E+00 4.44595553E-04 -2.63583936E+00 0.00000000E+00 + 2.28298302E+00 -1.31806449E+00 0.00000000E+00 -2.76116384E-05 4.71388636E+00 + 0.00000000E+00 -4.08288060E+00 2.35673896E+00 0.00000000E+00 2.76116384E-05 + -4.71388636E+00 0.00000000E+00 4.08288060E+00 -2.35673896E+00 0.00000000E+00 + -4.80339994E+00 -2.77338565E+00 0.00000000E+00 -7.02997500E+00 -1.62426238E+00 + 0.00000000E+00 -4.60736604E+00 -4.83952311E+00 0.00000000E+00 -8.82759657E+00 + -2.66153613E+00 0.00000000E+00 -7.22600891E+00 4.41875102E-01 0.00000000E+00 + 4.80339994E+00 2.77338565E+00 0.00000000E+00 7.02997500E+00 1.62426238E+00 + 0.00000000E+00 4.60736604E+00 4.83952311E+00 0.00000000E+00 8.82759657E+00 + 2.66153613E+00 0.00000000E+00 7.22600891E+00 -4.41875102E-01 0.00000000E+00 + 2.28507468E+00 1.32114615E+00 0.00000000E+00 -2.22386221E-03 2.63684035E+00 + 0.00000000E+00 -2.28507468E+00 1.31719670E+00 0.00000000E+00 -2.28507468E+00 + -1.32114615E+00 0.00000000E+00 2.22386221E-03 -2.63684035E+00 0.00000000E+00 + 2.28507468E+00 -1.31719670E+00 0.00000000E+00 -3.57424319E-03 4.71473284E+00 + 0.00000000E+00 -4.08444791E+00 2.35592427E+00 0.00000000E+00 3.57424319E-03 + -4.71473284E+00 0.00000000E+00 4.08444791E+00 -2.35592427E+00 0.00000000E+00 + -4.79982154E+00 -2.78207378E+00 0.00000000E+00 -7.03449326E+00 -1.64539711E+00 + 0.00000000E+00 -4.59655106E+00 -4.84763735E+00 0.00000000E+00 -8.82510075E+00 + -2.69445954E+00 0.00000000E+00 -7.24316205E+00 4.19144573E-01 0.00000000E+00 + 4.79982154E+00 2.78207378E+00 0.00000000E+00 7.03449326E+00 1.64539711E+00 + 0.00000000E+00 4.59655106E+00 4.84763735E+00 0.00000000E+00 8.82510075E+00 + 2.69445954E+00 0.00000000E+00 7.24316205E+00 -4.19144573E-01 0.00000000E+00 + 3.39770455E-04 2.64942907E+00 0.00000000E+00 -2.29902135E+00 1.32261279E+00 + 0.00000000E+00 -2.29902135E+00 -1.32171673E+00 0.00000000E+00 -3.39770455E-04 + -2.64942907E+00 0.00000000E+00 2.29902135E+00 -1.32261279E+00 0.00000000E+00 + 2.29902135E+00 1.32171673E+00 0.00000000E+00 -4.09908969E+00 2.35963865E+00 + 0.00000000E+00 -4.09282667E+00 -2.36837741E+00 0.00000000E+00 4.09908969E+00 + -2.35963865E+00 0.00000000E+00 4.09282667E+00 2.36837741E+00 0.00000000E+00 + -2.18053516E-03 -5.54910324E+00 0.00000000E+00 -2.13422173E+00 -6.89416203E+00 + 0.00000000E+00 1.88654675E+00 -6.41133717E+00 0.00000000E+00 -2.16245258E+00 + -8.96864152E+00 0.00000000E+00 -4.01075611E+00 -6.01020900E+00 0.00000000E+00 + 2.18053516E-03 5.54910324E+00 0.00000000E+00 2.13422173E+00 6.89416203E+00 + 0.00000000E+00 -1.88654675E+00 6.41133717E+00 0.00000000E+00 2.16245258E+00 + 8.96864152E+00 0.00000000E+00 4.01075611E+00 6.01020900E+00 0.00000000E+00 + 2.30913732E+00 1.35245231E+00 0.00000000E+00 -2.23224887E-02 2.65582873E+00 + 0.00000000E+00 -2.30913732E+00 1.31839209E+00 0.00000000E+00 -2.30913732E+00 + -1.35245231E+00 0.00000000E+00 2.23224887E-02 -2.65582873E+00 0.00000000E+00 + 2.30913732E+00 -1.31839209E+00 0.00000000E+00 -4.05145664E-02 4.73247824E+00 + 0.00000000E+00 -4.11320653E+00 2.34362459E+00 0.00000000E+00 4.05145664E-02 + -4.73247824E+00 0.00000000E+00 4.11320653E+00 -2.34362459E+00 0.00000000E+00 + -4.76473502E+00 -2.83705657E+00 0.00000000E+00 -7.05522234E+00 -1.75896219E+00 + 0.00000000E+00 -4.51962069E+00 -4.90001608E+00 0.00000000E+00 -8.81044761E+00 + -2.86282459E+00 0.00000000E+00 -7.31606421E+00 2.97210681E-01 0.00000000E+00 + 4.76473502E+00 2.83705657E+00 0.00000000E+00 7.05522234E+00 1.75896219E+00 + 0.00000000E+00 4.51962069E+00 4.90001608E+00 0.00000000E+00 8.81044761E+00 + 2.86282459E+00 0.00000000E+00 7.31606421E+00 -2.97210681E-01 0.00000000E+00 + 2.32704371E+00 1.39617924E+00 0.00000000E+00 -5.25236406E-02 2.64969840E+00 + 0.00000000E+00 -2.32704371E+00 1.29064876E+00 0.00000000E+00 -2.32704371E+00 + -1.39617924E+00 0.00000000E+00 5.25236406E-02 -2.64969840E+00 0.00000000E+00 + 2.32704371E+00 -1.29064876E+00 0.00000000E+00 -9.69821197E-02 4.72514954E+00 + 0.00000000E+00 -4.13057675E+00 2.31717424E+00 0.00000000E+00 9.69821197E-02 + -4.72514954E+00 0.00000000E+00 4.13057675E+00 -2.31717424E+00 0.00000000E+00 + -4.69301891E+00 -2.92986215E+00 0.00000000E+00 -7.06904398E+00 -2.03177814E+00 + 0.00000000E+00 -4.39454592E+00 -4.98781623E+00 0.00000000E+00 -8.70311773E+00 + -3.30467169E+00 0.00000000E+00 -7.48713002E+00 -2.48544026E-03 0.00000000E+00 + 4.69301891E+00 2.92986215E+00 0.00000000E+00 7.06904398E+00 2.03177814E+00 + 0.00000000E+00 4.39454592E+00 4.98781623E+00 0.00000000E+00 8.70311773E+00 + 3.30467169E+00 0.00000000E+00 7.48713002E+00 2.48544026E-03 0.00000000E+00 +Opt point 1 Gradient at each geome R N= 300 + -4.53412314E-02 -2.42133699E-02 0.00000000E+00 1.19530518E-02 -1.62943401E-02 + 0.00000000E+00 4.84777529E-03 -1.93947214E-02 0.00000000E+00 4.53412314E-02 + 2.42133699E-02 0.00000000E+00 -1.19530518E-02 1.62943401E-02 0.00000000E+00 + -4.84777529E-03 1.93947214E-02 0.00000000E+00 -6.03681835E-04 1.21567409E-03 + 0.00000000E+00 -3.72505064E-03 2.91950968E-04 0.00000000E+00 6.03681835E-04 + -1.21567409E-03 0.00000000E+00 3.72505064E-03 -2.91950968E-04 0.00000000E+00 + -3.86871271E-02 -8.05107286E-03 0.00000000E+00 2.62464695E-02 -4.95845919E-03 + 0.00000000E+00 2.72896527E-03 1.25411317E-03 0.00000000E+00 -2.07627797E-03 + 1.41118189E-03 0.00000000E+00 -7.06454386E-04 2.76927665E-03 0.00000000E+00 + 3.86871271E-02 8.05107286E-03 0.00000000E+00 -2.62464695E-02 4.95845919E-03 + 0.00000000E+00 -2.72896527E-03 -1.25411317E-03 0.00000000E+00 2.07627797E-03 + -1.41118189E-03 0.00000000E+00 7.06454386E-04 -2.76927665E-03 0.00000000E+00 + -4.36521619E-02 -2.33118517E-02 0.00000000E+00 1.16193676E-02 -1.52659486E-02 + 0.00000000E+00 4.34083001E-03 -1.84295229E-02 0.00000000E+00 4.36521619E-02 + 2.33118517E-02 0.00000000E+00 -1.16193676E-02 1.52659486E-02 0.00000000E+00 + -4.34083001E-03 1.84295229E-02 0.00000000E+00 -5.75676018E-04 1.13602809E-03 + 0.00000000E+00 -3.39313961E-03 2.72898040E-04 0.00000000E+00 5.75676018E-04 + -1.13602809E-03 0.00000000E+00 3.39313961E-03 -2.72898040E-04 0.00000000E+00 + -3.73268359E-02 -8.14714188E-03 0.00000000E+00 2.50291470E-02 -4.56997061E-03 + 0.00000000E+00 2.66935120E-03 1.24220456E-03 0.00000000E+00 -2.03634189E-03 + 1.39635888E-03 0.00000000E+00 -7.90620106E-04 2.51435005E-03 0.00000000E+00 + 3.73268359E-02 8.14714188E-03 0.00000000E+00 -2.50291470E-02 4.56997061E-03 + 0.00000000E+00 -2.66935120E-03 -1.24220456E-03 0.00000000E+00 2.03634189E-03 + -1.39635888E-03 0.00000000E+00 7.90620106E-04 -2.51435005E-03 0.00000000E+00 + -1.54211999E-03 -3.93524832E-02 0.00000000E+00 1.10322791E-02 3.83402838E-03 + 0.00000000E+00 9.22303400E-03 -6.57799499E-03 0.00000000E+00 1.54211999E-03 + 3.93524832E-02 0.00000000E+00 -1.10322791E-02 -3.83402838E-03 0.00000000E+00 + -9.22303400E-03 6.57799499E-03 0.00000000E+00 -1.22842977E-03 -4.19877998E-04 + 0.00000000E+00 -1.50433131E-03 -3.42243849E-03 0.00000000E+00 1.22842977E-03 + 4.19877998E-04 0.00000000E+00 1.50433131E-03 3.42243849E-03 0.00000000E+00 + -3.47390664E-03 -3.06141044E-02 0.00000000E+00 8.29706851E-03 1.52724921E-02 + 0.00000000E+00 1.10192156E-03 3.79181039E-03 0.00000000E+00 -2.94784991E-03 + -7.32612839E-04 0.00000000E+00 -2.50943458E-03 6.28520596E-04 0.00000000E+00 + 3.47390664E-03 3.06141044E-02 0.00000000E+00 -8.29706851E-03 -1.52724921E-02 + 0.00000000E+00 -1.10192156E-03 -3.79181039E-03 0.00000000E+00 2.94784991E-03 + 7.32612839E-04 0.00000000E+00 2.50943458E-03 -6.28520596E-04 0.00000000E+00 + -1.90325990E-02 -1.03787971E-02 0.00000000E+00 5.52196002E-03 -2.37256467E-03 + 0.00000000E+00 -2.40439664E-03 -4.95221961E-03 0.00000000E+00 1.90325990E-02 + 1.03787971E-02 0.00000000E+00 -5.52196002E-03 2.37256467E-03 0.00000000E+00 + 2.40439664E-03 4.95221961E-03 0.00000000E+00 -6.78725428E-04 4.34118365E-04 + 0.00000000E+00 -2.03411743E-03 -6.56954205E-04 0.00000000E+00 6.78725428E-04 + -4.34118365E-04 0.00000000E+00 2.03411743E-03 6.56954205E-04 0.00000000E+00 + -1.51832960E-02 -9.48913476E-03 0.00000000E+00 8.99022825E-03 1.97252468E-03 + 0.00000000E+00 3.06132867E-03 6.63119372E-04 0.00000000E+00 -1.62459376E-03 + 1.70038315E-03 0.00000000E+00 -6.62893326E-04 1.23721640E-03 0.00000000E+00 + 1.51832960E-02 9.48913476E-03 0.00000000E+00 -8.99022825E-03 -1.97252468E-03 + 0.00000000E+00 -3.06132867E-03 -6.63119372E-04 0.00000000E+00 1.62459376E-03 + -1.70038315E-03 0.00000000E+00 6.62893326E-04 -1.23721640E-03 0.00000000E+00 + 3.51884841E-03 1.68581293E-03 0.00000000E+00 -2.18044238E-04 4.10608910E-04 + 0.00000000E+00 -2.78292593E-05 2.51761279E-04 0.00000000E+00 -3.51884841E-03 + -1.68581293E-03 0.00000000E+00 2.18044238E-04 -4.10608910E-04 0.00000000E+00 + 2.78292593E-05 -2.51761279E-04 0.00000000E+00 -1.18336326E-05 -9.72509954E-05 + 0.00000000E+00 -6.20471166E-04 -2.29151173E-05 0.00000000E+00 1.18336326E-05 + 9.72509954E-05 0.00000000E+00 6.20471166E-04 2.29151173E-05 0.00000000E+00 + 2.75611644E-03 1.94460777E-03 0.00000000E+00 3.77703700E-04 -6.02591641E-04 + 0.00000000E+00 -1.82616190E-04 -6.69547955E-05 0.00000000E+00 3.32539503E-05 + 3.43760586E-06 0.00000000E+00 4.53299937E-04 5.20351125E-04 0.00000000E+00 + -2.75611644E-03 -1.94460777E-03 0.00000000E+00 -3.77703700E-04 6.02591641E-04 + 0.00000000E+00 1.82616190E-04 6.69547955E-05 0.00000000E+00 -3.32539503E-05 + -3.43760586E-06 0.00000000E+00 -4.53299937E-04 -5.20351125E-04 0.00000000E+00 +Optimization Number of geometries I N= 1 + 5 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 20 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 +Atom Modifiers I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Force Field I 0 +Int Atom Modified Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Link Atoms I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom Modified MM Charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Link Distances R N= 80 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Cartesian Gradient R N= 60 + 3.51884841E-03 1.68581293E-03 0.00000000E+00 -2.18044238E-04 4.10608910E-04 + 0.00000000E+00 -2.78292593E-05 2.51761279E-04 0.00000000E+00 -3.51884841E-03 + -1.68581293E-03 0.00000000E+00 2.18044238E-04 -4.10608910E-04 0.00000000E+00 + 2.78292593E-05 -2.51761279E-04 0.00000000E+00 -1.18336326E-05 -9.72509954E-05 + 0.00000000E+00 -6.20471166E-04 -2.29151173E-05 0.00000000E+00 1.18336326E-05 + 9.72509954E-05 0.00000000E+00 6.20471166E-04 2.29151173E-05 0.00000000E+00 + 2.75611644E-03 1.94460777E-03 0.00000000E+00 3.77703700E-04 -6.02591641E-04 + 0.00000000E+00 -1.82616190E-04 -6.69547955E-05 0.00000000E+00 3.32539503E-05 + 3.43760586E-06 0.00000000E+00 4.53299937E-04 5.20351125E-04 0.00000000E+00 + -2.75611644E-03 -1.94460777E-03 0.00000000E+00 -3.77703700E-04 6.02591641E-04 + 0.00000000E+00 1.82616190E-04 6.69547955E-05 0.00000000E+00 -3.32539503E-05 + -3.43760586E-06 0.00000000E+00 -4.53299937E-04 -5.20351125E-04 0.00000000E+00 +Dipole Moment R N= 3 + -6.74217622E-14 -5.82520152E-15 0.00000000E+00 +Quadrupole Moment R N= 6 + 1.84881354E+00 2.18514851E+00 -4.03396205E+00 -8.35428407E-02 0.00000000E+00 + 0.00000000E+00 diff --git a/FChk/Gaussian09/dvb_gopt_qchem_unconverged.in b/FChk/Gaussian09/dvb_gopt_qchem_unconverged.in new file mode 100644 index 0000000..82bccbd --- /dev/null +++ b/FChk/Gaussian09/dvb_gopt_qchem_unconverged.in @@ -0,0 +1,27 @@ +%chk=dvb_gopt_qchem_unconverged.chk +#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) + +dvb not allowed to optimize fully + +0 1 +C 0.27867948 -1.36683162 0.00000000 +C 1.32303041 -0.44173575 0.00000000 +C 1.04434506 0.92484978 0.00000000 +C -0.27867948 1.36683162 0.00000000 +C -1.32303041 0.44173575 0.00000000 +C -1.04434506 -0.92484978 0.00000000 +H 2.36595443 -0.79037726 0.00000000 +H 1.86746094 1.65407997 0.00000000 +H -2.36595443 0.79037726 0.00000000 +H -1.86746094 -1.65407997 0.00000000 +C -0.58659169 2.87589931 0.00000000 +C 0.36350188 3.80076420 0.00000000 +H -1.65647768 3.12394312 0.00000000 +H 0.14429560 4.87693235 0.00000000 +H 1.43338788 3.55272039 0.00000000 +C 0.58659169 -2.87589931 0.00000000 +C -0.36350188 -3.80076420 0.00000000 +H 1.65647768 -3.12394312 0.00000000 +H -0.14429560 -4.87693235 0.00000000 +H -1.43338788 -3.55272039 0.00000000 + diff --git a/FChk/Gaussian09/dvb_gopt_qchem_unconverged.out b/FChk/Gaussian09/dvb_gopt_qchem_unconverged.out new file mode 100644 index 0000000..96c227c --- /dev/null +++ b/FChk/Gaussian09/dvb_gopt_qchem_unconverged.out @@ -0,0 +1,3405 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /home/eric/data/opt/apps/gaussian/g09B.01/g09/l1.exe /tmp/Gau-2164858.inp -scrdir=/tmp/ + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g09B.01/g09/l1.exe PID= 2164865. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. + + ****************************************** + Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 + 29-Jun-2025 + ****************************************** + %chk=dvb_gopt_qchem_unconverged.chk + ------------------------------------------ + #p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) + ------------------------------------------ + 1/6=5,8=1,14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=5,8=1,14=-1,18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/6=5,8=1,14=-1,18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sun Jun 29 23:41:50 2025, MaxMem= 0 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l101.exe) + --------------------------------- + dvb not allowed to optimize fully + --------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.27868 -1.36683 0. + C 1.32303 -0.44174 0. + C 1.04435 0.92485 0. + C -0.27868 1.36683 0. + C -1.32303 0.44174 0. + C -1.04435 -0.92485 0. + H 2.36595 -0.79038 0. + H 1.86746 1.65408 0. + H -2.36595 0.79038 0. + H -1.86746 -1.65408 0. + C -0.58659 2.8759 0. + C 0.3635 3.80076 0. + H -1.65648 3.12394 0. + H 0.1443 4.87693 0. + H 1.43339 3.55272 0. + C 0.58659 -2.8759 0. + C -0.3635 -3.80076 0. + H 1.65648 -3.12394 0. + H -0.1443 -4.87693 0. + H -1.43339 -3.55272 0. + + NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 1 1 12 12 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Sun Jun 29 23:41:50 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3949 estimate D2E/DX2 ! + ! R3 R(1,16) 1.5402 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! + ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! + ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! + ! R9 R(4,11) 1.5402 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3947 estimate D2E/DX2 ! + ! R11 R(5,9) 1.0997 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0997 estimate D2E/DX2 ! + ! R13 R(11,12) 1.3259 estimate D2E/DX2 ! + ! R14 R(11,13) 1.0983 estimate D2E/DX2 ! + ! R15 R(12,14) 1.0983 estimate D2E/DX2 ! + ! R16 R(12,15) 1.0983 estimate D2E/DX2 ! + ! R17 R(16,17) 1.3259 estimate D2E/DX2 ! + ! R18 R(16,18) 1.0983 estimate D2E/DX2 ! + ! R19 R(17,19) 1.0983 estimate D2E/DX2 ! + ! R20 R(17,20) 1.0983 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9923 estimate D2E/DX2 ! + ! A2 A(2,1,16) 120.0024 estimate D2E/DX2 ! + ! A3 A(6,1,16) 120.0053 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! + ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! + ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.9991 estimate D2E/DX2 ! + ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! + ! A9 A(4,3,8) 119.9881 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.9923 estimate D2E/DX2 ! + ! A11 A(3,4,11) 120.0053 estimate D2E/DX2 ! + ! A12 A(5,4,11) 120.0024 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.0086 estimate D2E/DX2 ! + ! A14 A(4,5,9) 119.9808 estimate D2E/DX2 ! + ! A15 A(6,5,9) 120.0106 estimate D2E/DX2 ! + ! A16 A(1,6,5) 119.9991 estimate D2E/DX2 ! + ! A17 A(1,6,10) 119.9881 estimate D2E/DX2 ! + ! A18 A(5,6,10) 120.0128 estimate D2E/DX2 ! + ! A19 A(4,11,12) 122.6967 estimate D2E/DX2 ! + ! A20 A(4,11,13) 114.5853 estimate D2E/DX2 ! + ! A21 A(12,11,13) 122.718 estimate D2E/DX2 ! + ! A22 A(11,12,14) 122.7159 estimate D2E/DX2 ! + ! A23 A(11,12,15) 122.718 estimate D2E/DX2 ! + ! A24 A(14,12,15) 114.5661 estimate D2E/DX2 ! + ! A25 A(1,16,17) 122.6967 estimate D2E/DX2 ! + ! A26 A(1,16,18) 114.5853 estimate D2E/DX2 ! + ! A27 A(17,16,18) 122.718 estimate D2E/DX2 ! + ! A28 A(16,17,19) 122.7159 estimate D2E/DX2 ! + ! A29 A(16,17,20) 122.718 estimate D2E/DX2 ! + ! A30 A(19,17,20) 114.5661 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! + ! D2 D(6,1,2,7) 180.0 estimate D2E/DX2 ! + ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! + ! D4 D(16,1,2,7) 0.0 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! + ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! + ! D8 D(16,1,6,10) 0.0 estimate D2E/DX2 ! + ! D9 D(2,1,16,17) 180.0 estimate D2E/DX2 ! + ! D10 D(2,1,16,18) 0.0 estimate D2E/DX2 ! + ! D11 D(6,1,16,17) 0.0 estimate D2E/DX2 ! + ! D12 D(6,1,16,18) 180.0 estimate D2E/DX2 ! + ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! + ! D15 D(7,2,3,4) 180.0 estimate D2E/DX2 ! + ! D16 D(7,2,3,8) 0.0 estimate D2E/DX2 ! + ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D18 D(2,3,4,11) 180.0 estimate D2E/DX2 ! + ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! + ! D20 D(8,3,4,11) 0.0 estimate D2E/DX2 ! + ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! + ! D22 D(3,4,5,9) 180.0 estimate D2E/DX2 ! + ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! + ! D24 D(11,4,5,9) 0.0 estimate D2E/DX2 ! + ! D25 D(3,4,11,12) 0.0 estimate D2E/DX2 ! + ! D26 D(3,4,11,13) 180.0 estimate D2E/DX2 ! + ! D27 D(5,4,11,12) 180.0 estimate D2E/DX2 ! + ! D28 D(5,4,11,13) 0.0 estimate D2E/DX2 ! + ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! + ! D30 D(4,5,6,10) 180.0 estimate D2E/DX2 ! + ! D31 D(9,5,6,1) 180.0 estimate D2E/DX2 ! + ! D32 D(9,5,6,10) 0.0 estimate D2E/DX2 ! + ! D33 D(4,11,12,14) 180.0 estimate D2E/DX2 ! + ! D34 D(4,11,12,15) 0.0 estimate D2E/DX2 ! + ! D35 D(13,11,12,14) 0.0 estimate D2E/DX2 ! + ! D36 D(13,11,12,15) 180.0 estimate D2E/DX2 ! + ! D37 D(1,16,17,19) 180.0 estimate D2E/DX2 ! + ! D38 D(1,16,17,20) 0.0 estimate D2E/DX2 ! + ! D39 D(18,16,17,19) 0.0 estimate D2E/DX2 ! + ! D40 D(18,16,17,20) 180.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=1.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 5 maximum allowed number of steps= 120. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:41:50 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.278679 -1.366832 0.000000 + 2 6 0 1.323030 -0.441736 0.000000 + 3 6 0 1.044345 0.924850 0.000000 + 4 6 0 -0.278679 1.366832 0.000000 + 5 6 0 -1.323030 0.441736 0.000000 + 6 6 0 -1.044345 -0.924850 0.000000 + 7 1 0 2.365954 -0.790377 0.000000 + 8 1 0 1.867461 1.654080 0.000000 + 9 1 0 -2.365954 0.790377 0.000000 + 10 1 0 -1.867461 -1.654080 0.000000 + 11 6 0 -0.586592 2.875899 0.000000 + 12 6 0 0.363502 3.800764 0.000000 + 13 1 0 -1.656478 3.123943 0.000000 + 14 1 0 0.144296 4.876932 0.000000 + 15 1 0 1.433388 3.552720 0.000000 + 16 6 0 0.586592 -2.875899 0.000000 + 17 6 0 -0.363502 -3.800764 0.000000 + 18 1 0 1.656478 -3.123943 0.000000 + 19 1 0 -0.144296 -4.876932 0.000000 + 20 1 0 -1.433388 -3.552720 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395160 0.000000 + 3 C 2.416205 1.394712 0.000000 + 4 C 2.789904 2.415862 1.394899 0.000000 + 5 C 2.415862 2.789652 2.416168 1.395160 0.000000 + 6 C 1.394899 2.416168 2.789985 2.416205 1.394712 + 7 H 2.165414 1.099655 2.165330 3.412864 3.889307 + 8 H 3.413229 2.165375 1.099680 2.165278 3.413065 + 9 H 3.412864 3.889307 3.412950 2.165414 1.099655 + 10 H 2.165278 3.413065 3.889665 3.413229 2.165375 + 11 C 4.330065 3.827971 2.542941 1.540161 2.543127 + 12 C 5.168292 4.349655 2.955407 2.517226 3.758652 + 13 H 4.889979 4.646669 3.482880 2.232883 2.702855 + 14 H 6.245210 5.447719 4.053276 3.535494 4.671618 + 15 H 5.053251 3.995980 2.656512 2.776560 4.156449 + 16 C 1.540161 2.543127 3.828215 4.330065 3.827971 + 17 C 2.517226 3.758652 4.930868 5.168292 4.349655 + 18 H 2.232883 2.702855 4.094805 4.889979 4.646669 + 19 H 3.535494 4.671618 5.922292 6.245210 5.447719 + 20 H 2.776560 4.156449 5.117401 5.053251 3.995980 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412950 0.000000 + 8 H 3.889665 2.494768 0.000000 + 9 H 2.165330 4.988962 4.320624 0.000000 + 10 H 1.099680 4.320624 4.989345 2.494768 0.000000 + 11 C 3.828215 4.707347 2.741390 2.741447 4.707583 + 12 C 4.930868 5.008832 2.621096 4.063540 5.893430 + 13 H 4.094805 5.612652 3.818199 2.439034 4.782679 + 14 H 5.922292 6.087213 3.654597 4.795966 6.833834 + 15 H 5.117401 4.442092 1.947628 4.697397 6.164931 + 16 C 2.542941 2.741447 4.707583 4.707347 2.741390 + 17 C 2.955407 4.063540 5.893430 5.008832 2.621096 + 18 H 3.482880 2.439034 4.782679 5.612652 3.818199 + 19 H 4.053276 4.795966 6.833834 6.087213 3.654597 + 20 H 2.656512 4.697397 6.164931 4.442092 1.947628 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.325916 0.000000 + 13 H 1.098263 2.130353 0.000000 + 14 H 2.130336 1.098266 2.513117 0.000000 + 15 H 2.130353 1.098263 3.119474 1.848052 0.000000 + 16 C 5.870225 6.680390 6.405425 7.765438 6.484151 + 17 C 6.680390 7.636214 7.044385 8.692541 7.569845 + 18 H 6.405425 7.044385 7.071899 8.142524 6.680390 + 19 H 7.765438 8.692541 8.142524 9.758133 8.576021 + 20 H 6.484151 7.569845 6.680390 8.576021 7.661964 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.325916 0.000000 + 18 H 1.098263 2.130353 0.000000 + 19 H 2.130336 1.098266 2.513117 0.000000 + 20 H 2.130353 1.098263 3.119474 1.848052 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.208103 0.697409 0.000000 + 2 6 0 -0.000235 1.394826 0.000000 + 3 6 0 -1.208103 0.697490 0.000000 + 4 6 0 -1.208103 -0.697409 0.000000 + 5 6 0 0.000235 -1.394826 0.000000 + 6 6 0 1.208103 -0.697490 0.000000 + 7 1 0 -0.000015 2.494481 0.000000 + 8 1 0 -2.160567 1.247133 0.000000 + 9 1 0 0.000015 -2.494481 0.000000 + 10 1 0 2.160567 -1.247133 0.000000 + 11 6 0 -2.541850 -1.467612 0.000000 + 12 6 0 -3.720103 -0.859523 0.000000 + 13 1 0 -2.438113 -2.560965 0.000000 + 14 1 0 -4.671363 -1.408424 0.000000 + 15 1 0 -3.823839 0.233830 0.000000 + 16 6 0 2.541850 1.467612 0.000000 + 17 6 0 3.720103 0.859523 0.000000 + 18 1 0 2.438113 2.560965 0.000000 + 19 1 0 4.671363 1.408424 0.000000 + 20 1 0 3.823839 -0.233830 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6160103 0.7067289 0.6128927 + Leave Link 202 at Sun Jun 29 23:41:50 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 450.0061363163 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:41:50 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160096 NUsed= 169189 NTot= 169221 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:41:51 2025, MaxMem= 33554432 cpu: 0.2 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:41:51 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -382.187813288034 + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:41:51 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168996 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755343. + IEnd= 198942 IEndB= 198942 NGot= 33554432 MDV= 31700398 + LenX= 31700398 LenY= 31696357 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.248649388530 + DIIS: error= 1.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.248649388530 IErMin= 1 ErrMin= 1.98D-02 + ErrMax= 1.98D-02 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 3.74D-02 + IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + GapD= 0.209 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.68D-03 MaxDP=9.35D-02 OVMax= 3.76D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -382.276312753815 Delta-E= -0.027663365284 Rises=F Damp=T + DIIS: error= 5.13D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.276312753815 IErMin= 2 ErrMin= 5.13D-03 + ErrMax= 5.13D-03 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 3.74D-02 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.13D-02 + Coeff-Com: -0.194D+00 0.119D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.184D+00 0.118D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.06D-03 MaxDP=3.81D-02 DE=-2.77D-02 OVMax= 4.93D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.295999681770 Delta-E= -0.019686927955 Rises=F Damp=F + DIIS: error= 9.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.295999681770 IErMin= 2 ErrMin= 5.13D-03 + ErrMax= 9.18D-03 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 2.90D-03 + IDIUse=3 WtCom= 9.45D-02 WtEn= 9.05D-01 + Coeff-Com: -0.164D+00 0.723D+00 0.441D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.155D-01 0.684D-01 0.947D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=3.11D-03 MaxDP=7.63D-02 DE=-1.97D-02 OVMax= 5.83D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.288258891038 Delta-E= 0.007740790731 Rises=F Damp=F + DIIS: error= 1.57D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -382.295999681770 IErMin= 2 ErrMin= 5.13D-03 + ErrMax= 1.57D-02 EMaxC= 1.00D-01 BMatC= 9.63D-03 BMatP= 2.90D-03 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.694D+00 0.306D+00 + Coeff: 0.000D+00 0.000D+00 0.694D+00 0.306D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.56D-03 MaxDP=3.84D-02 DE= 7.74D-03 OVMax= 2.84D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.299873835625 Delta-E= -0.011614944587 Rises=F Damp=F + DIIS: error= 3.03D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.299873835625 IErMin= 5 ErrMin= 3.03D-03 + ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 3.74D-04 BMatP= 2.90D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 + Coeff-Com: 0.887D-02-0.195D-01 0.320D+00 0.778D-01 0.613D+00 + Coeff-En: 0.000D+00 0.000D+00 0.107D+00 0.000D+00 0.893D+00 + Coeff: 0.860D-02-0.189D-01 0.313D+00 0.755D-01 0.622D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=3.96D-04 MaxDP=9.46D-03 DE=-1.16D-02 OVMax= 7.02D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.300344723544 Delta-E= -0.000470887919 Rises=F Damp=F + DIIS: error= 9.22D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300344723544 IErMin= 6 ErrMin= 9.22D-05 + ErrMax= 9.22D-05 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 3.74D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.639D-03-0.175D-02 0.356D-01 0.542D-02 0.109D+00 0.851D+00 + Coeff: 0.639D-03-0.175D-02 0.356D-01 0.542D-02 0.109D+00 0.851D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=2.45D-04 DE=-4.71D-04 OVMax= 1.36D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.300345136976 Delta-E= -0.000000413431 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.300345136976 IErMin= 7 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 3.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-03 0.381D-03-0.340D-02-0.207D-02 0.102D-01 0.371D+00 + Coeff-Com: 0.624D+00 + Coeff: -0.235D-03 0.381D-03-0.340D-02-0.207D-02 0.102D-01 0.371D+00 + Coeff: 0.624D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.61D-05 DE=-4.13D-07 OVMax= 1.68D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.300253123214 Delta-E= 0.000092013762 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300253123214 IErMin= 1 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.61D-05 DE= 9.20D-05 OVMax= 6.22D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.300253127849 Delta-E= -0.000000004636 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300253127849 IErMin= 2 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.536D-01 0.946D+00 + Coeff: 0.536D-01 0.946D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.37D-07 MaxDP=6.60D-06 DE=-4.64D-09 OVMax= 2.84D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.300253127862 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300253127862 IErMin= 3 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-01 0.513D+00 0.511D+00 + Coeff: -0.233D-01 0.513D+00 0.511D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=3.45D-06 DE=-1.23D-11 OVMax= 1.39D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.300253127990 Delta-E= -0.000000000128 Rises=F Damp=F + DIIS: error= 2.17D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300253127990 IErMin= 4 ErrMin= 2.17D-07 + ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 1.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-01 0.215D+00 0.230D+00 0.566D+00 + Coeff: -0.112D-01 0.215D+00 0.230D+00 0.566D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.22D-08 MaxDP=8.49D-07 DE=-1.28D-10 OVMax= 8.83D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -382.300253127994 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 8.76D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300253127994 IErMin= 5 ErrMin= 8.76D-08 + ErrMax= 8.76D-08 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 1.79D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-02 0.594D-01 0.629D-01 0.319D+00 0.562D+00 + Coeff: -0.348D-02 0.594D-01 0.629D-01 0.319D+00 0.562D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.37D-08 MaxDP=3.25D-07 DE=-3.87D-12 OVMax= 2.38D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.300253127993 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.85D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -382.300253127994 IErMin= 6 ErrMin= 2.85D-08 + ErrMax= 2.85D-08 EMaxC= 1.00D-01 BMatC= 4.08D-14 BMatP= 3.33D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-03 0.762D-04-0.202D-02 0.107D+00 0.312D+00 0.583D+00 + Coeff: -0.244D-03 0.762D-04-0.202D-02 0.107D+00 0.312D+00 0.583D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.34D-09 MaxDP=7.41D-08 DE= 6.82D-13 OVMax= 4.53D-08 + + SCF Done: E(RB3LYP) = -382.300253128 A.U. after 13 cycles + Convg = 0.4339D-08 -V/T = 2.0167 + KE= 3.760297858748D+02 PE=-1.784698716267D+03 EE= 5.763625409481D+02 + Leave Link 502 at Sun Jun 29 23:41:53 2025, MaxMem= 33554432 cpu: 1.6 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01795 -10.01788 -10.00754 -10.00754 -10.00665 + Alpha occ. eigenvalues -- -10.00662 -10.00559 -10.00548 -9.99193 -9.99193 + Alpha occ. eigenvalues -- -0.81796 -0.75504 -0.72068 -0.70413 -0.67021 + Alpha occ. eigenvalues -- -0.58511 -0.56058 -0.53191 -0.51212 -0.46191 + Alpha occ. eigenvalues -- -0.43853 -0.41040 -0.39959 -0.39711 -0.37550 + Alpha occ. eigenvalues -- -0.35777 -0.34896 -0.33016 -0.30527 -0.29544 + Alpha occ. eigenvalues -- -0.28089 -0.26315 -0.21604 -0.19752 -0.16006 + Alpha virt. eigenvalues -- 0.04958 0.09073 0.11645 0.18147 0.28032 + Alpha virt. eigenvalues -- 0.31923 0.32955 0.36540 0.37027 0.41287 + Alpha virt. eigenvalues -- 0.41597 0.42156 0.44573 0.46877 0.49587 + Alpha virt. eigenvalues -- 0.53877 0.57055 0.58675 0.61013 0.62652 + Alpha virt. eigenvalues -- 0.64574 0.69281 0.74302 0.80623 0.81603 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.780385 0.500524 -0.029605 -0.012317 -0.029430 0.500966 + 2 C 0.500524 4.806230 0.508294 -0.029430 -0.011748 -0.031087 + 3 C -0.029605 0.508294 4.806999 0.500966 -0.031087 -0.011871 + 4 C -0.012317 -0.029430 0.500966 4.780385 0.500524 -0.029605 + 5 C -0.029430 -0.011748 -0.031087 0.500524 4.806230 0.508294 + 6 C 0.500966 -0.031087 -0.011871 -0.029605 0.508294 4.806999 + 7 H -0.025567 0.388652 -0.025123 0.001439 0.000038 0.001436 + 8 H 0.001432 -0.024991 0.388914 -0.025107 0.001426 0.000038 + 9 H 0.001439 0.000038 0.001436 -0.025567 0.388652 -0.025123 + 10 H -0.025107 0.001426 0.000038 0.001432 -0.024991 0.388914 + 11 C 0.000021 0.000837 -0.025478 0.394478 -0.027176 0.000856 + 12 C 0.000000 0.000033 -0.006226 -0.025466 0.000653 -0.000008 + 13 H -0.000001 -0.000017 0.001008 -0.024484 -0.003009 0.000007 + 14 H 0.000000 0.000000 0.000046 0.001373 -0.000015 0.000000 + 15 H -0.000001 -0.000016 -0.001933 -0.004547 0.000028 -0.000001 + 16 C 0.394478 -0.027176 0.000856 0.000021 0.000837 -0.025478 + 17 C -0.025466 0.000653 -0.000008 0.000000 0.000033 -0.006226 + 18 H -0.024484 -0.003009 0.000007 -0.000001 -0.000017 0.001008 + 19 H 0.001373 -0.000015 0.000000 0.000000 0.000000 0.000046 + 20 H -0.004547 0.000028 -0.000001 -0.000001 -0.000016 -0.001933 + 7 8 9 10 11 12 + 1 C -0.025567 0.001432 0.001439 -0.025107 0.000021 0.000000 + 2 C 0.388652 -0.024991 0.000038 0.001426 0.000837 0.000033 + 3 C -0.025123 0.388914 0.001436 0.000038 -0.025478 -0.006226 + 4 C 0.001439 -0.025107 -0.025567 0.001432 0.394478 -0.025466 + 5 C 0.000038 0.001426 0.388652 -0.024991 -0.027176 0.000653 + 6 C 0.001436 0.000038 -0.025123 0.388914 0.000856 -0.000008 + 7 H 0.587059 -0.003771 0.000002 -0.000035 -0.000016 0.000001 + 8 H -0.003771 0.587090 -0.000035 0.000002 -0.003921 -0.001930 + 9 H 0.000002 -0.000035 0.587059 -0.003771 -0.003911 0.000035 + 10 H -0.000035 0.000002 -0.003771 0.587090 -0.000015 0.000000 + 11 C -0.000016 -0.003921 -0.003911 -0.000015 4.802203 0.598464 + 12 C 0.000001 -0.001930 0.000035 0.000000 0.598464 4.843715 + 13 H 0.000000 0.000037 0.001003 -0.000001 0.386413 -0.025664 + 14 H 0.000000 -0.000025 -0.000002 0.000000 -0.023489 0.386633 + 15 H 0.000005 0.001126 0.000001 0.000000 -0.023984 0.386142 + 16 C -0.003911 -0.000015 -0.000016 -0.003921 0.000000 0.000000 + 17 C 0.000035 0.000000 0.000001 -0.001930 0.000000 0.000000 + 18 H 0.001003 -0.000001 0.000000 0.000037 0.000000 0.000000 + 19 H -0.000002 0.000000 0.000000 -0.000025 0.000000 0.000000 + 20 H 0.000001 0.000000 0.000005 0.001126 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 -0.000001 0.394478 -0.025466 -0.024484 + 2 C -0.000017 0.000000 -0.000016 -0.027176 0.000653 -0.003009 + 3 C 0.001008 0.000046 -0.001933 0.000856 -0.000008 0.000007 + 4 C -0.024484 0.001373 -0.004547 0.000021 0.000000 -0.000001 + 5 C -0.003009 -0.000015 0.000028 0.000837 0.000033 -0.000017 + 6 C 0.000007 0.000000 -0.000001 -0.025478 -0.006226 0.001008 + 7 H 0.000000 0.000000 0.000005 -0.003911 0.000035 0.001003 + 8 H 0.000037 -0.000025 0.001126 -0.000015 0.000000 -0.000001 + 9 H 0.001003 -0.000002 0.000001 -0.000016 0.000001 0.000000 + 10 H -0.000001 0.000000 0.000000 -0.003921 -0.001930 0.000037 + 11 C 0.386413 -0.023489 -0.023984 0.000000 0.000000 0.000000 + 12 C -0.025664 0.386633 0.386142 0.000000 0.000000 0.000000 + 13 H 0.588305 -0.004408 0.002000 0.000000 0.000000 0.000000 + 14 H -0.004408 0.585952 -0.024426 0.000000 0.000000 0.000000 + 15 H 0.002000 -0.024426 0.589052 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 4.802203 0.598464 0.386413 + 17 C 0.000000 0.000000 0.000000 0.598464 4.843715 -0.025664 + 18 H 0.000000 0.000000 0.000000 0.386413 -0.025664 0.588305 + 19 H 0.000000 0.000000 0.000000 -0.023489 0.386633 -0.004408 + 20 H 0.000000 0.000000 0.000000 -0.023984 0.386142 0.002000 + 19 20 + 1 C 0.001373 -0.004547 + 2 C -0.000015 0.000028 + 3 C 0.000000 -0.000001 + 4 C 0.000000 -0.000001 + 5 C 0.000000 -0.000016 + 6 C 0.000046 -0.001933 + 7 H -0.000002 0.000001 + 8 H 0.000000 0.000000 + 9 H 0.000000 0.000005 + 10 H -0.000025 0.001126 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 H 0.000000 0.000000 + 15 H 0.000000 0.000000 + 16 C -0.023489 -0.023984 + 17 C 0.386633 0.386142 + 18 H -0.004408 0.002000 + 19 H 0.585952 -0.024426 + 20 H -0.024426 0.589052 + Mulliken atomic charges: + 1 + 1 C -0.004093 + 2 C -0.079226 + 3 C -0.077231 + 4 C -0.004093 + 5 C -0.079226 + 6 C -0.077231 + 7 H 0.078754 + 8 H 0.079730 + 9 H 0.078754 + 10 H 0.079730 + 11 C -0.075281 + 12 C -0.156382 + 13 H 0.078811 + 14 H 0.078362 + 15 H 0.076554 + 16 C -0.075281 + 17 C -0.156382 + 18 H 0.078811 + 19 H 0.078362 + 20 H 0.076554 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004093 + 2 C -0.000471 + 3 C 0.002499 + 4 C -0.004093 + 5 C -0.000471 + 6 C 0.002499 + 11 C 0.003530 + 12 C -0.001465 + 16 C 0.003530 + 17 C -0.001465 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 1815.7757 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.8150 YY= -50.2925 ZZ= -58.5742 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4122 YY= 2.9347 ZZ= -5.3470 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1664.3045 YYYY= -475.3457 ZZZZ= -47.5456 XXXY= -220.2417 + XXXZ= 0.0000 YYYX= -221.7717 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -358.9673 XXZZ= -328.1119 YYZZ= -100.7347 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -85.5625 + N-N= 4.500061363163D+02 E-N=-1.784698716060D+03 KE= 3.760297858748D+02 + Symmetry AG KE= 1.814872933122D+02 + Symmetry BG KE= 7.819651369328D+00 + Symmetry AU KE= 4.680625563978D+00 + Symmetry BU KE= 1.820422156292D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:41:53 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:41:53 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:41:53 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:41:54 2025, MaxMem= 33554432 cpu: 0.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole =-8.88178420D-15-4.88498131D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008599107 -0.050677114 0.000000000 + 2 6 0.019242148 0.006174197 0.000000000 + 3 6 0.019931429 -0.001547345 0.000000000 + 4 6 -0.008599107 0.050677114 0.000000000 + 5 6 -0.019242148 -0.006174197 0.000000000 + 6 6 -0.019931429 0.001547345 0.000000000 + 7 1 -0.001344315 -0.000187383 0.000000000 + 8 1 -0.001457212 -0.003440606 0.000000000 + 9 1 0.001344315 0.000187383 0.000000000 + 10 1 0.001457212 0.003440606 0.000000000 + 11 6 -0.004622014 -0.039244752 0.000000000 + 12 6 0.013019317 0.023322969 0.000000000 + 13 1 -0.000324805 0.002985725 0.000000000 + 14 1 -0.001996350 -0.001522154 0.000000000 + 15 1 -0.002850430 0.000207408 0.000000000 + 16 6 0.004622014 0.039244752 0.000000000 + 17 6 -0.013019317 -0.023322969 0.000000000 + 18 1 0.000324805 -0.002985725 0.000000000 + 19 1 0.001996350 0.001522154 0.000000000 + 20 1 0.002850430 -0.000207408 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050677114 RMS 0.013861725 + Leave Link 716 at Sun Jun 29 23:41:54 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.025406161 RMS 0.008125092 + Search for a local minimum. + Step number 1 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .81251D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00235 0.00235 0.01514 0.01617 0.01762 + Eigenvalues --- 0.01762 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 + Eigenvalues --- 0.22982 0.24000 0.25000 0.25000 0.28505 + Eigenvalues --- 0.28505 0.33718 0.33718 0.33720 0.33720 + Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.33875 0.42142 0.42486 0.46432 0.46472 + Eigenvalues --- 0.46477 0.46508 0.60481 0.60481 + RFO step: Lambda=-1.61212101D-02 EMin= 2.34697337D-03 + Linear search not attempted -- first point. + Maximum step size ( 0.010) exceeded in Quadratic search. + -- Step size scaled by 0.045 + Iteration 1 RMS(Cart)= 0.00419873 RMS(Int)= 0.00000460 + Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 5.60D-10 for atom 8. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63647 0.02401 0.00000 0.00224 0.00224 2.63871 + R2 2.63598 0.02541 0.00000 0.00237 0.00237 2.63834 + R3 2.91048 -0.01461 0.00000 -0.00217 -0.00217 2.90831 + R4 2.63562 0.01295 0.00000 0.00121 0.00121 2.63683 + R5 2.07805 -0.00122 0.00000 -0.00015 -0.00015 2.07789 + R6 2.63598 0.02541 0.00000 0.00237 0.00237 2.63834 + R7 2.07809 -0.00337 0.00000 -0.00043 -0.00043 2.07767 + R8 2.63647 0.02401 0.00000 0.00224 0.00224 2.63871 + R9 2.91048 -0.01461 0.00000 -0.00217 -0.00217 2.90831 + R10 2.63562 0.01295 0.00000 0.00121 0.00121 2.63683 + R11 2.07805 -0.00122 0.00000 -0.00015 -0.00015 2.07789 + R12 2.07809 -0.00337 0.00000 -0.00043 -0.00043 2.07767 + R13 2.50562 0.02121 0.00000 0.00153 0.00153 2.50715 + R14 2.07542 0.00099 0.00000 0.00012 0.00012 2.07554 + R15 2.07542 -0.00109 0.00000 -0.00014 -0.00014 2.07528 + R16 2.07542 -0.00282 0.00000 -0.00036 -0.00036 2.07506 + R17 2.50562 0.02121 0.00000 0.00153 0.00153 2.50715 + R18 2.07542 0.00099 0.00000 0.00012 0.00012 2.07554 + R19 2.07542 -0.00109 0.00000 -0.00014 -0.00014 2.07528 + R20 2.07542 -0.00282 0.00000 -0.00036 -0.00036 2.07506 + A1 2.09426 -0.00838 0.00000 -0.00147 -0.00147 2.09279 + A2 2.09444 -0.00689 0.00000 -0.00113 -0.00113 2.09330 + A3 2.09449 0.01528 0.00000 0.00260 0.00260 2.09709 + A4 2.09455 0.00513 0.00000 0.00091 0.00091 2.09546 + A5 2.09406 -0.00320 0.00000 -0.00062 -0.00062 2.09344 + A6 2.09458 -0.00194 0.00000 -0.00030 -0.00030 2.09428 + A7 2.09438 0.00325 0.00000 0.00055 0.00055 2.09493 + A8 2.09462 -0.00330 0.00000 -0.00070 -0.00070 2.09392 + A9 2.09419 0.00005 0.00000 0.00015 0.00015 2.09434 + A10 2.09426 -0.00838 0.00000 -0.00147 -0.00147 2.09279 + A11 2.09449 0.01528 0.00000 0.00260 0.00260 2.09709 + A12 2.09444 -0.00689 0.00000 -0.00113 -0.00113 2.09330 + A13 2.09455 0.00513 0.00000 0.00091 0.00091 2.09546 + A14 2.09406 -0.00320 0.00000 -0.00062 -0.00062 2.09344 + A15 2.09458 -0.00194 0.00000 -0.00030 -0.00030 2.09428 + A16 2.09438 0.00325 0.00000 0.00055 0.00055 2.09493 + A17 2.09419 0.00005 0.00000 0.00015 0.00015 2.09434 + A18 2.09462 -0.00330 0.00000 -0.00070 -0.00070 2.09392 + A19 2.14146 0.01736 0.00000 0.00329 0.00329 2.14476 + A20 1.99989 -0.00574 0.00000 -0.00090 -0.00090 1.99899 + A21 2.14183 -0.01162 0.00000 -0.00240 -0.00240 2.13944 + A22 2.14180 -0.00282 0.00000 -0.00072 -0.00072 2.14108 + A23 2.14183 0.00095 0.00000 0.00024 0.00024 2.14207 + A24 1.99956 0.00187 0.00000 0.00048 0.00048 2.00003 + A25 2.14146 0.01736 0.00000 0.00329 0.00329 2.14476 + A26 1.99989 -0.00574 0.00000 -0.00090 -0.00090 1.99899 + A27 2.14183 -0.01162 0.00000 -0.00240 -0.00240 2.13944 + A28 2.14180 -0.00282 0.00000 -0.00072 -0.00072 2.14108 + A29 2.14183 0.00095 0.00000 0.00024 0.00024 2.14207 + A30 1.99956 0.00187 0.00000 0.00048 0.00048 2.00003 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.025406 0.000450 NO + RMS Force 0.008125 0.000300 NO + Maximum Displacement 0.017019 0.001800 NO + RMS Displacement 0.004199 0.001200 NO + Predicted change in Energy=-7.067982D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:41:54 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.276682 -1.369089 0.000000 + 2 6 0 1.322774 -0.444172 0.000000 + 3 6 0 1.046470 0.923547 0.000000 + 4 6 0 -0.276682 1.369089 0.000000 + 5 6 0 -1.322774 0.444172 0.000000 + 6 6 0 -1.046470 -0.923547 0.000000 + 7 1 0 2.365083 -0.794392 0.000000 + 8 1 0 1.871264 1.650537 0.000000 + 9 1 0 -2.365083 0.794392 0.000000 + 10 1 0 -1.871264 -1.650537 0.000000 + 11 6 0 -0.584680 2.876965 0.000000 + 12 6 0 0.362746 3.805720 0.000000 + 13 1 0 -1.654905 3.123838 0.000000 + 14 1 0 0.139014 4.880882 0.000000 + 15 1 0 1.433369 3.561727 0.000000 + 16 6 0 0.584680 -2.876965 0.000000 + 17 6 0 -0.362746 -3.805720 0.000000 + 18 1 0 1.654905 -3.123838 0.000000 + 19 1 0 -0.139014 -4.880882 0.000000 + 20 1 0 -1.433369 -3.561727 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396345 0.000000 + 3 C 2.418420 1.395350 0.000000 + 4 C 2.793533 2.417886 1.396151 0.000000 + 5 C 2.417886 2.790713 2.417254 1.396345 0.000000 + 6 C 1.396151 2.417254 2.791443 2.418420 1.395350 + 7 H 2.166032 1.099574 2.165654 3.414611 3.890286 + 8 H 3.414796 2.165329 1.099454 2.166306 3.414263 + 9 H 3.414611 3.890286 3.413996 2.166032 1.099574 + 10 H 2.166306 3.414263 3.890897 3.414796 2.165329 + 11 C 4.332542 3.829926 2.544895 1.539011 2.542295 + 12 C 5.175524 4.356976 2.962161 2.519135 3.760449 + 13 H 4.890544 4.647286 3.484064 2.231288 2.700171 + 14 H 6.251487 5.455042 4.060046 3.536311 4.671319 + 15 H 5.064668 4.007425 2.666398 2.780636 4.161186 + 16 C 1.539011 2.542295 3.828465 4.332542 3.829926 + 17 C 2.519135 3.760449 4.934760 5.175524 4.356976 + 18 H 2.231288 2.700171 4.092863 4.890544 4.647286 + 19 H 3.536311 4.671319 5.924253 6.251487 5.455042 + 20 H 2.780636 4.161186 5.125162 5.064668 4.007425 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413996 0.000000 + 8 H 3.890897 2.494301 0.000000 + 9 H 2.165654 4.989860 4.321992 0.000000 + 10 H 1.099454 4.321992 4.990351 2.494301 0.000000 + 11 C 3.828465 4.709561 2.745139 2.739880 4.706758 + 12 C 4.934760 5.017010 2.630673 4.063144 5.895891 + 13 H 4.092863 5.613629 3.821581 2.435297 4.779275 + 14 H 5.924253 6.096238 3.665490 4.792692 6.833787 + 15 H 5.125162 4.454645 1.960713 4.699615 6.171571 + 16 C 2.544895 2.739880 4.706758 4.709561 2.745139 + 17 C 2.962161 4.063144 5.895891 5.017010 2.630673 + 18 H 3.484064 2.435297 4.779275 5.613629 3.821581 + 19 H 4.060046 4.792692 6.833787 6.096238 3.665490 + 20 H 2.666398 4.699615 6.171571 4.454645 1.960713 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.326726 0.000000 + 13 H 1.098329 2.129759 0.000000 + 14 H 2.130591 1.098193 2.511045 0.000000 + 15 H 2.131061 1.098075 3.119164 1.848114 0.000000 + 16 C 5.871552 6.686369 6.405106 7.770638 6.494384 + 17 C 6.686369 7.645937 7.049004 8.701081 7.583225 + 18 H 6.405106 7.049004 7.070241 8.146991 6.689234 + 19 H 7.770638 8.701081 8.146991 9.765722 8.587784 + 20 H 6.494384 7.583225 6.689234 8.587784 7.678657 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.326726 0.000000 + 18 H 1.098329 2.129759 0.000000 + 19 H 2.130591 1.098193 2.511045 0.000000 + 20 H 2.131061 1.098075 3.119164 1.848114 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.209209 0.699120 0.000000 + 2 6 0 -0.001177 1.395356 0.000000 + 3 6 0 -1.209209 0.697030 0.000000 + 4 6 0 -1.209209 -0.699120 0.000000 + 5 6 0 0.001177 -1.395356 0.000000 + 6 6 0 1.209209 -0.697030 0.000000 + 7 1 0 -0.001891 2.494929 0.000000 + 8 1 0 -2.161397 1.246701 0.000000 + 9 1 0 0.001891 -2.494929 0.000000 + 10 1 0 2.161397 -1.246701 0.000000 + 11 6 0 -2.539956 -1.472210 0.000000 + 12 6 0 -3.722494 -0.870707 0.000000 + 13 1 0 -2.432390 -2.565259 0.000000 + 14 1 0 -4.670042 -1.425847 0.000000 + 15 1 0 -3.832916 0.221802 0.000000 + 16 6 0 2.539956 1.472210 0.000000 + 17 6 0 3.722494 0.870707 0.000000 + 18 1 0 2.432390 2.565259 0.000000 + 19 1 0 4.670042 1.425847 0.000000 + 20 1 0 3.832916 -0.221802 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6158366 0.7053596 0.6118595 + Leave Link 202 at Sun Jun 29 23:41:54 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 449.7410462678 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:41:54 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160096 NUsed= 169189 NTot= 169221 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:41:55 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:41:55 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:41:55 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168996 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755343. + IEnd= 198942 IEndB= 198942 NGot= 33554432 MDV= 31700398 + LenX= 31700398 LenY= 31696357 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -382.300927768614 + DIIS: error= 3.90D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300927768614 IErMin= 1 ErrMin= 3.90D-04 + ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=1.55D-03 OVMax= 4.86D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -382.300956404592 Delta-E= -0.000028635978 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300956404592 IErMin= 2 ErrMin= 4.04D-05 + ErrMax= 4.04D-05 EMaxC= 1.00D-01 BMatC= 9.85D-08 BMatP= 1.40D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.735D-01 0.107D+01 + Coeff: -0.735D-01 0.107D+01 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=1.40D-04 DE=-2.86D-05 OVMax= 3.42D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -382.300956562975 Delta-E= -0.000000158383 Rises=F Damp=F + DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300956562975 IErMin= 3 ErrMin= 2.76D-05 + ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 9.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-01 0.557D+00 0.483D+00 + Coeff: -0.400D-01 0.557D+00 0.483D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=4.59D-06 MaxDP=8.74D-05 DE=-1.58D-07 OVMax= 5.45D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -382.300956605594 Delta-E= -0.000000042620 Rises=F Damp=F + DIIS: error= 7.77D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300956605594 IErMin= 4 ErrMin= 7.77D-06 + ErrMax= 7.77D-06 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 3.73D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-01 0.140D+00 0.232D+00 0.638D+00 + Coeff: -0.105D-01 0.140D+00 0.232D+00 0.638D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=3.43D-05 DE=-4.26D-08 OVMax= 2.75D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -382.300956608219 Delta-E= -0.000000002625 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300956608219 IErMin= 5 ErrMin= 3.60D-06 + ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-02 0.149D-01 0.751D-01 0.373D+00 0.539D+00 + Coeff: -0.134D-02 0.149D-01 0.751D-01 0.373D+00 0.539D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=5.25D-07 MaxDP=1.04D-05 DE=-2.62D-09 OVMax= 1.07D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -382.300956608867 Delta-E= -0.000000000648 Rises=F Damp=F + DIIS: error= 6.22D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300956608867 IErMin= 6 ErrMin= 6.22D-07 + ErrMax= 6.22D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 5.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D-04-0.162D-02 0.204D-01 0.134D+00 0.251D+00 0.596D+00 + Coeff: 0.231D-04-0.162D-02 0.204D-01 0.134D+00 0.251D+00 0.596D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.41D-06 DE=-6.48D-10 OVMax= 2.11D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -382.300956608890 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 9.49D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.300956608890 IErMin= 7 ErrMin= 9.49D-08 + ErrMax= 9.49D-08 EMaxC= 1.00D-01 BMatC= 6.37D-13 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.179D-02 0.231D-02 0.234D-01 0.570D-01 0.216D+00 + Coeff-Com: 0.703D+00 + Coeff: 0.113D-03-0.179D-02 0.231D-02 0.234D-01 0.570D-01 0.216D+00 + Coeff: 0.703D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=2.13D-08 MaxDP=2.41D-07 DE=-2.27D-11 OVMax= 9.60D-08 + + Cycle 8 Pass 1 IDiag 1: + E= -382.300956608889 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -382.300956608890 IErMin= 8 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 8.05D-15 BMatP= 6.37D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-04-0.285D-03-0.305D-03-0.300D-03 0.117D-02 0.200D-01 + Coeff-Com: 0.127D+00 0.852D+00 + Coeff: 0.209D-04-0.285D-03-0.305D-03-0.300D-03 0.117D-02 0.200D-01 + Coeff: 0.127D+00 0.852D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=3.09D-09 MaxDP=3.57D-08 DE= 1.25D-12 OVMax= 5.85D-08 + + SCF Done: E(RB3LYP) = -382.300956609 A.U. after 8 cycles + Convg = 0.3093D-08 -V/T = 2.0167 + KE= 3.760178374130D+02 PE=-1.784163992862D+03 EE= 5.761041525727D+02 + Leave Link 502 at Sun Jun 29 23:41:56 2025, MaxMem= 33554432 cpu: 1.4 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:41:56 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:41:56 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole = 2.66453526D-15-4.44089210D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008162640 -0.048809067 0.000000000 + 2 6 0.018175738 0.006140150 0.000000000 + 3 6 0.018851166 -0.001767385 0.000000000 + 4 6 -0.008162640 0.048809067 0.000000000 + 5 6 -0.018175738 -0.006140150 0.000000000 + 6 6 -0.018851166 0.001767385 0.000000000 + 7 1 -0.001260340 -0.000183046 0.000000000 + 8 1 -0.001341452 -0.003128638 0.000000000 + 9 1 0.001260340 0.000183046 0.000000000 + 10 1 0.001341452 0.003128638 0.000000000 + 11 6 -0.004190622 -0.037975088 0.000000000 + 12 6 0.012318354 0.022262097 0.000000000 + 13 1 -0.000325408 0.002926195 0.000000000 + 14 1 -0.001973188 -0.001484262 0.000000000 + 15 1 -0.002635188 0.000053101 0.000000000 + 16 6 0.004190622 0.037975088 0.000000000 + 17 6 -0.012318354 -0.022262097 0.000000000 + 18 1 0.000325408 -0.002926195 0.000000000 + 19 1 0.001973188 0.001484262 0.000000000 + 20 1 0.002635188 -0.000053101 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.048809067 RMS 0.013313447 + Leave Link 716 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.024013262 RMS 0.007699127 + Search for a local minimum. + Step number 2 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .76991D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -7.03D-04 DEPred=-7.07D-04 R= 9.95D-01 + SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.6818D-02 3.0000D-02 + Trust test= 9.95D-01 RLast= 1.00D-02 DXMaxT set to 5.00D-02 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01513 0.01617 0.01760 + Eigenvalues --- 0.01760 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15381 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16105 0.21988 0.22000 0.22640 + Eigenvalues --- 0.22980 0.23239 0.24872 0.25000 0.28505 + Eigenvalues --- 0.29842 0.33718 0.33719 0.33720 0.33804 + Eigenvalues --- 0.33863 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.34369 0.42142 0.42496 0.45942 0.46472 + Eigenvalues --- 0.46473 0.53830 0.60481 0.64205 + RFO step: Lambda=-1.53925263D-03 EMin= 2.34697337D-03 + Quartic linear search produced a step of 2.00000. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.699 + Iteration 1 RMS(Cart)= 0.01169516 RMS(Int)= 0.00004982 + Iteration 2 RMS(Cart)= 0.00008739 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 7.22D-11 for atom 14. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63871 0.02284 0.00448 0.01153 0.01600 2.65471 + R2 2.63834 0.02401 0.00473 0.01150 0.01623 2.65457 + R3 2.90831 -0.01457 -0.00435 -0.00429 -0.00863 2.89967 + R4 2.63683 0.01207 0.00241 0.00509 0.00750 2.64433 + R5 2.07789 -0.00114 -0.00031 -0.00017 -0.00047 2.07742 + R6 2.63834 0.02401 0.00473 0.01150 0.01623 2.65457 + R7 2.07767 -0.00308 -0.00086 0.00002 -0.00083 2.07683 + R8 2.63871 0.02284 0.00448 0.01153 0.01600 2.65471 + R9 2.90831 -0.01457 -0.00435 -0.00429 -0.00863 2.89967 + R10 2.63683 0.01207 0.00241 0.00509 0.00750 2.64433 + R11 2.07789 -0.00114 -0.00031 -0.00017 -0.00047 2.07742 + R12 2.07767 -0.00308 -0.00086 0.00002 -0.00083 2.07683 + R13 2.50715 0.02009 0.00306 0.01066 0.01372 2.52087 + R14 2.07554 0.00097 0.00025 0.00044 0.00069 2.07623 + R15 2.07528 -0.00105 -0.00028 -0.00034 -0.00061 2.07467 + R16 2.07506 -0.00258 -0.00071 -0.00004 -0.00075 2.07431 + R17 2.50715 0.02009 0.00306 0.01066 0.01372 2.52087 + R18 2.07554 0.00097 0.00025 0.00044 0.00069 2.07623 + R19 2.07528 -0.00105 -0.00028 -0.00034 -0.00061 2.07467 + R20 2.07506 -0.00258 -0.00071 -0.00004 -0.00075 2.07431 + A1 2.09279 -0.00794 -0.00293 0.00458 0.00165 2.09444 + A2 2.09330 -0.00635 -0.00226 0.00375 0.00149 2.09479 + A3 2.09709 0.01430 0.00520 -0.00834 -0.00314 2.09395 + A4 2.09546 0.00486 0.00182 -0.00312 -0.00130 2.09416 + A5 2.09344 -0.00303 -0.00123 0.00335 0.00212 2.09557 + A6 2.09428 -0.00183 -0.00059 -0.00023 -0.00082 2.09346 + A7 2.09493 0.00308 0.00111 -0.00146 -0.00035 2.09458 + A8 2.09392 -0.00306 -0.00141 0.00647 0.00507 2.09898 + A9 2.09434 -0.00002 0.00030 -0.00501 -0.00472 2.08962 + A10 2.09279 -0.00794 -0.00293 0.00458 0.00165 2.09444 + A11 2.09709 0.01430 0.00520 -0.00834 -0.00314 2.09395 + A12 2.09330 -0.00635 -0.00226 0.00375 0.00149 2.09479 + A13 2.09546 0.00486 0.00182 -0.00312 -0.00130 2.09416 + A14 2.09344 -0.00303 -0.00123 0.00335 0.00212 2.09557 + A15 2.09428 -0.00183 -0.00059 -0.00023 -0.00082 2.09346 + A16 2.09493 0.00308 0.00111 -0.00146 -0.00035 2.09458 + A17 2.09434 -0.00002 0.00030 -0.00501 -0.00472 2.08962 + A18 2.09392 -0.00306 -0.00141 0.00647 0.00507 2.09898 + A19 2.14476 0.01626 0.00659 -0.01710 -0.01051 2.13425 + A20 1.99899 -0.00525 -0.00180 0.00122 -0.00057 1.99842 + A21 2.13944 -0.01101 -0.00479 0.01587 0.01108 2.15052 + A22 2.14108 -0.00272 -0.00143 0.00757 0.00614 2.14722 + A23 2.14207 0.00081 0.00048 -0.00401 -0.00352 2.13855 + A24 2.00003 0.00191 0.00095 -0.00357 -0.00262 1.99741 + A25 2.14476 0.01626 0.00659 -0.01710 -0.01051 2.13425 + A26 1.99899 -0.00525 -0.00180 0.00122 -0.00057 1.99842 + A27 2.13944 -0.01101 -0.00479 0.01587 0.01108 2.15052 + A28 2.14108 -0.00272 -0.00143 0.00757 0.00614 2.14722 + A29 2.14207 0.00081 0.00048 -0.00401 -0.00352 2.13855 + A30 2.00003 0.00191 0.00095 -0.00357 -0.00262 1.99741 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.024013 0.000450 NO + RMS Force 0.007699 0.000300 NO + Maximum Displacement 0.039855 0.001800 NO + RMS Displacement 0.011732 0.001200 NO + Predicted change in Energy=-1.237487D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.283576 -1.373040 0.000000 + 2 6 0 1.333064 -0.439189 0.000000 + 3 6 0 1.049858 0.931171 0.000000 + 4 6 0 -0.283576 1.373040 0.000000 + 5 6 0 -1.333064 0.439189 0.000000 + 6 6 0 -1.049858 -0.931171 0.000000 + 7 1 0 2.376971 -0.783817 0.000000 + 8 1 0 1.867358 1.665694 0.000000 + 9 1 0 -2.376971 0.783817 0.000000 + 10 1 0 -1.867358 -1.665694 0.000000 + 11 6 0 -0.593175 2.875924 0.000000 + 12 6 0 0.367650 3.801308 0.000000 + 13 1 0 -1.664307 3.120474 0.000000 + 14 1 0 0.160105 4.879381 0.000000 + 15 1 0 1.434790 3.544196 0.000000 + 16 6 0 0.593175 -2.875924 0.000000 + 17 6 0 -0.367650 -3.801308 0.000000 + 18 1 0 1.664307 -3.120474 0.000000 + 19 1 0 -0.160105 -4.879381 0.000000 + 20 1 0 -1.434790 -3.544196 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.404814 0.000000 + 3 C 2.428287 1.399319 0.000000 + 4 C 2.804035 2.428517 1.404739 0.000000 + 5 C 2.428517 2.807095 2.433179 1.404814 0.000000 + 6 C 1.404739 2.433179 2.806622 2.428287 1.399319 + 7 H 2.174738 1.099323 2.168505 3.424987 3.906418 + 8 H 3.426699 2.171636 1.099013 2.170752 3.427392 + 9 H 3.424987 3.906418 3.429995 2.174738 1.099323 + 10 H 2.170752 3.427392 3.905619 3.426699 2.171636 + 11 C 4.338477 3.834106 2.545902 1.534442 2.546588 + 12 C 5.175031 4.349004 2.950100 2.514077 3.767794 + 13 H 4.897542 4.653540 3.487082 2.227094 2.701669 + 14 H 6.253640 5.446377 4.047224 3.534301 4.684534 + 15 H 5.050198 3.984684 2.641225 2.768881 4.159577 + 16 C 1.534442 2.546588 3.834388 4.338477 3.834106 + 17 C 2.514077 3.767794 4.940212 5.175031 4.349004 + 18 H 2.227094 2.701669 4.097973 4.897542 4.653540 + 19 H 3.534301 4.684534 5.935194 6.253640 5.446377 + 20 H 2.768881 4.159577 5.118827 5.050198 3.984684 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.429995 0.000000 + 8 H 3.905619 2.501961 0.000000 + 9 H 2.168505 5.005740 4.334978 0.000000 + 10 H 1.099013 4.334978 5.004622 2.501961 0.000000 + 11 C 3.834388 4.713328 2.742057 2.749334 4.716972 + 12 C 4.940212 5.006070 2.609593 4.078994 5.906214 + 13 H 4.097973 5.619201 3.819561 2.442920 4.790473 + 14 H 5.935194 6.081637 3.639025 4.817717 6.851905 + 15 H 5.118827 4.429379 1.927664 4.706295 6.168235 + 16 C 2.545902 2.749334 4.716972 4.713328 2.742057 + 17 C 2.950100 4.078994 5.906214 5.006070 2.609593 + 18 H 3.487082 2.442920 4.790473 5.619201 3.819561 + 19 H 4.047224 4.817717 6.851905 6.081637 3.639025 + 20 H 2.641225 4.706295 6.168235 4.429379 1.927664 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.333987 0.000000 + 13 H 1.098695 2.142985 0.000000 + 14 H 2.140390 1.097869 2.534212 0.000000 + 15 H 2.135235 1.097677 3.127929 1.845953 0.000000 + 16 C 5.872918 6.681039 6.407262 7.767387 6.475048 + 17 C 6.681039 7.638091 7.042187 8.696717 7.563413 + 18 H 6.407262 7.042187 7.073126 8.140044 6.668621 + 19 H 7.767387 8.696717 8.140044 9.764014 8.573234 + 20 H 6.475048 7.563413 6.668621 8.573234 7.647208 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.333987 0.000000 + 18 H 1.098695 2.142985 0.000000 + 19 H 2.140390 1.097869 2.534212 0.000000 + 20 H 2.135235 1.097677 3.127929 1.845953 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000180 1.402017 0.000000 + 2 6 0 -1.216590 0.699897 0.000000 + 3 6 0 -1.216590 -0.699422 0.000000 + 4 6 0 -0.000180 -1.402017 0.000000 + 5 6 0 1.216590 -0.699897 0.000000 + 6 6 0 1.216590 0.699422 0.000000 + 7 1 0 -2.169145 1.248667 0.000000 + 8 1 0 -2.165831 -1.253291 0.000000 + 9 1 0 2.169145 -1.248667 0.000000 + 10 1 0 2.165831 1.253291 0.000000 + 11 6 0 -0.001154 -2.936459 0.000000 + 12 6 0 -1.129381 -3.648233 0.000000 + 13 1 0 0.998318 -3.392734 0.000000 + 14 1 0 -1.144321 -4.746001 0.000000 + 15 1 0 -2.122401 -3.180466 0.000000 + 16 6 0 0.001154 2.936459 0.000000 + 17 6 0 1.129381 3.648233 0.000000 + 18 1 0 -0.998318 3.392734 0.000000 + 19 1 0 1.144321 4.746001 0.000000 + 20 1 0 2.122401 3.180466 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5569765 0.7060611 0.6113397 + Leave Link 202 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 448.8770043251 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160096 NUsed= 169189 NTot= 169221 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.2 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -382.189377728403 + Leave Link 401 at Sun Jun 29 23:41:57 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168996 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755343. + IEnd= 198942 IEndB= 198942 NGot= 33554432 MDV= 31700398 + LenX= 31700398 LenY= 31696357 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -379.138605308538 + DIIS: error= 1.35D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -379.138605308538 IErMin= 1 ErrMin= 1.35D-01 + ErrMax= 1.35D-01 EMaxC= 1.00D-01 BMatC= 1.35D+00 BMatP= 1.35D+00 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=5.21D-02 MaxDP=3.40D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -382.251393625929 Delta-E= -3.112788317390 Rises=F Damp=F + DIIS: error= 1.95D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.251393625929 IErMin= 2 ErrMin= 1.95D-02 + ErrMax= 1.95D-02 EMaxC= 1.00D-01 BMatC= 3.68D-02 BMatP= 1.35D+00 + IDIUse=3 WtCom= 8.05D-01 WtEn= 1.95D-01 + Coeff-Com: 0.259D-01 0.974D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.209D-01 0.979D+00 + Gap= 0.203 Goal= None Shift= 0.000 + RMSDP=7.57D-03 MaxDP=9.21D-02 DE=-3.11D+00 OVMax= 3.44D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.279036296289 Delta-E= -0.027642670361 Rises=F Damp=F + DIIS: error= 1.26D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.279036296289 IErMin= 3 ErrMin= 1.26D-02 + ErrMax= 1.26D-02 EMaxC= 1.00D-01 BMatC= 1.76D-02 BMatP= 3.68D-02 + IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 + Coeff-Com: 0.109D-02 0.401D+00 0.598D+00 + Coeff-En: 0.000D+00 0.244D+00 0.756D+00 + Coeff: 0.955D-03 0.381D+00 0.618D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.78D-03 MaxDP=6.90D-02 DE=-2.76D-02 OVMax= 5.23D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.296842600053 Delta-E= -0.017806303763 Rises=F Damp=F + DIIS: error= 1.01D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.296842600053 IErMin= 4 ErrMin= 1.01D-02 + ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 4.21D-03 BMatP= 1.76D-02 + IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 + Coeff-Com: -0.357D-04 0.196D+00 0.383D+00 0.421D+00 + Coeff-En: 0.000D+00 0.000D+00 0.116D+00 0.884D+00 + Coeff: -0.321D-04 0.176D+00 0.356D+00 0.467D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.60D-03 MaxDP=3.99D-02 DE=-1.78D-02 OVMax= 3.07D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.301825206183 Delta-E= -0.004982606131 Rises=F Damp=F + DIIS: error= 2.60D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.301825206183 IErMin= 5 ErrMin= 2.60D-03 + ErrMax= 2.60D-03 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 4.21D-03 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.60D-02 + Coeff-Com: -0.512D-04 0.867D-02 0.348D-01 0.218D+00 0.739D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.327D-01 0.967D+00 + Coeff: -0.498D-04 0.844D-02 0.339D-01 0.213D+00 0.745D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.54D-04 MaxDP=8.79D-03 DE=-4.98D-03 OVMax= 7.20D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.302144666808 Delta-E= -0.000319460625 Rises=F Damp=F + DIIS: error= 4.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.302144666808 IErMin= 6 ErrMin= 4.18D-04 + ErrMax= 4.18D-04 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.60D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 + Coeff-Com: -0.258D-04-0.866D-03 0.788D-02 0.106D+00 0.415D+00 0.473D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.257D-04-0.863D-03 0.785D-02 0.105D+00 0.413D+00 0.475D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=6.52D-05 MaxDP=1.01D-03 DE=-3.19D-04 OVMax= 7.73D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.302156642172 Delta-E= -0.000011975364 Rises=F Damp=F + DIIS: error= 2.33D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.302156642172 IErMin= 7 ErrMin= 2.33D-05 + ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 1.00D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.570D-05-0.277D-03 0.137D-02 0.218D-01 0.851D-01 0.112D+00 + Coeff-Com: 0.780D+00 + Coeff: -0.570D-05-0.277D-03 0.137D-02 0.218D-01 0.851D-01 0.112D+00 + Coeff: 0.780D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=4.97D-06 MaxDP=4.87D-05 DE=-1.20D-05 OVMax= 1.09D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.302067429834 Delta-E= 0.000089212339 Rises=F Damp=F + DIIS: error= 9.42D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.302067429834 IErMin= 1 ErrMin= 9.42D-06 + ErrMax= 9.42D-06 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=4.97D-06 MaxDP=4.87D-05 DE= 8.92D-05 OVMax= 3.74D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -382.302067435010 Delta-E= -0.000000005176 Rises=F Damp=F + DIIS: error= 5.81D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.302067435010 IErMin= 2 ErrMin= 5.81D-06 + ErrMax= 5.81D-06 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D+00 0.594D+00 + Coeff: 0.406D+00 0.594D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=1.54D-05 DE=-5.18D-09 OVMax= 2.58D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -382.302067438795 Delta-E= -0.000000003786 Rises=F Damp=F + DIIS: error= 1.80D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.302067438795 IErMin= 3 ErrMin= 1.80D-06 + ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-01 0.181D+00 0.789D+00 + Coeff: 0.307D-01 0.181D+00 0.789D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.91D-07 MaxDP=8.25D-06 DE=-3.79D-09 OVMax= 8.21D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.302067438900 Delta-E= -0.000000000104 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.302067438900 IErMin= 4 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 7.03D-11 BMatP= 1.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-01 0.717D-01 0.497D+00 0.443D+00 + Coeff: -0.116D-01 0.717D-01 0.497D+00 0.443D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=4.19D-06 DE=-1.04D-10 OVMax= 3.13D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -382.302067438982 Delta-E= -0.000000000082 Rises=F Damp=F + DIIS: error= 1.79D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.302067438982 IErMin= 5 ErrMin= 1.79D-07 + ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 7.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.748D-02 0.370D-01 0.269D+00 0.258D+00 0.443D+00 + Coeff: -0.748D-02 0.370D-01 0.269D+00 0.258D+00 0.443D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=2.78D-08 MaxDP=4.77D-07 DE=-8.24D-11 OVMax= 3.89D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.302067438983 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.34D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.302067438983 IErMin= 6 ErrMin= 1.34D-08 + ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 1.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-03 0.160D-03 0.195D-02 0.412D-02 0.772D-01 0.917D+00 + Coeff: -0.194D-03 0.160D-03 0.195D-02 0.412D-02 0.772D-01 0.917D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=2.26D-09 MaxDP=2.78D-08 DE=-1.25D-12 OVMax= 3.07D-08 + + SCF Done: E(RB3LYP) = -382.302067439 A.U. after 13 cycles + Convg = 0.2259D-08 -V/T = 2.0169 + KE= 3.759418163407D+02 PE=-1.782435777754D+03 EE= 5.753148896495D+02 + Leave Link 502 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 1.6 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.4 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole =-2.66453526D-15-1.33226763D-14 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.006454272 -0.038850205 0.000000000 + 2 6 0.010028008 0.005987488 0.000000000 + 3 6 0.010363475 -0.004575232 0.000000000 + 4 6 -0.006454272 0.038850205 0.000000000 + 5 6 -0.010028008 -0.005987488 0.000000000 + 6 6 -0.010363475 0.004575232 0.000000000 + 7 1 -0.001118030 -0.000659808 0.000000000 + 8 1 -0.000780539 -0.003656071 0.000000000 + 9 1 0.001118030 0.000659808 0.000000000 + 10 1 0.000780539 0.003656071 0.000000000 + 11 6 0.002793918 -0.030683635 0.000000000 + 12 6 0.005034391 0.016635662 0.000000000 + 13 1 0.000311700 0.003936356 0.000000000 + 14 1 -0.002738573 -0.001314062 0.000000000 + 15 1 -0.002584708 0.000107634 0.000000000 + 16 6 -0.002793918 0.030683635 0.000000000 + 17 6 -0.005034391 -0.016635662 0.000000000 + 18 1 -0.000311700 -0.003936356 0.000000000 + 19 1 0.002738573 0.001314062 0.000000000 + 20 1 0.002584708 -0.000107634 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038850205 RMS 0.010188712 + Leave Link 716 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.019709357 RMS 0.006454965 + Search for a local minimum. + Step number 3 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .64550D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.11D-03 DEPred=-1.24D-03 R= 8.98D-01 + SS= 1.41D+00 RLast= 4.90D-02 DXNew= 8.4090D-02 1.4704D-01 + Trust test= 8.98D-01 RLast= 4.90D-02 DXMaxT set to 8.41D-02 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01515 0.01617 0.01771 + Eigenvalues --- 0.01771 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15264 0.15937 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16067 0.21990 0.22000 0.22693 + Eigenvalues --- 0.22979 0.23002 0.24974 0.25000 0.28505 + Eigenvalues --- 0.33086 0.33718 0.33720 0.33723 0.33816 + Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33882 + Eigenvalues --- 0.38385 0.42192 0.42515 0.45995 0.46472 + Eigenvalues --- 0.47003 0.53514 0.60481 0.64698 + RFO step: Lambda=-1.17283334D-02 EMin= 2.34697337D-03 + Quartic linear search produced a step of 0.43927. + Maximum step size ( 0.084) exceeded in Quadratic search. + -- Step size scaled by 0.396 + Iteration 1 RMS(Cart)= 0.02760755 RMS(Int)= 0.00024434 + Iteration 2 RMS(Cart)= 0.00032340 RMS(Int)= 0.00000002 + Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 4.14D-09 for atom 19. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65471 0.01373 0.00703 0.00930 0.01633 2.67105 + R2 2.65457 0.01530 0.00713 0.00914 0.01627 2.67084 + R3 2.89967 -0.01165 -0.00379 -0.02639 -0.03018 2.86950 + R4 2.64433 0.00714 0.00329 0.00158 0.00487 2.64920 + R5 2.07742 -0.00085 -0.00021 -0.00048 -0.00069 2.07673 + R6 2.65457 0.01530 0.00713 0.00914 0.01627 2.67084 + R7 2.07683 -0.00302 -0.00037 -0.00143 -0.00180 2.07503 + R8 2.65471 0.01373 0.00703 0.00930 0.01633 2.67105 + R9 2.89967 -0.01165 -0.00379 -0.02639 -0.03018 2.86950 + R10 2.64433 0.00714 0.00329 0.00158 0.00487 2.64920 + R11 2.07742 -0.00085 -0.00021 -0.00048 -0.00069 2.07673 + R12 2.07683 -0.00302 -0.00037 -0.00143 -0.00180 2.07503 + R13 2.52087 0.01049 0.00603 0.00463 0.01066 2.53153 + R14 2.07623 0.00058 0.00030 0.00094 0.00124 2.07747 + R15 2.07467 -0.00077 -0.00027 -0.00092 -0.00119 2.07348 + R16 2.07431 -0.00254 -0.00033 -0.00133 -0.00166 2.07265 + R17 2.52087 0.01049 0.00603 0.00463 0.01066 2.53153 + R18 2.07623 0.00058 0.00030 0.00094 0.00124 2.07747 + R19 2.07467 -0.00077 -0.00027 -0.00092 -0.00119 2.07348 + R20 2.07431 -0.00254 -0.00033 -0.00133 -0.00166 2.07265 + A1 2.09444 -0.00927 0.00073 -0.01462 -0.01389 2.08055 + A2 2.09479 -0.00746 0.00065 -0.00739 -0.00674 2.08806 + A3 2.09395 0.01673 -0.00138 0.02201 0.02063 2.11458 + A4 2.09416 0.00569 -0.00057 0.00904 0.00847 2.10263 + A5 2.09557 -0.00385 0.00093 -0.00718 -0.00625 2.08931 + A6 2.09346 -0.00183 -0.00036 -0.00186 -0.00222 2.09124 + A7 2.09458 0.00358 -0.00016 0.00557 0.00542 2.10000 + A8 2.09898 -0.00407 0.00223 -0.00560 -0.00337 2.09561 + A9 2.08962 0.00049 -0.00207 0.00002 -0.00205 2.08757 + A10 2.09444 -0.00927 0.00073 -0.01462 -0.01389 2.08055 + A11 2.09395 0.01673 -0.00138 0.02201 0.02063 2.11458 + A12 2.09479 -0.00746 0.00065 -0.00739 -0.00674 2.08806 + A13 2.09416 0.00569 -0.00057 0.00904 0.00847 2.10263 + A14 2.09557 -0.00385 0.00093 -0.00718 -0.00625 2.08931 + A15 2.09346 -0.00183 -0.00036 -0.00186 -0.00222 2.09124 + A16 2.09458 0.00358 -0.00016 0.00557 0.00542 2.10000 + A17 2.08962 0.00049 -0.00207 0.00002 -0.00205 2.08757 + A18 2.09898 -0.00407 0.00223 -0.00560 -0.00337 2.09561 + A19 2.13425 0.01971 -0.00462 0.02826 0.02365 2.15789 + A20 1.99842 -0.00580 -0.00025 -0.00186 -0.00211 1.99631 + A21 2.15052 -0.01391 0.00487 -0.02641 -0.02154 2.12898 + A22 2.14722 -0.00372 0.00270 -0.00964 -0.00695 2.14027 + A23 2.13855 0.00134 -0.00155 -0.00010 -0.00165 2.13690 + A24 1.99741 0.00238 -0.00115 0.00975 0.00860 2.00601 + A25 2.13425 0.01971 -0.00462 0.02826 0.02365 2.15789 + A26 1.99842 -0.00580 -0.00025 -0.00186 -0.00211 1.99631 + A27 2.15052 -0.01391 0.00487 -0.02641 -0.02154 2.12898 + A28 2.14722 -0.00372 0.00270 -0.00964 -0.00695 2.14027 + A29 2.13855 0.00134 -0.00155 -0.00010 -0.00165 2.13690 + A30 1.99741 0.00238 -0.00115 0.00975 0.00860 2.00601 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.019709 0.000450 NO + RMS Force 0.006455 0.000300 NO + Maximum Displacement 0.104307 0.001800 NO + RMS Displacement 0.027609 0.001200 NO + Predicted change in Energy=-3.882562D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.269124 -1.390296 0.000000 + 2 6 0 1.329518 -0.455723 0.000000 + 3 6 0 1.063964 0.920793 0.000000 + 4 6 0 -0.269124 1.390296 0.000000 + 5 6 0 -1.329518 0.455723 0.000000 + 6 6 0 -1.063964 -0.920793 0.000000 + 7 1 0 2.369226 -0.811694 0.000000 + 8 1 0 1.892819 1.641027 0.000000 + 9 1 0 -2.369226 0.811694 0.000000 + 10 1 0 -1.892819 -1.641027 0.000000 + 11 6 0 -0.578463 2.876926 0.000000 + 12 6 0 0.362283 3.830651 0.000000 + 13 1 0 -1.651229 3.117228 0.000000 + 14 1 0 0.119865 4.900776 0.000000 + 15 1 0 1.434426 3.599393 0.000000 + 16 6 0 0.578463 -2.876926 0.000000 + 17 6 0 -0.362283 -3.830651 0.000000 + 18 1 0 1.651229 -3.117228 0.000000 + 19 1 0 -0.119865 -4.900776 0.000000 + 20 1 0 -1.434426 -3.599393 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.413457 0.000000 + 3 C 2.443952 1.401896 0.000000 + 4 C 2.832209 2.442016 1.413350 0.000000 + 5 C 2.442016 2.810907 2.438246 1.413457 0.000000 + 6 C 1.413350 2.438246 2.814163 2.443952 1.401896 + 7 H 2.178349 1.098958 2.169151 3.436517 3.909865 + 8 H 3.438794 2.171098 1.098061 2.176434 3.433424 + 9 H 3.436517 3.909865 3.434922 2.178349 1.098958 + 10 H 2.176434 3.433424 3.912222 3.438794 2.171098 + 11 C 4.350585 3.840174 2.554217 1.518472 2.535016 + 12 C 5.221779 4.394149 2.993265 2.520716 3.775226 + 13 H 4.899544 4.653044 3.492363 2.211900 2.680878 + 14 H 6.292843 5.491388 4.090427 3.531966 4.675384 + 15 H 5.123956 4.056472 2.704097 2.789658 4.185934 + 16 C 1.518472 2.535016 3.828626 4.350585 3.840174 + 17 C 2.520716 3.775226 4.960887 5.221779 4.394149 + 18 H 2.211900 2.680878 4.080501 4.899544 4.653044 + 19 H 3.531966 4.675384 5.940717 6.292843 5.491388 + 20 H 2.789658 4.185934 5.164690 5.123956 4.056472 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.434922 0.000000 + 8 H 3.912222 2.498559 0.000000 + 9 H 2.169151 5.008823 4.341983 0.000000 + 10 H 1.098061 4.341983 5.010282 2.498559 0.000000 + 11 C 3.828626 4.721735 2.763093 2.733499 4.705255 + 12 C 4.960887 5.057587 2.671516 4.071271 5.918171 + 13 H 4.080501 5.621430 3.839198 2.414748 4.764383 + 14 H 5.940717 6.139376 3.710705 4.787084 6.844420 + 15 H 5.164690 4.509050 2.011299 4.715828 6.207459 + 16 C 2.554217 2.733499 4.705255 4.721735 2.763093 + 17 C 2.993265 4.071271 5.918171 5.057587 2.671516 + 18 H 3.492363 2.414748 4.764383 5.621430 3.839198 + 19 H 4.090427 4.787084 6.844420 6.139376 3.710705 + 20 H 2.704097 4.715828 6.207459 4.509050 2.011299 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.339625 0.000000 + 13 H 1.099350 2.136166 0.000000 + 14 H 2.140942 1.097239 2.513527 0.000000 + 15 H 2.138617 1.096800 3.123099 1.849776 0.000000 + 16 C 5.869011 6.711060 6.395420 7.791211 6.532639 + 17 C 6.711060 7.695489 7.066428 8.744730 7.644195 + 18 H 6.395420 7.066428 7.055115 8.162932 6.720118 + 19 H 7.791211 8.744730 8.162932 9.804484 8.641105 + 20 H 6.532639 7.644195 6.720118 8.641105 7.749376 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.339625 0.000000 + 18 H 1.099350 2.136166 0.000000 + 19 H 2.140942 1.097239 2.513527 0.000000 + 20 H 2.138617 1.096800 3.123099 1.849776 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.221943 0.715687 0.000000 + 2 6 0 -0.011813 1.405404 0.000000 + 3 6 0 -1.221943 0.697663 0.000000 + 4 6 0 -1.221943 -0.715687 0.000000 + 5 6 0 0.011813 -1.405404 0.000000 + 6 6 0 1.221943 -0.697663 0.000000 + 7 1 0 -0.021439 2.504320 0.000000 + 8 1 0 -2.176615 1.240193 0.000000 + 9 1 0 0.021439 -2.504320 0.000000 + 10 1 0 2.176615 -1.240193 0.000000 + 11 6 0 -2.521389 -1.501306 0.000000 + 12 6 0 -3.733463 -0.930803 0.000000 + 13 1 0 -2.391680 -2.592977 0.000000 + 14 1 0 -4.662288 -1.514942 0.000000 + 15 1 0 -3.871494 0.157277 0.000000 + 16 6 0 2.521389 1.501306 0.000000 + 17 6 0 3.733463 0.930803 0.000000 + 18 1 0 2.391680 2.592977 0.000000 + 19 1 0 4.662288 1.514942 0.000000 + 20 1 0 3.871494 -0.157277 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5651670 0.6985970 0.6058805 + Leave Link 202 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 447.5646730148 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160096 NUsed= 169189 NTot= 169221 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -382.193340839407 + Leave Link 401 at Sun Jun 29 23:41:59 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168996 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755343. + IEnd= 198942 IEndB= 198942 NGot= 33554432 MDV= 31700398 + LenX= 31700398 LenY= 31696357 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -379.249953040324 + DIIS: error= 1.43D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -379.249953040324 IErMin= 1 ErrMin= 1.43D-01 + ErrMax= 1.43D-01 EMaxC= 1.00D-01 BMatC= 1.31D+00 BMatP= 1.31D+00 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=5.10D-02 MaxDP=3.24D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -382.256078621885 Delta-E= -3.006125581561 Rises=F Damp=F + DIIS: error= 1.70D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.256078621885 IErMin= 2 ErrMin= 1.70D-02 + ErrMax= 1.70D-02 EMaxC= 1.00D-01 BMatC= 3.61D-02 BMatP= 1.31D+00 + IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 + Coeff-Com: 0.274D-01 0.973D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.227D-01 0.977D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=7.49D-03 MaxDP=9.11D-02 DE=-3.01D+00 OVMax= 3.74D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.283732600890 Delta-E= -0.027653979005 Rises=F Damp=F + DIIS: error= 1.18D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.283732600890 IErMin= 3 ErrMin= 1.18D-02 + ErrMax= 1.18D-02 EMaxC= 1.00D-01 BMatC= 1.69D-02 BMatP= 3.61D-02 + IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 + Coeff-Com: 0.109D-02 0.398D+00 0.601D+00 + Coeff-En: 0.000D+00 0.235D+00 0.765D+00 + Coeff: 0.959D-03 0.378D+00 0.621D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=3.72D-03 MaxDP=6.72D-02 DE=-2.77D-02 OVMax= 5.19D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.300786746532 Delta-E= -0.017054145642 Rises=F Damp=F + DIIS: error= 9.76D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300786746532 IErMin= 4 ErrMin= 9.76D-03 + ErrMax= 9.76D-03 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 1.69D-02 + IDIUse=3 WtCom= 9.02D-01 WtEn= 9.76D-02 + Coeff-Com: -0.162D-04 0.195D+00 0.385D+00 0.419D+00 + Coeff-En: 0.000D+00 0.000D+00 0.118D+00 0.882D+00 + Coeff: -0.146D-04 0.176D+00 0.359D+00 0.464D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=1.59D-03 MaxDP=3.95D-02 DE=-1.71D-02 OVMax= 3.07D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.305635641818 Delta-E= -0.004848895286 Rises=F Damp=F + DIIS: error= 2.54D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.305635641818 IErMin= 5 ErrMin= 2.54D-03 + ErrMax= 2.54D-03 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 4.08D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 + Coeff-Com: -0.638D-04 0.100D-01 0.382D-01 0.220D+00 0.732D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.352D-01 0.965D+00 + Coeff: -0.622D-04 0.976D-02 0.372D-01 0.215D+00 0.738D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=3.55D-04 MaxDP=8.82D-03 DE=-4.85D-03 OVMax= 7.34D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.305949734634 Delta-E= -0.000314092816 Rises=F Damp=F + DIIS: error= 4.42D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.305949734634 IErMin= 6 ErrMin= 4.42D-04 + ErrMax= 4.42D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.56D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 + Coeff-Com: -0.297D-04-0.854D-03 0.819D-02 0.105D+00 0.412D+00 0.475D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.296D-04-0.850D-03 0.816D-02 0.105D+00 0.410D+00 0.477D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=6.93D-05 MaxDP=1.08D-03 DE=-3.14D-04 OVMax= 8.45D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.305963141130 Delta-E= -0.000013406496 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.305963141130 IErMin= 7 ErrMin= 2.81D-05 + ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.12D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.781D-05-0.325D-03 0.179D-02 0.266D-01 0.104D+00 0.134D+00 + Coeff-Com: 0.734D+00 + Coeff: -0.781D-05-0.325D-03 0.179D-02 0.266D-01 0.104D+00 0.134D+00 + Coeff: 0.734D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=5.74D-06 MaxDP=5.80D-05 DE=-1.34D-05 OVMax= 1.27D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.305905012843 Delta-E= 0.000058128287 Rises=F Damp=F + DIIS: error= 9.98D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.305905012843 IErMin= 1 ErrMin= 9.98D-06 + ErrMax= 9.98D-06 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 5.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=5.74D-06 MaxDP=5.80D-05 DE= 5.81D-05 OVMax= 2.44D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -382.305905017606 Delta-E= -0.000000004764 Rises=F Damp=F + DIIS: error= 5.58D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.305905017606 IErMin= 2 ErrMin= 5.58D-06 + ErrMax= 5.58D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 5.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.427D+00 0.573D+00 + Coeff: 0.427D+00 0.573D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=1.63D-05 DE=-4.76D-09 OVMax= 2.56D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -382.305905021826 Delta-E= -0.000000004220 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.305905021826 IErMin= 3 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-01 0.167D+00 0.804D+00 + Coeff: 0.297D-01 0.167D+00 0.804D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=3.45D-07 MaxDP=5.06D-06 DE=-4.22D-09 OVMax= 4.72D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.305905021940 Delta-E= -0.000000000114 Rises=F Damp=F + DIIS: error= 8.15D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.305905021940 IErMin= 4 ErrMin= 8.15D-07 + ErrMax= 8.15D-07 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-01 0.555D-01 0.458D+00 0.501D+00 + Coeff: -0.140D-01 0.555D-01 0.458D+00 0.501D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=2.81D-06 DE=-1.14D-10 OVMax= 2.29D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -382.305905021990 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.305905021990 IErMin= 5 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 4.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.875D-02 0.290D-01 0.253D+00 0.302D+00 0.425D+00 + Coeff: -0.875D-02 0.290D-01 0.253D+00 0.302D+00 0.425D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=7.12D-07 DE=-5.08D-11 OVMax= 5.16D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.305905021992 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.85D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.305905021992 IErMin= 6 ErrMin= 2.85D-08 + ErrMax= 2.85D-08 EMaxC= 1.00D-01 BMatC= 4.02D-14 BMatP= 1.83D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D-03-0.523D-03-0.330D-03 0.104D-01 0.130D+00 0.861D+00 + Coeff: -0.403D-03-0.523D-03-0.330D-03 0.104D-01 0.130D+00 0.861D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=4.91D-09 MaxDP=7.61D-08 DE=-2.05D-12 OVMax= 1.15D-07 + + SCF Done: E(RB3LYP) = -382.305905022 A.U. after 13 cycles + Convg = 0.4911D-08 -V/T = 2.0171 + KE= 3.758837399306D+02 PE=-1.779784036861D+03 EE= 5.740297188933D+02 + Leave Link 502 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 1.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:42:01 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole = 7.10542736D-15 1.33226763D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003466921 -0.021399526 0.000000000 + 2 6 0.004072183 0.004420230 0.000000000 + 3 6 0.003872270 -0.003912944 0.000000000 + 4 6 -0.003466921 0.021399526 0.000000000 + 5 6 -0.004072183 -0.004420230 0.000000000 + 6 6 -0.003872270 0.003912944 0.000000000 + 7 1 -0.000634933 -0.000495971 0.000000000 + 8 1 -0.000056071 -0.002136838 0.000000000 + 9 1 0.000634933 0.000495971 0.000000000 + 10 1 0.000056071 0.002136838 0.000000000 + 11 6 0.003906490 -0.017473279 0.000000000 + 12 6 0.001125976 0.009134946 0.000000000 + 13 1 0.000391488 0.003107764 0.000000000 + 14 1 -0.002143499 -0.000967482 0.000000000 + 15 1 -0.001387165 -0.000214255 0.000000000 + 16 6 -0.003906490 0.017473279 0.000000000 + 17 6 -0.001125976 -0.009134946 0.000000000 + 18 1 -0.000391488 -0.003107764 0.000000000 + 19 1 0.002143499 0.000967482 0.000000000 + 20 1 0.001387165 0.000214255 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021399526 RMS 0.005669238 + Leave Link 716 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.012644989 RMS 0.003711732 + Search for a local minimum. + Step number 4 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .37117D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -3.84D-03 DEPred=-3.88D-03 R= 9.88D-01 + SS= 1.41D+00 RLast= 8.45D-02 DXNew= 1.4142D-01 2.5336D-01 + Trust test= 9.88D-01 RLast= 8.45D-02 DXMaxT set to 1.41D-01 + ITU= 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01504 0.01610 0.01752 + Eigenvalues --- 0.01752 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14904 0.15963 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16003 0.16089 0.21991 0.22000 0.22624 + Eigenvalues --- 0.22969 0.23234 0.25000 0.25635 0.28505 + Eigenvalues --- 0.33092 0.33718 0.33720 0.33723 0.33817 + Eigenvalues --- 0.33873 0.33875 0.33875 0.33875 0.33881 + Eigenvalues --- 0.39257 0.42178 0.42590 0.45555 0.46473 + Eigenvalues --- 0.46935 0.53833 0.60481 0.63811 + RFO step: Lambda=-6.31341840D-04 EMin= 2.34697337D-03 + Quartic linear search produced a step of 1.50828. + Iteration 1 RMS(Cart)= 0.04896654 RMS(Int)= 0.00093546 + Iteration 2 RMS(Cart)= 0.00126002 RMS(Int)= 0.00000013 + Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 19. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67105 0.00638 0.02464 -0.00614 0.01850 2.68954 + R2 2.67084 0.00700 0.02454 -0.00856 0.01598 2.68683 + R3 2.86950 -0.00666 -0.04552 -0.00440 -0.04992 2.81958 + R4 2.64920 0.00257 0.00735 -0.00693 0.00041 2.64961 + R5 2.07673 -0.00044 -0.00104 0.00024 -0.00080 2.07593 + R6 2.67084 0.00700 0.02454 -0.00856 0.01598 2.68683 + R7 2.07503 -0.00144 -0.00271 0.00289 0.00017 2.07521 + R8 2.67105 0.00638 0.02464 -0.00614 0.01850 2.68954 + R9 2.86950 -0.00666 -0.04552 -0.00440 -0.04992 2.81958 + R10 2.64920 0.00257 0.00735 -0.00693 0.00041 2.64961 + R11 2.07673 -0.00044 -0.00104 0.00024 -0.00080 2.07593 + R12 2.07503 -0.00144 -0.00271 0.00289 0.00017 2.07521 + R13 2.53153 0.00397 0.01607 -0.00751 0.00856 2.54009 + R14 2.07747 0.00030 0.00187 0.00015 0.00202 2.07949 + R15 2.07348 -0.00047 -0.00179 -0.00035 -0.00214 2.07134 + R16 2.07265 -0.00131 -0.00250 0.00176 -0.00074 2.07191 + R17 2.53153 0.00397 0.01607 -0.00751 0.00856 2.54009 + R18 2.07747 0.00030 0.00187 0.00015 0.00202 2.07949 + R19 2.07348 -0.00047 -0.00179 -0.00035 -0.00214 2.07134 + R20 2.07265 -0.00131 -0.00250 0.00176 -0.00074 2.07191 + A1 2.08055 -0.00588 -0.02095 -0.00396 -0.02491 2.05564 + A2 2.08806 -0.00414 -0.01016 0.00373 -0.00643 2.08162 + A3 2.11458 0.01001 0.03112 0.00023 0.03135 2.14592 + A4 2.10263 0.00362 0.01278 0.00275 0.01553 2.11816 + A5 2.08931 -0.00251 -0.00943 -0.00282 -0.01225 2.07706 + A6 2.09124 -0.00111 -0.00335 0.00008 -0.00327 2.08797 + A7 2.10000 0.00226 0.00817 0.00121 0.00938 2.10938 + A8 2.09561 -0.00276 -0.00508 -0.00497 -0.01005 2.08556 + A9 2.08757 0.00051 -0.00309 0.00376 0.00067 2.08824 + A10 2.08055 -0.00588 -0.02095 -0.00396 -0.02491 2.05564 + A11 2.11458 0.01001 0.03112 0.00023 0.03135 2.14592 + A12 2.08806 -0.00414 -0.01016 0.00373 -0.00643 2.08162 + A13 2.10263 0.00362 0.01278 0.00275 0.01553 2.11816 + A14 2.08931 -0.00251 -0.00943 -0.00282 -0.01225 2.07706 + A15 2.09124 -0.00111 -0.00335 0.00008 -0.00327 2.08797 + A16 2.10000 0.00226 0.00817 0.00121 0.00938 2.10938 + A17 2.08757 0.00051 -0.00309 0.00376 0.00067 2.08824 + A18 2.09561 -0.00276 -0.00508 -0.00497 -0.01005 2.08556 + A19 2.15789 0.01264 0.03566 0.01153 0.04720 2.20509 + A20 1.99631 -0.00308 -0.00318 0.00876 0.00558 2.00189 + A21 2.12898 -0.00956 -0.03249 -0.02029 -0.05277 2.07620 + A22 2.14027 -0.00284 -0.01048 -0.01137 -0.02184 2.11843 + A23 2.13690 0.00090 -0.00249 0.00095 -0.00154 2.13536 + A24 2.00601 0.00194 0.01297 0.01042 0.02339 2.02940 + A25 2.15789 0.01264 0.03566 0.01153 0.04720 2.20509 + A26 1.99631 -0.00308 -0.00318 0.00876 0.00558 2.00189 + A27 2.12898 -0.00956 -0.03249 -0.02029 -0.05277 2.07620 + A28 2.14027 -0.00284 -0.01048 -0.01137 -0.02184 2.11843 + A29 2.13690 0.00090 -0.00249 0.00095 -0.00154 2.13536 + A30 2.00601 0.00194 0.01297 0.01042 0.02339 2.02940 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.012645 0.000450 NO + RMS Force 0.003712 0.000300 NO + Maximum Displacement 0.178414 0.001800 NO + RMS Displacement 0.048848 0.001200 NO + Predicted change in Energy=-2.188010D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.242966 -1.415353 0.000000 + 2 6 0 1.317132 -0.481652 0.000000 + 3 6 0 1.082420 0.900679 0.000000 + 4 6 0 -0.242966 1.415353 0.000000 + 5 6 0 -1.317132 0.481652 0.000000 + 6 6 0 -1.082420 -0.900679 0.000000 + 7 1 0 2.349448 -0.857283 0.000000 + 8 1 0 1.934270 1.593709 0.000000 + 9 1 0 -2.349448 0.857283 0.000000 + 10 1 0 -1.934270 -1.593709 0.000000 + 11 6 0 -0.546304 2.876249 0.000000 + 12 6 0 0.351850 3.876288 0.000000 + 13 1 0 -1.618647 3.123226 0.000000 + 14 1 0 0.036958 4.926189 0.000000 + 15 1 0 1.432967 3.693805 0.000000 + 16 6 0 0.546304 -2.876249 0.000000 + 17 6 0 -0.351850 -3.876288 0.000000 + 18 1 0 1.618647 -3.123226 0.000000 + 19 1 0 -0.036958 -4.926189 0.000000 + 20 1 0 -1.432967 -3.693805 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423246 0.000000 + 3 C 2.463470 1.402116 0.000000 + 4 C 2.872111 2.456122 1.421808 0.000000 + 5 C 2.456122 2.804871 2.435864 1.423246 0.000000 + 6 C 1.421808 2.435864 2.816278 2.463470 1.402116 + 7 H 2.179153 1.098533 2.166977 3.447533 3.903403 + 8 H 3.451805 2.165175 1.098152 2.184530 3.436319 + 9 H 3.447533 3.903403 3.432143 2.179153 1.098533 + 10 H 2.184530 3.436319 3.914382 3.451805 2.165175 + 11 C 4.363576 3.840299 2.560395 1.492057 2.515605 + 12 C 5.292760 4.463564 3.063981 2.531799 3.782731 + 13 H 4.905537 4.649080 3.497925 2.193018 2.658726 + 14 H 6.344887 5.557301 4.159053 3.521978 4.646232 + 15 H 5.245912 4.177064 2.815038 2.828445 4.228590 + 16 C 1.492057 2.515605 3.814788 4.363576 3.840299 + 17 C 2.531799 3.782731 4.987639 5.292760 4.463564 + 18 H 2.193018 2.658726 4.059476 4.905537 4.649080 + 19 H 3.521978 4.646232 5.933413 6.344887 5.557301 + 20 H 2.828445 4.228590 5.237982 5.245912 4.177064 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.432143 0.000000 + 8 H 3.914382 2.485907 0.000000 + 9 H 2.166977 5.001936 4.346558 0.000000 + 10 H 1.098152 4.346558 5.012508 2.485907 0.000000 + 11 C 3.814788 4.724896 2.792518 2.706945 4.680489 + 12 C 4.987639 5.137810 2.777448 4.051099 5.928508 + 13 H 4.059476 5.620519 3.868157 2.380875 4.727482 + 14 H 5.933413 6.228656 3.834738 4.717089 6.811373 + 15 H 5.237982 4.642450 2.159099 4.727846 6.268660 + 16 C 2.560395 2.706945 4.680489 4.724896 2.792518 + 17 C 3.063981 4.051099 5.928508 5.137810 2.777448 + 18 H 3.497925 2.380875 4.727482 5.620519 3.868157 + 19 H 4.159053 4.717089 6.811373 6.228656 3.834738 + 20 H 2.815038 4.727846 6.268660 4.642450 2.159099 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344157 0.000000 + 13 H 1.100416 2.109493 0.000000 + 14 H 2.131302 1.096107 2.447796 0.000000 + 15 H 2.141474 1.096409 3.104498 1.862152 0.000000 + 16 C 5.855342 6.755336 6.378143 7.819046 6.629615 + 17 C 6.755336 7.784447 7.113224 8.811059 7.777653 + 18 H 6.378143 7.113224 7.035498 8.203342 6.819559 + 19 H 7.819046 8.811059 8.203342 9.852655 8.744426 + 20 H 6.629615 7.777653 6.819559 8.744426 7.924038 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344157 0.000000 + 18 H 1.100416 2.109493 0.000000 + 19 H 2.131302 1.096107 2.447796 0.000000 + 20 H 2.141474 1.096409 3.104498 1.862152 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231418 0.738826 0.000000 + 2 6 0 -0.027794 1.402160 0.000000 + 3 6 0 -1.231418 0.682982 0.000000 + 4 6 0 -1.231418 -0.738826 0.000000 + 5 6 0 0.027794 -1.402160 0.000000 + 6 6 0 1.231418 -0.682982 0.000000 + 7 1 0 -0.051321 2.500441 0.000000 + 8 1 0 -2.185807 1.226196 0.000000 + 9 1 0 0.051321 -2.500441 0.000000 + 10 1 0 2.185807 -1.226196 0.000000 + 11 6 0 -2.483439 -1.550416 0.000000 + 12 6 0 -3.740777 -1.075171 0.000000 + 13 1 0 -2.325494 -2.639439 0.000000 + 14 1 0 -4.605492 -1.748757 0.000000 + 15 1 0 -3.962019 -0.001315 0.000000 + 16 6 0 2.483439 1.550416 0.000000 + 17 6 0 3.740777 1.075171 0.000000 + 18 1 0 2.325494 2.639439 0.000000 + 19 1 0 4.605492 1.748757 0.000000 + 20 1 0 3.962019 0.001315 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6199965 0.6876258 0.5985409 + Leave Link 202 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 446.3037595693 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F + Leave Link 301 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 1260 NPtTot= 160096 NUsed= 169189 NTot= 169221 + NSgBfM= 59 59 59 59 59 NAtAll= 20 20. + Leave Link 302 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -382.196139457550 + Leave Link 401 at Sun Jun 29 23:42:02 2025, MaxMem= 33554432 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168996 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=2755343. + IEnd= 198942 IEndB= 198942 NGot= 33554432 MDV= 31700398 + LenX= 31700398 LenY= 31696357 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.303168990473 + DIIS: error= 7.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.303168990473 IErMin= 1 ErrMin= 7.02D-03 + ErrMax= 7.02D-03 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 2.39D-03 + IDIUse=3 WtCom= 9.30D-01 WtEn= 7.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + GapD= 0.190 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=1.73D-03 MaxDP=2.11D-02 OVMax= 9.46D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.308151766010 Delta-E= -0.004982775537 Rises=F Damp=F + DIIS: error= 7.32D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308151766010 IErMin= 2 ErrMin= 7.32D-04 + ErrMax= 7.32D-04 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 2.39D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 + Coeff-Com: -0.673D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.668D-01 0.107D+01 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=2.66D-04 MaxDP=4.49D-03 DE=-4.98D-03 OVMax= 2.31D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.308140616816 Delta-E= 0.000011149194 Rises=F Damp=F + DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308151766010 IErMin= 2 ErrMin= 7.32D-04 + ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 2.92D-05 + IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 + Coeff-Com: -0.492D-01 0.667D+00 0.382D+00 + Coeff-En: 0.000D+00 0.563D+00 0.437D+00 + Coeff: -0.113D-01 0.587D+00 0.425D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=1.70D-04 MaxDP=3.89D-03 DE= 1.11D-05 OVMax= 2.68D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.308199401336 Delta-E= -0.000058784520 Rises=F Damp=F + DIIS: error= 2.78D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308199401336 IErMin= 4 ErrMin= 2.78D-04 + ErrMax= 2.78D-04 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 2.92D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 + Coeff-Com: -0.197D-01 0.242D+00 0.250D+00 0.527D+00 + Coeff-En: 0.000D+00 0.000D+00 0.145D-01 0.985D+00 + Coeff: -0.196D-01 0.242D+00 0.250D+00 0.528D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=4.04D-05 MaxDP=1.01D-03 DE=-5.88D-05 OVMax= 7.88D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.308203175210 Delta-E= -0.000003773873 Rises=F Damp=F + DIIS: error= 4.82D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308203175210 IErMin= 5 ErrMin= 4.82D-05 + ErrMax= 4.82D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 3.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.128D-02 0.424D-02 0.581D-01 0.274D+00 0.665D+00 + Coeff: -0.128D-02 0.424D-02 0.581D-01 0.274D+00 0.665D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=7.40D-06 MaxDP=1.16D-04 DE=-3.77D-06 OVMax= 1.55D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -382.308209533846 Delta-E= -0.000006358636 Rises=F Damp=F + DIIS: error= 8.78D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308209533846 IErMin= 1 ErrMin= 8.78D-06 + ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 4.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=7.40D-06 MaxDP=1.16D-04 DE=-6.36D-06 OVMax= 1.49D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308209537127 Delta-E= -0.000000003281 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308209537127 IErMin= 2 ErrMin= 6.85D-06 + ErrMax= 6.85D-06 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 4.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.462D+00 0.538D+00 + Coeff: 0.462D+00 0.538D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=2.14D-05 DE=-3.28D-09 OVMax= 4.90D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.308209540920 Delta-E= -0.000000003793 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.308209540920 IErMin= 3 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 3.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.562D-01 0.194D+00 0.749D+00 + Coeff: 0.562D-01 0.194D+00 0.749D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=3.83D-07 MaxDP=6.58D-06 DE=-3.79D-09 OVMax= 5.53D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.308209541070 Delta-E= -0.000000000150 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308209541070 IErMin= 4 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 1.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-02 0.644D-01 0.422D+00 0.517D+00 + Coeff: -0.337D-02 0.644D-01 0.422D+00 0.517D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=1.76D-07 MaxDP=3.70D-06 DE=-1.50D-10 OVMax= 3.84D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.308209541127 Delta-E= -0.000000000058 Rises=F Damp=F + DIIS: error= 2.96D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308209541127 IErMin= 5 ErrMin= 2.96D-07 + ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 4.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.614D-02 0.277D-01 0.217D+00 0.316D+00 0.446D+00 + Coeff: -0.614D-02 0.277D-01 0.217D+00 0.316D+00 0.446D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=9.49D-07 DE=-5.76D-11 OVMax= 6.30D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.308209541132 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.59D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308209541132 IErMin= 6 ErrMin= 3.59D-08 + ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 7.78D-14 BMatP= 3.75D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.415D-02 0.426D-01 0.747D-01 0.167D+00 0.714D+00 + Coeff: -0.186D-02 0.415D-02 0.426D-01 0.747D-01 0.167D+00 0.714D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=7.04D-09 MaxDP=1.03D-07 DE=-4.43D-12 OVMax= 5.05D-08 + + SCF Done: E(RB3LYP) = -382.308209541 A.U. after 11 cycles + Convg = 0.7036D-08 -V/T = 2.0172 + KE= 3.758567494381D+02 PE=-1.777228349360D+03 EE= 5.727596308118D+02 + Leave Link 502 at Sun Jun 29 23:42:03 2025, MaxMem= 33554432 cpu: 1.4 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Jun 29 23:42:03 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:42:03 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.5 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l716.exe) + Dipole = 2.39808173D-14 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000297715 0.003890453 0.000000000 + 2 6 -0.000461692 -0.000054623 0.000000000 + 3 6 -0.000244762 0.000065192 0.000000000 + 4 6 0.000297715 -0.003890453 0.000000000 + 5 6 0.000461692 0.000054623 0.000000000 + 6 6 0.000244762 -0.000065192 0.000000000 + 7 1 0.000086372 -0.000046235 0.000000000 + 8 1 -0.000203240 -0.000586688 0.000000000 + 9 1 -0.000086372 0.000046235 0.000000000 + 10 1 0.000203240 0.000586688 0.000000000 + 11 6 -0.000815058 0.003273127 0.000000000 + 12 6 0.000698449 0.000133960 0.000000000 + 13 1 -0.000003690 -0.000194469 0.000000000 + 14 1 0.000008833 0.000032243 0.000000000 + 15 1 -0.000320975 0.000610918 0.000000000 + 16 6 0.000815058 -0.003273127 0.000000000 + 17 6 -0.000698449 -0.000133960 0.000000000 + 18 1 0.000003690 0.000194469 0.000000000 + 19 1 -0.000008833 -0.000032243 0.000000000 + 20 1 0.000320975 -0.000610918 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003890453 RMS 0.000971225 + Leave Link 716 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.003866211 RMS 0.000684585 + Search for a local minimum. + Step number 5 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .68459D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 4 5 + DE= -2.30D-03 DEPred=-2.19D-03 R= 1.05D+00 + SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.3784D-01 4.5456D-01 + Trust test= 1.05D+00 RLast= 1.52D-01 DXMaxT set to 2.38D-01 + ITU= 1 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01486 0.01596 0.01705 + Eigenvalues --- 0.01705 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14810 0.15982 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 + Eigenvalues --- 0.16027 0.16102 0.22000 0.22000 0.22491 + Eigenvalues --- 0.22952 0.23390 0.25000 0.26910 0.28505 + Eigenvalues --- 0.32809 0.33718 0.33720 0.33724 0.33815 + Eigenvalues --- 0.33873 0.33875 0.33875 0.33875 0.33879 + Eigenvalues --- 0.36521 0.42118 0.42701 0.45674 0.46473 + Eigenvalues --- 0.46900 0.54085 0.60481 0.63205 + RFO step: Lambda=-1.24240840D-04 EMin= 2.34697337D-03 + Quartic linear search produced a step of -0.03268. + Iteration 1 RMS(Cart)= 0.00674489 RMS(Int)= 0.00000713 + Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 9.48D-12 for atom 14. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68954 -0.00058 -0.00060 -0.00048 -0.00108 2.68846 + R2 2.68683 -0.00021 -0.00052 -0.00002 -0.00054 2.68629 + R3 2.81958 0.00387 0.00163 0.01085 0.01248 2.83206 + R4 2.64961 -0.00021 -0.00001 -0.00046 -0.00048 2.64914 + R5 2.07593 0.00010 0.00003 0.00028 0.00031 2.07623 + R6 2.68683 -0.00021 -0.00052 -0.00002 -0.00054 2.68629 + R7 2.07521 -0.00053 -0.00001 -0.00120 -0.00121 2.07400 + R8 2.68954 -0.00058 -0.00060 -0.00048 -0.00108 2.68846 + R9 2.81958 0.00387 0.00163 0.01085 0.01248 2.83206 + R10 2.64961 -0.00021 -0.00001 -0.00046 -0.00048 2.64914 + R11 2.07593 0.00010 0.00003 0.00028 0.00031 2.07623 + R12 2.07521 -0.00053 -0.00001 -0.00120 -0.00121 2.07400 + R13 2.54009 0.00083 -0.00028 0.00173 0.00145 2.54154 + R14 2.07949 -0.00004 -0.00007 0.00001 -0.00005 2.07943 + R15 2.07134 0.00003 0.00007 0.00002 0.00009 2.07143 + R16 2.07191 -0.00042 0.00002 -0.00097 -0.00094 2.07097 + R17 2.54009 0.00083 -0.00028 0.00173 0.00145 2.54154 + R18 2.07949 -0.00004 -0.00007 0.00001 -0.00005 2.07943 + R19 2.07134 0.00003 0.00007 0.00002 0.00009 2.07143 + R20 2.07191 -0.00042 0.00002 -0.00097 -0.00094 2.07097 + A1 2.05564 -0.00035 0.00081 -0.00122 -0.00041 2.05523 + A2 2.08162 -0.00040 0.00021 -0.00077 -0.00056 2.08106 + A3 2.14592 0.00075 -0.00102 0.00200 0.00097 2.14689 + A4 2.11816 0.00016 -0.00051 0.00052 0.00001 2.11817 + A5 2.07706 -0.00009 0.00040 -0.00026 0.00014 2.07720 + A6 2.08797 -0.00007 0.00011 -0.00026 -0.00015 2.08782 + A7 2.10938 0.00019 -0.00031 0.00070 0.00039 2.10978 + A8 2.08556 -0.00043 0.00033 -0.00199 -0.00166 2.08390 + A9 2.08824 0.00024 -0.00002 0.00129 0.00127 2.08951 + A10 2.05564 -0.00035 0.00081 -0.00122 -0.00041 2.05523 + A11 2.14592 0.00075 -0.00102 0.00200 0.00097 2.14689 + A12 2.08162 -0.00040 0.00021 -0.00077 -0.00056 2.08106 + A13 2.11816 0.00016 -0.00051 0.00052 0.00001 2.11817 + A14 2.07706 -0.00009 0.00040 -0.00026 0.00014 2.07720 + A15 2.08797 -0.00007 0.00011 -0.00026 -0.00015 2.08782 + A16 2.10938 0.00019 -0.00031 0.00070 0.00039 2.10978 + A17 2.08824 0.00024 -0.00002 0.00129 0.00127 2.08951 + A18 2.08556 -0.00043 0.00033 -0.00199 -0.00166 2.08390 + A19 2.20509 0.00128 -0.00154 0.00456 0.00302 2.20811 + A20 2.00189 -0.00084 -0.00018 -0.00311 -0.00330 1.99860 + A21 2.07620 -0.00044 0.00172 -0.00145 0.00028 2.07648 + A22 2.11843 -0.00036 0.00071 -0.00233 -0.00161 2.11682 + A23 2.13536 0.00075 0.00005 0.00399 0.00404 2.13940 + A24 2.02940 -0.00039 -0.00076 -0.00167 -0.00243 2.02697 + A25 2.20509 0.00128 -0.00154 0.00456 0.00302 2.20811 + A26 2.00189 -0.00084 -0.00018 -0.00311 -0.00330 1.99860 + A27 2.07620 -0.00044 0.00172 -0.00145 0.00028 2.07648 + A28 2.11843 -0.00036 0.00071 -0.00233 -0.00161 2.11682 + A29 2.13536 0.00075 0.00005 0.00399 0.00404 2.13940 + A30 2.02940 -0.00039 -0.00076 -0.00167 -0.00243 2.02697 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.003866 0.000450 NO + RMS Force 0.000685 0.000300 NO + Maximum Displacement 0.031155 0.001800 NO + RMS Displacement 0.006743 0.001200 NO + Predicted change in Energy=-6.453016D-05 + Optimization stopped. + -- Number of steps exceeded, NStep= 5 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4227 -DE/DX = -0.0006 ! + ! R2 R(1,6) 1.4215 -DE/DX = -0.0002 ! + ! R3 R(1,16) 1.4987 -DE/DX = 0.0039 ! + ! R4 R(2,3) 1.4019 -DE/DX = -0.0002 ! + ! R5 R(2,7) 1.0987 -DE/DX = 0.0001 ! + ! R6 R(3,4) 1.4215 -DE/DX = -0.0002 ! + ! R7 R(3,8) 1.0975 -DE/DX = -0.0005 ! + ! R8 R(4,5) 1.4227 -DE/DX = -0.0006 ! + ! R9 R(4,11) 1.4987 -DE/DX = 0.0039 ! + ! R10 R(5,6) 1.4019 -DE/DX = -0.0002 ! + ! R11 R(5,9) 1.0987 -DE/DX = 0.0001 ! + ! R12 R(6,10) 1.0975 -DE/DX = -0.0005 ! + ! R13 R(11,12) 1.3449 -DE/DX = 0.0008 ! + ! R14 R(11,13) 1.1004 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.0962 -DE/DX = 0.0 ! + ! R16 R(12,15) 1.0959 -DE/DX = -0.0004 ! + ! R17 R(16,17) 1.3449 -DE/DX = 0.0008 ! + ! R18 R(16,18) 1.1004 -DE/DX = 0.0 ! + ! R19 R(17,19) 1.0962 -DE/DX = 0.0 ! + ! R20 R(17,20) 1.0959 -DE/DX = -0.0004 ! + ! A1 A(2,1,6) 117.7563 -DE/DX = -0.0004 ! + ! A2 A(2,1,16) 119.2358 -DE/DX = -0.0004 ! + ! A3 A(6,1,16) 123.0079 -DE/DX = 0.0008 ! + ! A4 A(1,2,3) 121.3624 -DE/DX = 0.0002 ! + ! A5 A(1,2,7) 119.0145 -DE/DX = -0.0001 ! + ! A6 A(3,2,7) 119.6231 -DE/DX = -0.0001 ! + ! A7 A(2,3,4) 120.8814 -DE/DX = 0.0002 ! + ! A8 A(2,3,8) 119.3985 -DE/DX = -0.0004 ! + ! A9 A(4,3,8) 119.7202 -DE/DX = 0.0002 ! + ! A10 A(3,4,5) 117.7563 -DE/DX = -0.0004 ! + ! A11 A(3,4,11) 123.0079 -DE/DX = 0.0008 ! + ! A12 A(5,4,11) 119.2358 -DE/DX = -0.0004 ! + ! A13 A(4,5,6) 121.3624 -DE/DX = 0.0002 ! + ! A14 A(4,5,9) 119.0145 -DE/DX = -0.0001 ! + ! A15 A(6,5,9) 119.6231 -DE/DX = -0.0001 ! + ! A16 A(1,6,5) 120.8814 -DE/DX = 0.0002 ! + ! A17 A(1,6,10) 119.7202 -DE/DX = 0.0002 ! + ! A18 A(5,6,10) 119.3985 -DE/DX = -0.0004 ! + ! A19 A(4,11,12) 126.5152 -DE/DX = 0.0013 ! + ! A20 A(4,11,13) 114.5111 -DE/DX = -0.0008 ! + ! A21 A(12,11,13) 118.9737 -DE/DX = -0.0004 ! + ! A22 A(11,12,14) 121.2846 -DE/DX = -0.0004 ! + ! A23 A(11,12,15) 122.5786 -DE/DX = 0.0007 ! + ! A24 A(14,12,15) 116.1368 -DE/DX = -0.0004 ! + ! A25 A(1,16,17) 126.5152 -DE/DX = 0.0013 ! + ! A26 A(1,16,18) 114.5111 -DE/DX = -0.0008 ! + ! A27 A(17,16,18) 118.9737 -DE/DX = -0.0004 ! + ! A28 A(16,17,19) 121.2846 -DE/DX = -0.0004 ! + ! A29 A(16,17,20) 122.5786 -DE/DX = 0.0007 ! + ! A30 A(19,17,20) 116.1368 -DE/DX = -0.0004 ! + ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D4 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! + ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! + ! D8 D(16,1,6,10) 0.0 -DE/DX = 0.0 ! + ! D9 D(2,1,16,17) 180.0 -DE/DX = 0.0 ! + ! D10 D(2,1,16,18) 0.0 -DE/DX = 0.0 ! + ! D11 D(6,1,16,17) 0.0 -DE/DX = 0.0 ! + ! D12 D(6,1,16,18) 180.0 -DE/DX = 0.0 ! + ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! + ! D15 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D16 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! + ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! + ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D20 D(8,3,4,11) 0.0 -DE/DX = 0.0 ! + ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D22 D(3,4,5,9) 180.0 -DE/DX = 0.0 ! + ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! + ! D24 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! + ! D25 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! + ! D26 D(3,4,11,13) 180.0 -DE/DX = 0.0 ! + ! D27 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! + ! D28 D(5,4,11,13) 0.0 -DE/DX = 0.0 ! + ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! + ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! + ! D33 D(4,11,12,14) 180.0 -DE/DX = 0.0 ! + ! D34 D(4,11,12,15) 0.0 -DE/DX = 0.0 ! + ! D35 D(13,11,12,14) 0.0 -DE/DX = 0.0 ! + ! D36 D(13,11,12,15) 180.0 -DE/DX = 0.0 ! + ! D37 D(1,16,17,19) 180.0 -DE/DX = 0.0 ! + ! D38 D(1,16,17,20) 0.0 -DE/DX = 0.0 ! + ! D39 D(18,16,17,19) 0.0 -DE/DX = 0.0 ! + ! D40 D(18,16,17,20) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 19 0.273 Angstoms. + Leave Link 103 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.242966 -1.415353 0.000000 + 2 6 0 1.317132 -0.481652 0.000000 + 3 6 0 1.082420 0.900679 0.000000 + 4 6 0 -0.242966 1.415353 0.000000 + 5 6 0 -1.317132 0.481652 0.000000 + 6 6 0 -1.082420 -0.900679 0.000000 + 7 1 0 2.349448 -0.857283 0.000000 + 8 1 0 1.934270 1.593709 0.000000 + 9 1 0 -2.349448 0.857283 0.000000 + 10 1 0 -1.934270 -1.593709 0.000000 + 11 6 0 -0.546304 2.876249 0.000000 + 12 6 0 0.351850 3.876288 0.000000 + 13 1 0 -1.618647 3.123226 0.000000 + 14 1 0 0.036958 4.926189 0.000000 + 15 1 0 1.432967 3.693805 0.000000 + 16 6 0 0.546304 -2.876249 0.000000 + 17 6 0 -0.351850 -3.876288 0.000000 + 18 1 0 1.618647 -3.123226 0.000000 + 19 1 0 -0.036958 -4.926189 0.000000 + 20 1 0 -1.432967 -3.693805 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423246 0.000000 + 3 C 2.463470 1.402116 0.000000 + 4 C 2.872111 2.456122 1.421808 0.000000 + 5 C 2.456122 2.804871 2.435864 1.423246 0.000000 + 6 C 1.421808 2.435864 2.816278 2.463470 1.402116 + 7 H 2.179153 1.098533 2.166977 3.447533 3.903403 + 8 H 3.451805 2.165175 1.098152 2.184530 3.436319 + 9 H 3.447533 3.903403 3.432143 2.179153 1.098533 + 10 H 2.184530 3.436319 3.914382 3.451805 2.165175 + 11 C 4.363576 3.840299 2.560395 1.492057 2.515605 + 12 C 5.292760 4.463564 3.063981 2.531799 3.782731 + 13 H 4.905537 4.649080 3.497925 2.193018 2.658726 + 14 H 6.344887 5.557301 4.159053 3.521978 4.646232 + 15 H 5.245912 4.177064 2.815038 2.828445 4.228590 + 16 C 1.492057 2.515605 3.814788 4.363576 3.840299 + 17 C 2.531799 3.782731 4.987639 5.292760 4.463564 + 18 H 2.193018 2.658726 4.059476 4.905537 4.649080 + 19 H 3.521978 4.646232 5.933413 6.344887 5.557301 + 20 H 2.828445 4.228590 5.237982 5.245912 4.177064 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.432143 0.000000 + 8 H 3.914382 2.485907 0.000000 + 9 H 2.166977 5.001936 4.346558 0.000000 + 10 H 1.098152 4.346558 5.012508 2.485907 0.000000 + 11 C 3.814788 4.724896 2.792518 2.706945 4.680489 + 12 C 4.987639 5.137810 2.777448 4.051099 5.928508 + 13 H 4.059476 5.620519 3.868157 2.380875 4.727482 + 14 H 5.933413 6.228656 3.834738 4.717089 6.811373 + 15 H 5.237982 4.642450 2.159099 4.727846 6.268660 + 16 C 2.560395 2.706945 4.680489 4.724896 2.792518 + 17 C 3.063981 4.051099 5.928508 5.137810 2.777448 + 18 H 3.497925 2.380875 4.727482 5.620519 3.868157 + 19 H 4.159053 4.717089 6.811373 6.228656 3.834738 + 20 H 2.815038 4.727846 6.268660 4.642450 2.159099 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344157 0.000000 + 13 H 1.100416 2.109493 0.000000 + 14 H 2.131302 1.096107 2.447796 0.000000 + 15 H 2.141474 1.096409 3.104498 1.862152 0.000000 + 16 C 5.855342 6.755336 6.378143 7.819046 6.629615 + 17 C 6.755336 7.784447 7.113224 8.811059 7.777653 + 18 H 6.378143 7.113224 7.035498 8.203342 6.819559 + 19 H 7.819046 8.811059 8.203342 9.852655 8.744426 + 20 H 6.629615 7.777653 6.819559 8.744426 7.924038 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344157 0.000000 + 18 H 1.100416 2.109493 0.000000 + 19 H 2.131302 1.096107 2.447796 0.000000 + 20 H 2.141474 1.096409 3.104498 1.862152 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231418 0.738826 0.000000 + 2 6 0 -0.027794 1.402160 0.000000 + 3 6 0 -1.231418 0.682982 0.000000 + 4 6 0 -1.231418 -0.738826 0.000000 + 5 6 0 0.027794 -1.402160 0.000000 + 6 6 0 1.231418 -0.682982 0.000000 + 7 1 0 -0.051321 2.500441 0.000000 + 8 1 0 -2.185807 1.226196 0.000000 + 9 1 0 0.051321 -2.500441 0.000000 + 10 1 0 2.185807 -1.226196 0.000000 + 11 6 0 -2.483439 -1.550416 0.000000 + 12 6 0 -3.740777 -1.075171 0.000000 + 13 1 0 -2.325494 -2.639439 0.000000 + 14 1 0 -4.605492 -1.748757 0.000000 + 15 1 0 -3.962019 -0.001315 0.000000 + 16 6 0 2.483439 1.550416 0.000000 + 17 6 0 3.740777 1.075171 0.000000 + 18 1 0 2.325494 2.639439 0.000000 + 19 1 0 4.605492 1.748757 0.000000 + 20 1 0 3.962019 0.001315 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6199965 0.6876258 0.5985409 + Leave Link 202 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.02015 -10.02010 -10.00806 -10.00806 -10.00670 + Alpha occ. eigenvalues -- -10.00669 -10.00598 -10.00584 -9.99222 -9.99222 + Alpha occ. eigenvalues -- -0.80959 -0.75487 -0.71821 -0.69970 -0.66709 + Alpha occ. eigenvalues -- -0.58914 -0.55905 -0.53182 -0.50975 -0.45775 + Alpha occ. eigenvalues -- -0.43995 -0.41066 -0.39797 -0.39601 -0.37382 + Alpha occ. eigenvalues -- -0.35080 -0.34712 -0.32466 -0.31159 -0.29346 + Alpha occ. eigenvalues -- -0.28723 -0.26425 -0.21242 -0.19500 -0.15246 + Alpha virt. eigenvalues -- 0.03686 0.09046 0.11055 0.18300 0.27281 + Alpha virt. eigenvalues -- 0.33430 0.34057 0.38091 0.38193 0.41029 + Alpha virt. eigenvalues -- 0.41123 0.42703 0.44048 0.45382 0.47867 + Alpha virt. eigenvalues -- 0.52609 0.54552 0.57635 0.59962 0.62564 + Alpha virt. eigenvalues -- 0.64175 0.68303 0.71792 0.77977 0.79509 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.778080 0.488398 -0.026951 -0.009763 -0.027150 0.488029 + 2 C 0.488398 4.815090 0.509181 -0.027150 -0.011020 -0.030611 + 3 C -0.026951 0.509181 4.810969 0.488029 -0.030611 -0.010464 + 4 C -0.009763 -0.027150 0.488029 4.778080 0.488398 -0.026951 + 5 C -0.027150 -0.011020 -0.030611 0.488398 4.815090 0.509181 + 6 C 0.488029 -0.030611 -0.010464 -0.026951 0.509181 4.810969 + 7 H -0.025279 0.387921 -0.025220 0.001335 0.000039 0.001338 + 8 H 0.001325 -0.025177 0.387779 -0.024596 0.001343 0.000032 + 9 H 0.001335 0.000039 0.001338 -0.025279 0.387921 -0.025220 + 10 H -0.024596 0.001343 0.000032 0.001325 -0.025177 0.387779 + 11 C 0.000016 0.000757 -0.024314 0.413772 -0.028920 0.000823 + 12 C 0.000000 0.000016 -0.004204 -0.024195 0.000693 -0.000007 + 13 H -0.000001 -0.000017 0.001098 -0.026065 -0.003988 0.000022 + 14 H 0.000000 0.000000 0.000020 0.001334 -0.000016 0.000000 + 15 H 0.000000 -0.000012 -0.000649 -0.003645 0.000013 0.000000 + 16 C 0.413772 -0.028920 0.000823 0.000016 0.000757 -0.024314 + 17 C -0.024195 0.000693 -0.000007 0.000000 0.000016 -0.004204 + 18 H -0.026065 -0.003988 0.000022 -0.000001 -0.000017 0.001098 + 19 H 0.001334 -0.000016 0.000000 0.000000 0.000000 0.000020 + 20 H -0.003645 0.000013 0.000000 0.000000 -0.000012 -0.000649 + 7 8 9 10 11 12 + 1 C -0.025279 0.001325 0.001335 -0.024596 0.000016 0.000000 + 2 C 0.387921 -0.025177 0.000039 0.001343 0.000757 0.000016 + 3 C -0.025220 0.387779 0.001338 0.000032 -0.024314 -0.004204 + 4 C 0.001335 -0.024596 -0.025279 0.001325 0.413772 -0.024195 + 5 C 0.000039 0.001343 0.387921 -0.025177 -0.028920 0.000693 + 6 C 0.001338 0.000032 -0.025220 0.387779 0.000823 -0.000007 + 7 H 0.588896 -0.003808 0.000002 -0.000034 -0.000014 0.000000 + 8 H -0.003808 0.587305 -0.000034 0.000002 -0.003076 -0.000699 + 9 H 0.000002 -0.000034 0.588896 -0.003808 -0.003894 0.000029 + 10 H -0.000034 0.000002 -0.003808 0.587305 -0.000015 0.000000 + 11 C -0.000014 -0.003076 -0.003894 -0.000015 4.797410 0.585865 + 12 C 0.000000 -0.000699 0.000029 0.000000 0.585865 4.850210 + 13 H 0.000000 0.000018 0.001030 -0.000002 0.386341 -0.027645 + 14 H 0.000000 -0.000017 -0.000002 0.000000 -0.023985 0.388368 + 15 H 0.000002 0.000585 0.000001 0.000000 -0.024001 0.385923 + 16 C -0.003894 -0.000015 -0.000014 -0.003076 0.000000 0.000000 + 17 C 0.000029 0.000000 0.000000 -0.000699 0.000000 0.000000 + 18 H 0.001030 -0.000002 0.000000 0.000018 0.000000 0.000000 + 19 H -0.000002 0.000000 0.000000 -0.000017 0.000000 0.000000 + 20 H 0.000001 0.000000 0.000002 0.000585 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 0.000000 0.413772 -0.024195 -0.026065 + 2 C -0.000017 0.000000 -0.000012 -0.028920 0.000693 -0.003988 + 3 C 0.001098 0.000020 -0.000649 0.000823 -0.000007 0.000022 + 4 C -0.026065 0.001334 -0.003645 0.000016 0.000000 -0.000001 + 5 C -0.003988 -0.000016 0.000013 0.000757 0.000016 -0.000017 + 6 C 0.000022 0.000000 0.000000 -0.024314 -0.004204 0.001098 + 7 H 0.000000 0.000000 0.000002 -0.003894 0.000029 0.001030 + 8 H 0.000018 -0.000017 0.000585 -0.000015 0.000000 -0.000002 + 9 H 0.001030 -0.000002 0.000001 -0.000014 0.000000 0.000000 + 10 H -0.000002 0.000000 0.000000 -0.003076 -0.000699 0.000018 + 11 C 0.386341 -0.023985 -0.024001 0.000000 0.000000 0.000000 + 12 C -0.027645 0.388368 0.385923 0.000000 0.000000 0.000000 + 13 H 0.595219 -0.005049 0.002052 0.000000 0.000000 0.000000 + 14 H -0.005049 0.583607 -0.023632 0.000000 0.000000 0.000000 + 15 H 0.002052 -0.023632 0.587240 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 4.797410 0.585865 0.386341 + 17 C 0.000000 0.000000 0.000000 0.585865 4.850210 -0.027645 + 18 H 0.000000 0.000000 0.000000 0.386341 -0.027645 0.595219 + 19 H 0.000000 0.000000 0.000000 -0.023985 0.388368 -0.005049 + 20 H 0.000000 0.000000 0.000000 -0.024001 0.385923 0.002052 + 19 20 + 1 C 0.001334 -0.003645 + 2 C -0.000016 0.000013 + 3 C 0.000000 0.000000 + 4 C 0.000000 0.000000 + 5 C 0.000000 -0.000012 + 6 C 0.000020 -0.000649 + 7 H -0.000002 0.000001 + 8 H 0.000000 0.000000 + 9 H 0.000000 0.000002 + 10 H -0.000017 0.000585 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 H 0.000000 0.000000 + 15 H 0.000000 0.000000 + 16 C -0.023985 -0.024001 + 17 C 0.388368 0.385923 + 18 H -0.005049 0.002052 + 19 H 0.583607 -0.023632 + 20 H -0.023632 0.587240 + Mulliken atomic charges: + 1 + 1 C -0.004643 + 2 C -0.076539 + 3 C -0.076871 + 4 C -0.004643 + 5 C -0.076539 + 6 C -0.076871 + 7 H 0.077659 + 8 H 0.079032 + 9 H 0.077659 + 10 H 0.079032 + 11 C -0.076763 + 12 C -0.154355 + 13 H 0.076985 + 14 H 0.079371 + 15 H 0.076124 + 16 C -0.076763 + 17 C -0.154355 + 18 H 0.076985 + 19 H 0.079371 + 20 H 0.076124 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004643 + 2 C 0.001120 + 3 C 0.002162 + 4 C -0.004643 + 5 C 0.001120 + 6 C 0.002162 + 11 C 0.000222 + 12 C 0.001140 + 16 C 0.000222 + 17 C 0.001140 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 1856.1322 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.7084 YY= -50.2560 ZZ= -58.6209 + XY= -0.1124 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4867 YY= 2.9391 ZZ= -5.4258 + XY= -0.1124 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1667.0028 YYYY= -527.4559 ZZZZ= -47.6060 XXXY= -251.0007 + XXXZ= 0.0000 YYYX= -255.7922 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -362.3934 XXZZ= -327.9363 YYZZ= -110.4955 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -98.9470 + N-N= 4.463037595693D+02 E-N=-1.777228350960D+03 KE= 3.758567494381D+02 + Symmetry AG KE= 1.814101838026D+02 + Symmetry BG KE= 7.823527061683D+00 + Symmetry AU KE= 4.697039578734D+00 + Symmetry BU KE= 1.819259989951D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:42:04 2025, MaxMem= 33554432 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g09B.01/g09/l9999.exe) + + + THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING + IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE + THEM, FOR THIS HE WAS MOVED TO PITY. + BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND + NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. + .................. + BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, + SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, + AND AT THE END WINNOWING NOTHING BUT BITTERNESS, + FOR THIS HE WAS MOVED TO PITY...... + BUDAH'S PITY - UPSAKA SILA SUTRA + Error termination request processed by link 9999. + Error termination via Lnk1e in /home/eric/data/opt/apps/gaussian/g09B.01/g09/l9999.exe at Sun Jun 29 23:42:04 2025. + Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds. + File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 diff --git a/FChk/Gaussian16/dvb_gopt_qchem.fchk b/FChk/Gaussian16/dvb_gopt_qchem.fchk new file mode 100644 index 0000000..6a1ab59 --- /dev/null +++ b/FChk/Gaussian16/dvb_gopt_qchem.fchk @@ -0,0 +1,4220 @@ +dvb +FOpt RB3LYP STO-3G +Number of atoms I 20 +Info1-9 I N= 9 + 27 27 0 0 0 110 + 2 18 -502 +Full Title C N= 1 +dvb +Route C N= 2 +#p b3lyp/sto-3g opt +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Number of basis functions I 60 +Number of independent functions I 60 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 20 + 6 6 6 6 6 6 + 1 1 1 1 6 6 + 1 1 1 6 6 1 + 1 1 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 60 + 2.32641987E+00 1.39581870E+00 0.00000000E+00 -5.17646260E-02 2.64885547E+00 + 0.00000000E+00 -2.32641987E+00 1.28987016E+00 0.00000000E+00 -2.32641987E+00 + -1.39581870E+00 0.00000000E+00 5.17646260E-02 -2.64885547E+00 0.00000000E+00 + 2.32641987E+00 -1.28987016E+00 0.00000000E+00 -9.67043617E-02 4.72451006E+00 + 0.00000000E+00 -4.12692626E+00 2.31950269E+00 0.00000000E+00 9.67043617E-02 + -4.72451006E+00 0.00000000E+00 4.12692626E+00 -2.31950269E+00 0.00000000E+00 + -4.69859120E+00 -2.93902624E+00 0.00000000E+00 -7.08037474E+00 -2.05549882E+00 + 0.00000000E+00 -4.38735712E+00 -4.99514071E+00 0.00000000E+00 -8.70325387E+00 + -3.34295728E+00 0.00000000E+00 -7.52160044E+00 -3.19058434E-02 0.00000000E+00 + 4.69859120E+00 2.93902624E+00 0.00000000E+00 7.08037474E+00 2.05549882E+00 + 0.00000000E+00 4.38735712E+00 4.99514071E+00 0.00000000E+00 8.70325387E+00 + 3.34295728E+00 0.00000000E+00 7.52160044E+00 3.19058434E-02 0.00000000E+00 +Number of symbols in /Mol/ I 0 +Force Field I 0 +Atom Types C N= 20 + + + + +Int Atom Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +MM charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 20 + 12 12 12 12 12 12 + 1 1 1 1 12 12 + 1 1 1 12 12 1 + 1 1 +Real atomic weights R N= 20 + 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 + 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 +Atom fragment info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom residue num I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Nuclear spins I N= 20 + 0 0 0 0 0 0 + 1 1 1 1 0 0 + 1 1 1 0 0 1 + 1 1 +Nuclear ZEff R N= 20 + -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 + -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear ZNuc R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Nuclear QMom R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 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3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 +ZRed-IntVec I N= 90 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +ZRed-FPVec R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +ZRed-Constraint1 R N= 90 + 2.63647017E+00 2.63597617E+00 2.91048206E+00 2.63562368E+00 2.07804703E+00 + 2.63597617E+00 2.07809430E+00 2.63647017E+00 2.91048206E+00 2.63562368E+00 + 2.07804703E+00 2.07809430E+00 2.50561783E+00 2.07541641E+00 2.07542288E+00 + 2.07541643E+00 2.50561783E+00 2.07541641E+00 2.07542288E+00 2.07541643E+00 + 2.09426046E+00 2.09443733E+00 2.09448751E+00 2.09454595E+00 2.09405980E+00 + 2.09457956E+00 2.09437890E+00 2.09461838E+00 2.09418803E+00 2.09426046E+00 + 2.09448751E+00 2.09443733E+00 2.09454595E+00 2.09405980E+00 2.09457956E+00 + 2.09437890E+00 2.09418803E+00 2.09461838E+00 2.14146127E+00 1.99989128E+00 + 2.14183275E+00 2.14179718E+00 2.14183276E+00 1.99955537E+00 2.14146127E+00 + 1.99989128E+00 2.14183275E+00 2.14179718E+00 2.14183276E+00 1.99955537E+00 + 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 + 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 + 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 + 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 +ZRed-Constraint2 R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +SymInf integers I N= 26 + 2 4 1 1 1 -1 + -1 1 1 1 -1 -1 + -1 -1 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +RotTr to input orientation R N= 12 + -3.64145104E-01 -9.31342227E-01 0.00000000E+00 9.31342227E-01 -3.64145104E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 -5.07530526E-17 + 2.15700473E-16 0.00000000E+00 +Number of contracted shells I 30 +Number of primitive shells I 90 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 -1 + 0 0 0 0 0 -1 + 0 -1 0 0 0 0 + -1 0 -1 0 0 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 6 + 7 8 9 10 11 11 + 12 12 13 14 15 16 + 16 17 17 18 19 20 +Primitive exponents R N= 90 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 + 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 +Contraction coefficients R N= 90 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Coordinates of each shell R N= 90 + 2.32641987E+00 1.39581870E+00 0.00000000E+00 2.32641987E+00 1.39581870E+00 + 0.00000000E+00 -5.17646260E-02 2.64885547E+00 0.00000000E+00 -5.17646260E-02 + 2.64885547E+00 0.00000000E+00 -2.32641987E+00 1.28987016E+00 0.00000000E+00 + -2.32641987E+00 1.28987016E+00 0.00000000E+00 -2.32641987E+00 -1.39581870E+00 + 0.00000000E+00 -2.32641987E+00 -1.39581870E+00 0.00000000E+00 5.17646260E-02 + -2.64885547E+00 0.00000000E+00 5.17646260E-02 -2.64885547E+00 0.00000000E+00 + 2.32641987E+00 -1.28987016E+00 0.00000000E+00 2.32641987E+00 -1.28987016E+00 + 0.00000000E+00 -9.67043617E-02 4.72451006E+00 0.00000000E+00 -4.12692626E+00 + 2.31950269E+00 0.00000000E+00 9.67043617E-02 -4.72451006E+00 0.00000000E+00 + 4.12692626E+00 -2.31950269E+00 0.00000000E+00 -4.69859120E+00 -2.93902624E+00 + 0.00000000E+00 -4.69859120E+00 -2.93902624E+00 0.00000000E+00 -7.08037474E+00 + -2.05549882E+00 0.00000000E+00 -7.08037474E+00 -2.05549882E+00 0.00000000E+00 + -4.38735712E+00 -4.99514071E+00 0.00000000E+00 -8.70325387E+00 -3.34295728E+00 + 0.00000000E+00 -7.52160044E+00 -3.19058434E-02 0.00000000E+00 4.69859120E+00 + 2.93902624E+00 0.00000000E+00 4.69859120E+00 2.93902624E+00 0.00000000E+00 + 7.08037474E+00 2.05549882E+00 0.00000000E+00 7.08037474E+00 2.05549882E+00 + 0.00000000E+00 4.38735712E+00 4.99514071E+00 0.00000000E+00 8.70325387E+00 + 3.34295728E+00 0.00000000E+00 7.52160044E+00 3.19058434E-02 0.00000000E+00 +Num ILSW I 100 +ILSW I N= 100 + 0 0 0 1 2 0 + 0 0 0 0 402 -1 + 5 0 0 0 2 0 + 0 0 0 0 1 0 + 1 0 0 0 0 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 -2000000000 1 0 0 0 + 0 0 4 52 0 0 + 0 0 5 0 0 0 + 0 0 0 20 0 1 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Num RLSW I 52 +RLSW R N= 52 + 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 +MxBond I 3 +NBond I N= 20 + 3 3 3 3 3 3 + 1 1 1 1 3 3 + 1 1 1 3 3 1 + 1 1 +IBond I N= 60 + 2 6 16 1 3 7 + 2 4 8 3 5 11 + 4 6 9 1 5 10 + 2 0 0 3 0 0 + 5 0 0 6 0 0 + 4 12 13 11 14 15 + 11 0 0 12 0 0 + 12 0 0 1 17 18 + 16 19 20 16 0 0 + 17 0 0 17 0 0 +RBond R N= 60 + 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 + 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 + 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 + 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 +Virial Ratio R 2.017190870976034E+00 +SCF Energy R -3.823082668897894E+02 +Total Energy R -3.823082668897894E+02 +RMS Force R 1.605381232150116E-05 +RMS Density R 2.198728652857280E-09 +Job Status I 1 +Nuclear derivative order I 1 +External E-field R N= 35 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +IOpCl I 0 +IROHF I 0 +Alpha Orbital Energies R N= 60 + -1.00202201E+01 -1.00201728E+01 -1.00081153E+01 -1.00081143E+01 -1.00067878E+01 + -1.00067834E+01 -1.00060515E+01 -1.00059137E+01 -9.99232812E+00 -9.99232804E+00 + -8.09502191E-01 -7.53977072E-01 -7.17959887E-01 -6.99782846E-01 -6.67503442E-01 + -5.88699130E-01 -5.58918351E-01 -5.31660664E-01 -5.10178367E-01 -4.57438460E-01 + -4.39358474E-01 -4.10613087E-01 -3.97948943E-01 -3.96066386E-01 -3.73965933E-01 + -3.51140026E-01 -3.47284479E-01 -3.24500667E-01 -3.11257756E-01 -2.92800929E-01 + -2.87451517E-01 -2.63543271E-01 -2.12439717E-01 -1.95052201E-01 -1.53072687E-01 + 3.73994700E-02 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I 60 +Opt point 1 Results for each geome R N= 10 + -3.82300236E+02 0.00000000E+00 -3.82307652E+02 0.00000000E+00 -3.82308228E+02 + 0.00000000E+00 -3.82308266E+02 0.00000000E+00 -3.82308267E+02 0.00000000E+00 +Opt point 1 Geometries R N= 300 + 2.28298301E+00 1.31791169E+00 0.00000000E+00 -4.44595551E-04 2.63583934E+00 + 0.00000000E+00 -2.28298301E+00 1.31806449E+00 0.00000000E+00 -2.28298301E+00 + -1.31791169E+00 0.00000000E+00 4.44595551E-04 -2.63583934E+00 0.00000000E+00 + 2.28298301E+00 -1.31806449E+00 0.00000000E+00 -2.76116383E-05 4.71388634E+00 + 0.00000000E+00 -4.08288059E+00 2.35673895E+00 0.00000000E+00 2.76116383E-05 + -4.71388634E+00 0.00000000E+00 4.08288059E+00 -2.35673895E+00 0.00000000E+00 + -4.80339992E+00 -2.77338564E+00 0.00000000E+00 -7.02997497E+00 -1.62426237E+00 + 0.00000000E+00 -4.60736602E+00 -4.83952309E+00 0.00000000E+00 -8.82759654E+00 + -2.66153612E+00 0.00000000E+00 -7.22600888E+00 4.41875100E-01 0.00000000E+00 + 4.80339992E+00 2.77338564E+00 0.00000000E+00 7.02997497E+00 1.62426237E+00 + 0.00000000E+00 4.60736602E+00 4.83952309E+00 0.00000000E+00 8.82759654E+00 + 2.66153612E+00 0.00000000E+00 7.22600888E+00 -4.41875100E-01 0.00000000E+00 + 2.32935100E+00 1.39125448E+00 0.00000000E+00 -4.01399103E-02 2.65725428E+00 + 0.00000000E+00 -2.32935100E+00 1.29751162E+00 0.00000000E+00 -2.32935100E+00 + -1.39125448E+00 0.00000000E+00 4.01399103E-02 -2.65725428E+00 0.00000000E+00 + 2.32935100E+00 -1.29751162E+00 0.00000000E+00 -7.91726660E-02 4.73150703E+00 + 0.00000000E+00 -4.11768074E+00 2.33707461E+00 0.00000000E+00 7.91726660E-02 + -4.73150703E+00 0.00000000E+00 4.11768074E+00 -2.33707461E+00 0.00000000E+00 + -4.72093341E+00 -2.96330692E+00 0.00000000E+00 -7.11077951E+00 -2.10344912E+00 + 0.00000000E+00 -4.36454707E+00 -5.01075812E+00 0.00000000E+00 -8.73465750E+00 + -3.39095504E+00 0.00000000E+00 -7.58389270E+00 -9.08734482E-02 0.00000000E+00 + 4.72093341E+00 2.96330692E+00 0.00000000E+00 7.11077951E+00 2.10344912E+00 + 0.00000000E+00 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1 Gradient at each geome R N= 300 + -4.53518341E-02 -2.42023077E-02 0.00000000E+00 1.19509055E-02 -1.62837759E-02 + 0.00000000E+00 4.87703462E-03 -1.93890884E-02 0.00000000E+00 4.53518341E-02 + 2.42023077E-02 0.00000000E+00 -1.19509055E-02 1.62837759E-02 0.00000000E+00 + -4.87703462E-03 1.93890884E-02 0.00000000E+00 -6.03676702E-04 1.21083204E-03 + 0.00000000E+00 -3.71980375E-03 3.13992650E-04 0.00000000E+00 6.03676702E-04 + -1.21083204E-03 0.00000000E+00 3.71980375E-03 -3.13992650E-04 0.00000000E+00 + -3.86854844E-02 -8.02562589E-03 0.00000000E+00 2.62840700E-02 -5.01210579E-03 + 0.00000000E+00 2.72669180E-03 1.26378965E-03 0.00000000E+00 -2.07423658E-03 + 1.41590510E-03 0.00000000E+00 -7.32034364E-04 2.77431112E-03 0.00000000E+00 + 3.86854844E-02 8.02562589E-03 0.00000000E+00 -2.62840700E-02 5.01210579E-03 + 0.00000000E+00 -2.72669180E-03 -1.26378965E-03 0.00000000E+00 2.07423658E-03 + -1.41590510E-03 0.00000000E+00 7.32034364E-04 -2.77431112E-03 0.00000000E+00 + -8.78733794E-03 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1 1 1 1 + 1 1 1 1 1 1 + 1 1 +Atom Modifiers I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Force Field I 0 +Atom Modified Types C N= 20 + + + + +Int Atom Modified Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Link Atoms I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom Modified MM Charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Link Distances R N= 80 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 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1.37954096E-05 + 0.00000000E+00 1.35557686E-05 2.07018779E-05 0.00000000E+00 -4.72961072E-05 + 1.41837428E-05 0.00000000E+00 2.98964623E-05 -1.37954096E-05 0.00000000E+00 + -1.35557686E-05 -2.07018779E-05 0.00000000E+00 3.63305596E-06 1.40850057E-06 + 0.00000000E+00 1.40946533E-05 -6.11127112E-06 0.00000000E+00 -3.63305596E-06 + -1.40850057E-06 0.00000000E+00 -1.40946533E-05 6.11127112E-06 0.00000000E+00 + 3.36234858E-05 -2.80685456E-05 0.00000000E+00 -3.47868730E-05 2.75626095E-06 + 0.00000000E+00 2.18569526E-06 -5.53023015E-06 0.00000000E+00 6.91058721E-06 + 1.00703220E-05 0.00000000E+00 4.87315326E-06 -1.27931025E-06 0.00000000E+00 + -3.36234858E-05 2.80685456E-05 0.00000000E+00 3.47868730E-05 -2.75626095E-06 + 0.00000000E+00 -2.18569527E-06 5.53023015E-06 0.00000000E+00 -6.91058721E-06 + -1.00703220E-05 0.00000000E+00 -4.87315325E-06 1.27931025E-06 0.00000000E+00 +Nonadiabatic coupling R N= 60 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 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0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Gaussian Version C N= 2 +ES64L-G16RevA.03 diff --git a/FChk/Gaussian16/dvb_gopt_qchem.in b/FChk/Gaussian16/dvb_gopt_qchem.in new file mode 100644 index 0000000..13e7ff1 --- /dev/null +++ b/FChk/Gaussian16/dvb_gopt_qchem.in @@ -0,0 +1,27 @@ +%chk=dvb_gopt_qchem.chk +#p b3lyp/sto-3g opt + +dvb + +0 1 +C 0.27867948 -1.36683162 0.00000000 +C 1.32303041 -0.44173575 0.00000000 +C 1.04434506 0.92484978 0.00000000 +C -0.27867948 1.36683162 0.00000000 +C -1.32303041 0.44173575 0.00000000 +C -1.04434506 -0.92484978 0.00000000 +H 2.36595443 -0.79037726 0.00000000 +H 1.86746094 1.65407997 0.00000000 +H -2.36595443 0.79037726 0.00000000 +H -1.86746094 -1.65407997 0.00000000 +C -0.58659169 2.87589931 0.00000000 +C 0.36350188 3.80076420 0.00000000 +H -1.65647768 3.12394312 0.00000000 +H 0.14429560 4.87693235 0.00000000 +H 1.43338788 3.55272039 0.00000000 +C 0.58659169 -2.87589931 0.00000000 +C -0.36350188 -3.80076420 0.00000000 +H 1.65647768 -3.12394312 0.00000000 +H -0.14429560 -4.87693235 0.00000000 +H -1.43338788 -3.55272039 0.00000000 + diff --git a/FChk/Gaussian16/dvb_gopt_qchem.out b/FChk/Gaussian16/dvb_gopt_qchem.out new file mode 100644 index 0000000..a2849a4 --- /dev/null +++ b/FChk/Gaussian16/dvb_gopt_qchem.out @@ -0,0 +1,3325 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe "/tmp/Gau-2172694.inp" -scrdir="/tmp/" + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe PID= 2172766. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 29-Jun-2025 + ****************************************** + %chk=dvb_gopt_qchem.chk + ------------------- + #p b3lyp/sto-3g opt + ------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sun Jun 29 23:44:04 2025, MaxMem= 0 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l101.exe) + --- + dvb + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.27868 -1.36683 0. + C 1.32303 -0.44174 0. + C 1.04435 0.92485 0. + C -0.27868 1.36683 0. + C -1.32303 0.44174 0. + C -1.04435 -0.92485 0. + H 2.36595 -0.79038 0. + H 1.86746 1.65408 0. + H -2.36595 0.79038 0. + H -1.86746 -1.65408 0. + C -0.58659 2.8759 0. + C 0.3635 3.80076 0. + H -1.65648 3.12394 0. + H 0.1443 4.87693 0. + H 1.43339 3.55272 0. + C 0.58659 -2.8759 0. + C -0.3635 -3.80076 0. + H 1.65648 -3.12394 0. + H -0.1443 -4.87693 0. + H -1.43339 -3.55272 0. + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 1 1 12 12 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sun Jun 29 23:44:05 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3949 estimate D2E/DX2 ! + ! R3 R(1,16) 1.5402 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! + ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! + ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! + ! R9 R(4,11) 1.5402 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3947 estimate D2E/DX2 ! + ! R11 R(5,9) 1.0997 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0997 estimate D2E/DX2 ! + ! R13 R(11,12) 1.3259 estimate D2E/DX2 ! + ! R14 R(11,13) 1.0983 estimate D2E/DX2 ! + ! R15 R(12,14) 1.0983 estimate D2E/DX2 ! + ! R16 R(12,15) 1.0983 estimate D2E/DX2 ! + ! R17 R(16,17) 1.3259 estimate D2E/DX2 ! + ! R18 R(16,18) 1.0983 estimate D2E/DX2 ! + ! R19 R(17,19) 1.0983 estimate D2E/DX2 ! + ! R20 R(17,20) 1.0983 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9923 estimate D2E/DX2 ! + ! A2 A(2,1,16) 120.0024 estimate D2E/DX2 ! + ! A3 A(6,1,16) 120.0053 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! + ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! + ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.9991 estimate D2E/DX2 ! + ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! + ! A9 A(4,3,8) 119.9881 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.9923 estimate D2E/DX2 ! + ! A11 A(3,4,11) 120.0053 estimate D2E/DX2 ! + ! A12 A(5,4,11) 120.0024 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.0086 estimate D2E/DX2 ! + ! A14 A(4,5,9) 119.9808 estimate D2E/DX2 ! + ! A15 A(6,5,9) 120.0106 estimate D2E/DX2 ! + ! A16 A(1,6,5) 119.9991 estimate D2E/DX2 ! + ! A17 A(1,6,10) 119.9881 estimate D2E/DX2 ! + ! A18 A(5,6,10) 120.0128 estimate D2E/DX2 ! + ! A19 A(4,11,12) 122.6967 estimate D2E/DX2 ! + ! A20 A(4,11,13) 114.5853 estimate D2E/DX2 ! + ! A21 A(12,11,13) 122.718 estimate D2E/DX2 ! + ! A22 A(11,12,14) 122.7159 estimate D2E/DX2 ! + ! A23 A(11,12,15) 122.718 estimate D2E/DX2 ! + ! A24 A(14,12,15) 114.5661 estimate D2E/DX2 ! + ! A25 A(1,16,17) 122.6967 estimate D2E/DX2 ! + ! A26 A(1,16,18) 114.5853 estimate D2E/DX2 ! + ! A27 A(17,16,18) 122.718 estimate D2E/DX2 ! + ! A28 A(16,17,19) 122.7159 estimate D2E/DX2 ! + ! A29 A(16,17,20) 122.718 estimate D2E/DX2 ! + ! A30 A(19,17,20) 114.5661 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! + ! D2 D(6,1,2,7) 180.0 estimate D2E/DX2 ! + ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! + ! D4 D(16,1,2,7) 0.0 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! + ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! + ! D8 D(16,1,6,10) 0.0 estimate D2E/DX2 ! + ! D9 D(2,1,16,17) 180.0 estimate D2E/DX2 ! + ! D10 D(2,1,16,18) 0.0 estimate D2E/DX2 ! + ! D11 D(6,1,16,17) 0.0 estimate D2E/DX2 ! + ! D12 D(6,1,16,18) 180.0 estimate D2E/DX2 ! + ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! + ! D15 D(7,2,3,4) 180.0 estimate D2E/DX2 ! + ! D16 D(7,2,3,8) 0.0 estimate D2E/DX2 ! + ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D18 D(2,3,4,11) 180.0 estimate D2E/DX2 ! + ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! + ! D20 D(8,3,4,11) 0.0 estimate D2E/DX2 ! + ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! + ! D22 D(3,4,5,9) 180.0 estimate D2E/DX2 ! + ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! + ! D24 D(11,4,5,9) 0.0 estimate D2E/DX2 ! + ! D25 D(3,4,11,12) 0.0 estimate D2E/DX2 ! + ! D26 D(3,4,11,13) 180.0 estimate D2E/DX2 ! + ! D27 D(5,4,11,12) 180.0 estimate D2E/DX2 ! + ! D28 D(5,4,11,13) 0.0 estimate D2E/DX2 ! + ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! + ! D30 D(4,5,6,10) 180.0 estimate D2E/DX2 ! + ! D31 D(9,5,6,1) 180.0 estimate D2E/DX2 ! + ! D32 D(9,5,6,10) 0.0 estimate D2E/DX2 ! + ! D33 D(4,11,12,14) 180.0 estimate D2E/DX2 ! + ! D34 D(4,11,12,15) 0.0 estimate D2E/DX2 ! + ! D35 D(13,11,12,14) 0.0 estimate D2E/DX2 ! + ! D36 D(13,11,12,15) 180.0 estimate D2E/DX2 ! + ! D37 D(1,16,17,19) 180.0 estimate D2E/DX2 ! + ! D38 D(1,16,17,20) 0.0 estimate D2E/DX2 ! + ! D39 D(18,16,17,19) 0.0 estimate D2E/DX2 ! + ! D40 D(18,16,17,20) 180.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 120. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:05 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.278679 -1.366832 0.000000 + 2 6 0 1.323030 -0.441736 0.000000 + 3 6 0 1.044345 0.924850 0.000000 + 4 6 0 -0.278679 1.366832 0.000000 + 5 6 0 -1.323030 0.441736 0.000000 + 6 6 0 -1.044345 -0.924850 0.000000 + 7 1 0 2.365954 -0.790377 0.000000 + 8 1 0 1.867461 1.654080 0.000000 + 9 1 0 -2.365954 0.790377 0.000000 + 10 1 0 -1.867461 -1.654080 0.000000 + 11 6 0 -0.586592 2.875899 0.000000 + 12 6 0 0.363502 3.800764 0.000000 + 13 1 0 -1.656478 3.123943 0.000000 + 14 1 0 0.144296 4.876932 0.000000 + 15 1 0 1.433388 3.552720 0.000000 + 16 6 0 0.586592 -2.875899 0.000000 + 17 6 0 -0.363502 -3.800764 0.000000 + 18 1 0 1.656478 -3.123943 0.000000 + 19 1 0 -0.144296 -4.876932 0.000000 + 20 1 0 -1.433388 -3.552720 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395160 0.000000 + 3 C 2.416205 1.394712 0.000000 + 4 C 2.789904 2.415862 1.394899 0.000000 + 5 C 2.415862 2.789652 2.416168 1.395160 0.000000 + 6 C 1.394899 2.416168 2.789985 2.416205 1.394712 + 7 H 2.165414 1.099655 2.165330 3.412864 3.889307 + 8 H 3.413229 2.165375 1.099680 2.165278 3.413065 + 9 H 3.412864 3.889307 3.412950 2.165414 1.099655 + 10 H 2.165278 3.413065 3.889665 3.413229 2.165375 + 11 C 4.330065 3.827971 2.542941 1.540161 2.543127 + 12 C 5.168292 4.349655 2.955407 2.517226 3.758652 + 13 H 4.889979 4.646669 3.482880 2.232883 2.702855 + 14 H 6.245210 5.447719 4.053276 3.535494 4.671618 + 15 H 5.053251 3.995980 2.656512 2.776560 4.156449 + 16 C 1.540161 2.543127 3.828215 4.330065 3.827971 + 17 C 2.517226 3.758652 4.930868 5.168292 4.349655 + 18 H 2.232883 2.702855 4.094805 4.889979 4.646669 + 19 H 3.535494 4.671618 5.922292 6.245210 5.447719 + 20 H 2.776560 4.156449 5.117401 5.053251 3.995980 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412950 0.000000 + 8 H 3.889665 2.494768 0.000000 + 9 H 2.165330 4.988962 4.320624 0.000000 + 10 H 1.099680 4.320624 4.989345 2.494768 0.000000 + 11 C 3.828215 4.707347 2.741390 2.741447 4.707583 + 12 C 4.930868 5.008832 2.621096 4.063540 5.893430 + 13 H 4.094805 5.612652 3.818199 2.439034 4.782679 + 14 H 5.922292 6.087213 3.654597 4.795966 6.833834 + 15 H 5.117401 4.442092 1.947628 4.697397 6.164931 + 16 C 2.542941 2.741447 4.707583 4.707347 2.741390 + 17 C 2.955407 4.063540 5.893430 5.008832 2.621096 + 18 H 3.482880 2.439034 4.782679 5.612652 3.818199 + 19 H 4.053276 4.795966 6.833834 6.087213 3.654597 + 20 H 2.656512 4.697397 6.164931 4.442092 1.947628 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.325916 0.000000 + 13 H 1.098263 2.130353 0.000000 + 14 H 2.130336 1.098266 2.513117 0.000000 + 15 H 2.130353 1.098263 3.119474 1.848052 0.000000 + 16 C 5.870225 6.680390 6.405425 7.765438 6.484151 + 17 C 6.680390 7.636214 7.044385 8.692541 7.569845 + 18 H 6.405425 7.044385 7.071899 8.142524 6.680390 + 19 H 7.765438 8.692541 8.142524 9.758133 8.576021 + 20 H 6.484151 7.569845 6.680390 8.576021 7.661964 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.325916 0.000000 + 18 H 1.098263 2.130353 0.000000 + 19 H 2.130336 1.098266 2.513117 0.000000 + 20 H 2.130353 1.098263 3.119474 1.848052 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.208103 0.697409 0.000000 + 2 6 0 -0.000235 1.394826 0.000000 + 3 6 0 -1.208103 0.697490 0.000000 + 4 6 0 -1.208103 -0.697409 0.000000 + 5 6 0 0.000235 -1.394826 0.000000 + 6 6 0 1.208103 -0.697490 0.000000 + 7 1 0 -0.000015 2.494481 0.000000 + 8 1 0 -2.160567 1.247133 0.000000 + 9 1 0 0.000015 -2.494481 0.000000 + 10 1 0 2.160567 -1.247133 0.000000 + 11 6 0 -2.541850 -1.467612 0.000000 + 12 6 0 -3.720103 -0.859523 0.000000 + 13 1 0 -2.438113 -2.560965 0.000000 + 14 1 0 -4.671363 -1.408424 0.000000 + 15 1 0 -3.823839 0.233830 0.000000 + 16 6 0 2.541850 1.467612 0.000000 + 17 6 0 3.720103 0.859523 0.000000 + 18 1 0 2.438113 2.560965 0.000000 + 19 1 0 4.671363 1.408424 0.000000 + 20 1 0 3.823839 -0.233830 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6160103 0.7067289 0.6128927 + Leave Link 202 at Sun Jun 29 23:44:05 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 450.0061382977 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:05 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.71D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:05 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:05 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -382.197518224221 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:44:06 2025, MaxMem= 104857600 cpu: 0.6 elap: 0.6 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.243783895432 + DIIS: error= 2.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.243783895432 IErMin= 1 ErrMin= 2.08D-02 + ErrMax= 2.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 4.09D-02 + IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + GapD= 0.209 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.03D-03 MaxDP=9.78D-02 OVMax= 3.82D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -382.274092133267 Delta-E= -0.030308237835 Rises=F Damp=T + DIIS: error= 5.38D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.274092133267 IErMin= 2 ErrMin= 5.38D-03 + ErrMax= 5.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 4.09D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.38D-02 + Coeff-Com: -0.200D+00 0.120D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.189D+00 0.119D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.12D-03 MaxDP=3.91D-02 DE=-3.03D-02 OVMax= 5.02D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.295675864404 Delta-E= -0.021583731137 Rises=F Damp=F + DIIS: error= 9.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.295675864404 IErMin= 2 ErrMin= 5.38D-03 + ErrMax= 9.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-03 BMatP= 3.17D-03 + IDIUse=3 WtCom= 9.34D-02 WtEn= 9.07D-01 + Coeff-Com: -0.166D+00 0.725D+00 0.441D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.155D-01 0.677D-01 0.948D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=3.19D-03 MaxDP=7.83D-02 DE=-2.16D-02 OVMax= 5.99D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.287478772699 Delta-E= 0.008197091705 Rises=F Damp=F + DIIS: error= 1.61D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -382.295675864404 IErMin= 2 ErrMin= 5.38D-03 + ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 3.17D-03 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.695D+00 0.305D+00 + Coeff: 0.000D+00 0.000D+00 0.695D+00 0.305D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.60D-03 MaxDP=3.94D-02 DE= 8.20D-03 OVMax= 2.91D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.299751505728 Delta-E= -0.012272733029 Rises=F Damp=F + DIIS: error= 3.13D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.299751505728 IErMin= 5 ErrMin= 3.13D-03 + ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 3.17D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 + Coeff-Com: 0.848D-02-0.184D-01 0.321D+00 0.777D-01 0.611D+00 + Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.000D+00 0.892D+00 + Coeff: 0.821D-02-0.178D-01 0.314D+00 0.753D-01 0.620D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.09D-04 MaxDP=9.76D-03 DE=-1.23D-02 OVMax= 7.24D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.300252662459 Delta-E= -0.000501156732 Rises=F Damp=F + DIIS: error= 9.66D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300252662459 IErMin= 6 ErrMin= 9.66D-05 + ErrMax= 9.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 3.98D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.625D-03-0.166D-02 0.367D-01 0.556D-02 0.111D+00 0.848D+00 + Coeff: 0.625D-03-0.166D-02 0.367D-01 0.556D-02 0.111D+00 0.848D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=2.58D-04 DE=-5.01D-04 OVMax= 1.43D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.300253120733 Delta-E= -0.000000458274 Rises=F Damp=F + DIIS: error= 7.31D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.300253120733 IErMin= 7 ErrMin= 7.31D-06 + ErrMax= 7.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 3.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-03 0.320D-03-0.236D-02-0.185D-02 0.126D-01 0.369D+00 + Coeff-Com: 0.623D+00 + Coeff: -0.201D-03 0.320D-03-0.236D-02-0.185D-02 0.126D-01 0.369D+00 + Coeff: 0.623D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.64D-05 DE=-4.58D-07 OVMax= 1.71D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.300235646379 Delta-E= 0.000017474354 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300235646379 IErMin= 1 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 4.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.64D-05 DE= 1.75D-05 OVMax= 3.34D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.300235646453 Delta-E= -0.000000000074 Rises=F Damp=F + DIIS: error= 3.88D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300235646453 IErMin= 2 ErrMin= 3.88D-07 + ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-12 BMatP= 4.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D+00 0.750D+00 + Coeff: 0.250D+00 0.750D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=1.49D-06 DE=-7.40D-11 OVMax= 1.07D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.300235646462 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.34D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300235646462 IErMin= 3 ErrMin= 2.34D-07 + ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 8.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.616D-03 0.353D+00 0.648D+00 + Coeff: -0.616D-03 0.353D+00 0.648D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.05D-08 MaxDP=6.99D-07 DE=-8.75D-12 OVMax= 5.83D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.300235646466 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 4.64D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300235646466 IErMin= 4 ErrMin= 4.64D-08 + ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 2.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.883D-02 0.148D+00 0.322D+00 0.539D+00 + Coeff: -0.883D-02 0.148D+00 0.322D+00 0.539D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=9.17D-09 MaxDP=1.37D-07 DE=-4.43D-12 OVMax= 4.60D-08 + + SCF Done: E(RB3LYP) = -382.300235646 A.U. after 11 cycles + NFock= 11 Conv=0.92D-08 -V/T= 2.0167 + KE= 3.760297852661D+02 PE=-1.784698708739D+03 EE= 5.763625495284D+02 + Leave Link 502 at Sun Jun 29 23:44:09 2025, MaxMem= 104857600 cpu: 2.7 elap: 2.8 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01795 -10.01788 -10.00754 -10.00754 -10.00665 + Alpha occ. eigenvalues -- -10.00662 -10.00559 -10.00548 -9.99193 -9.99193 + Alpha occ. eigenvalues -- -0.81796 -0.75504 -0.72068 -0.70413 -0.67021 + Alpha occ. eigenvalues -- -0.58511 -0.56058 -0.53191 -0.51212 -0.46191 + Alpha occ. eigenvalues -- -0.43852 -0.41040 -0.39958 -0.39711 -0.37550 + Alpha occ. eigenvalues -- -0.35777 -0.34896 -0.33016 -0.30527 -0.29544 + Alpha occ. eigenvalues -- -0.28089 -0.26315 -0.21604 -0.19752 -0.16006 + Alpha virt. eigenvalues -- 0.04958 0.09073 0.11645 0.18147 0.28032 + Alpha virt. eigenvalues -- 0.31923 0.32955 0.36540 0.37027 0.41287 + Alpha virt. eigenvalues -- 0.41597 0.42156 0.44573 0.46877 0.49587 + Alpha virt. eigenvalues -- 0.53877 0.57055 0.58675 0.61013 0.62652 + Alpha virt. eigenvalues -- 0.64574 0.69281 0.74302 0.80623 0.81603 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.780389 0.500524 -0.029604 -0.012317 -0.029430 0.500965 + 2 C 0.500524 4.806228 0.508294 -0.029430 -0.011748 -0.031087 + 3 C -0.029604 0.508294 4.806998 0.500965 -0.031087 -0.011871 + 4 C -0.012317 -0.029430 0.500965 4.780389 0.500524 -0.029604 + 5 C -0.029430 -0.011748 -0.031087 0.500524 4.806228 0.508294 + 6 C 0.500965 -0.031087 -0.011871 -0.029604 0.508294 4.806998 + 7 H -0.025567 0.388651 -0.025124 0.001439 0.000038 0.001436 + 8 H 0.001432 -0.024991 0.388914 -0.025106 0.001426 0.000038 + 9 H 0.001439 0.000038 0.001436 -0.025567 0.388651 -0.025124 + 10 H -0.025106 0.001426 0.000038 0.001432 -0.024991 0.388914 + 11 C 0.000021 0.000837 -0.025479 0.394478 -0.027176 0.000856 + 12 C -0.000000 0.000033 -0.006226 -0.025466 0.000653 -0.000008 + 13 H -0.000001 -0.000017 0.001008 -0.024484 -0.003009 0.000007 + 14 H 0.000000 0.000000 0.000046 0.001373 -0.000015 0.000000 + 15 H -0.000001 -0.000016 -0.001933 -0.004547 0.000028 -0.000001 + 16 C 0.394478 -0.027176 0.000856 0.000021 0.000837 -0.025479 + 17 C -0.025466 0.000653 -0.000008 -0.000000 0.000033 -0.006226 + 18 H -0.024484 -0.003009 0.000007 -0.000001 -0.000017 0.001008 + 19 H 0.001373 -0.000015 0.000000 0.000000 0.000000 0.000046 + 20 H -0.004547 0.000028 -0.000001 -0.000001 -0.000016 -0.001933 + 7 8 9 10 11 12 + 1 C -0.025567 0.001432 0.001439 -0.025106 0.000021 -0.000000 + 2 C 0.388651 -0.024991 0.000038 0.001426 0.000837 0.000033 + 3 C -0.025124 0.388914 0.001436 0.000038 -0.025479 -0.006226 + 4 C 0.001439 -0.025106 -0.025567 0.001432 0.394478 -0.025466 + 5 C 0.000038 0.001426 0.388651 -0.024991 -0.027176 0.000653 + 6 C 0.001436 0.000038 -0.025124 0.388914 0.000856 -0.000008 + 7 H 0.587060 -0.003771 0.000002 -0.000035 -0.000016 0.000001 + 8 H -0.003771 0.587091 -0.000035 0.000002 -0.003921 -0.001930 + 9 H 0.000002 -0.000035 0.587060 -0.003771 -0.003911 0.000035 + 10 H -0.000035 0.000002 -0.003771 0.587091 -0.000015 0.000000 + 11 C -0.000016 -0.003921 -0.003911 -0.000015 4.802202 0.598464 + 12 C 0.000001 -0.001930 0.000035 0.000000 0.598464 4.843714 + 13 H 0.000000 0.000037 0.001003 -0.000001 0.386413 -0.025664 + 14 H -0.000000 -0.000025 -0.000002 -0.000000 -0.023489 0.386633 + 15 H 0.000005 0.001126 0.000001 0.000000 -0.023984 0.386142 + 16 C -0.003911 -0.000015 -0.000016 -0.003921 0.000000 0.000000 + 17 C 0.000035 0.000000 0.000001 -0.001930 0.000000 -0.000000 + 18 H 0.001003 -0.000001 0.000000 0.000037 -0.000000 0.000000 + 19 H -0.000002 -0.000000 -0.000000 -0.000025 -0.000000 0.000000 + 20 H 0.000001 0.000000 0.000005 0.001126 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 -0.000001 0.394478 -0.025466 -0.024484 + 2 C -0.000017 0.000000 -0.000016 -0.027176 0.000653 -0.003009 + 3 C 0.001008 0.000046 -0.001933 0.000856 -0.000008 0.000007 + 4 C -0.024484 0.001373 -0.004547 0.000021 -0.000000 -0.000001 + 5 C -0.003009 -0.000015 0.000028 0.000837 0.000033 -0.000017 + 6 C 0.000007 0.000000 -0.000001 -0.025479 -0.006226 0.001008 + 7 H 0.000000 -0.000000 0.000005 -0.003911 0.000035 0.001003 + 8 H 0.000037 -0.000025 0.001126 -0.000015 0.000000 -0.000001 + 9 H 0.001003 -0.000002 0.000001 -0.000016 0.000001 0.000000 + 10 H -0.000001 -0.000000 0.000000 -0.003921 -0.001930 0.000037 + 11 C 0.386413 -0.023489 -0.023984 0.000000 0.000000 -0.000000 + 12 C -0.025664 0.386633 0.386142 0.000000 -0.000000 0.000000 + 13 H 0.588306 -0.004408 0.002000 -0.000000 0.000000 0.000000 + 14 H -0.004408 0.585953 -0.024426 -0.000000 0.000000 -0.000000 + 15 H 0.002000 -0.024426 0.589053 0.000000 0.000000 0.000000 + 16 C -0.000000 -0.000000 0.000000 4.802202 0.598464 0.386413 + 17 C 0.000000 0.000000 0.000000 0.598464 4.843714 -0.025664 + 18 H 0.000000 -0.000000 0.000000 0.386413 -0.025664 0.588306 + 19 H -0.000000 -0.000000 0.000000 -0.023489 0.386633 -0.004408 + 20 H 0.000000 0.000000 -0.000000 -0.023984 0.386142 0.002000 + 19 20 + 1 C 0.001373 -0.004547 + 2 C -0.000015 0.000028 + 3 C 0.000000 -0.000001 + 4 C 0.000000 -0.000001 + 5 C 0.000000 -0.000016 + 6 C 0.000046 -0.001933 + 7 H -0.000002 0.000001 + 8 H -0.000000 0.000000 + 9 H -0.000000 0.000005 + 10 H -0.000025 0.001126 + 11 C -0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H -0.000000 0.000000 + 14 H -0.000000 0.000000 + 15 H 0.000000 -0.000000 + 16 C -0.023489 -0.023984 + 17 C 0.386633 0.386142 + 18 H -0.004408 0.002000 + 19 H 0.585953 -0.024426 + 20 H -0.024426 0.589053 + Mulliken charges: + 1 + 1 C -0.004097 + 2 C -0.079223 + 3 C -0.077230 + 4 C -0.004097 + 5 C -0.079223 + 6 C -0.077230 + 7 H 0.078754 + 8 H 0.079730 + 9 H 0.078754 + 10 H 0.079730 + 11 C -0.075280 + 12 C -0.156380 + 13 H 0.078811 + 14 H 0.078363 + 15 H 0.076553 + 16 C -0.075280 + 17 C -0.156380 + 18 H 0.078811 + 19 H 0.078363 + 20 H 0.076553 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004097 + 2 C -0.000469 + 3 C 0.002500 + 4 C -0.004097 + 5 C -0.000469 + 6 C 0.002500 + 11 C 0.003531 + 12 C -0.001465 + 16 C 0.003531 + 17 C -0.001465 + Electronic spatial extent (au): = 1815.7757 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.8150 YY= -50.2926 ZZ= -58.5742 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4123 YY= 2.9347 ZZ= -5.3470 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1664.3048 YYYY= -475.3461 ZZZZ= -47.5456 XXXY= -220.2416 + XXXZ= 0.0000 YYYX= -221.7718 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -358.9675 XXZZ= -328.1119 YYZZ= -100.7348 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -85.5625 + N-N= 4.500061382977D+02 E-N=-1.784698707706D+03 KE= 3.760297852661D+02 + Symmetry AG KE= 1.814872936475D+02 + Symmetry BG KE= 7.819651325866D+00 + Symmetry AU KE= 4.680625486732D+00 + Symmetry BU KE= 1.820422148060D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:44:09 2025, MaxMem= 104857600 cpu: 0.1 elap: 0.2 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:10 2025, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:10 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:11 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole = 1.77635684D-15 4.27435864D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008585255 -0.050683665 -0.000000000 + 2 6 0.019231448 0.006175509 -0.000000000 + 3 6 0.019935357 -0.001517808 -0.000000000 + 4 6 -0.008585255 0.050683665 -0.000000000 + 5 6 -0.019231448 -0.006175509 -0.000000000 + 6 6 -0.019935357 0.001517808 -0.000000000 + 7 1 -0.001339721 -0.000188912 -0.000000000 + 8 1 -0.001476456 -0.003428646 -0.000000000 + 9 1 0.001339721 0.000188912 -0.000000000 + 10 1 0.001476456 0.003428646 -0.000000000 + 11 6 -0.004645629 -0.039235131 -0.000000000 + 12 6 0.013082113 0.023341633 -0.000000000 + 13 1 -0.000334703 0.002986635 -0.000000000 + 14 1 -0.002000183 -0.001518721 -0.000000000 + 15 1 -0.002863311 0.000184742 -0.000000000 + 16 6 0.004645629 0.039235131 -0.000000000 + 17 6 -0.013082113 -0.023341633 -0.000000000 + 18 1 0.000334703 -0.002986635 -0.000000000 + 19 1 0.002000183 0.001518721 -0.000000000 + 20 1 0.002863311 -0.000184742 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050683665 RMS 0.013864267 + Leave Link 716 at Sun Jun 29 23:44:11 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.025383622 RMS 0.008118599 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .81186D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00235 0.00235 0.01514 0.01617 0.01762 + Eigenvalues --- 0.01762 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 + Eigenvalues --- 0.22982 0.24000 0.25000 0.25000 0.28505 + Eigenvalues --- 0.28505 0.33718 0.33718 0.33720 0.33720 + Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.33875 0.42142 0.42486 0.46432 0.46472 + Eigenvalues --- 0.46477 0.46508 0.60481 0.60481 + RFO step: Lambda=-1.60768409D-02 EMin= 2.34697426D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.09183444 RMS(Int)= 0.00220207 + Iteration 2 RMS(Cart)= 0.00314213 RMS(Int)= 0.00000209 + Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.75D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 3.27D-10 for atom 19. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63647 0.02403 0.00000 0.05002 0.05002 2.68649 + R2 2.63598 0.02538 0.00000 0.05279 0.05279 2.68877 + R3 2.91048 -0.01460 0.00000 -0.04849 -0.04849 2.86199 + R4 2.63562 0.01298 0.00000 0.02697 0.02697 2.66259 + R5 2.07805 -0.00121 0.00000 -0.00343 -0.00343 2.07462 + R6 2.63598 0.02538 0.00000 0.05279 0.05279 2.68877 + R7 2.07809 -0.00338 0.00000 -0.00956 -0.00956 2.06853 + R8 2.63647 0.02403 0.00000 0.05002 0.05002 2.68649 + R9 2.91048 -0.01460 0.00000 -0.04849 -0.04849 2.86199 + R10 2.63562 0.01298 0.00000 0.02697 0.02697 2.66259 + R11 2.07805 -0.00121 0.00000 -0.00343 -0.00343 2.07462 + R12 2.07809 -0.00338 0.00000 -0.00956 -0.00956 2.06853 + R13 2.50562 0.02124 0.00000 0.03421 0.03421 2.53983 + R14 2.07542 0.00100 0.00000 0.00282 0.00282 2.07824 + R15 2.07542 -0.00109 0.00000 -0.00307 -0.00307 2.07235 + R16 2.07542 -0.00283 0.00000 -0.00798 -0.00798 2.06744 + R17 2.50562 0.02124 0.00000 0.03421 0.03421 2.53983 + R18 2.07542 0.00100 0.00000 0.00282 0.00282 2.07824 + R19 2.07542 -0.00109 0.00000 -0.00307 -0.00307 2.07235 + R20 2.07542 -0.00283 0.00000 -0.00798 -0.00798 2.06744 + A1 2.09426 -0.00839 0.00000 -0.03276 -0.03276 2.06150 + A2 2.09444 -0.00683 0.00000 -0.02506 -0.02506 2.06938 + A3 2.09449 0.01522 0.00000 0.05782 0.05782 2.15231 + A4 2.09455 0.00513 0.00000 0.02036 0.02036 2.11491 + A5 2.09406 -0.00319 0.00000 -0.01374 -0.01374 2.08032 + A6 2.09458 -0.00194 0.00000 -0.00662 -0.00662 2.08796 + A7 2.09438 0.00325 0.00000 0.01240 0.01240 2.10678 + A8 2.09462 -0.00328 0.00000 -0.01556 -0.01556 2.07905 + A9 2.09419 0.00002 0.00000 0.00317 0.00317 2.09736 + A10 2.09426 -0.00839 0.00000 -0.03276 -0.03276 2.06150 + A11 2.09449 0.01522 0.00000 0.05782 0.05782 2.15231 + A12 2.09444 -0.00683 0.00000 -0.02506 -0.02506 2.06938 + A13 2.09455 0.00513 0.00000 0.02036 0.02036 2.11491 + A14 2.09406 -0.00319 0.00000 -0.01374 -0.01374 2.08032 + A15 2.09458 -0.00194 0.00000 -0.00662 -0.00662 2.08796 + A16 2.09438 0.00325 0.00000 0.01240 0.01240 2.10678 + A17 2.09419 0.00002 0.00000 0.00317 0.00317 2.09736 + A18 2.09462 -0.00328 0.00000 -0.01556 -0.01556 2.07905 + A19 2.14146 0.01729 0.00000 0.07325 0.07325 2.21471 + A20 1.99989 -0.00571 0.00000 -0.01992 -0.01992 1.97997 + A21 2.14183 -0.01159 0.00000 -0.05332 -0.05332 2.08851 + A22 2.14180 -0.00281 0.00000 -0.01595 -0.01595 2.12585 + A23 2.14183 0.00092 0.00000 0.00523 0.00523 2.14706 + A24 1.99956 0.00189 0.00000 0.01073 0.01073 2.01028 + A25 2.14146 0.01729 0.00000 0.07325 0.07325 2.21471 + A26 1.99989 -0.00571 0.00000 -0.01992 -0.01992 1.97997 + A27 2.14183 -0.01159 0.00000 -0.05332 -0.05332 2.08851 + A28 2.14180 -0.00281 0.00000 -0.01595 -0.01595 2.12585 + A29 2.14183 0.00092 0.00000 0.00523 0.00523 2.14706 + A30 1.99956 0.00189 0.00000 0.01073 0.01073 2.01028 + D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.025384 0.000450 NO + RMS Force 0.008119 0.000300 NO + Maximum Displacement 0.374535 0.001800 NO + RMS Displacement 0.092666 0.001200 NO + Predicted change in Energy=-8.437469D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:11 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.232551 -1.416806 0.000000 + 2 6 0 1.315862 -0.496225 0.000000 + 3 6 0 1.091029 0.894703 0.000000 + 4 6 0 -0.232551 1.416806 0.000000 + 5 6 0 -1.315862 0.496225 0.000000 + 6 6 0 -1.091029 -0.894703 0.000000 + 7 1 0 2.344520 -0.879787 0.000000 + 8 1 0 1.950024 1.573170 0.000000 + 9 1 0 -2.344520 0.879787 0.000000 + 10 1 0 -1.950024 -1.573170 0.000000 + 11 6 0 -0.542019 2.899354 0.000000 + 12 6 0 0.345316 3.908820 0.000000 + 13 1 0 -1.619106 3.121491 0.000000 + 14 1 0 0.026849 4.958203 0.000000 + 15 1 0 1.427902 3.750916 0.000000 + 16 6 0 0.542019 -2.899354 0.000000 + 17 6 0 -0.345316 -3.908820 0.000000 + 18 1 0 1.619106 -3.121491 0.000000 + 19 1 0 -0.026849 -4.958203 0.000000 + 20 1 0 -1.427902 -3.750916 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.421631 0.000000 + 3 C 2.465778 1.408982 0.000000 + 4 C 2.871529 2.461153 1.422834 0.000000 + 5 C 2.461153 2.812638 2.439654 1.421631 0.000000 + 6 C 1.422834 2.439654 2.821941 2.465778 1.408982 + 7 H 2.179174 1.097842 2.172569 3.451903 3.910474 + 8 H 3.448141 2.164384 1.094619 2.188169 3.438870 + 9 H 3.451903 3.910474 3.435581 2.179174 1.097842 + 10 H 2.188169 3.438870 3.916427 3.448141 2.164384 + 11 C 4.385111 3.870617 2.585627 1.514503 2.524652 + 12 C 5.326820 4.510696 3.104994 2.558137 3.795435 + 13 H 4.901508 4.658530 3.507622 2.197381 2.642722 + 14 H 6.378327 5.604671 4.200536 3.550884 4.659627 + 15 H 5.304170 4.248618 2.876010 2.864467 4.256907 + 16 C 1.514503 2.524652 3.833573 4.385111 3.870617 + 17 C 2.558137 3.795435 5.013674 5.326820 4.510696 + 18 H 2.197381 2.642722 4.050763 4.901508 4.658530 + 19 H 3.550884 4.659627 5.958704 6.378327 5.604671 + 20 H 2.864467 4.256907 5.284580 5.304170 4.248618 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.435581 0.000000 + 8 H 3.916427 2.484477 0.000000 + 9 H 2.172569 5.008312 4.350159 0.000000 + 10 H 1.094619 4.350159 5.010971 2.484477 0.000000 + 11 C 3.833573 4.755419 2.822949 2.706965 4.688918 + 12 C 5.013674 5.189179 2.833787 4.050958 5.943131 + 13 H 4.050763 5.632101 3.890500 2.356154 4.706310 + 14 H 5.958704 6.281220 3.893205 4.717717 6.823991 + 15 H 5.284580 4.720551 2.239461 4.740732 6.305258 + 16 C 2.585627 2.706965 4.688918 4.755419 2.822949 + 17 C 3.104994 4.050958 5.943131 5.189179 2.833787 + 18 H 3.507622 2.356154 4.706310 5.632101 3.890500 + 19 H 4.200536 4.717717 6.823991 6.281220 3.893205 + 20 H 2.876010 4.740732 6.305258 4.720551 2.239461 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344018 0.000000 + 13 H 1.099755 2.116328 0.000000 + 14 H 2.135993 1.096643 2.466308 0.000000 + 15 H 2.146100 1.094041 3.111339 1.849457 0.000000 + 16 C 5.899165 6.811015 6.396955 7.874427 6.709015 + 17 C 6.811015 7.848088 7.144776 8.874830 7.862306 + 18 H 6.396955 7.144776 7.032840 8.235091 6.875066 + 19 H 7.874427 8.874830 8.235091 9.916550 8.829781 + 20 H 6.709015 7.862306 6.875066 8.829781 8.027023 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344018 0.000000 + 18 H 1.099755 2.116328 0.000000 + 19 H 2.135993 1.096643 2.466308 0.000000 + 20 H 2.146100 1.094041 3.111339 1.849457 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 7.54D-02 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.232639 0.736220 0.000000 + 2 6 0 -0.021241 1.406158 0.000000 + 3 6 0 -1.232639 0.686614 0.000000 + 4 6 0 -1.232639 -0.736220 0.000000 + 5 6 0 0.021241 -1.406158 0.000000 + 6 6 0 1.232639 -0.686614 0.000000 + 7 1 0 -0.041896 2.503806 0.000000 + 8 1 0 -2.178983 1.236727 0.000000 + 9 1 0 0.041896 -2.503806 0.000000 + 10 1 0 2.178983 -1.236727 0.000000 + 11 6 0 -2.498210 -1.568114 0.000000 + 12 6 0 -3.762862 -1.113097 0.000000 + 13 1 0 -2.309619 -2.651579 0.000000 + 14 1 0 -4.622182 -1.794416 0.000000 + 15 1 0 -4.013223 -0.048088 0.000000 + 16 6 0 2.498210 1.568114 0.000000 + 17 6 0 3.762862 1.113097 0.000000 + 18 1 0 2.309619 2.651579 0.000000 + 19 1 0 4.622182 1.794416 0.000000 + 20 1 0 4.013223 0.048088 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6168601 0.6775871 0.5908690 + Leave Link 202 at Sun Jun 29 23:44:11 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 444.3660678747 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:11 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.83D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:11 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:11 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + Initial guess from the checkpoint file: "dvb_gopt_qchem.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999713 -0.000000 -0.000000 -0.023959 Ang= -2.75 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -382.204873691809 + Leave Link 401 at Sun Jun 29 23:44:11 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.300290897942 + DIIS: error= 7.44D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300290897942 IErMin= 1 ErrMin= 7.44D-03 + ErrMax= 7.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-03 BMatP= 3.56D-03 + IDIUse=3 WtCom= 9.26D-01 WtEn= 7.44D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.13D-03 MaxDP=2.26D-02 OVMax= 1.09D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -382.307592169292 Delta-E= -0.007301271350 Rises=F Damp=F + DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.307592169292 IErMin= 2 ErrMin= 7.09D-04 + ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 3.56D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 + Coeff-Com: -0.691D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.686D-01 0.107D+01 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.41D-04 MaxDP=2.12D-03 DE=-7.30D-03 OVMax= 1.59D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.307631955020 Delta-E= -0.000039785728 Rises=F Damp=F + DIIS: error= 5.71D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.307631955020 IErMin= 3 ErrMin= 5.71D-04 + ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 2.88D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 + Coeff-Com: -0.390D-01 0.556D+00 0.483D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.388D-01 0.553D+00 0.486D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=9.47D-05 MaxDP=1.69D-03 DE=-3.98D-05 OVMax= 9.19D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -382.307650565017 Delta-E= -0.000018609997 Rises=F Damp=F + DIIS: error= 1.58D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.307650565017 IErMin= 4 ErrMin= 1.58D-04 + ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.60D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 + Coeff-Com: -0.129D-01 0.174D+00 0.244D+00 0.595D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.128D-01 0.174D+00 0.243D+00 0.596D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.99D-05 MaxDP=7.02D-04 DE=-1.86D-05 OVMax= 5.68D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.307651704090 Delta-E= -0.000001139073 Rises=F Damp=F + DIIS: error= 7.84D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.307651704090 IErMin= 5 ErrMin= 7.84D-05 + ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-02 0.172D-01 0.664D-01 0.345D+00 0.573D+00 + Coeff: -0.158D-02 0.172D-01 0.664D-01 0.345D+00 0.573D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=2.35D-04 DE=-1.14D-06 OVMax= 2.61D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -382.307651953626 Delta-E= -0.000000249535 Rises=F Damp=F + DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.307651953626 IErMin= 6 ErrMin= 1.52D-05 + ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D-04-0.308D-02 0.181D-01 0.140D+00 0.303D+00 0.542D+00 + Coeff: 0.719D-04-0.308D-02 0.181D-01 0.140D+00 0.303D+00 0.542D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=3.97D-05 DE=-2.50D-07 OVMax= 4.65D-06 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -382.307652304506 Delta-E= -0.000000350880 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.307652304506 IErMin= 1 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 3.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=3.97D-05 DE=-3.51D-07 OVMax= 2.76D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.307652304614 Delta-E= -0.000000000108 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.307652304614 IErMin= 1 ErrMin= 1.75D-06 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D+00 0.512D+00 + Coeff: 0.488D+00 0.512D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=4.12D-07 MaxDP=5.66D-06 DE=-1.08D-10 OVMax= 3.93D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.307652304987 Delta-E= -0.000000000373 Rises=F Damp=F + DIIS: error= 4.71D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.307652304987 IErMin= 3 ErrMin= 4.71D-07 + ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-12 BMatP= 3.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D+00 0.208D+00 0.647D+00 + Coeff: 0.145D+00 0.208D+00 0.647D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=7.98D-08 MaxDP=1.37D-06 DE=-3.73D-10 OVMax= 2.76D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -382.307652304999 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.38D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.307652304999 IErMin= 4 ErrMin= 1.38D-07 + ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 8.66D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.688D-02 0.320D-01 0.289D+00 0.672D+00 + Coeff: 0.688D-02 0.320D-01 0.289D+00 0.672D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.52D-08 MaxDP=4.17D-07 DE=-1.21D-11 OVMax= 2.36D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.307652305000 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 5.07D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.307652305000 IErMin= 5 ErrMin= 5.07D-08 + ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-14 BMatP= 1.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.432D-02 0.410D-02 0.109D+00 0.337D+00 0.555D+00 + Coeff: -0.432D-02 0.410D-02 0.109D+00 0.337D+00 0.555D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=8.88D-09 MaxDP=2.17D-07 DE=-4.55D-13 OVMax= 1.43D-07 + + SCF Done: E(RB3LYP) = -382.307652305 A.U. after 11 cycles + NFock= 11 Conv=0.89D-08 -V/T= 2.0173 + KE= 3.757960641095D+02 PE=-1.773331096193D+03 EE= 5.708613119042D+02 + Leave Link 502 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 2.9 elap: 2.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.1 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:15 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole = 8.88178420D-16 8.56259508D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000100497 -0.009406647 -0.000000000 + 2 6 -0.002928832 0.006638573 -0.000000000 + 3 6 -0.002718026 -0.006554939 -0.000000000 + 4 6 0.000100497 0.009406647 -0.000000000 + 5 6 0.002928832 -0.006638573 -0.000000000 + 6 6 0.002718026 0.006554939 -0.000000000 + 7 1 0.000557308 -0.000135498 -0.000000000 + 8 1 0.001494504 0.002268682 -0.000000000 + 9 1 -0.000557308 0.000135498 -0.000000000 + 10 1 -0.001494504 -0.002268682 -0.000000000 + 11 6 0.002837202 -0.009853814 -0.000000000 + 12 6 -0.000737193 0.000548580 -0.000000000 + 13 1 -0.000267068 0.001619363 -0.000000000 + 14 1 -0.001615475 -0.000650421 -0.000000000 + 15 1 0.001652358 -0.001875304 -0.000000000 + 16 6 -0.002837202 0.009853814 -0.000000000 + 17 6 0.000737193 -0.000548580 -0.000000000 + 18 1 0.000267068 -0.001619363 -0.000000000 + 19 1 0.001615475 0.000650421 -0.000000000 + 20 1 -0.001652358 0.001875304 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009853814 RMS 0.003251530 + Leave Link 716 at Sun Jun 29 23:44:15 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010377933 RMS 0.002103044 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .21030D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -7.42D-03 DEPred=-8.44D-03 R= 8.79D-01 + TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6842D-01 + Trust test= 8.79D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01490 0.01600 0.01729 + Eigenvalues --- 0.01729 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15431 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16070 0.21919 0.22000 0.22309 + Eigenvalues --- 0.22958 0.23373 0.24930 0.25000 0.28092 + Eigenvalues --- 0.28505 0.33718 0.33720 0.33720 0.33802 + Eigenvalues --- 0.33863 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.34177 0.42142 0.42698 0.45680 0.46467 + Eigenvalues --- 0.46473 0.52369 0.60481 0.62627 + RFO step: Lambda=-1.23302087D-03 EMin= 2.34697426D-03 + Quartic linear search produced a step of -0.03559. + Iteration 1 RMS(Cart)= 0.01755023 RMS(Int)= 0.00003657 + Iteration 2 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 7.07D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 4.66D-11 for atom 8. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68649 -0.00016 -0.00178 0.00515 0.00337 2.68986 + R2 2.68877 -0.00314 -0.00188 -0.00071 -0.00259 2.68618 + R3 2.86199 -0.01038 0.00173 -0.04020 -0.03847 2.82352 + R4 2.66259 -0.00597 -0.00096 -0.00939 -0.01035 2.65224 + R5 2.07462 0.00057 0.00012 0.00125 0.00137 2.07599 + R6 2.68877 -0.00314 -0.00188 -0.00071 -0.00259 2.68618 + R7 2.06853 0.00258 0.00034 0.00631 0.00665 2.07518 + R8 2.68649 -0.00016 -0.00178 0.00515 0.00337 2.68986 + R9 2.86199 -0.01038 0.00173 -0.04020 -0.03847 2.82352 + R10 2.66259 -0.00597 -0.00096 -0.00939 -0.01035 2.65224 + R11 2.07462 0.00057 0.00012 0.00125 0.00137 2.07599 + R12 2.06853 0.00258 0.00034 0.00631 0.00665 2.07518 + R13 2.53983 -0.00195 -0.00122 0.00067 -0.00055 2.53928 + R14 2.07824 0.00059 -0.00010 0.00198 0.00188 2.08011 + R15 2.07235 -0.00015 0.00011 -0.00077 -0.00066 2.07169 + R16 2.06744 0.00191 0.00028 0.00453 0.00482 2.07226 + R17 2.53983 -0.00195 -0.00122 0.00067 -0.00055 2.53928 + R18 2.07824 0.00059 -0.00010 0.00198 0.00188 2.08011 + R19 2.07235 -0.00015 0.00011 -0.00077 -0.00066 2.07169 + R20 2.06744 0.00191 0.00028 0.00453 0.00482 2.07226 + A1 2.06150 -0.00022 0.00117 -0.00442 -0.00326 2.05824 + A2 2.06938 0.00220 0.00089 0.00575 0.00664 2.07602 + A3 2.15231 -0.00197 -0.00206 -0.00132 -0.00338 2.14892 + A4 2.11491 0.00034 -0.00072 0.00363 0.00290 2.11781 + A5 2.08032 -0.00010 0.00049 -0.00177 -0.00128 2.07904 + A6 2.08796 -0.00024 0.00024 -0.00186 -0.00162 2.08634 + A7 2.10678 -0.00011 -0.00044 0.00080 0.00036 2.10714 + A8 2.07905 0.00094 0.00055 0.00389 0.00445 2.08350 + A9 2.09736 -0.00083 -0.00011 -0.00469 -0.00481 2.09255 + A10 2.06150 -0.00022 0.00117 -0.00442 -0.00326 2.05824 + A11 2.15231 -0.00197 -0.00206 -0.00132 -0.00338 2.14892 + A12 2.06938 0.00220 0.00089 0.00575 0.00664 2.07602 + A13 2.11491 0.00034 -0.00072 0.00363 0.00290 2.11781 + A14 2.08032 -0.00010 0.00049 -0.00177 -0.00128 2.07904 + A15 2.08796 -0.00024 0.00024 -0.00186 -0.00162 2.08634 + A16 2.10678 -0.00011 -0.00044 0.00080 0.00036 2.10714 + A17 2.09736 -0.00083 -0.00011 -0.00469 -0.00481 2.09255 + A18 2.07905 0.00094 0.00055 0.00389 0.00445 2.08350 + A19 2.21471 -0.00221 -0.00261 -0.00178 -0.00439 2.21032 + A20 1.97997 0.00270 0.00071 0.01217 0.01288 1.99285 + A21 2.08851 -0.00049 0.00190 -0.01039 -0.00849 2.08002 + A22 2.12585 -0.00128 0.00057 -0.00935 -0.00879 2.11706 + A23 2.14706 -0.00103 -0.00019 -0.00561 -0.00580 2.14126 + A24 2.01028 0.00231 -0.00038 0.01496 0.01458 2.02486 + A25 2.21471 -0.00221 -0.00261 -0.00178 -0.00439 2.21032 + A26 1.97997 0.00270 0.00071 0.01217 0.01288 1.99285 + A27 2.08851 -0.00049 0.00190 -0.01039 -0.00849 2.08002 + A28 2.12585 -0.00128 0.00057 -0.00935 -0.00879 2.11706 + A29 2.14706 -0.00103 -0.00019 -0.00561 -0.00580 2.14126 + A30 2.01028 0.00231 -0.00038 0.01496 0.01458 2.02486 + D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.010378 0.000450 NO + RMS Force 0.002103 0.000300 NO + Maximum Displacement 0.070700 0.001800 NO + RMS Displacement 0.017563 0.001200 NO + Predicted change in Energy=-6.342281D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:15 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.236833 -1.415445 0.000000 + 2 6 0 1.315690 -0.486911 0.000000 + 3 6 0 1.087045 0.897846 0.000000 + 4 6 0 -0.236833 1.415445 0.000000 + 5 6 0 -1.315690 0.486911 0.000000 + 6 6 0 -1.087045 -0.897846 0.000000 + 7 1 0 2.346935 -0.865570 0.000000 + 8 1 0 1.943443 1.585221 0.000000 + 9 1 0 -2.346935 0.865570 0.000000 + 10 1 0 -1.943443 -1.585221 0.000000 + 11 6 0 -0.541619 2.878171 0.000000 + 12 6 0 0.350303 3.883201 0.000000 + 13 1 0 -1.616642 3.114757 0.000000 + 14 1 0 0.027698 4.930954 0.000000 + 15 1 0 1.433683 3.713503 0.000000 + 16 6 0 0.541619 -2.878171 0.000000 + 17 6 0 -0.350303 -3.883201 0.000000 + 18 1 0 1.616642 -3.114757 0.000000 + 19 1 0 -0.027698 -4.930954 0.000000 + 20 1 0 -1.433683 -3.713503 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423414 0.000000 + 3 C 2.464584 1.403507 0.000000 + 4 C 2.870243 2.455460 1.421464 0.000000 + 5 C 2.455460 2.805796 2.437622 1.423414 0.000000 + 6 C 1.421464 2.437622 2.819783 2.464584 1.403507 + 7 H 2.180573 1.098567 2.167247 3.446576 3.904360 + 8 H 3.452030 2.165134 1.098136 2.186876 3.439220 + 9 H 3.446576 3.904360 3.434132 2.180573 1.098567 + 10 H 2.186876 3.439220 3.917841 3.452030 2.165134 + 11 C 4.363614 3.843614 2.564026 1.494143 2.513426 + 12 C 5.299861 4.475472 3.074920 2.536641 3.782898 + 13 H 4.894701 4.644414 3.496371 2.188957 2.645023 + 14 H 6.349844 5.568859 4.169913 3.525448 4.642652 + 15 H 5.266741 4.202071 2.836914 2.841072 4.239097 + 16 C 1.494143 2.513426 3.815206 4.363614 3.843614 + 17 C 2.536641 3.782898 4.992433 5.299861 4.475472 + 18 H 2.188957 2.645023 4.047401 4.894701 4.644414 + 19 H 3.525448 4.642652 5.934439 6.349844 5.568859 + 20 H 2.841072 4.239097 5.255341 5.266741 4.202071 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.434132 0.000000 + 8 H 3.917841 2.483784 0.000000 + 9 H 2.167247 5.002926 4.350315 0.000000 + 10 H 1.098136 4.350315 5.015933 2.483784 0.000000 + 11 C 3.815206 4.728567 2.801295 2.703652 4.678352 + 12 C 4.992433 5.151444 2.796214 4.047369 5.930001 + 13 H 4.047401 5.617201 3.874749 2.364777 4.711326 + 14 H 5.934439 6.243281 3.855387 4.708103 6.807785 + 15 H 5.255341 4.669255 2.188479 4.733265 6.283427 + 16 C 2.564026 2.703652 4.678352 4.728567 2.801295 + 17 C 3.074920 4.047369 5.930001 5.151444 2.796214 + 18 H 3.496371 2.364777 4.711326 5.617201 3.874749 + 19 H 4.169913 4.708103 6.807785 6.243281 3.855387 + 20 H 2.836914 4.733265 6.283427 4.669255 2.188479 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.343730 0.000000 + 13 H 1.100749 2.111723 0.000000 + 14 H 2.130268 1.096294 2.449985 0.000000 + 15 H 2.144667 1.096590 3.108533 1.859834 0.000000 + 16 C 5.857378 6.764079 6.369715 7.826018 6.651763 + 17 C 6.764079 7.797939 7.111613 8.822257 7.803366 + 18 H 6.369715 7.111613 7.018616 8.201110 6.830711 + 19 H 7.826018 8.822257 8.201110 9.862064 8.767113 + 20 H 6.651763 7.803366 6.830711 8.767113 7.961294 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.343730 0.000000 + 18 H 1.100749 2.111723 0.000000 + 19 H 2.130268 1.096294 2.449985 0.000000 + 20 H 2.144667 1.096590 3.108533 1.859834 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 4.28D-03 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.232034 0.735981 0.000000 + 2 6 0 -0.025600 1.402664 0.000000 + 3 6 0 -1.232034 0.685483 0.000000 + 4 6 0 -1.232034 -0.735981 0.000000 + 5 6 0 0.025600 -1.402664 0.000000 + 6 6 0 1.232034 -0.685483 0.000000 + 7 1 0 -0.048445 2.500994 0.000000 + 8 1 0 -2.184059 1.232794 0.000000 + 9 1 0 0.048445 -2.500994 0.000000 + 10 1 0 2.184059 -1.232794 0.000000 + 11 6 0 -2.483358 -1.552466 0.000000 + 12 6 0 -3.744167 -1.087740 0.000000 + 13 1 0 -2.312253 -2.639835 0.000000 + 14 1 0 -4.602519 -1.769716 0.000000 + 15 1 0 -3.980611 -0.016943 0.000000 + 16 6 0 2.483358 1.552466 0.000000 + 17 6 0 3.744167 1.087740 0.000000 + 18 1 0 2.312253 2.639835 0.000000 + 19 1 0 4.602519 1.769716 0.000000 + 20 1 0 3.980611 0.016943 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6212618 0.6859326 0.5972787 + Leave Link 202 at Sun Jun 29 23:44:15 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 446.0054581926 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:15 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.82D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:16 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:16 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + Initial guess from the checkpoint file: "dvb_gopt_qchem.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 0.000000 0.000000 0.001435 Ang= 0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -382.205418628731 + Leave Link 401 at Sun Jun 29 23:44:16 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.308048275986 + DIIS: error= 8.60D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308048275986 IErMin= 1 ErrMin= 8.60D-04 + ErrMax= 8.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-05 BMatP= 8.78D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.60D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.62D-04 MaxDP=4.16D-03 OVMax= 6.89D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.308214723265 Delta-E= -0.000166447279 Rises=F Damp=F + DIIS: error= 5.69D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308214723265 IErMin= 2 ErrMin= 5.69D-04 + ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 8.78D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03 + Coeff-Com: 0.110D+00 0.890D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.109D+00 0.891D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.64D-04 MaxDP=3.77D-03 DE=-1.66D-04 OVMax= 1.94D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.308199253846 Delta-E= 0.000015469418 Rises=F Damp=F + DIIS: error= 7.81D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308214723265 IErMin= 2 ErrMin= 5.69D-04 + ErrMax= 7.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 1.08D-05 + IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 + Coeff-Com: -0.372D-01 0.618D+00 0.420D+00 + Coeff-En: 0.000D+00 0.647D+00 0.353D+00 + Coeff: -0.982D-02 0.639D+00 0.370D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.89D-05 MaxDP=2.20D-03 DE= 1.55D-05 OVMax= 1.82D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.308229026440 Delta-E= -0.000029772593 Rises=F Damp=F + DIIS: error= 7.27D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308229026440 IErMin= 4 ErrMin= 7.27D-05 + ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.08D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D-01 0.254D+00 0.121D+00 0.643D+00 + Coeff: -0.184D-01 0.254D+00 0.121D+00 0.643D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=1.74D-04 DE=-2.98D-05 OVMax= 2.02D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.308229304426 Delta-E= -0.000000277986 Rises=F Damp=F + DIIS: error= 1.46D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308229304426 IErMin= 5 ErrMin= 1.46D-05 + ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 2.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-03-0.143D-01-0.313D-01 0.268D+00 0.778D+00 + Coeff: -0.361D-03-0.143D-01-0.313D-01 0.268D+00 0.778D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.67D-06 MaxDP=3.70D-05 DE=-2.78D-07 OVMax= 5.99D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -382.308228236499 Delta-E= 0.000001067927 Rises=F Damp=F + DIIS: error= 2.33D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308228236499 IErMin= 1 ErrMin= 2.33D-06 + ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 3.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.67D-06 MaxDP=3.70D-05 DE= 1.07D-06 OVMax= 1.20D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308228236626 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308228236626 IErMin= 2 ErrMin= 1.66D-06 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 3.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.479D+00 0.521D+00 + Coeff: 0.479D+00 0.521D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=4.30D-07 MaxDP=4.56D-06 DE=-1.27D-10 OVMax= 4.90D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.308228236998 Delta-E= -0.000000000372 Rises=F Damp=F + DIIS: error= 4.36D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.308228236998 IErMin= 3 ErrMin= 4.36D-07 + ErrMax= 4.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D+00 0.245D+00 0.571D+00 + Coeff: 0.184D+00 0.245D+00 0.571D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=9.26D-08 MaxDP=1.77D-06 DE=-3.72D-10 OVMax= 1.36D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.308228237011 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 2.45D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308228237011 IErMin= 4 ErrMin= 2.45D-07 + ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.204D-01 0.484D-01 0.311D+00 0.620D+00 + Coeff: 0.204D-01 0.484D-01 0.311D+00 0.620D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.65D-08 MaxDP=8.87D-07 DE=-1.31D-11 OVMax= 5.09D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -382.308228237014 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 8.45D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308228237014 IErMin= 5 ErrMin= 8.45D-08 + ErrMax= 8.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 2.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.478D-02 0.469D-02 0.122D+00 0.361D+00 0.517D+00 + Coeff: -0.478D-02 0.469D-02 0.122D+00 0.361D+00 0.517D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.33D-08 MaxDP=2.68D-07 DE=-2.50D-12 OVMax= 2.86D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.308228237013 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 1.34D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -382.308228237014 IErMin= 6 ErrMin= 1.34D-08 + ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 2.96D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-02-0.173D-02 0.340D-01 0.123D+00 0.242D+00 0.606D+00 + Coeff: -0.413D-02-0.173D-02 0.340D-01 0.123D+00 0.242D+00 0.606D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.61D-09 MaxDP=3.22D-08 DE= 5.68D-13 OVMax= 2.64D-08 + + SCF Done: E(RB3LYP) = -382.308228237 A.U. after 11 cycles + NFock= 11 Conv=0.26D-08 -V/T= 2.0172 + KE= 3.758481842506D+02 PE=-1.776629702868D+03 EE= 5.724678321880D+02 + Leave Link 502 at Sun Jun 29 23:44:19 2025, MaxMem= 104857600 cpu: 3.0 elap: 3.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:19 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:19 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:20 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole =-2.66453526D-15-5.26662047D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000236547 0.002032647 -0.000000000 + 2 6 -0.001114663 0.001554720 -0.000000000 + 3 6 -0.000121387 -0.001572806 -0.000000000 + 4 6 -0.000236547 -0.002032647 -0.000000000 + 5 6 0.001114663 -0.001554720 -0.000000000 + 6 6 0.000121387 0.001572806 -0.000000000 + 7 1 -0.000050601 -0.000259421 -0.000000000 + 8 1 -0.000466697 -0.000138526 -0.000000000 + 9 1 0.000050601 0.000259421 -0.000000000 + 10 1 0.000466697 0.000138526 -0.000000000 + 11 6 -0.001091435 0.001163808 -0.000000000 + 12 6 0.000883849 0.000945077 -0.000000000 + 13 1 0.000417797 0.000615508 -0.000000000 + 14 1 -0.000140089 -0.000077323 -0.000000000 + 15 1 -0.000485273 -0.000102072 -0.000000000 + 16 6 0.001091435 -0.001163808 -0.000000000 + 17 6 -0.000883849 -0.000945077 -0.000000000 + 18 1 -0.000417797 -0.000615508 -0.000000000 + 19 1 0.000140089 0.000077323 -0.000000000 + 20 1 0.000485273 0.000102072 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002032647 RMS 0.000723130 + Leave Link 716 at Sun Jun 29 23:44:20 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002576387 RMS 0.000544216 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .54422D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -5.76D-04 DEPred=-6.34D-04 R= 9.08D-01 + TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 8.4853D-01 2.0704D-01 + Trust test= 9.08D-01 RLast= 6.90D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01488 0.01598 0.01714 + Eigenvalues --- 0.01714 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.13994 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16034 0.16099 0.22000 0.22021 0.22539 + Eigenvalues --- 0.22954 0.22966 0.25000 0.26074 0.28505 + Eigenvalues --- 0.32348 0.33718 0.33720 0.33723 0.33800 + Eigenvalues --- 0.33870 0.33875 0.33875 0.33875 0.33883 + Eigenvalues --- 0.36759 0.42128 0.42696 0.45199 0.46473 + Eigenvalues --- 0.46736 0.50490 0.60481 0.62844 + RFO step: Lambda=-6.86251745D-05 EMin= 2.34697426D-03 + Quartic linear search produced a step of -0.08756. + Iteration 1 RMS(Cart)= 0.00384833 RMS(Int)= 0.00000540 + Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.92D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 14. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68986 -0.00088 -0.00030 -0.00133 -0.00163 2.68823 + R2 2.68618 -0.00034 0.00023 -0.00107 -0.00085 2.68533 + R3 2.82352 0.00258 0.00337 0.00311 0.00648 2.83000 + R4 2.65224 -0.00122 0.00091 -0.00373 -0.00282 2.64942 + R5 2.07599 0.00004 -0.00012 0.00029 0.00017 2.07616 + R6 2.68618 -0.00034 0.00023 -0.00107 -0.00085 2.68533 + R7 2.07518 -0.00045 -0.00058 -0.00032 -0.00090 2.07427 + R8 2.68986 -0.00088 -0.00030 -0.00133 -0.00163 2.68823 + R9 2.82352 0.00258 0.00337 0.00311 0.00648 2.83000 + R10 2.65224 -0.00122 0.00091 -0.00373 -0.00282 2.64942 + R11 2.07599 0.00004 -0.00012 0.00029 0.00017 2.07616 + R12 2.07518 -0.00045 -0.00058 -0.00032 -0.00090 2.07427 + R13 2.53928 0.00074 0.00005 0.00097 0.00102 2.54030 + R14 2.08011 -0.00028 -0.00016 -0.00049 -0.00065 2.07946 + R15 2.07169 -0.00003 0.00006 -0.00017 -0.00011 2.07158 + R16 2.07226 -0.00046 -0.00042 -0.00059 -0.00101 2.07124 + R17 2.53928 0.00074 0.00005 0.00097 0.00102 2.54030 + R18 2.08011 -0.00028 -0.00016 -0.00049 -0.00065 2.07946 + R19 2.07169 -0.00003 0.00006 -0.00017 -0.00011 2.07158 + R20 2.07226 -0.00046 -0.00042 -0.00059 -0.00101 2.07124 + A1 2.05824 -0.00077 0.00029 -0.00326 -0.00297 2.05527 + A2 2.07602 0.00088 -0.00058 0.00409 0.00351 2.07953 + A3 2.14892 -0.00011 0.00030 -0.00083 -0.00053 2.14839 + A4 2.11781 0.00020 -0.00025 0.00104 0.00078 2.11859 + A5 2.07904 -0.00037 0.00011 -0.00201 -0.00190 2.07714 + A6 2.08634 0.00017 0.00014 0.00097 0.00111 2.08745 + A7 2.10714 0.00057 -0.00003 0.00222 0.00219 2.10932 + A8 2.08350 -0.00009 -0.00039 0.00057 0.00018 2.08369 + A9 2.09255 -0.00048 0.00042 -0.00280 -0.00237 2.09017 + A10 2.05824 -0.00077 0.00029 -0.00326 -0.00297 2.05527 + A11 2.14892 -0.00011 0.00030 -0.00083 -0.00053 2.14839 + A12 2.07602 0.00088 -0.00058 0.00409 0.00351 2.07953 + A13 2.11781 0.00020 -0.00025 0.00104 0.00078 2.11859 + A14 2.07904 -0.00037 0.00011 -0.00201 -0.00190 2.07714 + A15 2.08634 0.00017 0.00014 0.00097 0.00111 2.08745 + A16 2.10714 0.00057 -0.00003 0.00222 0.00219 2.10932 + A17 2.09255 -0.00048 0.00042 -0.00280 -0.00237 2.09017 + A18 2.08350 -0.00009 -0.00039 0.00057 0.00018 2.08369 + A19 2.21032 0.00003 0.00038 -0.00050 -0.00012 2.21021 + A20 1.99285 0.00070 -0.00113 0.00569 0.00456 1.99741 + A21 2.08002 -0.00073 0.00074 -0.00519 -0.00445 2.07557 + A22 2.11706 -0.00010 0.00077 -0.00171 -0.00094 2.11612 + A23 2.14126 -0.00013 0.00051 -0.00153 -0.00102 2.14025 + A24 2.02486 0.00023 -0.00128 0.00323 0.00195 2.02682 + A25 2.21032 0.00003 0.00038 -0.00050 -0.00012 2.21021 + A26 1.99285 0.00070 -0.00113 0.00569 0.00456 1.99741 + A27 2.08002 -0.00073 0.00074 -0.00519 -0.00445 2.07557 + A28 2.11706 -0.00010 0.00077 -0.00171 -0.00094 2.11612 + A29 2.14126 -0.00013 0.00051 -0.00153 -0.00102 2.14025 + A30 2.02486 0.00023 -0.00128 0.00323 0.00195 2.02682 + D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.002576 0.000450 NO + RMS Force 0.000544 0.000300 NO + Maximum Displacement 0.019169 0.001800 NO + RMS Displacement 0.003846 0.001200 NO + Predicted change in Energy=-3.971748D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:20 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.238872 -1.415838 0.000000 + 2 6 0 1.314873 -0.485314 0.000000 + 3 6 0 1.084276 0.897605 0.000000 + 4 6 0 -0.238872 1.415838 0.000000 + 5 6 0 -1.314873 0.485314 0.000000 + 6 6 0 -1.084276 -0.897605 0.000000 + 7 1 0 2.346384 -0.863516 0.000000 + 8 1 0 1.939083 1.586197 0.000000 + 9 1 0 -2.346384 0.863516 0.000000 + 10 1 0 -1.939083 -1.586197 0.000000 + 11 6 0 -0.542692 2.882266 0.000000 + 12 6 0 0.350846 3.886583 0.000000 + 13 1 0 -1.616012 3.124901 0.000000 + 14 1 0 0.028588 4.934381 0.000000 + 15 1 0 1.433310 3.714510 0.000000 + 16 6 0 0.542692 -2.882266 0.000000 + 17 6 0 -0.350846 -3.886583 0.000000 + 18 1 0 1.616012 -3.124901 0.000000 + 19 1 0 -0.028588 -4.934381 0.000000 + 20 1 0 -1.433310 -3.714510 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422552 0.000000 + 3 C 2.463073 1.402013 0.000000 + 4 C 2.871695 2.455301 1.421016 0.000000 + 5 C 2.455301 2.803156 2.434317 1.422552 0.000000 + 6 C 1.421016 2.434317 2.815208 2.463073 1.402013 + 7 H 2.178684 1.098659 2.166671 3.446593 3.901813 + 8 H 3.450062 2.163514 1.097658 2.184607 3.435138 + 9 H 3.446593 3.901813 3.430829 2.178684 1.098659 + 10 H 2.184607 3.435138 3.912795 3.450062 2.163514 + 11 C 4.368586 3.845925 2.566302 1.497570 2.518263 + 12 C 5.303603 4.476922 3.077646 2.540147 3.787248 + 13 H 4.904988 4.650133 3.500343 2.194860 2.656710 + 14 H 6.353701 5.570245 4.172534 3.528694 4.647482 + 15 H 5.267557 4.201494 2.838447 2.842549 4.240309 + 16 C 1.497570 2.518263 3.818474 4.368586 3.845925 + 17 C 2.540147 3.787248 4.994800 5.303603 4.476922 + 18 H 2.194860 2.656710 4.057499 4.904988 4.650133 + 19 H 3.528694 4.647482 5.937216 6.353701 5.570245 + 20 H 2.842549 4.240309 5.254507 5.267557 4.201494 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.430829 0.000000 + 8 H 3.912795 2.483342 0.000000 + 9 H 2.166671 5.000471 4.345974 0.000000 + 10 H 1.097658 4.345974 5.010414 2.483342 0.000000 + 11 C 3.818474 4.730501 2.799822 2.707150 4.681567 + 12 C 4.994800 5.152243 2.795402 4.051417 5.932545 + 13 H 4.057499 5.622104 3.873798 2.376406 4.722162 + 14 H 5.937216 6.244020 3.854910 4.713007 6.810996 + 15 H 5.254507 4.668193 2.187584 4.734369 6.282557 + 16 C 2.566302 2.707150 4.681567 4.730501 2.799822 + 17 C 3.077646 4.051417 5.932545 5.152243 2.795402 + 18 H 3.500343 2.376406 4.722162 5.622104 3.873798 + 19 H 4.172534 4.713007 6.810996 6.244020 3.854910 + 20 H 2.838447 4.734369 6.282557 4.668193 2.187584 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344270 0.000000 + 13 H 1.100404 2.109192 0.000000 + 14 H 2.130149 1.096235 2.445185 0.000000 + 15 H 2.144111 1.096055 3.105802 1.860465 0.000000 + 16 C 5.865824 6.771567 6.383264 7.833536 6.656626 + 17 C 6.771567 7.804773 7.124714 8.829121 7.807677 + 18 H 6.383264 7.124714 7.036050 8.214131 6.841851 + 19 H 7.833536 8.829121 8.214131 9.868928 8.771572 + 20 H 6.656626 7.807677 6.841851 8.771572 7.962905 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344270 0.000000 + 18 H 1.100404 2.109192 0.000000 + 19 H 2.130149 1.096235 2.445185 0.000000 + 20 H 2.144111 1.096055 3.105802 1.860465 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 8.52D-04 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231212 0.738766 0.000000 + 2 6 0 -0.027635 1.401305 0.000000 + 3 6 0 -1.231212 0.682250 0.000000 + 4 6 0 -1.231212 -0.738766 0.000000 + 5 6 0 0.027635 -1.401305 0.000000 + 6 6 0 1.231212 -0.682250 0.000000 + 7 1 0 -0.051664 2.499701 0.000000 + 8 1 0 -2.184120 1.227061 0.000000 + 9 1 0 0.051664 -2.499701 0.000000 + 10 1 0 2.184120 -1.227061 0.000000 + 11 6 0 -2.485844 -1.556455 0.000000 + 12 6 0 -3.746857 -1.090724 0.000000 + 13 1 0 -2.320336 -2.644341 0.000000 + 14 1 0 -4.604967 -1.772911 0.000000 + 15 1 0 -3.981402 -0.020057 0.000000 + 16 6 0 2.485844 1.556455 0.000000 + 17 6 0 3.746857 1.090724 0.000000 + 18 1 0 2.320336 2.644341 0.000000 + 19 1 0 4.604967 1.772911 0.000000 + 20 1 0 3.981402 0.020057 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6289595 0.6846442 0.5964295 + Leave Link 202 at Sun Jun 29 23:44:20 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 445.8786794005 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:20 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:20 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:20 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + Initial guess from the checkpoint file: "dvb_gopt_qchem.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 -0.000370 Ang= -0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:44:20 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -382.308256632129 + DIIS: error= 1.86D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308256632129 IErMin= 1 ErrMin= 1.86D-04 + ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 5.17D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=7.82D-05 MaxDP=7.08D-04 OVMax= 9.95D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -382.308265673168 Delta-E= -0.000009041040 Rises=F Damp=F + DIIS: error= 9.32D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308265673168 IErMin= 2 ErrMin= 9.32D-05 + ErrMax= 9.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 5.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.503D-01 0.950D+00 + Coeff: 0.503D-01 0.950D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.79D-05 MaxDP=4.47D-04 DE=-9.04D-06 OVMax= 3.38D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -382.308265334751 Delta-E= 0.000000338417 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308265673168 IErMin= 2 ErrMin= 9.32D-05 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 3.44D-07 + IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 + Coeff-Com: -0.308D-01 0.597D+00 0.434D+00 + Coeff-En: 0.000D+00 0.624D+00 0.376D+00 + Coeff: -0.147D-01 0.611D+00 0.404D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.58D-05 MaxDP=3.29D-04 DE= 3.38D-07 OVMax= 2.30D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -382.308266113318 Delta-E= -0.000000778566 Rises=F Damp=F + DIIS: error= 1.83D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308266113318 IErMin= 4 ErrMin= 1.83D-05 + ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 3.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-01 0.290D+00 0.210D+00 0.517D+00 + Coeff: -0.177D-01 0.290D+00 0.210D+00 0.517D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.97D-06 MaxDP=5.38D-05 DE=-7.79D-07 OVMax= 5.84D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -382.308266127990 Delta-E= -0.000000014673 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308266127990 IErMin= 5 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.278D-02 0.290D-01 0.205D-01 0.212D+00 0.742D+00 + Coeff: -0.278D-02 0.290D-01 0.205D-01 0.212D+00 0.742D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.42D-07 MaxDP=9.33D-06 DE=-1.47D-08 OVMax= 1.25D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -382.308266128833 Delta-E= -0.000000000843 Rises=F Damp=F + DIIS: error= 8.68D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308266128833 IErMin= 6 ErrMin= 8.68D-07 + ErrMax= 8.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 7.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.566D-04-0.650D-02-0.531D-02 0.651D-01 0.328D+00 0.619D+00 + Coeff: -0.566D-04-0.650D-02-0.531D-02 0.651D-01 0.328D+00 0.619D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=2.02D-06 DE=-8.43D-10 OVMax= 1.93D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308266128908 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 8.55D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.308266128908 IErMin= 7 ErrMin= 8.55D-08 + ErrMax= 8.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-13 BMatP= 5.53D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.696D-04-0.310D-02-0.242D-02 0.164D-01 0.891D-01 0.204D+00 + Coeff-Com: 0.696D+00 + Coeff: 0.696D-04-0.310D-02-0.242D-02 0.164D-01 0.891D-01 0.204D+00 + Coeff: 0.696D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.61D-08 MaxDP=2.90D-07 DE=-7.46D-11 OVMax= 7.45D-08 + + Cycle 8 Pass 1 IDiag 1: + E= -382.308266128910 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.32D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -382.308266128910 IErMin= 8 ErrMin= 4.32D-08 + ErrMax= 4.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-14 BMatP= 8.25D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.329D-04-0.665D-03-0.490D-03 0.115D-02 0.718D-02 0.276D-01 + Coeff-Com: 0.248D+00 0.717D+00 + Coeff: 0.329D-04-0.665D-03-0.490D-03 0.115D-02 0.718D-02 0.276D-01 + Coeff: 0.248D+00 0.717D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.45D-09 MaxDP=1.50D-07 DE=-1.82D-12 OVMax= 1.01D-07 + + SCF Done: E(RB3LYP) = -382.308266129 A.U. after 8 cycles + NFock= 8 Conv=0.85D-08 -V/T= 2.0172 + KE= 3.758475706688D+02 PE=-1.776372608129D+03 EE= 5.723380919313D+02 + Leave Link 502 at Sun Jun 29 23:44:24 2025, MaxMem= 104857600 cpu: 3.1 elap: 3.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:24 2025, MaxMem= 104857600 cpu: 0.1 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:24 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:25 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole =-7.10542736D-15 7.57033325D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000276390 0.000092581 -0.000000000 + 2 6 0.000098707 -0.000221535 -0.000000000 + 3 6 0.000145630 0.000229889 -0.000000000 + 4 6 -0.000276390 -0.000092581 -0.000000000 + 5 6 -0.000098707 0.000221535 -0.000000000 + 6 6 -0.000145630 -0.000229889 -0.000000000 + 7 1 -0.000005172 0.000005936 -0.000000000 + 8 1 -0.000020181 -0.000036178 -0.000000000 + 9 1 0.000005172 -0.000005936 -0.000000000 + 10 1 0.000020181 0.000036178 -0.000000000 + 11 6 -0.000023098 0.000077656 -0.000000000 + 12 6 0.000191124 -0.000108589 -0.000000000 + 13 1 -0.000046995 -0.000058646 -0.000000000 + 14 1 -0.000025738 -0.000023804 -0.000000000 + 15 1 -0.000017538 0.000040626 -0.000000000 + 16 6 0.000023098 -0.000077656 -0.000000000 + 17 6 -0.000191124 0.000108589 -0.000000000 + 18 1 0.000046995 0.000058646 -0.000000000 + 19 1 0.000025738 0.000023804 -0.000000000 + 20 1 0.000017538 -0.000040626 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000276390 RMS 0.000097183 + Leave Link 716 at Sun Jun 29 23:44:25 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000223855 RMS 0.000068303 + Search for a local minimum. + Step number 4 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .68303D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -3.79D-05 DEPred=-3.97D-05 R= 9.54D-01 + TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0266D-02 + Trust test= 9.54D-01 RLast= 1.68D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00235 0.00235 0.01486 0.01596 0.01707 + Eigenvalues --- 0.01707 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14183 0.15995 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16075 0.16231 0.21884 0.22000 0.22621 + Eigenvalues --- 0.22952 0.23119 0.24981 0.25000 0.28505 + Eigenvalues --- 0.33003 0.33718 0.33720 0.33722 0.33800 + Eigenvalues --- 0.33868 0.33875 0.33875 0.33875 0.33906 + Eigenvalues --- 0.38468 0.42112 0.42701 0.45602 0.46288 + Eigenvalues --- 0.46473 0.51229 0.60481 0.62859 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-1.46382774D-06. + NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -3.79D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2515171486D-03 NUsed= 2 OKEnD=T EnDIS=F + InvSVX: RCond= 3.16D-04 Info= 0 Equed=N FErr= 9.36D-16 BErr= 1.66D-17 + DidBck=F Rises=F RFO-DIIS coefs: 0.96691 0.03309 + Iteration 1 RMS(Cart)= 0.00083175 RMS(Int)= 0.00000018 + Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.60D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 1.48D-12 for atom 19. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68823 -0.00005 0.00005 -0.00019 -0.00014 2.68810 + R2 2.68533 0.00017 0.00003 0.00033 0.00036 2.68569 + R3 2.83000 -0.00009 -0.00021 0.00018 -0.00004 2.82996 + R4 2.64942 0.00013 0.00009 0.00018 0.00028 2.64970 + R5 2.07616 -0.00001 -0.00001 -0.00002 -0.00002 2.07614 + R6 2.68533 0.00017 0.00003 0.00033 0.00036 2.68569 + R7 2.07427 -0.00004 0.00003 -0.00018 -0.00015 2.07412 + R8 2.68823 -0.00005 0.00005 -0.00019 -0.00014 2.68810 + R9 2.83000 -0.00009 -0.00021 0.00018 -0.00004 2.82996 + R10 2.64942 0.00013 0.00009 0.00018 0.00028 2.64970 + R11 2.07616 -0.00001 -0.00001 -0.00002 -0.00002 2.07614 + R12 2.07427 -0.00004 0.00003 -0.00018 -0.00015 2.07412 + R13 2.54030 0.00003 -0.00003 0.00011 0.00008 2.54038 + R14 2.07946 0.00003 0.00002 0.00005 0.00007 2.07954 + R15 2.07158 -0.00002 0.00000 -0.00005 -0.00004 2.07154 + R16 2.07124 -0.00002 0.00003 -0.00014 -0.00011 2.07114 + R17 2.54030 0.00003 -0.00003 0.00011 0.00008 2.54038 + R18 2.07946 0.00003 0.00002 0.00005 0.00007 2.07954 + R19 2.07158 -0.00002 0.00000 -0.00005 -0.00004 2.07154 + R20 2.07124 -0.00002 0.00003 -0.00014 -0.00011 2.07114 + A1 2.05527 0.00013 0.00010 0.00036 0.00045 2.05572 + A2 2.07953 0.00010 -0.00012 0.00050 0.00038 2.07991 + A3 2.14839 -0.00022 0.00002 -0.00085 -0.00084 2.14756 + A4 2.11859 -0.00012 -0.00003 -0.00044 -0.00047 2.11813 + A5 2.07714 0.00006 0.00006 0.00017 0.00023 2.07737 + A6 2.08745 0.00005 -0.00004 0.00027 0.00024 2.08769 + A7 2.10932 -0.00001 -0.00007 0.00008 0.00001 2.10934 + A8 2.08369 -0.00001 -0.00001 -0.00010 -0.00010 2.08358 + A9 2.09017 0.00002 0.00008 0.00001 0.00009 2.09027 + A10 2.05527 0.00013 0.00010 0.00036 0.00045 2.05572 + A11 2.14839 -0.00022 0.00002 -0.00085 -0.00084 2.14756 + A12 2.07953 0.00010 -0.00012 0.00050 0.00038 2.07991 + A13 2.11859 -0.00012 -0.00003 -0.00044 -0.00047 2.11813 + A14 2.07714 0.00006 0.00006 0.00017 0.00023 2.07737 + A15 2.08745 0.00005 -0.00004 0.00027 0.00024 2.08769 + A16 2.10932 -0.00001 -0.00007 0.00008 0.00001 2.10934 + A17 2.09017 0.00002 0.00008 0.00001 0.00009 2.09027 + A18 2.08369 -0.00001 -0.00001 -0.00010 -0.00010 2.08358 + A19 2.21021 -0.00015 0.00000 -0.00059 -0.00059 2.20962 + A20 1.99741 0.00000 -0.00015 0.00006 -0.00009 1.99733 + A21 2.07557 0.00014 0.00015 0.00053 0.00068 2.07624 + A22 2.11612 -0.00007 0.00003 -0.00043 -0.00040 2.11572 + A23 2.14025 0.00007 0.00003 0.00042 0.00045 2.14069 + A24 2.02682 -0.00000 -0.00006 0.00002 -0.00005 2.02677 + A25 2.21021 -0.00015 0.00000 -0.00059 -0.00059 2.20962 + A26 1.99741 0.00000 -0.00015 0.00006 -0.00009 1.99733 + A27 2.07557 0.00014 0.00015 0.00053 0.00068 2.07624 + A28 2.11612 -0.00007 0.00003 -0.00043 -0.00040 2.11572 + A29 2.14025 0.00007 0.00003 0.00042 0.00045 2.14069 + A30 2.02682 -0.00000 -0.00006 0.00002 -0.00005 2.02677 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000224 0.000450 YES + RMS Force 0.000068 0.000300 YES + Maximum Displacement 0.002605 0.001800 NO + RMS Displacement 0.000832 0.001200 YES + Predicted change in Energy=-7.319174D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:25 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239628 -1.415535 0.000000 + 2 6 0 1.315450 -0.484915 0.000000 + 3 6 0 1.084001 0.898010 0.000000 + 4 6 0 -0.239628 1.415535 0.000000 + 5 6 0 -1.315450 0.484915 0.000000 + 6 6 0 -1.084001 -0.898010 0.000000 + 7 1 0 2.347086 -0.862740 0.000000 + 8 1 0 1.938403 1.586973 0.000000 + 9 1 0 -2.347086 0.862740 0.000000 + 10 1 0 -1.938403 -1.586973 0.000000 + 11 6 0 -0.543079 2.882020 0.000000 + 12 6 0 0.351327 3.885617 0.000000 + 13 1 0 -1.616399 3.124837 0.000000 + 14 1 0 0.029533 4.933535 0.000000 + 15 1 0 1.433667 3.713132 0.000000 + 16 6 0 0.543079 -2.882020 0.000000 + 17 6 0 -0.351327 -3.885617 0.000000 + 18 1 0 1.616399 -3.124837 0.000000 + 19 1 0 -0.029533 -4.933535 0.000000 + 20 1 0 -1.433667 -3.713132 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422479 0.000000 + 3 C 2.462815 1.402160 0.000000 + 4 C 2.871349 2.455602 1.421205 0.000000 + 5 C 2.455602 2.803963 2.434751 1.422479 0.000000 + 6 C 1.421205 2.434751 2.815301 2.462815 1.402160 + 7 H 2.178753 1.098647 2.166939 3.446973 3.902608 + 8 H 3.449767 2.163514 1.097576 2.184767 3.435417 + 9 H 3.446973 3.902608 3.431268 2.178753 1.098647 + 10 H 2.184767 3.435417 3.912808 3.449767 2.163514 + 11 C 4.368250 3.845827 2.565869 1.497552 2.518465 + 12 C 5.302329 4.475610 3.076135 2.539790 3.787204 + 13 H 4.905081 4.650382 3.500131 2.194815 2.657021 + 14 H 6.352545 5.568948 4.171014 3.528281 4.647493 + 15 H 5.265829 4.199711 2.836755 2.842335 4.240169 + 16 C 1.497552 2.518465 3.818537 4.368250 3.845827 + 17 C 2.539790 3.787204 4.994322 5.302329 4.475610 + 18 H 2.194815 2.657021 4.057924 4.905081 4.650382 + 19 H 3.528281 4.647493 5.936908 6.352545 5.568948 + 20 H 2.842335 4.240169 5.253693 5.265829 4.199711 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.431268 0.000000 + 8 H 3.912808 2.483570 0.000000 + 9 H 2.166939 5.001253 4.346255 0.000000 + 10 H 1.097576 4.346255 5.010346 2.483570 0.000000 + 11 C 3.818537 4.730357 2.799089 2.707754 4.681755 + 12 C 4.994322 5.150723 2.793309 4.052063 5.932294 + 13 H 4.057924 5.622276 3.873195 2.377181 4.722801 + 14 H 5.936908 6.242424 3.852695 4.713777 6.811006 + 15 H 5.253693 4.666148 2.185248 4.734853 6.281877 + 16 C 2.565869 2.707754 4.681755 4.730357 2.799089 + 17 C 3.076135 4.052063 5.932294 5.150723 2.793309 + 18 H 3.500131 2.377181 4.722801 5.622276 3.873195 + 19 H 4.171014 4.713777 6.811006 6.242424 3.852695 + 20 H 2.836755 4.734853 6.281877 4.666148 2.185248 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344309 0.000000 + 13 H 1.100443 2.109675 0.000000 + 14 H 2.129929 1.096213 2.445502 0.000000 + 15 H 2.144358 1.095999 3.106283 1.860370 0.000000 + 16 C 5.865483 6.770353 6.383234 7.832409 6.655011 + 17 C 6.770353 7.802935 7.123684 8.827372 7.805587 + 18 H 6.383234 7.123684 7.036293 8.213130 6.840411 + 19 H 7.832409 8.827372 8.213130 9.867246 8.769595 + 20 H 6.655011 7.805587 6.840411 8.769595 7.960591 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344309 0.000000 + 18 H 1.100443 2.109675 0.000000 + 19 H 2.129929 1.096213 2.445502 0.000000 + 20 H 2.144358 1.095999 3.106283 1.860370 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 8.31D-04 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231088 0.738635 0.000000 + 2 6 0 -0.027393 1.401714 0.000000 + 3 6 0 -1.231088 0.682570 0.000000 + 4 6 0 -1.231088 -0.738635 0.000000 + 5 6 0 0.027393 -1.401714 0.000000 + 6 6 0 1.231088 -0.682570 0.000000 + 7 1 0 -0.051174 2.500103 0.000000 + 8 1 0 -2.183875 1.227428 0.000000 + 9 1 0 0.051174 -2.500103 0.000000 + 10 1 0 2.183875 -1.227428 0.000000 + 11 6 0 -2.486387 -1.555266 0.000000 + 12 6 0 -3.746773 -1.087723 0.000000 + 13 1 0 -2.321689 -2.643315 0.000000 + 14 1 0 -4.605564 -1.769017 0.000000 + 15 1 0 -3.980260 -0.016884 0.000000 + 16 6 0 2.486387 1.555266 0.000000 + 17 6 0 3.746773 1.087723 0.000000 + 18 1 0 2.321689 2.643315 0.000000 + 19 1 0 4.605564 1.769017 0.000000 + 20 1 0 3.980260 0.016884 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6266251 0.6848880 0.5965758 + Leave Link 202 at Sun Jun 29 23:44:25 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 445.8912989586 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:25 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:25 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:25 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + Initial guess from the checkpoint file: "dvb_gopt_qchem.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000277 Ang= 0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:44:25 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -382.308266285442 + DIIS: error= 7.37D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308266285442 IErMin= 1 ErrMin= 7.37D-05 + ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 3.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.92D-05 MaxDP=1.52D-04 OVMax= 2.82D-05 + + Cycle 2 Pass 1 IDiag 1: + E= -382.308266883016 Delta-E= -0.000000597573 Rises=F Damp=F + DIIS: error= 9.35D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308266883016 IErMin= 2 ErrMin= 9.35D-06 + ErrMax= 9.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 3.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.578D-01 0.106D+01 + Coeff: -0.578D-01 0.106D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.08D-06 MaxDP=4.42D-05 DE=-5.98D-07 OVMax= 2.39D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -382.308266881880 Delta-E= 0.000000001136 Rises=F Damp=F + DIIS: error= 1.23D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308266883016 IErMin= 2 ErrMin= 9.35D-06 + ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 4.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D-01 0.614D+00 0.429D+00 + Coeff: -0.435D-01 0.614D+00 0.429D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=2.63D-05 DE= 1.14D-09 OVMax= 1.89D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -382.308266889732 Delta-E= -0.000000007852 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308266889732 IErMin= 4 ErrMin= 1.08D-06 + ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 4.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-01 0.261D+00 0.195D+00 0.563D+00 + Coeff: -0.188D-01 0.261D+00 0.195D+00 0.563D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.07D-07 MaxDP=5.01D-06 DE=-7.85D-09 OVMax= 3.69D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -382.308266889770 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 5.69D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308266889770 IErMin= 5 ErrMin= 5.69D-07 + ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 4.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.441D-03 0.350D-02 0.116D-01 0.367D+00 0.619D+00 + Coeff: -0.441D-03 0.350D-02 0.116D-01 0.367D+00 0.619D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=8.57D-08 MaxDP=2.03D-06 DE=-3.83D-11 OVMax= 1.69D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -382.308266889788 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 6.67D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308266889788 IErMin= 6 ErrMin= 6.67D-08 + ErrMax= 6.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-03-0.374D-02 0.883D-03 0.129D+00 0.256D+00 0.619D+00 + Coeff: 0.195D-03-0.374D-02 0.883D-03 0.129D+00 0.256D+00 0.619D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=1.66D-07 DE=-1.83D-11 OVMax= 2.22D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308266889789 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.42D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.308266889789 IErMin= 7 ErrMin= 8.42D-09 + ErrMax= 8.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-15 BMatP= 1.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.916D-04-0.149D-02-0.270D-03 0.249D-01 0.596D-01 0.216D+00 + Coeff-Com: 0.701D+00 + Coeff: 0.916D-04-0.149D-02-0.270D-03 0.249D-01 0.596D-01 0.216D+00 + Coeff: 0.701D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.20D-09 MaxDP=2.28D-08 DE=-1.25D-12 OVMax= 2.81D-08 + + SCF Done: E(RB3LYP) = -382.308266890 A.U. after 7 cycles + NFock= 7 Conv=0.22D-08 -V/T= 2.0172 + KE= 3.758471274157D+02 PE=-1.776398519272D+03 EE= 5.723518260078D+02 + Leave Link 502 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 2.8 elap: 2.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:29 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole = 8.88178420D-15 8.04911693D-16 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000030433 0.000038884 -0.000000000 + 2 6 -0.000023735 -0.000022820 -0.000000000 + 3 6 -0.000014344 0.000020164 -0.000000000 + 4 6 -0.000030433 -0.000038884 -0.000000000 + 5 6 0.000023735 0.000022820 -0.000000000 + 6 6 0.000014344 -0.000020164 -0.000000000 + 7 1 0.000000011 0.000003897 -0.000000000 + 8 1 0.000010824 0.000010902 -0.000000000 + 9 1 -0.000000011 -0.000003897 -0.000000000 + 10 1 -0.000010824 -0.000010902 -0.000000000 + 11 6 0.000038385 0.000021094 -0.000000000 + 12 6 -0.000015234 -0.000031395 -0.000000000 + 13 1 0.000005946 0.000000022 -0.000000000 + 14 1 -0.000006862 0.000010103 -0.000000000 + 15 1 0.000002966 0.000004073 -0.000000000 + 16 6 -0.000038385 -0.000021094 -0.000000000 + 17 6 0.000015234 0.000031395 -0.000000000 + 18 1 -0.000005946 -0.000000022 -0.000000000 + 19 1 0.000006862 -0.000010103 -0.000000000 + 20 1 -0.000002966 -0.000004073 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000038884 RMS 0.000016054 + Leave Link 716 at Sun Jun 29 23:44:29 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000027547 RMS 0.000009170 + Search for a local minimum. + Step number 5 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .91705D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + DE= -7.61D-07 DEPred=-7.32D-07 R= 1.04D+00 + Trust test= 1.04D+00 RLast= 2.39D-03 DXMaxT set to 5.05D-01 + ITU= 0 1 1 1 0 + Eigenvalues --- 0.00235 0.00235 0.01486 0.01596 0.01708 + Eigenvalues --- 0.01708 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14080 0.15670 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 + Eigenvalues --- 0.16079 0.16143 0.21894 0.22000 0.22582 + Eigenvalues --- 0.22952 0.23261 0.24022 0.25000 0.28505 + Eigenvalues --- 0.33187 0.33718 0.33720 0.33724 0.33805 + Eigenvalues --- 0.33872 0.33875 0.33875 0.33875 0.34220 + Eigenvalues --- 0.38672 0.42115 0.42700 0.45107 0.46323 + Eigenvalues --- 0.46473 0.51629 0.60481 0.63225 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 + RFO step: Lambda=-2.15456959D-08. + NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -7.61D-07 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3401138107D-04 NUsed= 3 OKEnD=F EnDIS=F + InvSVX: RCond= 8.96D-07 Info= 0 Equed=N FErr= 1.38D-15 BErr= 7.22D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.04859 -0.04700 -0.00158 + Iteration 1 RMS(Cart)= 0.00005915 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.82D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 1.68D-11 for atom 19. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68810 -0.00002 -0.00001 -0.00004 -0.00005 2.68805 + R2 2.68569 -0.00002 0.00002 -0.00005 -0.00003 2.68566 + R3 2.82996 -0.00000 0.00001 0.00000 0.00001 2.82997 + R4 2.64970 0.00001 0.00001 0.00001 0.00002 2.64972 + R5 2.07614 -0.00000 -0.00000 -0.00000 -0.00001 2.07614 + R6 2.68569 -0.00002 0.00002 -0.00005 -0.00003 2.68566 + R7 2.07412 0.00002 -0.00001 0.00005 0.00004 2.07416 + R8 2.68810 -0.00002 -0.00001 -0.00004 -0.00005 2.68805 + R9 2.82996 -0.00000 0.00001 0.00000 0.00001 2.82997 + R10 2.64970 0.00001 0.00001 0.00001 0.00002 2.64972 + R11 2.07614 -0.00000 -0.00000 -0.00000 -0.00001 2.07614 + R12 2.07412 0.00002 -0.00001 0.00005 0.00004 2.07416 + R13 2.54038 -0.00003 0.00001 -0.00005 -0.00004 2.54034 + R14 2.07954 -0.00001 0.00000 -0.00002 -0.00002 2.07952 + R15 2.07154 0.00001 -0.00000 0.00004 0.00003 2.07158 + R16 2.07114 0.00000 -0.00001 0.00001 0.00000 2.07114 + R17 2.54038 -0.00003 0.00001 -0.00005 -0.00004 2.54034 + R18 2.07954 -0.00001 0.00000 -0.00002 -0.00002 2.07952 + R19 2.07154 0.00001 -0.00000 0.00004 0.00003 2.07158 + R20 2.07114 0.00000 -0.00001 0.00001 0.00000 2.07114 + A1 2.05572 0.00001 0.00002 0.00003 0.00004 2.05577 + A2 2.07991 0.00002 0.00002 0.00006 0.00008 2.07999 + A3 2.14756 -0.00003 -0.00004 -0.00008 -0.00012 2.14743 + A4 2.11813 0.00000 -0.00002 0.00002 -0.00000 2.11812 + A5 2.07737 0.00000 0.00001 0.00002 0.00003 2.07739 + A6 2.08769 -0.00000 0.00001 -0.00004 -0.00002 2.08767 + A7 2.10934 -0.00001 0.00000 -0.00004 -0.00004 2.10930 + A8 2.08358 0.00001 -0.00000 0.00003 0.00003 2.08361 + A9 2.09027 0.00000 0.00000 0.00001 0.00001 2.09028 + A10 2.05572 0.00001 0.00002 0.00003 0.00004 2.05577 + A11 2.14756 -0.00003 -0.00004 -0.00008 -0.00012 2.14743 + A12 2.07991 0.00002 0.00002 0.00006 0.00008 2.07999 + A13 2.11813 0.00000 -0.00002 0.00002 -0.00000 2.11812 + A14 2.07737 0.00000 0.00001 0.00002 0.00003 2.07739 + A15 2.08769 -0.00000 0.00001 -0.00004 -0.00002 2.08767 + A16 2.10934 -0.00001 0.00000 -0.00004 -0.00004 2.10930 + A17 2.09027 0.00000 0.00000 0.00001 0.00001 2.09028 + A18 2.08358 0.00001 -0.00000 0.00003 0.00003 2.08361 + A19 2.20962 0.00002 -0.00003 0.00010 0.00007 2.20969 + A20 1.99733 -0.00001 0.00000 -0.00004 -0.00003 1.99729 + A21 2.07624 -0.00001 0.00003 -0.00006 -0.00004 2.07620 + A22 2.11572 -0.00001 -0.00002 -0.00004 -0.00006 2.11566 + A23 2.14069 0.00001 0.00002 0.00005 0.00007 2.14076 + A24 2.02677 -0.00000 0.00000 -0.00001 -0.00001 2.02676 + A25 2.20962 0.00002 -0.00003 0.00010 0.00007 2.20969 + A26 1.99733 -0.00001 0.00000 -0.00004 -0.00003 1.99729 + A27 2.07624 -0.00001 0.00003 -0.00006 -0.00004 2.07620 + A28 2.11572 -0.00001 -0.00002 -0.00004 -0.00006 2.11566 + A29 2.14069 0.00001 0.00002 0.00005 0.00007 2.14076 + A30 2.02677 -0.00000 0.00000 -0.00001 -0.00001 2.02676 + D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000028 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.000182 0.001800 YES + RMS Displacement 0.000059 0.001200 YES + Predicted change in Energy=-1.281353D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4225 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.4212 -DE/DX = 0.0 ! + ! R3 R(1,16) 1.4976 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4022 -DE/DX = 0.0 ! + ! R5 R(2,7) 1.0986 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4212 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0976 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.4225 -DE/DX = 0.0 ! + ! R9 R(4,11) 1.4976 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.4022 -DE/DX = 0.0 ! + ! R11 R(5,9) 1.0986 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0976 -DE/DX = 0.0 ! + ! R13 R(11,12) 1.3443 -DE/DX = 0.0 ! + ! R14 R(11,13) 1.1004 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.0962 -DE/DX = 0.0 ! + ! R16 R(12,15) 1.096 -DE/DX = 0.0 ! + ! R17 R(16,17) 1.3443 -DE/DX = 0.0 ! + ! R18 R(16,18) 1.1004 -DE/DX = 0.0 ! + ! R19 R(17,19) 1.0962 -DE/DX = 0.0 ! + ! R20 R(17,20) 1.096 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 117.7842 -DE/DX = 0.0 ! + ! A2 A(2,1,16) 119.1699 -DE/DX = 0.0 ! + ! A3 A(6,1,16) 123.0459 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 121.3597 -DE/DX = 0.0 ! + ! A5 A(1,2,7) 119.0245 -DE/DX = 0.0 ! + ! A6 A(3,2,7) 119.6158 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 120.8561 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 119.3805 -DE/DX = 0.0 ! + ! A9 A(4,3,8) 119.7634 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.7842 -DE/DX = 0.0 ! + ! A11 A(3,4,11) 123.0459 -DE/DX = 0.0 ! + ! A12 A(5,4,11) 119.1699 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 121.3597 -DE/DX = 0.0 ! + ! A14 A(4,5,9) 119.0245 -DE/DX = 0.0 ! + ! A15 A(6,5,9) 119.6158 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 120.8561 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 119.7634 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.3805 -DE/DX = 0.0 ! + ! A19 A(4,11,12) 126.6017 -DE/DX = 0.0 ! + ! A20 A(4,11,13) 114.4384 -DE/DX = 0.0 ! + ! A21 A(12,11,13) 118.96 -DE/DX = 0.0 ! + ! A22 A(11,12,14) 121.222 -DE/DX = 0.0 ! + ! A23 A(11,12,15) 122.6527 -DE/DX = 0.0 ! + ! A24 A(14,12,15) 116.1253 -DE/DX = 0.0 ! + ! A25 A(1,16,17) 126.6017 -DE/DX = 0.0 ! + ! A26 A(1,16,18) 114.4384 -DE/DX = 0.0 ! + ! A27 A(17,16,18) 118.96 -DE/DX = 0.0 ! + ! A28 A(16,17,19) 121.222 -DE/DX = 0.0 ! + ! A29 A(16,17,20) 122.6527 -DE/DX = 0.0 ! + ! A30 A(19,17,20) 116.1253 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D4 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! + ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! + ! D8 D(16,1,6,10) 0.0 -DE/DX = 0.0 ! + ! D9 D(2,1,16,17) 180.0 -DE/DX = 0.0 ! + ! D10 D(2,1,16,18) 0.0 -DE/DX = 0.0 ! + ! D11 D(6,1,16,17) 0.0 -DE/DX = 0.0 ! + ! D12 D(6,1,16,18) 180.0 -DE/DX = 0.0 ! + ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! + ! D15 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D16 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! + ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! + ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D20 D(8,3,4,11) 0.0 -DE/DX = 0.0 ! + ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D22 D(3,4,5,9) 180.0 -DE/DX = 0.0 ! + ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! + ! D24 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! + ! D25 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! + ! D26 D(3,4,11,13) 180.0 -DE/DX = 0.0 ! + ! D27 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! + ! D28 D(5,4,11,13) 0.0 -DE/DX = 0.0 ! + ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! + ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! + ! D33 D(4,11,12,14) 180.0 -DE/DX = 0.0 ! + ! D34 D(4,11,12,15) 0.0 -DE/DX = 0.0 ! + ! D35 D(13,11,12,14) 0.0 -DE/DX = 0.0 ! + ! D36 D(13,11,12,15) 180.0 -DE/DX = 0.0 ! + ! D37 D(1,16,17,19) 180.0 -DE/DX = 0.0 ! + ! D38 D(1,16,17,20) 0.0 -DE/DX = 0.0 ! + ! D39 D(18,16,17,19) 0.0 -DE/DX = 0.0 ! + ! D40 D(18,16,17,20) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Largest change from initial coordinates is atom 19 0.296 Angstoms. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:29 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239628 -1.415535 0.000000 + 2 6 0 1.315450 -0.484915 0.000000 + 3 6 0 1.084001 0.898010 0.000000 + 4 6 0 -0.239628 1.415535 0.000000 + 5 6 0 -1.315450 0.484915 0.000000 + 6 6 0 -1.084001 -0.898010 0.000000 + 7 1 0 2.347086 -0.862740 0.000000 + 8 1 0 1.938403 1.586973 0.000000 + 9 1 0 -2.347086 0.862740 0.000000 + 10 1 0 -1.938403 -1.586973 0.000000 + 11 6 0 -0.543079 2.882020 0.000000 + 12 6 0 0.351327 3.885617 0.000000 + 13 1 0 -1.616399 3.124837 0.000000 + 14 1 0 0.029533 4.933535 0.000000 + 15 1 0 1.433667 3.713132 0.000000 + 16 6 0 0.543079 -2.882020 0.000000 + 17 6 0 -0.351327 -3.885617 0.000000 + 18 1 0 1.616399 -3.124837 0.000000 + 19 1 0 -0.029533 -4.933535 0.000000 + 20 1 0 -1.433667 -3.713132 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.422479 0.000000 + 3 C 2.462815 1.402160 0.000000 + 4 C 2.871349 2.455602 1.421205 0.000000 + 5 C 2.455602 2.803963 2.434751 1.422479 0.000000 + 6 C 1.421205 2.434751 2.815301 2.462815 1.402160 + 7 H 2.178753 1.098647 2.166939 3.446973 3.902608 + 8 H 3.449767 2.163514 1.097576 2.184767 3.435417 + 9 H 3.446973 3.902608 3.431268 2.178753 1.098647 + 10 H 2.184767 3.435417 3.912808 3.449767 2.163514 + 11 C 4.368250 3.845827 2.565869 1.497552 2.518465 + 12 C 5.302329 4.475610 3.076135 2.539790 3.787204 + 13 H 4.905081 4.650382 3.500131 2.194815 2.657021 + 14 H 6.352545 5.568948 4.171014 3.528281 4.647493 + 15 H 5.265829 4.199711 2.836755 2.842335 4.240169 + 16 C 1.497552 2.518465 3.818537 4.368250 3.845827 + 17 C 2.539790 3.787204 4.994322 5.302329 4.475610 + 18 H 2.194815 2.657021 4.057924 4.905081 4.650382 + 19 H 3.528281 4.647493 5.936908 6.352545 5.568948 + 20 H 2.842335 4.240169 5.253693 5.265829 4.199711 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.431268 0.000000 + 8 H 3.912808 2.483570 0.000000 + 9 H 2.166939 5.001253 4.346255 0.000000 + 10 H 1.097576 4.346255 5.010346 2.483570 0.000000 + 11 C 3.818537 4.730357 2.799089 2.707754 4.681755 + 12 C 4.994322 5.150723 2.793309 4.052063 5.932294 + 13 H 4.057924 5.622276 3.873195 2.377181 4.722801 + 14 H 5.936908 6.242424 3.852695 4.713777 6.811006 + 15 H 5.253693 4.666148 2.185248 4.734853 6.281877 + 16 C 2.565869 2.707754 4.681755 4.730357 2.799089 + 17 C 3.076135 4.052063 5.932294 5.150723 2.793309 + 18 H 3.500131 2.377181 4.722801 5.622276 3.873195 + 19 H 4.171014 4.713777 6.811006 6.242424 3.852695 + 20 H 2.836755 4.734853 6.281877 4.666148 2.185248 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344309 0.000000 + 13 H 1.100443 2.109675 0.000000 + 14 H 2.129929 1.096213 2.445502 0.000000 + 15 H 2.144358 1.095999 3.106283 1.860370 0.000000 + 16 C 5.865483 6.770353 6.383234 7.832409 6.655011 + 17 C 6.770353 7.802935 7.123684 8.827372 7.805587 + 18 H 6.383234 7.123684 7.036293 8.213130 6.840411 + 19 H 7.832409 8.827372 8.213130 9.867246 8.769595 + 20 H 6.655011 7.805587 6.840411 8.769595 7.960591 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344309 0.000000 + 18 H 1.100443 2.109675 0.000000 + 19 H 2.129929 1.096213 2.445502 0.000000 + 20 H 2.144358 1.095999 3.106283 1.860370 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 2.56D-16 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231088 0.738635 0.000000 + 2 6 0 -0.027393 1.401714 0.000000 + 3 6 0 -1.231088 0.682570 0.000000 + 4 6 0 -1.231088 -0.738635 0.000000 + 5 6 0 0.027393 -1.401714 0.000000 + 6 6 0 1.231088 -0.682570 0.000000 + 7 1 0 -0.051174 2.500103 0.000000 + 8 1 0 -2.183875 1.227428 0.000000 + 9 1 0 0.051174 -2.500103 0.000000 + 10 1 0 2.183875 -1.227428 0.000000 + 11 6 0 -2.486387 -1.555266 0.000000 + 12 6 0 -3.746773 -1.087723 0.000000 + 13 1 0 -2.321689 -2.643315 0.000000 + 14 1 0 -4.605564 -1.769017 0.000000 + 15 1 0 -3.980260 -0.016884 0.000000 + 16 6 0 2.486387 1.555266 0.000000 + 17 6 0 3.746773 1.087723 0.000000 + 18 1 0 2.321689 2.643315 0.000000 + 19 1 0 4.605564 1.769017 0.000000 + 20 1 0 3.980260 0.016884 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6266251 0.6848880 0.5965758 + Leave Link 202 at Sun Jun 29 23:44:29 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.02022 -10.02017 -10.00812 -10.00811 -10.00679 + Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 + Alpha occ. eigenvalues -- -0.80950 -0.75398 -0.71796 -0.69978 -0.66750 + Alpha occ. eigenvalues -- -0.58870 -0.55892 -0.53166 -0.51018 -0.45744 + Alpha occ. eigenvalues -- -0.43936 -0.41061 -0.39795 -0.39607 -0.37397 + Alpha occ. eigenvalues -- -0.35114 -0.34728 -0.32450 -0.31126 -0.29280 + Alpha occ. eigenvalues -- -0.28745 -0.26354 -0.21244 -0.19505 -0.15307 + Alpha virt. eigenvalues -- 0.03740 0.09037 0.11060 0.18220 0.27252 + Alpha virt. eigenvalues -- 0.33225 0.34075 0.37940 0.38146 0.41097 + Alpha virt. eigenvalues -- 0.41197 0.42675 0.43961 0.45273 0.47825 + Alpha virt. eigenvalues -- 0.52625 0.54577 0.57600 0.59945 0.62499 + Alpha virt. eigenvalues -- 0.63967 0.68282 0.71718 0.77951 0.79456 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.778683 0.488788 -0.026974 -0.009772 -0.027150 0.488298 + 2 C 0.488788 4.815064 0.508965 -0.027150 -0.011069 -0.030713 + 3 C -0.026974 0.508965 4.810703 0.488298 -0.030713 -0.010501 + 4 C -0.009772 -0.027150 0.488298 4.778683 0.488788 -0.026974 + 5 C -0.027150 -0.011069 -0.030713 0.488788 4.815064 0.508965 + 6 C 0.488298 -0.030713 -0.010501 -0.026974 0.508965 4.810703 + 7 H -0.025298 0.387927 -0.025217 0.001335 0.000039 0.001342 + 8 H 0.001330 -0.025273 0.387890 -0.024563 0.001346 0.000032 + 9 H 0.001335 0.000039 0.001342 -0.025298 0.387927 -0.025217 + 10 H -0.024563 0.001346 0.000032 0.001330 -0.025273 0.387890 + 11 C 0.000016 0.000749 -0.024067 0.411879 -0.028767 0.000818 + 12 C 0.000000 0.000015 -0.003964 -0.023790 0.000680 -0.000007 + 13 H -0.000001 -0.000017 0.001086 -0.026067 -0.003962 0.000022 + 14 H 0.000000 0.000000 0.000018 0.001320 -0.000016 0.000000 + 15 H -0.000000 -0.000012 -0.000561 -0.003530 0.000012 -0.000000 + 16 C 0.411879 -0.028767 0.000818 0.000016 0.000749 -0.024067 + 17 C -0.023790 0.000680 -0.000007 0.000000 0.000015 -0.003964 + 18 H -0.026067 -0.003962 0.000022 -0.000001 -0.000017 0.001086 + 19 H 0.001320 -0.000016 0.000000 0.000000 0.000000 0.000018 + 20 H -0.003530 0.000012 -0.000000 -0.000000 -0.000012 -0.000561 + 7 8 9 10 11 12 + 1 C -0.025298 0.001330 0.001335 -0.024563 0.000016 0.000000 + 2 C 0.387927 -0.025273 0.000039 0.001346 0.000749 0.000015 + 3 C -0.025217 0.387890 0.001342 0.000032 -0.024067 -0.003964 + 4 C 0.001335 -0.024563 -0.025298 0.001330 0.411879 -0.023790 + 5 C 0.000039 0.001346 0.387927 -0.025273 -0.028767 0.000680 + 6 C 0.001342 0.000032 -0.025217 0.387890 0.000818 -0.000007 + 7 H 0.588894 -0.003828 0.000002 -0.000034 -0.000014 0.000000 + 8 H -0.003828 0.586966 -0.000034 0.000002 -0.003038 -0.000605 + 9 H 0.000002 -0.000034 0.588894 -0.003828 -0.003902 0.000029 + 10 H -0.000034 0.000002 -0.003828 0.586966 -0.000015 0.000000 + 11 C -0.000014 -0.003038 -0.003902 -0.000015 4.798261 0.586069 + 12 C 0.000000 -0.000605 0.000029 0.000000 0.586069 4.849835 + 13 H 0.000000 0.000019 0.001033 -0.000002 0.386248 -0.027666 + 14 H -0.000000 -0.000017 -0.000002 -0.000000 -0.024048 0.388269 + 15 H 0.000002 0.000562 0.000001 0.000000 -0.023811 0.385948 + 16 C -0.003902 -0.000015 -0.000014 -0.003038 0.000000 -0.000000 + 17 C 0.000029 0.000000 0.000000 -0.000605 -0.000000 -0.000000 + 18 H 0.001033 -0.000002 0.000000 0.000019 -0.000000 0.000000 + 19 H -0.000002 -0.000000 -0.000000 -0.000017 -0.000000 0.000000 + 20 H 0.000001 0.000000 0.000002 0.000562 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 -0.000000 0.411879 -0.023790 -0.026067 + 2 C -0.000017 0.000000 -0.000012 -0.028767 0.000680 -0.003962 + 3 C 0.001086 0.000018 -0.000561 0.000818 -0.000007 0.000022 + 4 C -0.026067 0.001320 -0.003530 0.000016 0.000000 -0.000001 + 5 C -0.003962 -0.000016 0.000012 0.000749 0.000015 -0.000017 + 6 C 0.000022 0.000000 -0.000000 -0.024067 -0.003964 0.001086 + 7 H 0.000000 -0.000000 0.000002 -0.003902 0.000029 0.001033 + 8 H 0.000019 -0.000017 0.000562 -0.000015 0.000000 -0.000002 + 9 H 0.001033 -0.000002 0.000001 -0.000014 0.000000 0.000000 + 10 H -0.000002 -0.000000 0.000000 -0.003038 -0.000605 0.000019 + 11 C 0.386248 -0.024048 -0.023811 0.000000 -0.000000 -0.000000 + 12 C -0.027666 0.388269 0.385948 -0.000000 -0.000000 0.000000 + 13 H 0.595474 -0.005093 0.002044 -0.000000 0.000000 0.000000 + 14 H -0.005093 0.583951 -0.023727 -0.000000 0.000000 -0.000000 + 15 H 0.002044 -0.023727 0.586744 0.000000 0.000000 -0.000000 + 16 C -0.000000 -0.000000 0.000000 4.798261 0.586069 0.386248 + 17 C 0.000000 0.000000 0.000000 0.586069 4.849835 -0.027666 + 18 H 0.000000 -0.000000 -0.000000 0.386248 -0.027666 0.595474 + 19 H -0.000000 -0.000000 0.000000 -0.024048 0.388269 -0.005093 + 20 H -0.000000 0.000000 -0.000000 -0.023811 0.385948 0.002044 + 19 20 + 1 C 0.001320 -0.003530 + 2 C -0.000016 0.000012 + 3 C 0.000000 -0.000000 + 4 C 0.000000 -0.000000 + 5 C 0.000000 -0.000012 + 6 C 0.000018 -0.000561 + 7 H -0.000002 0.000001 + 8 H -0.000000 0.000000 + 9 H -0.000000 0.000002 + 10 H -0.000017 0.000562 + 11 C -0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H -0.000000 -0.000000 + 14 H -0.000000 0.000000 + 15 H 0.000000 -0.000000 + 16 C -0.024048 -0.023811 + 17 C 0.388269 0.385948 + 18 H -0.005093 0.002044 + 19 H 0.583951 -0.023727 + 20 H -0.023727 0.586744 + Mulliken charges: + 1 + 1 C -0.004504 + 2 C -0.076607 + 3 C -0.077169 + 4 C -0.004504 + 5 C -0.076607 + 6 C -0.077169 + 7 H 0.077690 + 8 H 0.079227 + 9 H 0.077690 + 10 H 0.079227 + 11 C -0.076377 + 12 C -0.154814 + 13 H 0.076881 + 14 H 0.079345 + 15 H 0.076328 + 16 C -0.076377 + 17 C -0.154814 + 18 H 0.076881 + 19 H 0.079345 + 20 H 0.076328 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004504 + 2 C 0.001084 + 3 C 0.002058 + 4 C -0.004504 + 5 C 0.001084 + 6 C 0.002058 + 11 C 0.000504 + 12 C 0.000859 + 16 C 0.000504 + 17 C 0.000859 + Electronic spatial extent (au): = 1861.8356 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.6959 YY= -50.2418 ZZ= -58.6254 + XY= -0.1149 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4918 YY= 2.9459 ZZ= -5.4377 + XY= -0.1149 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1670.5291 YYYY= -530.3463 ZZZZ= -47.6116 XXXY= -253.8418 + XXXZ= 0.0000 YYYX= -258.2839 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -363.4107 XXZZ= -328.7543 YYZZ= -111.0630 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -99.9368 + N-N= 4.458912989586D+02 E-N=-1.776398519388D+03 KE= 3.758471274157D+02 + Symmetry AG KE= 1.814053746572D+02 + Symmetry BG KE= 7.823298924930D+00 + Symmetry AU KE= 4.696968860665D+00 + Symmetry BU KE= 1.819214849729D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:44:29 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l9999.exe) + 1\1\GINC-OSMIUM\FOpt\RB3LYP\STO-3G\C10H10\ERIC\29-Jun-2025\0\\#p b3lyp + /sto-3g opt\\dvb\\0,1\C,0.2396275735,-1.4155350739,0.\C,1.3154502928,- + 0.4849153296,0.\C,1.0840009695,0.8980101091,0.\C,-0.2396275735,1.41553 + 50739,0.\C,-1.3154502928,0.4849153296,0.\C,-1.0840009695,-0.8980101091 + ,0.\H,2.3470862149,-0.8627400172,0.\H,1.9384030001,1.5869734293,0.\H,- + 2.3470862149,0.8627400172,0.\H,-1.9384030001,-1.5869734293,0.\C,-0.543 + 0788364,2.8820199575,0.\C,0.3513265445,3.8856169198,0.\H,-1.6163987021 + ,3.1248374571,0.\H,0.0295333828,4.9335346791,0.\H,1.4336673866,3.71313 + 19565,0.\C,0.5430788364,-2.8820199575,0.\C,-0.3513265445,-3.8856169198 + ,0.\H,1.6163987021,-3.1248374571,0.\H,-0.0295333828,-4.9335346791,0.\H + ,-1.4336673866,-3.7131319565,0.\\Version=ES64L-G16RevA.03\State=1-AG\H + F=-382.3082669\RMSD=2.199e-09\RMSF=1.605e-05\Dipole=0.,0.,0.\Quadrupol + e=2.2033933,1.8394129,-4.0428062,-0.0517475,0.,0.\PG=C02H [SGH(C10H10) + ]\\@ + + + THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES + OF THE UNIVERSE WERE ACCIDENT AND ERROR. + + -- FRANK HERBERT IN DUNE + Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. + Elapsed time: 0 days 0 hours 0 minutes 23.4 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Sun Jun 29 23:44:29 2025. diff --git a/FChk/Gaussian16/dvb_gopt_qchem_unconverged.fchk b/FChk/Gaussian16/dvb_gopt_qchem_unconverged.fchk new file mode 100644 index 0000000..5932d3b --- /dev/null +++ b/FChk/Gaussian16/dvb_gopt_qchem_unconverged.fchk @@ -0,0 +1,4220 @@ +dvb not allowed to optimize fully +FOpt RB3LYP STO-3G +Number of atoms I 20 +Info1-9 I N= 9 + 27 27 0 0 0 110 + 2 18 -502 +Full Title C N= 3 +dvb not allowed to optimize fully +Route C N= 4 +#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Number of basis functions I 60 +Number of independent functions I 60 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 20 + 6 6 6 6 6 6 + 1 1 1 1 6 6 + 1 1 1 6 6 1 + 1 1 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 60 + 2.32695792E+00 1.39561204E+00 0.00000000E+00 -5.19594301E-02 2.64961389E+00 + 0.00000000E+00 -2.32695792E+00 1.29071258E+00 0.00000000E+00 -2.32695792E+00 + -1.39561204E+00 0.00000000E+00 5.19594301E-02 -2.64961389E+00 0.00000000E+00 + 2.32695792E+00 -1.29071258E+00 0.00000000E+00 -9.58714268E-02 4.72514137E+00 + 0.00000000E+00 -4.13052360E+00 2.31655511E+00 0.00000000E+00 9.58714268E-02 + -4.72514137E+00 0.00000000E+00 4.13052360E+00 -2.31655511E+00 0.00000000E+00 + -4.69490376E+00 -2.92864417E+00 0.00000000E+00 -7.06963029E+00 -2.02705265E+00 + 0.00000000E+00 -4.39677135E+00 -4.98663409E+00 0.00000000E+00 -8.70612062E+00 + -3.29685374E+00 0.00000000E+00 -7.48497547E+00 2.80894147E-03 0.00000000E+00 + 4.69490376E+00 2.92864417E+00 0.00000000E+00 7.06963029E+00 2.02705265E+00 + 0.00000000E+00 4.39677135E+00 4.98663409E+00 0.00000000E+00 8.70612062E+00 + 3.29685374E+00 0.00000000E+00 7.48497547E+00 -2.80894147E-03 0.00000000E+00 +Number of symbols in /Mol/ I 0 +Force Field I 0 +Atom Types C N= 20 + + + + +Int Atom Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +MM charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 20 + 12 12 12 12 12 12 + 1 1 1 1 12 12 + 1 1 1 12 12 1 + 1 1 +Real atomic weights R N= 20 + 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 + 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 + 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 +Atom fragment info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom residue num I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Nuclear spins I N= 20 + 0 0 0 0 0 0 + 1 1 1 1 0 0 + 1 1 1 0 0 1 + 1 1 +Nuclear ZEff R N= 20 + -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 + -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 + -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear ZNuc R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Nuclear QMom R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 + 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 +MicOpt I N= 20 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 +Number of residues I 0 +Number of secondary structures I 0 +Redundant internal dimensions I N= 4 + 90 20 30 40 +Redundant internal coordinate indices I N= 360 + 1 2 0 0 1 6 + 0 0 1 16 0 0 + 2 3 0 0 2 7 + 0 0 3 4 0 0 + 3 8 0 0 4 5 + 0 0 4 11 0 0 + 5 6 0 0 5 9 + 0 0 6 10 0 0 + 11 12 0 0 11 13 + 0 0 12 14 0 0 + 12 15 0 0 16 17 + 0 0 16 18 0 0 + 17 19 0 0 17 20 + 0 0 2 1 6 0 + 2 1 16 0 6 1 + 16 0 1 2 3 0 + 1 2 7 0 3 2 + 7 0 2 3 4 0 + 2 3 8 0 4 3 + 8 0 3 4 5 0 + 3 4 11 0 5 4 + 11 0 4 5 6 0 + 4 5 9 0 6 5 + 9 0 1 6 5 0 + 1 6 10 0 5 6 + 10 0 4 11 12 0 + 4 11 13 0 12 11 + 13 0 11 12 14 0 + 11 12 15 0 14 12 + 15 0 1 16 17 0 + 1 16 18 0 17 16 + 18 0 16 17 19 0 + 16 17 20 0 19 17 + 20 0 6 1 2 3 + 6 1 2 7 16 1 + 2 3 16 1 2 7 + 2 1 6 5 2 1 + 6 10 16 1 6 5 + 16 1 6 10 2 1 + 16 17 2 1 16 18 + 6 1 16 17 6 1 + 16 18 1 2 3 4 + 1 2 3 8 7 2 + 3 4 7 2 3 8 + 2 3 4 5 2 3 + 4 11 8 3 4 5 + 8 3 4 11 3 4 + 5 6 3 4 5 9 + 11 4 5 6 11 4 + 5 9 3 4 11 12 + 3 4 11 13 5 4 + 11 12 5 4 11 13 + 4 5 6 1 4 5 + 6 10 9 5 6 1 + 9 5 6 10 4 11 + 12 14 4 11 12 15 + 13 11 12 14 13 11 + 12 15 1 16 17 19 + 1 16 17 20 18 16 + 17 19 18 16 17 20 +Redundant internal coordinates R N= 90 + 2.68919475E+00 2.68632462E+00 2.82087842E+00 2.64994922E+00 2.07599195E+00 + 2.68632462E+00 2.07489809E+00 2.68919475E+00 2.82087842E+00 2.64994922E+00 + 2.07599195E+00 2.07489809E+00 2.54011680E+00 2.07947240E+00 2.07135111E+00 + 2.07191933E+00 2.54011680E+00 2.07947240E+00 2.07135111E+00 2.07191933E+00 + 2.05591267E+00 2.08192389E+00 2.14534875E+00 2.11802998E+00 2.07706654E+00 + 2.08808878E+00 2.10924265E+00 2.08599473E+00 2.08794792E+00 2.05591267E+00 + 2.14534875E+00 2.08192389E+00 2.11802998E+00 2.07706654E+00 2.08808878E+00 + 2.10924265E+00 2.08794792E+00 2.08599473E+00 2.20418931E+00 2.00148374E+00 + 2.07751226E+00 2.11885122E+00 2.13547874E+00 2.02885535E+00 2.20418931E+00 + 2.00148374E+00 2.07751226E+00 2.11885122E+00 2.13547874E+00 2.02885535E+00 + 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 + 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 + 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 + 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 +ZRed-IntVec I N= 90 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +ZRed-FPVec R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +ZRed-Constraint1 R N= 90 + 2.63647017E+00 2.63597617E+00 2.91048206E+00 2.63562368E+00 2.07804703E+00 + 2.63597617E+00 2.07809430E+00 2.63647017E+00 2.91048206E+00 2.63562368E+00 + 2.07804703E+00 2.07809430E+00 2.50561783E+00 2.07541641E+00 2.07542288E+00 + 2.07541643E+00 2.50561783E+00 2.07541641E+00 2.07542288E+00 2.07541643E+00 + 2.09426046E+00 2.09443733E+00 2.09448751E+00 2.09454595E+00 2.09405980E+00 + 2.09457956E+00 2.09437890E+00 2.09461838E+00 2.09418803E+00 2.09426046E+00 + 2.09448751E+00 2.09443733E+00 2.09454595E+00 2.09405980E+00 2.09457956E+00 + 2.09437890E+00 2.09418803E+00 2.09461838E+00 2.14146127E+00 1.99989128E+00 + 2.14183275E+00 2.14179718E+00 2.14183276E+00 1.99955537E+00 2.14146127E+00 + 1.99989128E+00 2.14183275E+00 2.14179718E+00 2.14183276E+00 1.99955537E+00 + 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 + 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 + 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 + 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 + 3.14159265E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 +ZRed-Constraint2 R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +SymInf integers I N= 26 + 2 4 1 1 1 -1 + -1 1 1 1 -1 -1 + -1 -1 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +RotTr to input orientation R N= 12 + -3.61473753E-01 -9.32382285E-01 0.00000000E+00 9.32382285E-01 -3.61473753E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 -4.12368552E-16 + -2.91830052E-16 0.00000000E+00 +Number of contracted shells I 30 +Number of primitive shells I 90 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 -1 + 0 0 0 0 0 -1 + 0 -1 0 0 0 0 + -1 0 -1 0 0 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 6 + 7 8 9 10 11 11 + 12 12 13 14 15 16 + 16 17 17 18 19 20 +Primitive exponents R N= 90 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 + 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 +Contraction coefficients R N= 90 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 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-7.69189441E-02 -4.64006054E-03 -7.65561784E-02 + -7.69189441E-02 7.76471392E-02 7.90572739E-02 7.76471392E-02 7.90572739E-02 + -7.67132964E-02 -1.54388725E-01 7.70080656E-02 7.93658592E-02 7.61388668E-02 + -7.67132964E-02 -1.54388725E-01 7.70080656E-02 7.93658592E-02 7.61388668E-02 +Optimization MaxStp I 120 +Optimization Job offset I 0 +Optimization Num results per geometry I 2 +Optimization Num geometry variables I 60 +Opt point 1 Results for each geome R N= 10 + -3.82300236E+02 0.00000000E+00 -3.82300938E+02 0.00000000E+00 -3.82302034E+02 + 0.00000000E+00 -3.82305874E+02 0.00000000E+00 -3.82308210E+02 0.00000000E+00 +Opt point 1 Geometries R N= 300 + 2.28298301E+00 1.31791169E+00 0.00000000E+00 -4.44595551E-04 2.63583934E+00 + 0.00000000E+00 -2.28298301E+00 1.31806449E+00 0.00000000E+00 -2.28298301E+00 + -1.31791169E+00 0.00000000E+00 4.44595551E-04 -2.63583934E+00 0.00000000E+00 + 2.28298301E+00 -1.31806449E+00 0.00000000E+00 -2.76116383E-05 4.71388634E+00 + 0.00000000E+00 -4.08288059E+00 2.35673895E+00 0.00000000E+00 2.76116383E-05 + -4.71388634E+00 0.00000000E+00 4.08288059E+00 -2.35673895E+00 0.00000000E+00 + -4.80339992E+00 -2.77338564E+00 0.00000000E+00 -7.02997497E+00 -1.62426237E+00 + 0.00000000E+00 -4.60736602E+00 -4.83952309E+00 0.00000000E+00 -8.82759654E+00 + -2.66153612E+00 0.00000000E+00 -7.22600888E+00 4.41875100E-01 0.00000000E+00 + 4.80339992E+00 2.77338564E+00 0.00000000E+00 7.02997497E+00 1.62426237E+00 + 0.00000000E+00 4.60736602E+00 4.83952309E+00 0.00000000E+00 8.82759654E+00 + 2.66153612E+00 0.00000000E+00 7.22600888E+00 -4.41875100E-01 0.00000000E+00 + 2.28508087E+00 1.32115388E+00 0.00000000E+00 -2.22822334E-03 2.63684207E+00 + 0.00000000E+00 -2.28508087E+00 1.31719161E+00 0.00000000E+00 -2.28508087E+00 + -1.32115388E+00 0.00000000E+00 2.22822334E-03 -2.63684207E+00 0.00000000E+00 + 2.28508087E+00 -1.31719161E+00 0.00000000E+00 -3.58471545E-03 4.71473484E+00 + 0.00000000E+00 -4.08445899E+00 2.35590730E+00 0.00000000E+00 3.58471545E-03 + -4.71473484E+00 0.00000000E+00 4.08445899E+00 -2.35590730E+00 0.00000000E+00 + -4.79983068E+00 -2.78207018E+00 0.00000000E+00 -7.03449530E+00 -1.64536832E+00 + 0.00000000E+00 -4.59657654E+00 -4.84763704E+00 0.00000000E+00 -8.82511464E+00 + -2.69441112E+00 0.00000000E+00 -7.24312793E+00 4.19175074E-01 0.00000000E+00 + 4.79983068E+00 2.78207018E+00 0.00000000E+00 7.03449530E+00 1.64536832E+00 + 0.00000000E+00 4.59657654E+00 4.84763704E+00 0.00000000E+00 8.82511464E+00 + 2.69441112E+00 0.00000000E+00 7.24312793E+00 -4.19175074E-01 0.00000000E+00 + 3.52219831E-04 2.64935573E+00 0.00000000E+00 -2.29901180E+00 1.32260230E+00 + 0.00000000E+00 -2.29901180E+00 -1.32171953E+00 0.00000000E+00 -3.52219831E-04 + -2.64935573E+00 0.00000000E+00 2.29901180E+00 -1.32260230E+00 0.00000000E+00 + 2.29901180E+00 1.32171953E+00 0.00000000E+00 -4.09907975E+00 2.35964272E+00 + 0.00000000E+00 -4.09285639E+00 -2.36832411E+00 0.00000000E+00 4.09907975E+00 + -2.35964272E+00 0.00000000E+00 4.09285639E+00 2.36832411E+00 0.00000000E+00 + -2.30496119E-03 -5.54910186E+00 0.00000000E+00 -2.13448466E+00 -6.89393682E+00 + 0.00000000E+00 1.88639604E+00 -6.41141060E+00 0.00000000E+00 -2.16295167E+00 + -8.96841223E+00 0.00000000E+00 -4.01096570E+00 -6.00988452E+00 0.00000000E+00 + 2.30496119E-03 5.54910186E+00 0.00000000E+00 2.13448466E+00 6.89393682E+00 + 0.00000000E+00 -1.88639604E+00 6.41141060E+00 0.00000000E+00 2.16295167E+00 + 8.96841223E+00 0.00000000E+00 4.01096570E+00 6.00988452E+00 0.00000000E+00 + 2.30925831E+00 1.35230393E+00 0.00000000E+00 -2.22927012E-02 2.65612657E+00 + 0.00000000E+00 -2.30925831E+00 1.31885665E+00 0.00000000E+00 -2.30925831E+00 + -1.35230393E+00 0.00000000E+00 2.22927012E-02 -2.65612657E+00 0.00000000E+00 + 2.30925831E+00 -1.31885665E+00 0.00000000E+00 -4.04620737E-02 4.73276080E+00 + 0.00000000E+00 -4.11338138E+00 2.34410899E+00 0.00000000E+00 4.04620737E-02 + -4.73276080E+00 0.00000000E+00 4.11338138E+00 -2.34410899E+00 0.00000000E+00 + -4.76486031E+00 -2.83677188E+00 0.00000000E+00 -7.05517433E+00 -1.75789342E+00 + 0.00000000E+00 -4.51967951E+00 -4.89976014E+00 0.00000000E+00 -8.81102693E+00 + -2.86070687E+00 0.00000000E+00 -7.31506948E+00 2.98338506E-01 0.00000000E+00 + 4.76486031E+00 2.83677188E+00 0.00000000E+00 7.05517433E+00 1.75789342E+00 + 0.00000000E+00 4.51967951E+00 4.89976014E+00 0.00000000E+00 8.81102693E+00 + 2.86070687E+00 0.00000000E+00 7.31506948E+00 -2.98338506E-01 0.00000000E+00 + 2.32695792E+00 1.39561204E+00 0.00000000E+00 -5.19594301E-02 2.64961389E+00 + 0.00000000E+00 -2.32695792E+00 1.29071258E+00 0.00000000E+00 -2.32695792E+00 + -1.39561204E+00 0.00000000E+00 5.19594301E-02 -2.64961389E+00 0.00000000E+00 + 2.32695792E+00 -1.29071258E+00 0.00000000E+00 -9.58714268E-02 4.72514137E+00 + 0.00000000E+00 -4.13052360E+00 2.31655511E+00 0.00000000E+00 9.58714268E-02 + -4.72514137E+00 0.00000000E+00 4.13052360E+00 -2.31655511E+00 0.00000000E+00 + -4.69490376E+00 -2.92864417E+00 0.00000000E+00 -7.06963029E+00 -2.02705265E+00 + 0.00000000E+00 -4.39677135E+00 -4.98663409E+00 0.00000000E+00 -8.70612062E+00 + -3.29685374E+00 0.00000000E+00 -7.48497547E+00 2.80894147E-03 0.00000000E+00 + 4.69490376E+00 2.92864417E+00 0.00000000E+00 7.06963029E+00 2.02705265E+00 + 0.00000000E+00 4.39677135E+00 4.98663409E+00 0.00000000E+00 8.70612062E+00 + 3.29685374E+00 0.00000000E+00 7.48497547E+00 -2.80894147E-03 0.00000000E+00 +Opt point 1 Gradient at each geome R N= 300 + -4.53518341E-02 -2.42023077E-02 0.00000000E+00 1.19509055E-02 -1.62837759E-02 + 0.00000000E+00 4.87703462E-03 -1.93890884E-02 0.00000000E+00 4.53518341E-02 + 2.42023077E-02 0.00000000E+00 -1.19509055E-02 1.62837759E-02 0.00000000E+00 + -4.87703462E-03 1.93890884E-02 0.00000000E+00 -6.03676702E-04 1.21083204E-03 + 0.00000000E+00 -3.71980375E-03 3.13992650E-04 0.00000000E+00 6.03676702E-04 + -1.21083204E-03 0.00000000E+00 3.71980375E-03 -3.13992650E-04 0.00000000E+00 + -3.86854844E-02 -8.02562589E-03 0.00000000E+00 2.62840700E-02 -5.01210579E-03 + 0.00000000E+00 2.72669180E-03 1.26378965E-03 0.00000000E+00 -2.07423658E-03 + 1.41590510E-03 0.00000000E+00 -7.32034364E-04 2.77431112E-03 0.00000000E+00 + 3.86854844E-02 8.02562589E-03 0.00000000E+00 -2.62840700E-02 5.01210579E-03 + 0.00000000E+00 -2.72669180E-03 -1.26378965E-03 0.00000000E+00 2.07423658E-03 + -1.41590510E-03 0.00000000E+00 7.32034364E-04 -2.77431112E-03 0.00000000E+00 + -4.36576037E-02 -2.32985634E-02 0.00000000E+00 1.16167889E-02 -1.52534021E-02 + 0.00000000E+00 4.36663671E-03 -1.84231845E-02 0.00000000E+00 4.36576037E-02 + 2.32985634E-02 0.00000000E+00 -1.16167889E-02 1.52534021E-02 0.00000000E+00 + -4.36663671E-03 1.84231845E-02 0.00000000E+00 -5.75737665E-04 1.13126538E-03 + 0.00000000E+00 -3.38846353E-03 2.92930155E-04 0.00000000E+00 5.75737665E-04 + -1.13126538E-03 0.00000000E+00 3.38846353E-03 -2.92930155E-04 0.00000000E+00 + -3.73211762E-02 -8.12295974E-03 0.00000000E+00 2.50650789E-02 -4.62034073E-03 + 0.00000000E+00 2.66670631E-03 1.25163153E-03 0.00000000E+00 -2.03538364E-03 + 1.40040002E-03 0.00000000E+00 -8.15336674E-04 2.51997107E-03 0.00000000E+00 + 3.73211762E-02 8.12295974E-03 0.00000000E+00 -2.50650789E-02 4.62034073E-03 + 0.00000000E+00 -2.66670631E-03 -1.25163153E-03 0.00000000E+00 2.03538364E-03 + -1.40040002E-03 0.00000000E+00 8.15336674E-04 -2.51997107E-03 0.00000000E+00 + -1.54235339E-03 -3.93960847E-02 0.00000000E+00 1.10676519E-02 3.86031827E-03 + 0.00000000E+00 9.27400028E-03 -6.64360994E-03 0.00000000E+00 1.54235339E-03 + 3.93960847E-02 0.00000000E+00 -1.10676519E-02 -3.86031827E-03 0.00000000E+00 + -9.27400028E-03 6.64360994E-03 0.00000000E+00 -1.22777939E-03 -4.04966612E-04 + 0.00000000E+00 -1.48610780E-03 -3.39680772E-03 0.00000000E+00 1.22777939E-03 + 4.04966612E-04 0.00000000E+00 1.48610780E-03 3.39680772E-03 0.00000000E+00 + -3.45711092E-03 -3.06297184E-02 0.00000000E+00 8.28588595E-03 1.52933764E-02 + 0.00000000E+00 1.09548805E-03 3.80178339E-03 0.00000000E+00 -2.95173901E-03 + -7.27125966E-04 0.00000000E+00 -2.53486475E-03 6.07843349E-04 0.00000000E+00 + 3.45711092E-03 3.06297184E-02 0.00000000E+00 -8.28588595E-03 -1.52933764E-02 + 0.00000000E+00 -1.09548805E-03 -3.80178339E-03 0.00000000E+00 2.95173901E-03 + 7.27125966E-04 0.00000000E+00 2.53486475E-03 -6.07843349E-04 0.00000000E+00 + -1.89211983E-02 -1.03034282E-02 0.00000000E+00 5.44916775E-03 -2.23694125E-03 + 0.00000000E+00 -2.42262876E-03 -4.81013129E-03 0.00000000E+00 1.89211983E-02 + 1.03034282E-02 0.00000000E+00 -5.44916775E-03 2.23694125E-03 0.00000000E+00 + 2.42262876E-03 4.81013129E-03 0.00000000E+00 -6.98797297E-04 4.22631698E-04 + 0.00000000E+00 -2.05617297E-03 -6.24521700E-04 0.00000000E+00 6.98797297E-04 + -4.22631698E-04 0.00000000E+00 2.05617297E-03 6.24521700E-04 0.00000000E+00 + -1.50761615E-02 -9.53950751E-03 0.00000000E+00 8.92695689E-03 2.01896869E-03 + 0.00000000E+00 3.08929326E-03 6.60710925E-04 0.00000000E+00 -1.63246539E-03 + 1.73145234E-03 0.00000000E+00 -6.74822002E-04 1.21929544E-03 0.00000000E+00 + 1.50761615E-02 9.53950751E-03 0.00000000E+00 -8.92695689E-03 -2.01896869E-03 + 0.00000000E+00 -3.08929326E-03 -6.60710925E-04 0.00000000E+00 1.63246539E-03 + -1.73145234E-03 0.00000000E+00 6.74822002E-04 -1.21929544E-03 0.00000000E+00 + 3.05171068E-03 1.39575364E-03 0.00000000E+00 -7.38313792E-06 3.58207817E-04 + 0.00000000E+00 -2.52483656E-04 7.36020913E-05 0.00000000E+00 -3.05171068E-03 + -1.39575364E-03 0.00000000E+00 7.38313791E-06 -3.58207817E-04 0.00000000E+00 + 2.52483656E-04 -7.36020913E-05 0.00000000E+00 8.17748797E-06 -7.54092686E-05 + 0.00000000E+00 -5.57853725E-04 -1.38465083E-04 0.00000000E+00 -8.17748797E-06 + 7.54092686E-05 0.00000000E+00 5.57853725E-04 1.38465083E-04 0.00000000E+00 + 2.39809135E-03 1.54970030E-03 0.00000000E+00 3.48789035E-04 -4.23707825E-04 + 0.00000000E+00 -7.69270076E-05 -4.45814773E-05 0.00000000E+00 1.55970227E-06 + 4.47968341E-05 0.00000000E+00 4.51595674E-04 5.14524009E-04 0.00000000E+00 + -2.39809135E-03 -1.54970030E-03 0.00000000E+00 -3.48789035E-04 4.23707825E-04 + 0.00000000E+00 7.69270076E-05 4.45814773E-05 0.00000000E+00 -1.55970227E-06 + -4.47968340E-05 0.00000000E+00 -4.51595674E-04 -5.14524009E-04 0.00000000E+00 +Optimization Number of geometries I N= 1 + 5 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 20 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 +Atom Modifiers I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Force Field I 0 +Atom Modified Types C N= 20 + + + + +Int Atom Modified Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Link Atoms I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom Modified MM Charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Link Distances R N= 80 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 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0.00000000E+00 1.55970227E-06 + 4.47968341E-05 0.00000000E+00 4.51595674E-04 5.14524009E-04 0.00000000E+00 + -2.39809135E-03 -1.54970030E-03 0.00000000E+00 -3.48789035E-04 4.23707825E-04 + 0.00000000E+00 7.69270076E-05 4.45814773E-05 0.00000000E+00 -1.55970227E-06 + -4.47968340E-05 0.00000000E+00 -4.51595674E-04 -5.14524009E-04 0.00000000E+00 +Nonadiabatic coupling R N= 60 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 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0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Gaussian Version C N= 2 +ES64L-G16RevA.03 diff --git a/FChk/Gaussian16/dvb_gopt_qchem_unconverged.in b/FChk/Gaussian16/dvb_gopt_qchem_unconverged.in new file mode 100644 index 0000000..82bccbd --- /dev/null +++ b/FChk/Gaussian16/dvb_gopt_qchem_unconverged.in @@ -0,0 +1,27 @@ +%chk=dvb_gopt_qchem_unconverged.chk +#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) + +dvb not allowed to optimize fully + +0 1 +C 0.27867948 -1.36683162 0.00000000 +C 1.32303041 -0.44173575 0.00000000 +C 1.04434506 0.92484978 0.00000000 +C -0.27867948 1.36683162 0.00000000 +C -1.32303041 0.44173575 0.00000000 +C -1.04434506 -0.92484978 0.00000000 +H 2.36595443 -0.79037726 0.00000000 +H 1.86746094 1.65407997 0.00000000 +H -2.36595443 0.79037726 0.00000000 +H -1.86746094 -1.65407997 0.00000000 +C -0.58659169 2.87589931 0.00000000 +C 0.36350188 3.80076420 0.00000000 +H -1.65647768 3.12394312 0.00000000 +H 0.14429560 4.87693235 0.00000000 +H 1.43338788 3.55272039 0.00000000 +C 0.58659169 -2.87589931 0.00000000 +C -0.36350188 -3.80076420 0.00000000 +H 1.65647768 -3.12394312 0.00000000 +H -0.14429560 -4.87693235 0.00000000 +H -1.43338788 -3.55272039 0.00000000 + diff --git a/FChk/Gaussian16/dvb_gopt_qchem_unconverged.out b/FChk/Gaussian16/dvb_gopt_qchem_unconverged.out new file mode 100644 index 0000000..20daf43 --- /dev/null +++ b/FChk/Gaussian16/dvb_gopt_qchem_unconverged.out @@ -0,0 +1,3370 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe "/tmp/Gau-2173154.inp" -scrdir="/tmp/" + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe PID= 2173156. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 29-Jun-2025 + ****************************************** + %chk=dvb_gopt_qchem_unconverged.chk + ------------------------------------------ + #p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) + ------------------------------------------ + 1/6=5,8=1,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=5,8=1,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/6=5,8=1,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sun Jun 29 23:44:13 2025, MaxMem= 0 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l101.exe) + --------------------------------- + dvb not allowed to optimize fully + --------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.27868 -1.36683 0. + C 1.32303 -0.44174 0. + C 1.04435 0.92485 0. + C -0.27868 1.36683 0. + C -1.32303 0.44174 0. + C -1.04435 -0.92485 0. + H 2.36595 -0.79038 0. + H 1.86746 1.65408 0. + H -2.36595 0.79038 0. + H -1.86746 -1.65408 0. + C -0.58659 2.8759 0. + C 0.3635 3.80076 0. + H -1.65648 3.12394 0. + H 0.1443 4.87693 0. + H 1.43339 3.55272 0. + C 0.58659 -2.8759 0. + C -0.3635 -3.80076 0. + H 1.65648 -3.12394 0. + H -0.1443 -4.87693 0. + H -1.43339 -3.55272 0. + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 1 1 12 12 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.1 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3949 estimate D2E/DX2 ! + ! R3 R(1,16) 1.5402 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! + ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! + ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! + ! R9 R(4,11) 1.5402 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3947 estimate D2E/DX2 ! + ! R11 R(5,9) 1.0997 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0997 estimate D2E/DX2 ! + ! R13 R(11,12) 1.3259 estimate D2E/DX2 ! + ! R14 R(11,13) 1.0983 estimate D2E/DX2 ! + ! R15 R(12,14) 1.0983 estimate D2E/DX2 ! + ! R16 R(12,15) 1.0983 estimate D2E/DX2 ! + ! R17 R(16,17) 1.3259 estimate D2E/DX2 ! + ! R18 R(16,18) 1.0983 estimate D2E/DX2 ! + ! R19 R(17,19) 1.0983 estimate D2E/DX2 ! + ! R20 R(17,20) 1.0983 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9923 estimate D2E/DX2 ! + ! A2 A(2,1,16) 120.0024 estimate D2E/DX2 ! + ! A3 A(6,1,16) 120.0053 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! + ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! + ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.9991 estimate D2E/DX2 ! + ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! + ! A9 A(4,3,8) 119.9881 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.9923 estimate D2E/DX2 ! + ! A11 A(3,4,11) 120.0053 estimate D2E/DX2 ! + ! A12 A(5,4,11) 120.0024 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.0086 estimate D2E/DX2 ! + ! A14 A(4,5,9) 119.9808 estimate D2E/DX2 ! + ! A15 A(6,5,9) 120.0106 estimate D2E/DX2 ! + ! A16 A(1,6,5) 119.9991 estimate D2E/DX2 ! + ! A17 A(1,6,10) 119.9881 estimate D2E/DX2 ! + ! A18 A(5,6,10) 120.0128 estimate D2E/DX2 ! + ! A19 A(4,11,12) 122.6967 estimate D2E/DX2 ! + ! A20 A(4,11,13) 114.5853 estimate D2E/DX2 ! + ! A21 A(12,11,13) 122.718 estimate D2E/DX2 ! + ! A22 A(11,12,14) 122.7159 estimate D2E/DX2 ! + ! A23 A(11,12,15) 122.718 estimate D2E/DX2 ! + ! A24 A(14,12,15) 114.5661 estimate D2E/DX2 ! + ! A25 A(1,16,17) 122.6967 estimate D2E/DX2 ! + ! A26 A(1,16,18) 114.5853 estimate D2E/DX2 ! + ! A27 A(17,16,18) 122.718 estimate D2E/DX2 ! + ! A28 A(16,17,19) 122.7159 estimate D2E/DX2 ! + ! A29 A(16,17,20) 122.718 estimate D2E/DX2 ! + ! A30 A(19,17,20) 114.5661 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! + ! D2 D(6,1,2,7) 180.0 estimate D2E/DX2 ! + ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! + ! D4 D(16,1,2,7) 0.0 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! + ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! + ! D8 D(16,1,6,10) 0.0 estimate D2E/DX2 ! + ! D9 D(2,1,16,17) 180.0 estimate D2E/DX2 ! + ! D10 D(2,1,16,18) 0.0 estimate D2E/DX2 ! + ! D11 D(6,1,16,17) 0.0 estimate D2E/DX2 ! + ! D12 D(6,1,16,18) 180.0 estimate D2E/DX2 ! + ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! + ! D15 D(7,2,3,4) 180.0 estimate D2E/DX2 ! + ! D16 D(7,2,3,8) 0.0 estimate D2E/DX2 ! + ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D18 D(2,3,4,11) 180.0 estimate D2E/DX2 ! + ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! + ! D20 D(8,3,4,11) 0.0 estimate D2E/DX2 ! + ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! + ! D22 D(3,4,5,9) 180.0 estimate D2E/DX2 ! + ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! + ! D24 D(11,4,5,9) 0.0 estimate D2E/DX2 ! + ! D25 D(3,4,11,12) 0.0 estimate D2E/DX2 ! + ! D26 D(3,4,11,13) 180.0 estimate D2E/DX2 ! + ! D27 D(5,4,11,12) 180.0 estimate D2E/DX2 ! + ! D28 D(5,4,11,13) 0.0 estimate D2E/DX2 ! + ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! + ! D30 D(4,5,6,10) 180.0 estimate D2E/DX2 ! + ! D31 D(9,5,6,1) 180.0 estimate D2E/DX2 ! + ! D32 D(9,5,6,10) 0.0 estimate D2E/DX2 ! + ! D33 D(4,11,12,14) 180.0 estimate D2E/DX2 ! + ! D34 D(4,11,12,15) 0.0 estimate D2E/DX2 ! + ! D35 D(13,11,12,14) 0.0 estimate D2E/DX2 ! + ! D36 D(13,11,12,15) 180.0 estimate D2E/DX2 ! + ! D37 D(1,16,17,19) 180.0 estimate D2E/DX2 ! + ! D38 D(1,16,17,20) 0.0 estimate D2E/DX2 ! + ! D39 D(18,16,17,19) 0.0 estimate D2E/DX2 ! + ! D40 D(18,16,17,20) 180.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=1.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 5 maximum allowed number of steps= 120. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.278679 -1.366832 0.000000 + 2 6 0 1.323030 -0.441736 0.000000 + 3 6 0 1.044345 0.924850 0.000000 + 4 6 0 -0.278679 1.366832 0.000000 + 5 6 0 -1.323030 0.441736 0.000000 + 6 6 0 -1.044345 -0.924850 0.000000 + 7 1 0 2.365954 -0.790377 0.000000 + 8 1 0 1.867461 1.654080 0.000000 + 9 1 0 -2.365954 0.790377 0.000000 + 10 1 0 -1.867461 -1.654080 0.000000 + 11 6 0 -0.586592 2.875899 0.000000 + 12 6 0 0.363502 3.800764 0.000000 + 13 1 0 -1.656478 3.123943 0.000000 + 14 1 0 0.144296 4.876932 0.000000 + 15 1 0 1.433388 3.552720 0.000000 + 16 6 0 0.586592 -2.875899 0.000000 + 17 6 0 -0.363502 -3.800764 0.000000 + 18 1 0 1.656478 -3.123943 0.000000 + 19 1 0 -0.144296 -4.876932 0.000000 + 20 1 0 -1.433388 -3.552720 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395160 0.000000 + 3 C 2.416205 1.394712 0.000000 + 4 C 2.789904 2.415862 1.394899 0.000000 + 5 C 2.415862 2.789652 2.416168 1.395160 0.000000 + 6 C 1.394899 2.416168 2.789985 2.416205 1.394712 + 7 H 2.165414 1.099655 2.165330 3.412864 3.889307 + 8 H 3.413229 2.165375 1.099680 2.165278 3.413065 + 9 H 3.412864 3.889307 3.412950 2.165414 1.099655 + 10 H 2.165278 3.413065 3.889665 3.413229 2.165375 + 11 C 4.330065 3.827971 2.542941 1.540161 2.543127 + 12 C 5.168292 4.349655 2.955407 2.517226 3.758652 + 13 H 4.889979 4.646669 3.482880 2.232883 2.702855 + 14 H 6.245210 5.447719 4.053276 3.535494 4.671618 + 15 H 5.053251 3.995980 2.656512 2.776560 4.156449 + 16 C 1.540161 2.543127 3.828215 4.330065 3.827971 + 17 C 2.517226 3.758652 4.930868 5.168292 4.349655 + 18 H 2.232883 2.702855 4.094805 4.889979 4.646669 + 19 H 3.535494 4.671618 5.922292 6.245210 5.447719 + 20 H 2.776560 4.156449 5.117401 5.053251 3.995980 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412950 0.000000 + 8 H 3.889665 2.494768 0.000000 + 9 H 2.165330 4.988962 4.320624 0.000000 + 10 H 1.099680 4.320624 4.989345 2.494768 0.000000 + 11 C 3.828215 4.707347 2.741390 2.741447 4.707583 + 12 C 4.930868 5.008832 2.621096 4.063540 5.893430 + 13 H 4.094805 5.612652 3.818199 2.439034 4.782679 + 14 H 5.922292 6.087213 3.654597 4.795966 6.833834 + 15 H 5.117401 4.442092 1.947628 4.697397 6.164931 + 16 C 2.542941 2.741447 4.707583 4.707347 2.741390 + 17 C 2.955407 4.063540 5.893430 5.008832 2.621096 + 18 H 3.482880 2.439034 4.782679 5.612652 3.818199 + 19 H 4.053276 4.795966 6.833834 6.087213 3.654597 + 20 H 2.656512 4.697397 6.164931 4.442092 1.947628 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.325916 0.000000 + 13 H 1.098263 2.130353 0.000000 + 14 H 2.130336 1.098266 2.513117 0.000000 + 15 H 2.130353 1.098263 3.119474 1.848052 0.000000 + 16 C 5.870225 6.680390 6.405425 7.765438 6.484151 + 17 C 6.680390 7.636214 7.044385 8.692541 7.569845 + 18 H 6.405425 7.044385 7.071899 8.142524 6.680390 + 19 H 7.765438 8.692541 8.142524 9.758133 8.576021 + 20 H 6.484151 7.569845 6.680390 8.576021 7.661964 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.325916 0.000000 + 18 H 1.098263 2.130353 0.000000 + 19 H 2.130336 1.098266 2.513117 0.000000 + 20 H 2.130353 1.098263 3.119474 1.848052 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.208103 0.697409 0.000000 + 2 6 0 -0.000235 1.394826 0.000000 + 3 6 0 -1.208103 0.697490 0.000000 + 4 6 0 -1.208103 -0.697409 0.000000 + 5 6 0 0.000235 -1.394826 0.000000 + 6 6 0 1.208103 -0.697490 0.000000 + 7 1 0 -0.000015 2.494481 0.000000 + 8 1 0 -2.160567 1.247133 0.000000 + 9 1 0 0.000015 -2.494481 0.000000 + 10 1 0 2.160567 -1.247133 0.000000 + 11 6 0 -2.541850 -1.467612 0.000000 + 12 6 0 -3.720103 -0.859523 0.000000 + 13 1 0 -2.438113 -2.560965 0.000000 + 14 1 0 -4.671363 -1.408424 0.000000 + 15 1 0 -3.823839 0.233830 0.000000 + 16 6 0 2.541850 1.467612 0.000000 + 17 6 0 3.720103 0.859523 0.000000 + 18 1 0 2.438113 2.560965 0.000000 + 19 1 0 4.671363 1.408424 0.000000 + 20 1 0 3.823839 -0.233830 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6160103 0.7067289 0.6128927 + Leave Link 202 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 450.0061382977 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.71D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -382.197518224221 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:44:14 2025, MaxMem= 104857600 cpu: 0.6 elap: 0.6 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.243783895432 + DIIS: error= 2.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.243783895432 IErMin= 1 ErrMin= 2.08D-02 + ErrMax= 2.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 4.09D-02 + IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + GapD= 0.209 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.03D-03 MaxDP=9.78D-02 OVMax= 3.82D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -382.274092133267 Delta-E= -0.030308237835 Rises=F Damp=T + DIIS: error= 5.38D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.274092133267 IErMin= 2 ErrMin= 5.38D-03 + ErrMax= 5.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 4.09D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.38D-02 + Coeff-Com: -0.200D+00 0.120D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.189D+00 0.119D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=2.12D-03 MaxDP=3.91D-02 DE=-3.03D-02 OVMax= 5.02D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.295675864404 Delta-E= -0.021583731137 Rises=F Damp=F + DIIS: error= 9.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.295675864404 IErMin= 2 ErrMin= 5.38D-03 + ErrMax= 9.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-03 BMatP= 3.17D-03 + IDIUse=3 WtCom= 9.34D-02 WtEn= 9.07D-01 + Coeff-Com: -0.166D+00 0.725D+00 0.441D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.155D-01 0.677D-01 0.948D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=3.19D-03 MaxDP=7.83D-02 DE=-2.16D-02 OVMax= 5.99D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.287478772699 Delta-E= 0.008197091705 Rises=F Damp=F + DIIS: error= 1.61D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -382.295675864404 IErMin= 2 ErrMin= 5.38D-03 + ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 3.17D-03 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.695D+00 0.305D+00 + Coeff: 0.000D+00 0.000D+00 0.695D+00 0.305D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.60D-03 MaxDP=3.94D-02 DE= 8.20D-03 OVMax= 2.91D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.299751505728 Delta-E= -0.012272733029 Rises=F Damp=F + DIIS: error= 3.13D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.299751505728 IErMin= 5 ErrMin= 3.13D-03 + ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 3.17D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 + Coeff-Com: 0.848D-02-0.184D-01 0.321D+00 0.777D-01 0.611D+00 + Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.000D+00 0.892D+00 + Coeff: 0.821D-02-0.178D-01 0.314D+00 0.753D-01 0.620D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.09D-04 MaxDP=9.76D-03 DE=-1.23D-02 OVMax= 7.24D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.300252662459 Delta-E= -0.000501156732 Rises=F Damp=F + DIIS: error= 9.66D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300252662459 IErMin= 6 ErrMin= 9.66D-05 + ErrMax= 9.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 3.98D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.625D-03-0.166D-02 0.367D-01 0.556D-02 0.111D+00 0.848D+00 + Coeff: 0.625D-03-0.166D-02 0.367D-01 0.556D-02 0.111D+00 0.848D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=2.58D-04 DE=-5.01D-04 OVMax= 1.43D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.300253120733 Delta-E= -0.000000458274 Rises=F Damp=F + DIIS: error= 7.31D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.300253120733 IErMin= 7 ErrMin= 7.31D-06 + ErrMax= 7.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 3.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-03 0.320D-03-0.236D-02-0.185D-02 0.126D-01 0.369D+00 + Coeff-Com: 0.623D+00 + Coeff: -0.201D-03 0.320D-03-0.236D-02-0.185D-02 0.126D-01 0.369D+00 + Coeff: 0.623D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.64D-05 DE=-4.58D-07 OVMax= 1.71D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.300235646379 Delta-E= 0.000017474354 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300235646379 IErMin= 1 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 4.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.64D-05 DE= 1.75D-05 OVMax= 3.34D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.300235646453 Delta-E= -0.000000000074 Rises=F Damp=F + DIIS: error= 3.88D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300235646453 IErMin= 2 ErrMin= 3.88D-07 + ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-12 BMatP= 4.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D+00 0.750D+00 + Coeff: 0.250D+00 0.750D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=1.49D-06 DE=-7.40D-11 OVMax= 1.07D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.300235646462 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.34D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300235646462 IErMin= 3 ErrMin= 2.34D-07 + ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 8.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.616D-03 0.353D+00 0.648D+00 + Coeff: -0.616D-03 0.353D+00 0.648D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=4.05D-08 MaxDP=6.99D-07 DE=-8.75D-12 OVMax= 5.83D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.300235646466 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 4.64D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300235646466 IErMin= 4 ErrMin= 4.64D-08 + ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 2.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.883D-02 0.148D+00 0.322D+00 0.539D+00 + Coeff: -0.883D-02 0.148D+00 0.322D+00 0.539D+00 + Gap= 0.210 Goal= None Shift= 0.000 + RMSDP=9.17D-09 MaxDP=1.37D-07 DE=-4.43D-12 OVMax= 4.60D-08 + + SCF Done: E(RB3LYP) = -382.300235646 A.U. after 11 cycles + NFock= 11 Conv=0.92D-08 -V/T= 2.0167 + KE= 3.760297852661D+02 PE=-1.784698708739D+03 EE= 5.763625495284D+02 + Leave Link 502 at Sun Jun 29 23:44:17 2025, MaxMem= 104857600 cpu: 2.7 elap: 2.7 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01795 -10.01788 -10.00754 -10.00754 -10.00665 + Alpha occ. eigenvalues -- -10.00662 -10.00559 -10.00548 -9.99193 -9.99193 + Alpha occ. eigenvalues -- -0.81796 -0.75504 -0.72068 -0.70413 -0.67021 + Alpha occ. eigenvalues -- -0.58511 -0.56058 -0.53191 -0.51212 -0.46191 + Alpha occ. eigenvalues -- -0.43852 -0.41040 -0.39958 -0.39711 -0.37550 + Alpha occ. eigenvalues -- -0.35777 -0.34896 -0.33016 -0.30527 -0.29544 + Alpha occ. eigenvalues -- -0.28089 -0.26315 -0.21604 -0.19752 -0.16006 + Alpha virt. eigenvalues -- 0.04958 0.09073 0.11645 0.18147 0.28032 + Alpha virt. eigenvalues -- 0.31923 0.32955 0.36540 0.37027 0.41287 + Alpha virt. eigenvalues -- 0.41597 0.42156 0.44573 0.46877 0.49587 + Alpha virt. eigenvalues -- 0.53877 0.57055 0.58675 0.61013 0.62652 + Alpha virt. eigenvalues -- 0.64574 0.69281 0.74302 0.80623 0.81603 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.780389 0.500524 -0.029604 -0.012317 -0.029430 0.500965 + 2 C 0.500524 4.806228 0.508294 -0.029430 -0.011748 -0.031087 + 3 C -0.029604 0.508294 4.806998 0.500965 -0.031087 -0.011871 + 4 C -0.012317 -0.029430 0.500965 4.780389 0.500524 -0.029604 + 5 C -0.029430 -0.011748 -0.031087 0.500524 4.806228 0.508294 + 6 C 0.500965 -0.031087 -0.011871 -0.029604 0.508294 4.806998 + 7 H -0.025567 0.388651 -0.025124 0.001439 0.000038 0.001436 + 8 H 0.001432 -0.024991 0.388914 -0.025106 0.001426 0.000038 + 9 H 0.001439 0.000038 0.001436 -0.025567 0.388651 -0.025124 + 10 H -0.025106 0.001426 0.000038 0.001432 -0.024991 0.388914 + 11 C 0.000021 0.000837 -0.025479 0.394478 -0.027176 0.000856 + 12 C -0.000000 0.000033 -0.006226 -0.025466 0.000653 -0.000008 + 13 H -0.000001 -0.000017 0.001008 -0.024484 -0.003009 0.000007 + 14 H 0.000000 0.000000 0.000046 0.001373 -0.000015 0.000000 + 15 H -0.000001 -0.000016 -0.001933 -0.004547 0.000028 -0.000001 + 16 C 0.394478 -0.027176 0.000856 0.000021 0.000837 -0.025479 + 17 C -0.025466 0.000653 -0.000008 -0.000000 0.000033 -0.006226 + 18 H -0.024484 -0.003009 0.000007 -0.000001 -0.000017 0.001008 + 19 H 0.001373 -0.000015 0.000000 0.000000 0.000000 0.000046 + 20 H -0.004547 0.000028 -0.000001 -0.000001 -0.000016 -0.001933 + 7 8 9 10 11 12 + 1 C -0.025567 0.001432 0.001439 -0.025106 0.000021 -0.000000 + 2 C 0.388651 -0.024991 0.000038 0.001426 0.000837 0.000033 + 3 C -0.025124 0.388914 0.001436 0.000038 -0.025479 -0.006226 + 4 C 0.001439 -0.025106 -0.025567 0.001432 0.394478 -0.025466 + 5 C 0.000038 0.001426 0.388651 -0.024991 -0.027176 0.000653 + 6 C 0.001436 0.000038 -0.025124 0.388914 0.000856 -0.000008 + 7 H 0.587060 -0.003771 0.000002 -0.000035 -0.000016 0.000001 + 8 H -0.003771 0.587091 -0.000035 0.000002 -0.003921 -0.001930 + 9 H 0.000002 -0.000035 0.587060 -0.003771 -0.003911 0.000035 + 10 H -0.000035 0.000002 -0.003771 0.587091 -0.000015 0.000000 + 11 C -0.000016 -0.003921 -0.003911 -0.000015 4.802202 0.598464 + 12 C 0.000001 -0.001930 0.000035 0.000000 0.598464 4.843714 + 13 H 0.000000 0.000037 0.001003 -0.000001 0.386413 -0.025664 + 14 H -0.000000 -0.000025 -0.000002 -0.000000 -0.023489 0.386633 + 15 H 0.000005 0.001126 0.000001 0.000000 -0.023984 0.386142 + 16 C -0.003911 -0.000015 -0.000016 -0.003921 0.000000 0.000000 + 17 C 0.000035 0.000000 0.000001 -0.001930 0.000000 -0.000000 + 18 H 0.001003 -0.000001 0.000000 0.000037 -0.000000 0.000000 + 19 H -0.000002 -0.000000 -0.000000 -0.000025 -0.000000 0.000000 + 20 H 0.000001 0.000000 0.000005 0.001126 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 -0.000001 0.394478 -0.025466 -0.024484 + 2 C -0.000017 0.000000 -0.000016 -0.027176 0.000653 -0.003009 + 3 C 0.001008 0.000046 -0.001933 0.000856 -0.000008 0.000007 + 4 C -0.024484 0.001373 -0.004547 0.000021 -0.000000 -0.000001 + 5 C -0.003009 -0.000015 0.000028 0.000837 0.000033 -0.000017 + 6 C 0.000007 0.000000 -0.000001 -0.025479 -0.006226 0.001008 + 7 H 0.000000 -0.000000 0.000005 -0.003911 0.000035 0.001003 + 8 H 0.000037 -0.000025 0.001126 -0.000015 0.000000 -0.000001 + 9 H 0.001003 -0.000002 0.000001 -0.000016 0.000001 0.000000 + 10 H -0.000001 -0.000000 0.000000 -0.003921 -0.001930 0.000037 + 11 C 0.386413 -0.023489 -0.023984 0.000000 0.000000 -0.000000 + 12 C -0.025664 0.386633 0.386142 0.000000 -0.000000 0.000000 + 13 H 0.588306 -0.004408 0.002000 -0.000000 0.000000 0.000000 + 14 H -0.004408 0.585953 -0.024426 -0.000000 0.000000 -0.000000 + 15 H 0.002000 -0.024426 0.589053 0.000000 0.000000 0.000000 + 16 C -0.000000 -0.000000 0.000000 4.802202 0.598464 0.386413 + 17 C 0.000000 0.000000 0.000000 0.598464 4.843714 -0.025664 + 18 H 0.000000 -0.000000 0.000000 0.386413 -0.025664 0.588306 + 19 H -0.000000 -0.000000 0.000000 -0.023489 0.386633 -0.004408 + 20 H 0.000000 0.000000 -0.000000 -0.023984 0.386142 0.002000 + 19 20 + 1 C 0.001373 -0.004547 + 2 C -0.000015 0.000028 + 3 C 0.000000 -0.000001 + 4 C 0.000000 -0.000001 + 5 C 0.000000 -0.000016 + 6 C 0.000046 -0.001933 + 7 H -0.000002 0.000001 + 8 H -0.000000 0.000000 + 9 H -0.000000 0.000005 + 10 H -0.000025 0.001126 + 11 C -0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H -0.000000 0.000000 + 14 H -0.000000 0.000000 + 15 H 0.000000 -0.000000 + 16 C -0.023489 -0.023984 + 17 C 0.386633 0.386142 + 18 H -0.004408 0.002000 + 19 H 0.585953 -0.024426 + 20 H -0.024426 0.589053 + Mulliken charges: + 1 + 1 C -0.004097 + 2 C -0.079223 + 3 C -0.077230 + 4 C -0.004097 + 5 C -0.079223 + 6 C -0.077230 + 7 H 0.078754 + 8 H 0.079730 + 9 H 0.078754 + 10 H 0.079730 + 11 C -0.075280 + 12 C -0.156380 + 13 H 0.078811 + 14 H 0.078363 + 15 H 0.076553 + 16 C -0.075280 + 17 C -0.156380 + 18 H 0.078811 + 19 H 0.078363 + 20 H 0.076553 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004097 + 2 C -0.000469 + 3 C 0.002500 + 4 C -0.004097 + 5 C -0.000469 + 6 C 0.002500 + 11 C 0.003531 + 12 C -0.001465 + 16 C 0.003531 + 17 C -0.001465 + Electronic spatial extent (au): = 1815.7757 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.8150 YY= -50.2926 ZZ= -58.5742 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4123 YY= 2.9347 ZZ= -5.3470 + XY= -0.3354 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1664.3048 YYYY= -475.3461 ZZZZ= -47.5456 XXXY= -220.2416 + XXXZ= 0.0000 YYYX= -221.7718 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -358.9675 XXZZ= -328.1119 YYZZ= -100.7348 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -85.5625 + N-N= 4.500061382977D+02 E-N=-1.784698707706D+03 KE= 3.760297852661D+02 + Symmetry AG KE= 1.814872936475D+02 + Symmetry BG KE= 7.819651325866D+00 + Symmetry AU KE= 4.680625486732D+00 + Symmetry BU KE= 1.820422148060D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:44:17 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:17 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:17 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:18 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole = 1.77635684D-15 4.27435864D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008585255 -0.050683665 -0.000000000 + 2 6 0.019231448 0.006175509 -0.000000000 + 3 6 0.019935357 -0.001517808 -0.000000000 + 4 6 -0.008585255 0.050683665 -0.000000000 + 5 6 -0.019231448 -0.006175509 -0.000000000 + 6 6 -0.019935357 0.001517808 -0.000000000 + 7 1 -0.001339721 -0.000188912 -0.000000000 + 8 1 -0.001476456 -0.003428646 -0.000000000 + 9 1 0.001339721 0.000188912 -0.000000000 + 10 1 0.001476456 0.003428646 -0.000000000 + 11 6 -0.004645629 -0.039235131 -0.000000000 + 12 6 0.013082113 0.023341633 -0.000000000 + 13 1 -0.000334703 0.002986635 -0.000000000 + 14 1 -0.002000183 -0.001518721 -0.000000000 + 15 1 -0.002863311 0.000184742 -0.000000000 + 16 6 0.004645629 0.039235131 -0.000000000 + 17 6 -0.013082113 -0.023341633 -0.000000000 + 18 1 0.000334703 -0.002986635 -0.000000000 + 19 1 0.002000183 0.001518721 -0.000000000 + 20 1 0.002863311 -0.000184742 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050683665 RMS 0.013864267 + Leave Link 716 at Sun Jun 29 23:44:18 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.025383622 RMS 0.008118599 + Search for a local minimum. + Step number 1 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .81186D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00235 0.00235 0.01514 0.01617 0.01762 + Eigenvalues --- 0.01762 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 + Eigenvalues --- 0.22982 0.24000 0.25000 0.25000 0.28505 + Eigenvalues --- 0.28505 0.33718 0.33718 0.33720 0.33720 + Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.33875 0.42142 0.42486 0.46432 0.46472 + Eigenvalues --- 0.46477 0.46508 0.60481 0.60481 + RFO step: Lambda=-1.60768409D-02 EMin= 2.34697426D-03 + Linear search not attempted -- first point. + Maximum step size ( 0.010) exceeded in Quadratic search. + -- Step size scaled by 0.045 + Iteration 1 RMS(Cart)= 0.00419031 RMS(Int)= 0.00000458 + Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.70D-02 DCOld= 1.00D+10 DXMaxT= 1.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 1.10D-11 for atom 19. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63647 0.02403 0.00000 0.00225 0.00225 2.63872 + R2 2.63598 0.02538 0.00000 0.00237 0.00237 2.63835 + R3 2.91048 -0.01460 0.00000 -0.00218 -0.00218 2.90831 + R4 2.63562 0.01298 0.00000 0.00121 0.00121 2.63683 + R5 2.07805 -0.00121 0.00000 -0.00015 -0.00015 2.07789 + R6 2.63598 0.02538 0.00000 0.00237 0.00237 2.63835 + R7 2.07809 -0.00338 0.00000 -0.00043 -0.00043 2.07767 + R8 2.63647 0.02403 0.00000 0.00225 0.00225 2.63872 + R9 2.91048 -0.01460 0.00000 -0.00218 -0.00218 2.90831 + R10 2.63562 0.01298 0.00000 0.00121 0.00121 2.63683 + R11 2.07805 -0.00121 0.00000 -0.00015 -0.00015 2.07789 + R12 2.07809 -0.00338 0.00000 -0.00043 -0.00043 2.07767 + R13 2.50562 0.02124 0.00000 0.00154 0.00154 2.50715 + R14 2.07542 0.00100 0.00000 0.00013 0.00013 2.07554 + R15 2.07542 -0.00109 0.00000 -0.00014 -0.00014 2.07529 + R16 2.07542 -0.00283 0.00000 -0.00036 -0.00036 2.07506 + R17 2.50562 0.02124 0.00000 0.00154 0.00154 2.50715 + R18 2.07542 0.00100 0.00000 0.00013 0.00013 2.07554 + R19 2.07542 -0.00109 0.00000 -0.00014 -0.00014 2.07529 + R20 2.07542 -0.00283 0.00000 -0.00036 -0.00036 2.07506 + A1 2.09426 -0.00839 0.00000 -0.00147 -0.00147 2.09279 + A2 2.09444 -0.00683 0.00000 -0.00112 -0.00112 2.09331 + A3 2.09449 0.01522 0.00000 0.00259 0.00259 2.09708 + A4 2.09455 0.00513 0.00000 0.00091 0.00091 2.09546 + A5 2.09406 -0.00319 0.00000 -0.00062 -0.00062 2.09344 + A6 2.09458 -0.00194 0.00000 -0.00030 -0.00030 2.09428 + A7 2.09438 0.00325 0.00000 0.00056 0.00056 2.09494 + A8 2.09462 -0.00328 0.00000 -0.00070 -0.00070 2.09392 + A9 2.09419 0.00002 0.00000 0.00014 0.00014 2.09433 + A10 2.09426 -0.00839 0.00000 -0.00147 -0.00147 2.09279 + A11 2.09449 0.01522 0.00000 0.00259 0.00259 2.09708 + A12 2.09444 -0.00683 0.00000 -0.00112 -0.00112 2.09331 + A13 2.09455 0.00513 0.00000 0.00091 0.00091 2.09546 + A14 2.09406 -0.00319 0.00000 -0.00062 -0.00062 2.09344 + A15 2.09458 -0.00194 0.00000 -0.00030 -0.00030 2.09428 + A16 2.09438 0.00325 0.00000 0.00056 0.00056 2.09494 + A17 2.09419 0.00002 0.00000 0.00014 0.00014 2.09433 + A18 2.09462 -0.00328 0.00000 -0.00070 -0.00070 2.09392 + A19 2.14146 0.01729 0.00000 0.00329 0.00329 2.14475 + A20 1.99989 -0.00571 0.00000 -0.00089 -0.00089 1.99900 + A21 2.14183 -0.01159 0.00000 -0.00239 -0.00239 2.13944 + A22 2.14180 -0.00281 0.00000 -0.00072 -0.00072 2.14108 + A23 2.14183 0.00092 0.00000 0.00023 0.00023 2.14207 + A24 1.99956 0.00189 0.00000 0.00048 0.00048 2.00004 + A25 2.14146 0.01729 0.00000 0.00329 0.00329 2.14475 + A26 1.99989 -0.00571 0.00000 -0.00089 -0.00089 1.99900 + A27 2.14183 -0.01159 0.00000 -0.00239 -0.00239 2.13944 + A28 2.14180 -0.00281 0.00000 -0.00072 -0.00072 2.14108 + A29 2.14183 0.00092 0.00000 0.00023 0.00023 2.14207 + A30 1.99956 0.00189 0.00000 0.00048 0.00048 2.00004 + D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.025384 0.000450 NO + RMS Force 0.008119 0.000300 NO + Maximum Displacement 0.016984 0.001800 NO + RMS Displacement 0.004191 0.001200 NO + Predicted change in Energy=-7.061702D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:18 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.276688 -1.369092 0.000000 + 2 6 0 1.322776 -0.444167 0.000000 + 3 6 0 1.046466 0.923554 0.000000 + 4 6 0 -0.276688 1.369092 0.000000 + 5 6 0 -1.322776 0.444167 0.000000 + 6 6 0 -1.046466 -0.923554 0.000000 + 7 1 0 2.365088 -0.794381 0.000000 + 8 1 0 1.871253 1.650551 0.000000 + 9 1 0 -2.365088 0.794381 0.000000 + 10 1 0 -1.871253 -1.650551 0.000000 + 11 6 0 -0.584685 2.876968 0.000000 + 12 6 0 0.362750 3.805717 0.000000 + 13 1 0 -1.654909 3.123847 0.000000 + 14 1 0 0.139028 4.880881 0.000000 + 15 1 0 1.433369 3.561708 0.000000 + 16 6 0 0.584685 -2.876968 0.000000 + 17 6 0 -0.362750 -3.805717 0.000000 + 18 1 0 1.654909 -3.123847 0.000000 + 19 1 0 -0.139028 -4.880881 0.000000 + 20 1 0 -1.433369 -3.561708 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396348 0.000000 + 3 C 2.418426 1.395352 0.000000 + 4 C 2.793543 2.417891 1.396152 0.000000 + 5 C 2.417891 2.790714 2.417255 1.396348 0.000000 + 6 C 1.396152 2.417255 2.791446 2.418426 1.395352 + 7 H 2.166034 1.099574 2.165656 3.414615 3.890288 + 8 H 3.414803 2.165333 1.099453 2.166303 3.414262 + 9 H 3.414615 3.890288 3.413998 2.166034 1.099574 + 10 H 2.166303 3.414262 3.890899 3.414803 2.165333 + 11 C 4.332550 3.829927 2.544892 1.539009 2.542302 + 12 C 5.175525 4.356967 2.962149 2.519131 3.760455 + 13 H 4.890559 4.647293 3.484065 2.231290 2.700184 + 14 H 6.251489 5.455034 4.060034 3.536309 4.671328 + 15 H 5.064652 4.007401 2.666374 2.780622 4.161178 + 16 C 1.539009 2.542302 3.828473 4.332550 3.829927 + 17 C 2.519131 3.760455 4.934764 5.175525 4.356967 + 18 H 2.231290 2.700184 4.092879 4.890559 4.647293 + 19 H 3.536309 4.671328 5.924261 6.251489 5.455034 + 20 H 2.780622 4.161178 5.125150 5.064652 4.007401 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413998 0.000000 + 8 H 3.890899 2.494306 0.000000 + 9 H 2.165656 4.989862 4.321991 0.000000 + 10 H 1.099453 4.321991 4.990352 2.494306 0.000000 + 11 C 3.828473 4.709560 2.745128 2.739891 4.706769 + 12 C 4.934764 5.016997 2.630651 4.063157 5.895899 + 13 H 4.092879 5.613633 3.821572 2.435316 4.779296 + 14 H 5.924261 6.096223 3.665466 4.792711 6.833800 + 15 H 5.125150 4.454617 1.960680 4.699614 6.171561 + 16 C 2.544892 2.739891 4.706769 4.709560 2.745128 + 17 C 2.962149 4.063157 5.895899 5.016997 2.630651 + 18 H 3.484065 2.435316 4.779296 5.613633 3.821572 + 19 H 4.060034 4.792711 6.833800 6.096223 3.665466 + 20 H 2.666374 4.699614 6.171561 4.454617 1.960680 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.326728 0.000000 + 13 H 1.098330 2.129764 0.000000 + 14 H 2.130594 1.098194 2.511051 0.000000 + 15 H 2.131059 1.098074 3.119164 1.848117 0.000000 + 16 C 5.871558 6.686369 6.405119 7.770639 6.494368 + 17 C 6.686369 7.645932 7.049009 8.701078 7.583205 + 18 H 6.405119 7.049009 7.070259 8.146997 6.689224 + 19 H 7.770639 8.701078 8.146997 9.765721 8.587767 + 20 H 6.494368 7.583205 6.689224 8.587767 7.678623 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.326728 0.000000 + 18 H 1.098330 2.129764 0.000000 + 19 H 2.130594 1.098194 2.511051 0.000000 + 20 H 2.131059 1.098074 3.119164 1.848117 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 3.38D-03 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.209213 0.699125 0.000000 + 2 6 0 -0.001179 1.395357 0.000000 + 3 6 0 -1.209213 0.697028 0.000000 + 4 6 0 -1.209213 -0.699125 0.000000 + 5 6 0 0.001179 -1.395357 0.000000 + 6 6 0 1.209213 -0.697028 0.000000 + 7 1 0 -0.001897 2.494930 0.000000 + 8 1 0 -2.161403 1.246692 0.000000 + 9 1 0 0.001897 -2.494930 0.000000 + 10 1 0 2.161403 -1.246692 0.000000 + 11 6 0 -2.539961 -1.472208 0.000000 + 12 6 0 -3.722495 -0.870691 0.000000 + 13 1 0 -2.432404 -2.565259 0.000000 + 14 1 0 -4.670050 -1.425821 0.000000 + 15 1 0 -3.832898 0.221818 0.000000 + 16 6 0 2.539961 1.472208 0.000000 + 17 6 0 3.722495 0.870691 0.000000 + 18 1 0 2.432404 2.565259 0.000000 + 19 1 0 4.670050 1.425821 0.000000 + 20 1 0 3.832898 -0.221818 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6158255 0.7053595 0.6118592 + Leave Link 202 at Sun Jun 29 23:44:18 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 449.7407866499 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:18 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.72D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:19 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:19 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + Initial guess from the checkpoint file: "dvb_gopt_qchem_unconverged.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000000 -0.000000 -0.001073 Ang= -0.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Jun 29 23:44:19 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -382.300922901577 + DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.300922901577 IErMin= 1 ErrMin= 2.86D-04 + ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-06 BMatP= 7.38D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=9.74D-05 MaxDP=1.02D-03 OVMax= 4.74D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -382.300937956885 Delta-E= -0.000015055308 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.300937956885 IErMin= 2 ErrMin= 2.50D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 7.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.688D-01 0.107D+01 + Coeff: -0.688D-01 0.107D+01 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.03D-05 MaxDP=9.36D-05 DE=-1.51D-05 OVMax= 6.58D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -382.300938046585 Delta-E= -0.000000089700 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.300938046585 IErMin= 3 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 5.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.356D-01 0.512D+00 0.523D+00 + Coeff: -0.356D-01 0.512D+00 0.523D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=6.30D-05 DE=-8.97D-08 OVMax= 3.10D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -382.300938070333 Delta-E= -0.000000023748 Rises=F Damp=F + DIIS: error= 6.16D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.300938070333 IErMin= 4 ErrMin= 6.16D-06 + ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 2.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-01 0.143D+00 0.260D+00 0.608D+00 + Coeff: -0.106D-01 0.143D+00 0.260D+00 0.608D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=2.84D-05 DE=-2.37D-08 OVMax= 2.18D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -382.300938072250 Delta-E= -0.000000001917 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.300938072250 IErMin= 5 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-02 0.148D-01 0.793D-01 0.351D+00 0.556D+00 + Coeff: -0.140D-02 0.148D-01 0.793D-01 0.351D+00 0.556D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=4.43D-07 MaxDP=9.52D-06 DE=-1.92D-09 OVMax= 9.95D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -382.300938072677 Delta-E= -0.000000000428 Rises=F Damp=F + DIIS: error= 6.05D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.300938072677 IErMin= 6 ErrMin= 6.05D-07 + ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 3.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-04-0.136D-02 0.234D-01 0.136D+00 0.280D+00 0.562D+00 + Coeff: -0.413D-04-0.136D-02 0.234D-01 0.136D+00 0.280D+00 0.562D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=9.65D-08 MaxDP=1.44D-06 DE=-4.28D-10 OVMax= 1.89D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -382.300938072697 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 9.68D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.300938072697 IErMin= 7 ErrMin= 9.68D-08 + ErrMax= 9.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 1.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-03-0.209D-02 0.242D-02 0.233D-01 0.655D-01 0.218D+00 + Coeff-Com: 0.693D+00 + Coeff: 0.124D-03-0.209D-02 0.242D-02 0.233D-01 0.655D-01 0.218D+00 + Coeff: 0.693D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=2.02D-08 MaxDP=2.11D-07 DE=-2.00D-11 OVMax= 2.85D-08 + + Cycle 8 Pass 1 IDiag 1: + E= -382.300938072698 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 8.96D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -382.300938072698 IErMin= 8 ErrMin= 8.96D-09 + ErrMax= 8.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-15 BMatP= 6.53D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D-04-0.332D-03-0.350D-03-0.481D-03 0.175D-02 0.204D-01 + Coeff-Com: 0.119D+00 0.860D+00 + Coeff: 0.239D-04-0.332D-03-0.350D-03-0.481D-03 0.175D-02 0.204D-01 + Coeff: 0.119D+00 0.860D+00 + Gap= 0.209 Goal= None Shift= 0.000 + RMSDP=2.81D-09 MaxDP=3.12D-08 DE=-3.41D-13 OVMax= 4.49D-08 + + SCF Done: E(RB3LYP) = -382.300938073 A.U. after 8 cycles + NFock= 8 Conv=0.28D-08 -V/T= 2.0167 + KE= 3.760178113281D+02 PE=-1.784163458052D+03 EE= 5.761039220016D+02 + Leave Link 502 at Sun Jun 29 23:44:22 2025, MaxMem= 104857600 cpu: 3.0 elap: 3.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:22 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:22 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:23 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole =-9.76996262D-15-9.54791801D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008148441 -0.048809961 -0.000000000 + 2 6 0.018163008 0.006141759 -0.000000000 + 3 6 0.018853399 -0.001740854 -0.000000000 + 4 6 -0.008148441 0.048809961 -0.000000000 + 5 6 -0.018163008 -0.006141759 -0.000000000 + 6 6 -0.018853399 0.001740854 -0.000000000 + 7 1 -0.001255846 -0.000184627 -0.000000000 + 8 1 -0.001358936 -0.003117818 -0.000000000 + 9 1 0.001255846 0.000184627 -0.000000000 + 10 1 0.001358936 0.003117818 -0.000000000 + 11 6 -0.004211632 -0.037962018 -0.000000000 + 12 6 0.012377498 0.022280110 -0.000000000 + 13 1 -0.000335194 0.002926696 -0.000000000 + 14 1 -0.001976709 -0.001482070 -0.000000000 + 15 1 -0.002648403 0.000031463 -0.000000000 + 16 6 0.004211632 0.037962018 -0.000000000 + 17 6 -0.012377498 -0.022280110 -0.000000000 + 18 1 0.000335194 -0.002926696 -0.000000000 + 19 1 0.001976709 0.001482070 -0.000000000 + 20 1 0.002648403 -0.000031463 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.048809961 RMS 0.013314579 + Leave Link 716 at Sun Jun 29 23:44:23 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.023990149 RMS 0.007692692 + Search for a local minimum. + Step number 2 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .76927D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -7.02D-04 DEPred=-7.06D-04 R= 9.95D-01 + TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.6818D-02 3.0000D-02 + Trust test= 9.95D-01 RLast= 1.00D-02 DXMaxT set to 5.00D-02 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01513 0.01617 0.01760 + Eigenvalues --- 0.01760 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15378 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16103 0.21987 0.22000 0.22643 + Eigenvalues --- 0.22980 0.23237 0.24872 0.25000 0.28505 + Eigenvalues --- 0.29785 0.33718 0.33719 0.33720 0.33805 + Eigenvalues --- 0.33862 0.33875 0.33875 0.33875 0.33875 + Eigenvalues --- 0.34360 0.42142 0.42496 0.45939 0.46472 + Eigenvalues --- 0.46473 0.53828 0.60481 0.64229 + RFO step: Lambda=-1.53545292D-03 EMin= 2.34697426D-03 + Quartic linear search produced a step of 2.00000. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.699 + Iteration 1 RMS(Cart)= 0.01173857 RMS(Int)= 0.00005015 + Iteration 2 RMS(Cart)= 0.00008826 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 4.00D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 1.01D-10 for atom 14. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63872 0.02286 0.00449 0.01148 0.01597 2.65468 + R2 2.63835 0.02399 0.00474 0.01143 0.01617 2.65452 + R3 2.90831 -0.01456 -0.00435 -0.00421 -0.00856 2.89975 + R4 2.63683 0.01209 0.00242 0.00507 0.00749 2.64432 + R5 2.07789 -0.00113 -0.00031 -0.00016 -0.00047 2.07743 + R6 2.63835 0.02399 0.00474 0.01143 0.01617 2.65452 + R7 2.07767 -0.00308 -0.00086 0.00003 -0.00083 2.07684 + R8 2.63872 0.02286 0.00449 0.01148 0.01597 2.65468 + R9 2.90831 -0.01456 -0.00435 -0.00421 -0.00856 2.89975 + R10 2.63683 0.01209 0.00242 0.00507 0.00749 2.64432 + R11 2.07789 -0.00113 -0.00031 -0.00016 -0.00047 2.07743 + R12 2.07767 -0.00308 -0.00086 0.00003 -0.00083 2.07684 + R13 2.50715 0.02012 0.00307 0.01064 0.01371 2.52087 + R14 2.07554 0.00098 0.00025 0.00044 0.00070 2.07624 + R15 2.07529 -0.00105 -0.00028 -0.00034 -0.00061 2.07467 + R16 2.07506 -0.00259 -0.00072 -0.00004 -0.00076 2.07430 + R17 2.50715 0.02012 0.00307 0.01064 0.01371 2.52087 + R18 2.07554 0.00098 0.00025 0.00044 0.00070 2.07624 + R19 2.07529 -0.00105 -0.00028 -0.00034 -0.00061 2.07467 + R20 2.07506 -0.00259 -0.00072 -0.00004 -0.00076 2.07430 + A1 2.09279 -0.00795 -0.00294 0.00464 0.00170 2.09449 + A2 2.09331 -0.00630 -0.00225 0.00375 0.00150 2.09481 + A3 2.09708 0.01425 0.00519 -0.00839 -0.00320 2.09389 + A4 2.09546 0.00487 0.00183 -0.00315 -0.00132 2.09414 + A5 2.09344 -0.00303 -0.00123 0.00337 0.00214 2.09558 + A6 2.09428 -0.00184 -0.00059 -0.00022 -0.00082 2.09347 + A7 2.09494 0.00308 0.00111 -0.00149 -0.00038 2.09456 + A8 2.09392 -0.00304 -0.00140 0.00643 0.00503 2.09895 + A9 2.09433 -0.00005 0.00028 -0.00494 -0.00466 2.08967 + A10 2.09279 -0.00795 -0.00294 0.00464 0.00170 2.09449 + A11 2.09708 0.01425 0.00519 -0.00839 -0.00320 2.09389 + A12 2.09331 -0.00630 -0.00225 0.00375 0.00150 2.09481 + A13 2.09546 0.00487 0.00183 -0.00315 -0.00132 2.09414 + A14 2.09344 -0.00303 -0.00123 0.00337 0.00214 2.09558 + A15 2.09428 -0.00184 -0.00059 -0.00022 -0.00082 2.09347 + A16 2.09494 0.00308 0.00111 -0.00149 -0.00038 2.09456 + A17 2.09433 -0.00005 0.00028 -0.00494 -0.00466 2.08967 + A18 2.09392 -0.00304 -0.00140 0.00643 0.00503 2.09895 + A19 2.14475 0.01619 0.00657 -0.01714 -0.01057 2.13418 + A20 1.99900 -0.00522 -0.00179 0.00121 -0.00058 1.99842 + A21 2.13944 -0.01098 -0.00479 0.01593 0.01114 2.15058 + A22 2.14108 -0.00271 -0.00143 0.00758 0.00615 2.14723 + A23 2.14207 0.00078 0.00047 -0.00393 -0.00347 2.13860 + A24 2.00004 0.00193 0.00096 -0.00365 -0.00268 1.99735 + A25 2.14475 0.01619 0.00657 -0.01714 -0.01057 2.13418 + A26 1.99900 -0.00522 -0.00179 0.00121 -0.00058 1.99842 + A27 2.13944 -0.01098 -0.00479 0.01593 0.01114 2.15058 + A28 2.14108 -0.00271 -0.00143 0.00758 0.00615 2.14723 + A29 2.14207 0.00078 0.00047 -0.00393 -0.00347 2.13860 + A30 2.00004 0.00193 0.00096 -0.00365 -0.00268 1.99735 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.023990 0.000450 NO + RMS Force 0.007693 0.000300 NO + Maximum Displacement 0.040031 0.001800 NO + RMS Displacement 0.011776 0.001200 NO + Predicted change in Energy=-1.228513D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:23 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.283611 -1.372993 0.000000 + 2 6 0 1.333073 -0.439136 0.000000 + 3 6 0 1.049819 0.931210 0.000000 + 4 6 0 -0.283611 1.372993 0.000000 + 5 6 0 -1.333073 0.439136 0.000000 + 6 6 0 -1.049819 -0.931210 0.000000 + 7 1 0 2.376994 -0.783734 0.000000 + 8 1 0 1.867319 1.665737 0.000000 + 9 1 0 -2.376994 0.783734 0.000000 + 10 1 0 -1.867319 -1.665737 0.000000 + 11 6 0 -0.593214 2.875915 0.000000 + 12 6 0 0.367673 3.801233 0.000000 + 13 1 0 -1.664350 3.120468 0.000000 + 14 1 0 0.160211 4.879321 0.000000 + 15 1 0 1.434805 3.544102 0.000000 + 16 6 0 0.593214 -2.875915 0.000000 + 17 6 0 -0.367673 -3.801233 0.000000 + 18 1 0 1.664350 -3.120468 0.000000 + 19 1 0 -0.160211 -4.879321 0.000000 + 20 1 0 -1.434805 -3.544102 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.404799 0.000000 + 3 C 2.428255 1.399315 0.000000 + 4 C 2.803957 2.428473 1.404709 0.000000 + 5 C 2.428473 2.807081 2.433169 1.404799 0.000000 + 6 C 1.404709 2.433169 2.806615 2.428255 1.399315 + 7 H 2.174737 1.099326 2.168508 3.424951 3.906407 + 8 H 3.426661 2.171614 1.099016 2.170760 3.427398 + 9 H 3.424951 3.906407 3.429985 2.174737 1.099326 + 10 H 2.170760 3.427398 3.905615 3.426661 2.171614 + 11 C 4.338437 3.834077 2.545866 1.534480 2.546621 + 12 C 5.174908 4.348877 2.949975 2.514065 3.767789 + 13 H 4.897524 4.653529 3.487057 2.227131 2.701719 + 14 H 6.253532 5.446246 4.047096 3.534306 4.684564 + 15 H 5.050056 3.984537 2.641102 2.768875 4.159563 + 16 C 1.534480 2.546621 3.834408 4.338437 3.834077 + 17 C 2.514065 3.767789 4.940172 5.174908 4.348877 + 18 H 2.227131 2.701719 4.098017 4.897524 4.653529 + 19 H 3.534306 4.684564 5.935187 6.253532 5.446246 + 20 H 2.768875 4.159563 5.118767 5.050056 3.984537 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.429985 0.000000 + 8 H 3.905615 2.501934 0.000000 + 9 H 2.168508 5.005733 4.334988 0.000000 + 10 H 1.099016 4.334988 5.004621 2.501934 0.000000 + 11 C 3.834408 4.713297 2.742035 2.749380 4.716984 + 12 C 4.940172 5.005926 2.609460 4.079031 5.906178 + 13 H 4.098017 5.619187 3.819546 2.442988 4.790507 + 14 H 5.935187 6.081474 3.638866 4.817805 6.851910 + 15 H 5.118767 4.429209 1.927518 4.706320 6.168180 + 16 C 2.545866 2.749380 4.716984 4.713297 2.742035 + 17 C 2.949975 4.079031 5.906178 5.005926 2.609460 + 18 H 3.487057 2.442988 4.790507 5.619187 3.819546 + 19 H 4.047096 4.817805 6.851910 6.081474 3.638866 + 20 H 2.641102 4.706320 6.168180 4.429209 1.927518 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.333985 0.000000 + 13 H 1.098698 2.143025 0.000000 + 14 H 2.140394 1.097868 2.534282 0.000000 + 15 H 2.135260 1.097673 3.127974 1.845914 0.000000 + 16 C 5.872917 6.680956 6.407278 7.767315 6.474943 + 17 C 6.680956 7.637946 7.042110 8.696590 7.563258 + 18 H 6.407278 7.042110 7.073156 8.139967 6.668523 + 19 H 7.767315 8.696590 8.139967 9.763902 8.573106 + 20 H 6.474943 7.563258 6.668523 8.573106 7.647045 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.333985 0.000000 + 18 H 1.098698 2.143025 0.000000 + 19 H 2.140394 1.097868 2.534282 0.000000 + 20 H 2.135260 1.097673 3.127974 1.845914 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 1.41D+00 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000186 1.401979 0.000000 + 2 6 0 -1.216585 0.699891 0.000000 + 3 6 0 -1.216585 -0.699424 0.000000 + 4 6 0 -0.000186 -1.401979 0.000000 + 5 6 0 1.216585 -0.699891 0.000000 + 6 6 0 1.216585 0.699424 0.000000 + 7 1 0 -2.169140 1.248669 0.000000 + 8 1 0 -2.165846 -1.253263 0.000000 + 9 1 0 2.169140 -1.248669 0.000000 + 10 1 0 2.165846 1.253263 0.000000 + 11 6 0 -0.001220 -2.936458 0.000000 + 12 6 0 -1.129521 -3.648114 0.000000 + 13 1 0 0.998238 -3.392772 0.000000 + 14 1 0 -1.144585 -4.745879 0.000000 + 15 1 0 -2.122512 -3.180294 0.000000 + 16 6 0 0.001220 2.936458 0.000000 + 17 6 0 1.129521 3.648114 0.000000 + 18 1 0 -0.998238 3.392772 0.000000 + 19 1 0 1.144585 4.745879 0.000000 + 20 1 0 2.122512 3.180294 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5569332 0.7060808 0.6113537 + Leave Link 202 at Sun Jun 29 23:44:23 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 448.8799463237 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:23 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.75D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:23 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:23 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + Initial guess from the checkpoint file: "dvb_gopt_qchem_unconverged.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.867127 0.000000 0.000000 -0.498086 Ang= -59.75 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -382.198727715477 + Leave Link 401 at Sun Jun 29 23:44:23 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.301896295756 + DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.301896295756 IErMin= 1 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-05 BMatP= 8.74D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.204 Goal= None Shift= 0.000 + GapD= 0.204 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=3.20D-04 MaxDP=3.32D-03 OVMax= 3.16D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.302052714136 Delta-E= -0.000156418380 Rises=F Damp=F + DIIS: error= 1.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.302052714136 IErMin= 2 ErrMin= 1.45D-04 + ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 8.74D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 + Coeff-Com: -0.319D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.319D-01 0.103D+01 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=5.79D-05 MaxDP=8.57D-04 DE=-1.56D-04 OVMax= 1.94D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -382.302052849886 Delta-E= -0.000000135749 Rises=F Damp=F + DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.302052849886 IErMin= 2 ErrMin= 1.45D-04 + ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.47D-06 + IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 + Coeff-Com: -0.307D-01 0.569D+00 0.462D+00 + Coeff-En: 0.000D+00 0.482D+00 0.518D+00 + Coeff: -0.128D-01 0.518D+00 0.495D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.55D-05 MaxDP=8.16D-04 DE=-1.36D-07 OVMax= 6.55D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -382.302054867170 Delta-E= -0.000002017284 Rises=F Damp=F + DIIS: error= 7.88D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.302054867170 IErMin= 4 ErrMin= 7.88D-05 + ErrMax= 7.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 1.47D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-01 0.204D+00 0.301D+00 0.509D+00 + Coeff: -0.134D-01 0.204D+00 0.301D+00 0.509D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=2.82D-04 DE=-2.02D-06 OVMax= 2.09D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.302055174680 Delta-E= -0.000000307510 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.302055174680 IErMin= 5 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 2.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D-02 0.354D-01 0.884D-01 0.230D+00 0.649D+00 + Coeff: -0.307D-02 0.354D-01 0.884D-01 0.230D+00 0.649D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=3.33D-05 DE=-3.08D-07 OVMax= 3.24D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -382.302034300798 Delta-E= 0.000020873882 Rises=F Damp=F + DIIS: error= 3.68D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.302034300798 IErMin= 1 ErrMin= 3.68D-06 + ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-10 BMatP= 8.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=3.33D-05 DE= 2.09D-05 OVMax= 1.55D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -382.302034300599 Delta-E= 0.000000000199 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -382.302034300798 IErMin= 1 ErrMin= 3.68D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 8.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.530D+00 0.470D+00 + Coeff: 0.530D+00 0.470D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=7.12D-07 MaxDP=1.27D-05 DE= 1.99D-10 OVMax= 1.18D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -382.302034301922 Delta-E= -0.000000001323 Rises=F Damp=F + DIIS: error= 5.33D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.302034301922 IErMin= 3 ErrMin= 5.33D-07 + ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 8.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D+00 0.174D+00 0.679D+00 + Coeff: 0.147D+00 0.174D+00 0.679D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.20D-07 MaxDP=2.54D-06 DE=-1.32D-09 OVMax= 1.53D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.302034301934 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 3.89D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.302034301934 IErMin= 4 ErrMin= 3.89D-07 + ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 1.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.318D-01 0.568D-01 0.406D+00 0.505D+00 + Coeff: 0.318D-01 0.568D-01 0.406D+00 0.505D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=5.55D-08 MaxDP=1.40D-06 DE=-1.19D-11 OVMax= 1.29D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.302034301941 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 8.47D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.302034301941 IErMin= 5 ErrMin= 8.47D-08 + ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 5.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.868D-02 0.811D-03 0.960D-01 0.256D+00 0.656D+00 + Coeff: -0.868D-02 0.811D-03 0.960D-01 0.256D+00 0.656D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.54D-07 DE=-7.16D-12 OVMax= 1.49D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.302034301941 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 8.66D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.302034301941 IErMin= 6 ErrMin= 8.66D-09 + ErrMax= 8.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 3.75D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.303D-02-0.153D-03 0.259D-01 0.761D-01 0.210D+00 0.691D+00 + Coeff: -0.303D-02-0.153D-03 0.259D-01 0.761D-01 0.210D+00 0.691D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.62D-09 MaxDP=3.08D-08 DE=-1.14D-13 OVMax= 9.62D-09 + + SCF Done: E(RB3LYP) = -382.302034302 A.U. after 11 cycles + NFock= 11 Conv=0.16D-08 -V/T= 2.0169 + KE= 3.759419292213D+02 PE=-1.782441744966D+03 EE= 5.753178351194D+02 + Leave Link 502 at Sun Jun 29 23:44:27 2025, MaxMem= 104857600 cpu: 3.1 elap: 3.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:27 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:27 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:27 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole = 3.55271368D-15 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.006464275 -0.038892718 -0.000000000 + 2 6 0.010057110 0.006020756 -0.000000000 + 3 6 0.010426834 -0.004628797 -0.000000000 + 4 6 -0.006464275 0.038892718 -0.000000000 + 5 6 -0.010057110 -0.006020756 -0.000000000 + 6 6 -0.010426834 0.004628797 -0.000000000 + 7 1 -0.001120387 -0.000645115 -0.000000000 + 8 1 -0.000767748 -0.003627311 -0.000000000 + 9 1 0.001120387 0.000645115 -0.000000000 + 10 1 0.000767748 0.003627311 -0.000000000 + 11 6 0.002814637 -0.030695424 -0.000000000 + 12 6 0.005018611 0.016654033 -0.000000000 + 13 1 0.000303239 0.003944832 -0.000000000 + 14 1 -0.002743445 -0.001309575 -0.000000000 + 15 1 -0.002605430 0.000082143 -0.000000000 + 16 6 -0.002814637 0.030695424 -0.000000000 + 17 6 -0.005018611 -0.016654033 -0.000000000 + 18 1 -0.000303239 -0.003944832 -0.000000000 + 19 1 0.002743445 0.001309575 -0.000000000 + 20 1 0.002605430 -0.000082143 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038892718 RMS 0.010200903 + Leave Link 716 at Sun Jun 29 23:44:27 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019688935 RMS 0.006455731 + Search for a local minimum. + Step number 3 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .64557D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.10D-03 DEPred=-1.23D-03 R= 8.92D-01 + TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 8.4090D-02 1.4690D-01 + Trust test= 8.92D-01 RLast= 4.90D-02 DXMaxT set to 8.41D-02 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01515 0.01617 0.01771 + Eigenvalues --- 0.01771 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.15259 0.15940 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16068 0.21989 0.22000 0.22693 + Eigenvalues --- 0.22979 0.23019 0.24938 0.25000 0.28505 + Eigenvalues --- 0.33108 0.33718 0.33720 0.33723 0.33815 + Eigenvalues --- 0.33874 0.33875 0.33875 0.33875 0.33882 + Eigenvalues --- 0.38348 0.42192 0.42515 0.45902 0.46472 + Eigenvalues --- 0.46991 0.53402 0.60481 0.64885 + RFO step: Lambda=-1.17483772D-02 EMin= 2.34697426D-03 + Quartic linear search produced a step of 0.45101. + Maximum step size ( 0.084) exceeded in Quadratic search. + -- Step size scaled by 0.396 + Iteration 1 RMS(Cart)= 0.02744730 RMS(Int)= 0.00024026 + Iteration 2 RMS(Cart)= 0.00031825 RMS(Int)= 0.00000002 + Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 2.73D-10 for atom 14. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65468 0.01378 0.00720 0.00946 0.01666 2.67134 + R2 2.65452 0.01536 0.00729 0.00935 0.01664 2.67116 + R3 2.89975 -0.01165 -0.00386 -0.02646 -0.03032 2.86943 + R4 2.64432 0.00712 0.00338 0.00155 0.00492 2.64925 + R5 2.07743 -0.00086 -0.00021 -0.00050 -0.00071 2.07671 + R6 2.65452 0.01536 0.00729 0.00935 0.01664 2.67116 + R7 2.07684 -0.00300 -0.00037 -0.00138 -0.00175 2.07509 + R8 2.65468 0.01378 0.00720 0.00946 0.01666 2.67134 + R9 2.89975 -0.01165 -0.00386 -0.02646 -0.03032 2.86943 + R10 2.64432 0.00712 0.00338 0.00155 0.00492 2.64925 + R11 2.07743 -0.00086 -0.00021 -0.00050 -0.00071 2.07671 + R12 2.07684 -0.00300 -0.00037 -0.00138 -0.00175 2.07509 + R13 2.52087 0.01046 0.00619 0.00465 0.01084 2.53170 + R14 2.07624 0.00058 0.00031 0.00095 0.00127 2.07751 + R15 2.07467 -0.00077 -0.00028 -0.00094 -0.00122 2.07346 + R16 2.07430 -0.00255 -0.00034 -0.00137 -0.00171 2.07259 + R17 2.52087 0.01046 0.00619 0.00465 0.01084 2.53170 + R18 2.07624 0.00058 0.00031 0.00095 0.00127 2.07751 + R19 2.07467 -0.00077 -0.00028 -0.00094 -0.00122 2.07346 + R20 2.07430 -0.00255 -0.00034 -0.00137 -0.00171 2.07259 + A1 2.09449 -0.00926 0.00077 -0.01457 -0.01380 2.08068 + A2 2.09481 -0.00746 0.00068 -0.00752 -0.00684 2.08797 + A3 2.09389 0.01672 -0.00144 0.02209 0.02065 2.11453 + A4 2.09414 0.00568 -0.00060 0.00904 0.00845 2.10259 + A5 2.09558 -0.00384 0.00096 -0.00711 -0.00615 2.08943 + A6 2.09347 -0.00184 -0.00037 -0.00193 -0.00230 2.09117 + A7 2.09456 0.00357 -0.00017 0.00553 0.00536 2.09992 + A8 2.09895 -0.00405 0.00227 -0.00552 -0.00325 2.09570 + A9 2.08967 0.00048 -0.00210 -0.00001 -0.00211 2.08757 + A10 2.09449 -0.00926 0.00077 -0.01457 -0.01380 2.08068 + A11 2.09389 0.01672 -0.00144 0.02209 0.02065 2.11453 + A12 2.09481 -0.00746 0.00068 -0.00752 -0.00684 2.08797 + A13 2.09414 0.00568 -0.00060 0.00904 0.00845 2.10259 + A14 2.09558 -0.00384 0.00096 -0.00711 -0.00615 2.08943 + A15 2.09347 -0.00184 -0.00037 -0.00193 -0.00230 2.09117 + A16 2.09456 0.00357 -0.00017 0.00553 0.00536 2.09992 + A17 2.08967 0.00048 -0.00210 -0.00001 -0.00211 2.08757 + A18 2.09895 -0.00405 0.00227 -0.00552 -0.00325 2.09570 + A19 2.13418 0.01969 -0.00477 0.02821 0.02344 2.15762 + A20 1.99842 -0.00578 -0.00026 -0.00192 -0.00218 1.99624 + A21 2.15058 -0.01391 0.00503 -0.02629 -0.02127 2.12932 + A22 2.14723 -0.00370 0.00277 -0.00945 -0.00668 2.14055 + A23 2.13860 0.00130 -0.00156 -0.00029 -0.00185 2.13675 + A24 1.99735 0.00240 -0.00121 0.00973 0.00852 2.00588 + A25 2.13418 0.01969 -0.00477 0.02821 0.02344 2.15762 + A26 1.99842 -0.00578 -0.00026 -0.00192 -0.00218 1.99624 + A27 2.15058 -0.01391 0.00503 -0.02629 -0.02127 2.12932 + A28 2.14723 -0.00370 0.00277 -0.00945 -0.00668 2.14055 + A29 2.13860 0.00130 -0.00156 -0.00029 -0.00185 2.13675 + A30 1.99735 0.00240 -0.00121 0.00973 0.00852 2.00588 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.019689 0.000450 NO + RMS Force 0.006456 0.000300 NO + Maximum Displacement 0.103519 0.001800 NO + RMS Displacement 0.027451 0.001200 NO + Predicted change in Energy=-3.886950D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.269208 -1.390296 0.000000 + 2 6 0 1.329720 -0.455619 0.000000 + 3 6 0 1.064099 0.920908 0.000000 + 4 6 0 -0.269208 1.390296 0.000000 + 5 6 0 -1.329720 0.455619 0.000000 + 6 6 0 -1.064099 -0.920908 0.000000 + 7 1 0 2.369462 -0.811465 0.000000 + 8 1 0 1.892881 1.641272 0.000000 + 9 1 0 -2.369462 0.811465 0.000000 + 10 1 0 -1.892881 -1.641272 0.000000 + 11 6 0 -0.578669 2.876864 0.000000 + 12 6 0 0.362316 3.830486 0.000000 + 13 1 0 -1.651491 3.117000 0.000000 + 14 1 0 0.120394 4.900709 0.000000 + 15 1 0 1.434352 3.598882 0.000000 + 16 6 0 0.578669 -2.876864 0.000000 + 17 6 0 -0.362316 -3.830486 0.000000 + 18 1 0 1.651491 -3.117000 0.000000 + 19 1 0 -0.120394 -4.900709 0.000000 + 20 1 0 -1.434352 -3.598882 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.413615 0.000000 + 3 C 2.444078 1.401920 0.000000 + 4 C 2.832240 2.442124 1.413517 0.000000 + 5 C 2.442124 2.811222 2.438618 1.413615 0.000000 + 6 C 1.413517 2.438618 2.814518 2.444078 1.401920 + 7 H 2.178557 1.098950 2.169122 3.436616 3.910172 + 8 H 3.439000 2.171198 1.098091 2.176606 3.433792 + 9 H 3.436616 3.910172 3.435304 2.178557 1.098950 + 10 H 2.176606 3.433792 3.912607 3.439000 2.171198 + 11 C 4.350580 3.840233 2.554300 1.518437 2.535055 + 12 C 5.221612 4.393924 2.993016 2.520585 3.775277 + 13 H 4.899469 4.653087 3.492456 2.211835 2.680762 + 14 H 6.292765 5.491149 4.090158 3.531967 4.675645 + 15 H 5.123423 4.055851 2.703448 2.789259 4.185713 + 16 C 1.518437 2.535055 3.828670 4.350580 3.840233 + 17 C 2.520585 3.775277 4.960888 5.221612 4.393924 + 18 H 2.211835 2.680762 4.080408 4.899469 4.653087 + 19 H 3.531967 4.675645 5.940896 6.292765 5.491149 + 20 H 2.789259 4.185713 5.164374 5.123423 4.055851 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.435304 0.000000 + 8 H 3.912607 2.498609 0.000000 + 9 H 2.169122 5.009121 4.342366 0.000000 + 10 H 1.098091 4.342366 5.010697 2.498609 0.000000 + 11 C 3.828670 4.721784 2.763195 2.733645 4.705391 + 12 C 4.960888 5.057306 2.671196 4.071498 5.918281 + 13 H 4.080408 5.621467 3.839315 2.414741 4.764391 + 14 H 5.940896 6.138993 3.710207 4.787619 6.844764 + 15 H 5.164374 4.508392 2.010594 4.715792 6.207229 + 16 C 2.554300 2.733645 4.705391 4.721784 2.763195 + 17 C 2.993016 4.071498 5.918281 5.057306 2.671196 + 18 H 3.492456 2.414741 4.764391 5.621467 3.839315 + 19 H 4.090158 4.787619 6.844764 6.138993 3.710207 + 20 H 2.703448 4.715792 6.207229 4.508392 2.010594 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.339719 0.000000 + 13 H 1.099369 2.136465 0.000000 + 14 H 2.141177 1.097225 2.514199 0.000000 + 15 H 2.138589 1.096768 3.123241 1.849658 0.000000 + 16 C 5.868971 6.710839 6.395312 7.791063 6.532035 + 17 C 6.710839 7.695166 7.066083 8.744528 7.643529 + 18 H 6.395312 7.066083 7.054959 8.162592 6.719391 + 19 H 7.791063 8.744528 8.162592 9.804375 8.640618 + 20 H 6.532035 7.643529 6.719391 8.640618 7.748372 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.339719 0.000000 + 18 H 1.099369 2.136465 0.000000 + 19 H 2.141177 1.097225 2.514199 0.000000 + 20 H 2.138589 1.096768 3.123241 1.849658 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 1.39D+00 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.222007 0.715608 0.000000 + 2 6 0 -0.011797 1.405562 0.000000 + 3 6 0 -1.222007 0.697909 0.000000 + 4 6 0 -1.222007 -0.715608 0.000000 + 5 6 0 0.011797 -1.405562 0.000000 + 6 6 0 1.222007 -0.697909 0.000000 + 7 1 0 -0.021412 2.504469 0.000000 + 8 1 0 -2.176708 1.240449 0.000000 + 9 1 0 0.021412 -2.504469 0.000000 + 10 1 0 2.176708 -1.240449 0.000000 + 11 6 0 -2.521455 -1.501155 0.000000 + 12 6 0 -3.733437 -0.930237 0.000000 + 13 1 0 -2.391711 -2.592841 0.000000 + 14 1 0 -4.662595 -1.513821 0.000000 + 15 1 0 -3.870968 0.157874 0.000000 + 16 6 0 2.521455 1.501155 0.000000 + 17 6 0 3.733437 0.930237 0.000000 + 18 1 0 2.391711 2.592841 0.000000 + 19 1 0 4.662595 1.513821 0.000000 + 20 1 0 3.870968 -0.157874 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5638727 0.6986422 0.6058917 + Leave Link 202 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 447.5526587202 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.79D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + Initial guess from the checkpoint file: "dvb_gopt_qchem_unconverged.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.870241 0.000000 0.000000 0.492627 Ang= 59.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -382.202577805143 + Leave Link 401 at Sun Jun 29 23:44:28 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.305065214718 + DIIS: error= 2.21D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.305065214718 IErMin= 1 ErrMin= 2.21D-03 + ErrMax= 2.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.198 Goal= None Shift= 0.000 + GapD= 0.198 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=7.24D-04 MaxDP=7.18D-03 OVMax= 6.08D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.305887235591 Delta-E= -0.000822020873 Rises=F Damp=F + DIIS: error= 3.79D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.305887235591 IErMin= 2 ErrMin= 3.79D-04 + ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 + Coeff-Com: -0.593D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.591D-01 0.106D+01 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=1.20D-04 MaxDP=2.12D-03 DE=-8.22D-04 OVMax= 7.53D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -382.305884626015 Delta-E= 0.000002609576 Rises=F Damp=F + DIIS: error= 5.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.305887235591 IErMin= 2 ErrMin= 3.79D-04 + ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 5.43D-06 + IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 + Coeff-Com: -0.460D-01 0.656D+00 0.390D+00 + Coeff-En: 0.000D+00 0.572D+00 0.428D+00 + Coeff: -0.139D-01 0.598D+00 0.416D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=7.38D-05 MaxDP=1.75D-03 DE= 2.61D-06 OVMax= 1.21D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.305896558853 Delta-E= -0.000011932838 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.305896558853 IErMin= 4 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 5.43D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: -0.165D-01 0.206D+00 0.227D+00 0.584D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.165D-01 0.206D+00 0.226D+00 0.584D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=1.69D-05 MaxDP=4.03D-04 DE=-1.19D-05 OVMax= 3.07D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.305897150517 Delta-E= -0.000000591664 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.305897150517 IErMin= 5 ErrMin= 2.25D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 4.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D-02 0.584D-02 0.531D-01 0.289D+00 0.654D+00 + Coeff: -0.148D-02 0.584D-02 0.531D-01 0.289D+00 0.654D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=3.78D-06 MaxDP=6.29D-05 DE=-5.92D-07 OVMax= 7.76D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -382.305874185066 Delta-E= 0.000022965451 Rises=F Damp=F + DIIS: error= 4.55D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.305874185066 IErMin= 1 ErrMin= 4.55D-06 + ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=3.78D-06 MaxDP=6.29D-05 DE= 2.30D-05 OVMax= 9.90D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -382.305874184500 Delta-E= 0.000000000566 Rises=F Damp=F + DIIS: error= 6.08D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -382.305874185066 IErMin= 1 ErrMin= 4.55D-06 + ErrMax= 6.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 1.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D+00 0.455D+00 + Coeff: 0.545D+00 0.455D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=9.39D-07 MaxDP=1.67D-05 DE= 5.66D-10 OVMax= 4.58D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.305874186892 Delta-E= -0.000000002392 Rises=F Damp=F + DIIS: error= 7.31D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.305874186892 IErMin= 3 ErrMin= 7.31D-07 + ErrMax= 7.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 1.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D+00 0.202D+00 0.581D+00 + Coeff: 0.217D+00 0.202D+00 0.581D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=2.78D-06 DE=-2.39D-09 OVMax= 2.67D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.305874186918 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 3.54D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.305874186918 IErMin= 4 ErrMin= 3.54D-07 + ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 2.35D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.524D-01 0.543D-01 0.318D+00 0.575D+00 + Coeff: 0.524D-01 0.543D-01 0.318D+00 0.575D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=5.38D-08 MaxDP=1.32D-06 DE=-2.56D-11 OVMax= 1.22D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.305874186924 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.305874186924 IErMin= 5 ErrMin= 1.37D-07 + ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-13 BMatP= 4.11D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.352D-02 0.549D-03 0.102D+00 0.342D+00 0.559D+00 + Coeff: -0.352D-02 0.549D-03 0.102D+00 0.342D+00 0.559D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=1.80D-08 MaxDP=3.52D-07 DE=-5.80D-12 OVMax= 1.38D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.305874186925 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.02D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.305874186925 IErMin= 6 ErrMin= 1.02D-08 + ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-15 BMatP= 6.95D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.397D-02-0.251D-02 0.172D-01 0.863D-01 0.187D+00 0.716D+00 + Coeff: -0.397D-02-0.251D-02 0.172D-01 0.863D-01 0.187D+00 0.716D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=2.72D-09 MaxDP=4.05D-08 DE=-1.14D-12 OVMax= 2.45D-08 + + SCF Done: E(RB3LYP) = -382.305874187 A.U. after 11 cycles + NFock= 11 Conv=0.27D-08 -V/T= 2.0171 + KE= 3.758825909952D+02 PE=-1.779760044165D+03 EE= 5.740189202625D+02 + Leave Link 502 at Sun Jun 29 23:44:31 2025, MaxMem= 104857600 cpu: 3.1 elap: 3.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:31 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:31 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:32 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole =-1.06581410D-14 4.66293670D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003435572 -0.021268973 -0.000000000 + 2 6 0.003919515 0.004397128 -0.000000000 + 3 6 0.003732693 -0.003882460 -0.000000000 + 4 6 -0.003435572 0.021268973 -0.000000000 + 5 6 -0.003919515 -0.004397128 -0.000000000 + 6 6 -0.003732693 0.003882460 -0.000000000 + 7 1 -0.000630700 -0.000518800 -0.000000000 + 8 1 -0.000093713 -0.002146880 -0.000000000 + 9 1 0.000630700 0.000518800 -0.000000000 + 10 1 0.000093713 0.002146880 -0.000000000 + 11 6 0.003991826 -0.017388449 -0.000000000 + 12 6 0.001059983 0.009090832 -0.000000000 + 13 1 0.000402646 0.003133392 -0.000000000 + 14 1 -0.002175294 -0.000964865 -0.000000000 + 15 1 -0.001374195 -0.000231636 -0.000000000 + 16 6 -0.003991826 0.017388449 -0.000000000 + 17 6 -0.001059983 -0.009090832 -0.000000000 + 18 1 -0.000402646 -0.003133392 -0.000000000 + 19 1 0.002175294 0.000964865 -0.000000000 + 20 1 0.001374195 0.000231636 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021268973 RMS 0.005635618 + Leave Link 716 at Sun Jun 29 23:44:32 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.012683268 RMS 0.003703197 + Search for a local minimum. + Step number 4 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .37032D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -3.84D-03 DEPred=-3.89D-03 R= 9.88D-01 + TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 1.4142D-01 2.5364D-01 + Trust test= 9.88D-01 RLast= 8.45D-02 DXMaxT set to 1.41D-01 + ITU= 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01504 0.01610 0.01753 + Eigenvalues --- 0.01753 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14909 0.15961 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16002 0.16092 0.21990 0.22000 0.22619 + Eigenvalues --- 0.22969 0.23208 0.25000 0.25678 0.28505 + Eigenvalues --- 0.33116 0.33718 0.33720 0.33723 0.33815 + Eigenvalues --- 0.33873 0.33875 0.33875 0.33875 0.33881 + Eigenvalues --- 0.39225 0.42179 0.42590 0.45543 0.46473 + Eigenvalues --- 0.46934 0.53836 0.60481 0.63846 + RFO step: Lambda=-6.68072824D-04 EMin= 2.34697426D-03 + Quartic linear search produced a step of 1.46428. + Iteration 1 RMS(Cart)= 0.04835700 RMS(Int)= 0.00091043 + Iteration 2 RMS(Cart)= 0.00122462 RMS(Int)= 0.00000012 + Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 2.15D-10 for atom 19. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67134 0.00624 0.02440 -0.00655 0.01785 2.68919 + R2 2.67116 0.00682 0.02437 -0.00921 0.01516 2.68632 + R3 2.86943 -0.00662 -0.04439 -0.00416 -0.04855 2.82088 + R4 2.64925 0.00257 0.00721 -0.00651 0.00070 2.64995 + R5 2.07671 -0.00043 -0.00104 0.00032 -0.00072 2.07599 + R6 2.67116 0.00682 0.02437 -0.00921 0.01516 2.68632 + R7 2.07509 -0.00148 -0.00256 0.00237 -0.00019 2.07490 + R8 2.67134 0.00624 0.02440 -0.00655 0.01785 2.68919 + R9 2.86943 -0.00662 -0.04439 -0.00416 -0.04855 2.82088 + R10 2.64925 0.00257 0.00721 -0.00651 0.00070 2.64995 + R11 2.07671 -0.00043 -0.00104 0.00032 -0.00072 2.07599 + R12 2.07509 -0.00148 -0.00256 0.00237 -0.00019 2.07490 + R13 2.53170 0.00387 0.01587 -0.00745 0.00841 2.54012 + R14 2.07751 0.00029 0.00186 0.00011 0.00197 2.07947 + R15 2.07346 -0.00046 -0.00178 -0.00032 -0.00210 2.07135 + R16 2.07259 -0.00129 -0.00251 0.00183 -0.00067 2.07192 + R17 2.53170 0.00387 0.01587 -0.00745 0.00841 2.54012 + R18 2.07751 0.00029 0.00186 0.00011 0.00197 2.07947 + R19 2.07346 -0.00046 -0.00178 -0.00032 -0.00210 2.07135 + R20 2.07259 -0.00129 -0.00251 0.00183 -0.00067 2.07192 + A1 2.08068 -0.00592 -0.02021 -0.00455 -0.02477 2.05591 + A2 2.08797 -0.00410 -0.01002 0.00398 -0.00604 2.08192 + A3 2.11453 0.01002 0.03024 0.00058 0.03081 2.14535 + A4 2.10259 0.00365 0.01237 0.00307 0.01544 2.11803 + A5 2.08943 -0.00255 -0.00900 -0.00336 -0.01236 2.07707 + A6 2.09117 -0.00110 -0.00337 0.00029 -0.00308 2.08809 + A7 2.09992 0.00227 0.00784 0.00148 0.00933 2.10924 + A8 2.09570 -0.00275 -0.00476 -0.00495 -0.00971 2.08599 + A9 2.08757 0.00048 -0.00308 0.00346 0.00038 2.08795 + A10 2.08068 -0.00592 -0.02021 -0.00455 -0.02477 2.05591 + A11 2.11453 0.01002 0.03024 0.00058 0.03081 2.14535 + A12 2.08797 -0.00410 -0.01002 0.00398 -0.00604 2.08192 + A13 2.10259 0.00365 0.01237 0.00307 0.01544 2.11803 + A14 2.08943 -0.00255 -0.00900 -0.00336 -0.01236 2.07707 + A15 2.09117 -0.00110 -0.00337 0.00029 -0.00308 2.08809 + A16 2.09992 0.00227 0.00784 0.00148 0.00933 2.10924 + A17 2.08757 0.00048 -0.00308 0.00346 0.00038 2.08795 + A18 2.09570 -0.00275 -0.00476 -0.00495 -0.00971 2.08599 + A19 2.15762 0.01268 0.03433 0.01224 0.04657 2.20419 + A20 1.99624 -0.00307 -0.00319 0.00843 0.00524 2.00148 + A21 2.12932 -0.00961 -0.03114 -0.02067 -0.05181 2.07751 + A22 2.14055 -0.00287 -0.00978 -0.01193 -0.02170 2.11885 + A23 2.13675 0.00090 -0.00271 0.00143 -0.00127 2.13548 + A24 2.00588 0.00197 0.01248 0.01049 0.02298 2.02886 + A25 2.15762 0.01268 0.03433 0.01224 0.04657 2.20419 + A26 1.99624 -0.00307 -0.00319 0.00843 0.00524 2.00148 + A27 2.12932 -0.00961 -0.03114 -0.02067 -0.05181 2.07751 + A28 2.14055 -0.00287 -0.00978 -0.01193 -0.02170 2.11885 + A29 2.13675 0.00090 -0.00271 0.00143 -0.00127 2.13548 + A30 2.00588 0.00197 0.01248 0.01049 0.02298 2.02886 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D34 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D39 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.012683 0.000450 NO + RMS Force 0.003703 0.000300 NO + Maximum Displacement 0.176941 0.001800 NO + RMS Displacement 0.048236 0.001200 NO + Predicted change in Energy=-2.191671D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:32 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.243480 -1.415068 0.000000 + 2 6 0 1.317246 -0.481191 0.000000 + 3 6 0 1.081941 0.901218 0.000000 + 4 6 0 -0.243480 1.415068 0.000000 + 5 6 0 -1.317246 0.481191 0.000000 + 6 6 0 -1.081941 -0.901218 0.000000 + 7 1 0 2.349702 -0.856540 0.000000 + 8 1 0 1.933079 1.594862 0.000000 + 9 1 0 -2.349702 0.856540 0.000000 + 10 1 0 -1.933079 -1.594862 0.000000 + 11 6 0 -0.546921 2.876646 0.000000 + 12 6 0 0.352166 3.875866 0.000000 + 13 1 0 -1.619352 3.123209 0.000000 + 14 1 0 0.038686 4.926195 0.000000 + 15 1 0 1.433140 3.692516 0.000000 + 16 6 0 0.546921 -2.876646 0.000000 + 17 6 0 -0.352166 -3.875866 0.000000 + 18 1 0 1.619352 -3.123209 0.000000 + 19 1 0 -0.038686 -4.926195 0.000000 + 20 1 0 -1.433140 -3.692516 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423061 0.000000 + 3 C 2.463372 1.402293 0.000000 + 4 C 2.871725 2.455945 1.421542 0.000000 + 5 C 2.455945 2.804770 2.435677 1.423061 0.000000 + 6 C 1.421542 2.435677 2.816232 2.463372 1.402293 + 7 H 2.179020 1.098568 2.167241 3.447433 3.903336 + 8 H 3.451729 2.165467 1.097989 2.183972 3.435823 + 9 H 3.447433 3.903336 3.431934 2.179020 1.098568 + 10 H 2.183972 3.435823 3.914175 3.451729 2.165467 + 11 C 4.363891 3.840598 2.560372 1.492745 2.516268 + 12 C 5.292050 4.462659 3.062858 2.531860 3.782955 + 13 H 4.905721 4.649227 3.497746 2.193346 2.659234 + 14 H 6.344569 5.556486 4.157982 3.522446 4.647215 + 15 H 5.244302 4.175316 2.813304 2.828041 4.228147 + 16 C 1.492745 2.516268 3.815561 4.363891 3.840598 + 17 C 2.531860 3.782955 4.987704 5.292050 4.462659 + 18 H 2.193346 2.659234 4.060151 4.905721 4.649227 + 19 H 3.522446 4.647215 5.934184 6.344569 5.556486 + 20 H 2.828041 4.228147 5.237177 5.244302 4.175316 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.431934 0.000000 + 8 H 3.914175 2.486553 0.000000 + 9 H 2.167241 5.001904 4.345956 0.000000 + 10 H 1.097989 4.345956 5.012138 2.486553 0.000000 + 11 C 3.815561 4.725156 2.791661 2.707554 4.681434 + 12 C 4.987704 5.136712 2.775295 4.051718 5.928846 + 13 H 4.060151 5.620657 3.867249 2.381428 4.728490 + 14 H 5.934184 6.227424 3.832297 4.718738 6.812639 + 15 H 5.237177 4.640473 2.156406 4.727859 6.267998 + 16 C 2.560372 2.707554 4.681434 4.725156 2.791661 + 17 C 3.062858 4.051718 5.928846 5.136712 2.775295 + 18 H 3.497746 2.381428 4.728490 5.620657 3.867249 + 19 H 4.157982 4.718738 6.812639 6.227424 3.832297 + 20 H 2.813304 4.727859 6.267998 4.640473 2.156406 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344172 0.000000 + 13 H 1.100409 2.110303 0.000000 + 14 H 2.131569 1.096112 2.449459 0.000000 + 15 H 2.141561 1.096412 3.105127 1.861844 0.000000 + 16 C 5.856352 6.755320 6.378949 7.819375 6.628670 + 17 C 6.755320 7.783664 7.112862 8.810734 7.776099 + 18 H 6.378949 7.112862 7.036116 8.203133 6.818268 + 19 H 7.819375 8.810734 8.203133 9.852693 8.743480 + 20 H 6.628670 7.776099 6.818268 8.743480 7.921757 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344172 0.000000 + 18 H 1.100409 2.110303 0.000000 + 19 H 2.131569 1.096112 2.449459 0.000000 + 20 H 2.141561 1.096412 3.105127 1.861844 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 4.43D-02 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231373 0.738526 0.000000 + 2 6 0 -0.027496 1.402115 0.000000 + 3 6 0 -1.231373 0.683016 0.000000 + 4 6 0 -1.231373 -0.738526 0.000000 + 5 6 0 0.027496 -1.402115 0.000000 + 6 6 0 1.231373 -0.683016 0.000000 + 7 1 0 -0.050733 2.500437 0.000000 + 8 1 0 -2.185779 1.225868 0.000000 + 9 1 0 0.050733 -2.500437 0.000000 + 10 1 0 2.185779 -1.225868 0.000000 + 11 6 0 -2.484436 -1.549772 0.000000 + 12 6 0 -3.741087 -1.072670 0.000000 + 13 1 0 -2.326671 -2.638813 0.000000 + 14 1 0 -4.607081 -1.744620 0.000000 + 15 1 0 -3.960878 0.001486 0.000000 + 16 6 0 2.484436 1.549772 0.000000 + 17 6 0 3.741087 1.072670 0.000000 + 18 1 0 2.326671 2.638813 0.000000 + 19 1 0 4.607081 1.744620 0.000000 + 20 1 0 3.960878 -0.001486 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6196248 0.6876677 0.5985664 + Leave Link 202 at Sun Jun 29 23:44:32 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 446.3034195749 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jun 29 23:44:32 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Jun 29 23:44:33 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jun 29 23:44:33 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + Initial guess from the checkpoint file: "dvb_gopt_qchem_unconverged.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999901 -0.000000 -0.000000 -0.014067 Ang= -1.61 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -382.205340545390 + Leave Link 401 at Sun Jun 29 23:44:33 2025, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337711 LenY= 104333670 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.305696861070 + DIIS: error= 4.68D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.305696861070 IErMin= 1 ErrMin= 4.68D-03 + ErrMax= 4.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.68D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + GapD= 0.190 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=1.25D-03 MaxDP=1.40D-02 OVMax= 9.04D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.308182421558 Delta-E= -0.002485560488 Rises=F Damp=F + DIIS: error= 6.69D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.308182421558 IErMin= 2 ErrMin= 6.69D-04 + ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 + Coeff-Com: -0.593D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.24D-04 MaxDP=3.92D-03 DE=-2.49D-03 OVMax= 2.01D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.308166863348 Delta-E= 0.000015558210 Rises=F Damp=F + DIIS: error= 9.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.308182421558 IErMin= 2 ErrMin= 6.69D-04 + ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 1.89D-05 + IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 + Coeff-Com: -0.487D-01 0.664D+00 0.385D+00 + Coeff-En: 0.000D+00 0.612D+00 0.388D+00 + Coeff: -0.117D-01 0.624D+00 0.387D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.35D-04 MaxDP=3.08D-03 DE= 1.56D-05 OVMax= 2.11D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -382.308213673357 Delta-E= -0.000046810009 Rises=F Damp=F + DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308213673357 IErMin= 4 ErrMin= 1.70D-04 + ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 1.89D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 + Coeff-Com: -0.207D-01 0.253D+00 0.205D+00 0.563D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.207D-01 0.253D+00 0.205D+00 0.564D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.50D-05 MaxDP=5.69D-04 DE=-4.68D-05 OVMax= 4.61D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -382.308214764803 Delta-E= -0.000001091446 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308214764803 IErMin= 5 ErrMin= 3.89D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 8.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-02 0.672D-02 0.310D-01 0.276D+00 0.688D+00 + Coeff: -0.161D-02 0.672D-02 0.310D-01 0.276D+00 0.688D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=9.24D-05 DE=-1.09D-06 OVMax= 1.31D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -382.308209509319 Delta-E= 0.000005255484 Rises=F Damp=F + DIIS: error= 5.75D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.308209509319 IErMin= 1 ErrMin= 5.75D-06 + ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 2.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=9.24D-05 DE= 5.26D-06 OVMax= 1.33D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -382.308209508906 Delta-E= 0.000000000413 Rises=F Damp=F + DIIS: error= 6.70D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -382.308209509319 IErMin= 1 ErrMin= 5.75D-06 + ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 2.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.525D+00 0.475D+00 + Coeff: 0.525D+00 0.475D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=1.90D-05 DE= 4.13D-10 OVMax= 4.43D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.308209513024 Delta-E= -0.000000004118 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.308209513024 IErMin= 3 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 2.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D+00 0.245D+00 0.506D+00 + Coeff: 0.249D+00 0.245D+00 0.506D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=4.33D-06 DE=-4.12D-09 OVMax= 4.25D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.308209513111 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 4.41D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.308209513111 IErMin= 4 ErrMin= 4.41D-07 + ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-12 BMatP= 6.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.631D-01 0.659D-01 0.250D+00 0.621D+00 + Coeff: 0.631D-01 0.659D-01 0.250D+00 0.621D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.94D-08 MaxDP=1.68D-06 DE=-8.69D-11 OVMax= 1.65D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.308209513117 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.308209513117 IErMin= 5 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 5.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.250D-02 0.136D-03 0.723D-01 0.386D+00 0.544D+00 + Coeff: -0.250D-02 0.136D-03 0.723D-01 0.386D+00 0.544D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.57D-08 MaxDP=4.77D-07 DE=-6.37D-12 OVMax= 2.14D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -382.308209513119 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.38D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.308209513119 IErMin= 6 ErrMin= 1.38D-08 + ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 1.48D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-02-0.407D-02 0.836D-03 0.628D-01 0.132D+00 0.813D+00 + Coeff: -0.471D-02-0.407D-02 0.836D-03 0.628D-01 0.132D+00 0.813D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=3.53D-09 MaxDP=4.67D-08 DE=-1.71D-12 OVMax= 4.51D-08 + + SCF Done: E(RB3LYP) = -382.308209513 A.U. after 11 cycles + NFock= 11 Conv=0.35D-08 -V/T= 2.0172 + KE= 3.758562147525D+02 PE=-1.777227852975D+03 EE= 5.727600091348D+02 + Leave Link 502 at Sun Jun 29 23:44:36 2025, MaxMem= 104857600 cpu: 3.0 elap: 3.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jun 29 23:44:36 2025, MaxMem= 104857600 cpu: 0.1 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jun 29 23:44:36 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sun Jun 29 23:44:37 2025, MaxMem= 104857600 cpu: 0.9 elap: 0.9 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l716.exe) + Dipole =-1.77635684D-15-3.03533240D-15 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000198263 0.003349889 -0.000000000 + 2 6 -0.000336655 0.000122599 -0.000000000 + 3 6 -0.000159892 -0.000208806 -0.000000000 + 4 6 0.000198263 -0.003349889 -0.000000000 + 5 6 0.000336655 -0.000122599 -0.000000000 + 6 6 0.000159892 0.000208806 -0.000000000 + 7 1 0.000073266 -0.000019634 -0.000000000 + 8 1 -0.000072547 -0.000570184 -0.000000000 + 9 1 -0.000073266 0.000019634 -0.000000000 + 10 1 0.000072547 0.000570184 -0.000000000 + 11 6 -0.000578066 0.002796114 -0.000000000 + 12 6 0.000521136 0.000172045 -0.000000000 + 13 1 0.000013760 -0.000087840 -0.000000000 + 14 1 -0.000041204 0.000017647 -0.000000000 + 15 1 -0.000316493 0.000607047 -0.000000000 + 16 6 0.000578066 -0.002796114 -0.000000000 + 17 6 -0.000521136 -0.000172045 -0.000000000 + 18 1 -0.000013760 0.000087840 -0.000000000 + 19 1 0.000041204 -0.000017647 -0.000000000 + 20 1 0.000316493 -0.000607047 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003349889 RMS 0.000831202 + Leave Link 716 at Sun Jun 29 23:44:37 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003513363 RMS 0.000664218 + Search for a local minimum. + Step number 5 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .66422D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 4 5 + DE= -2.34D-03 DEPred=-2.19D-03 R= 1.07D+00 + TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.3784D-01 4.4595D-01 + Trust test= 1.07D+00 RLast= 1.49D-01 DXMaxT set to 2.38D-01 + ITU= 1 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00235 0.01486 0.01597 0.01706 + Eigenvalues --- 0.01706 0.02154 0.02155 0.02156 0.02156 + Eigenvalues --- 0.02157 0.02158 0.02158 0.03069 0.03069 + Eigenvalues --- 0.03069 0.03069 0.14795 0.15983 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16030 0.16109 0.21999 0.22000 0.22445 + Eigenvalues --- 0.22952 0.23444 0.25000 0.26791 0.28505 + Eigenvalues --- 0.32809 0.33718 0.33720 0.33724 0.33814 + Eigenvalues --- 0.33873 0.33875 0.33875 0.33875 0.33880 + Eigenvalues --- 0.36444 0.42118 0.42700 0.45601 0.46473 + Eigenvalues --- 0.46889 0.54065 0.60481 0.63517 + RFO step: Lambda=-1.19187439D-04 EMin= 2.34697426D-03 + Quartic linear search produced a step of -0.00664. + Iteration 1 RMS(Cart)= 0.00762099 RMS(Int)= 0.00001151 + Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.52D-02 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 14. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68919 -0.00043 -0.00012 -0.00053 -0.00065 2.68855 + R2 2.68632 0.00001 -0.00010 0.00008 -0.00002 2.68630 + R3 2.82088 0.00351 0.00032 0.01058 0.01090 2.83178 + R4 2.64995 -0.00034 -0.00000 -0.00085 -0.00086 2.64909 + R5 2.07599 0.00008 0.00000 0.00025 0.00026 2.07625 + R6 2.68632 0.00001 -0.00010 0.00008 -0.00002 2.68630 + R7 2.07490 -0.00042 0.00000 -0.00083 -0.00083 2.07407 + R8 2.68919 -0.00043 -0.00012 -0.00053 -0.00065 2.68855 + R9 2.82088 0.00351 0.00032 0.01058 0.01090 2.83178 + R10 2.64995 -0.00034 -0.00000 -0.00085 -0.00086 2.64909 + R11 2.07599 0.00008 0.00000 0.00025 0.00026 2.07625 + R12 2.07490 -0.00042 0.00000 -0.00083 -0.00083 2.07407 + R13 2.54012 0.00070 -0.00006 0.00141 0.00135 2.54147 + R14 2.07947 -0.00003 -0.00001 0.00000 -0.00001 2.07946 + R15 2.07135 0.00003 0.00001 0.00005 0.00006 2.07141 + R16 2.07192 -0.00041 0.00000 -0.00089 -0.00088 2.07104 + R17 2.54012 0.00070 -0.00006 0.00141 0.00135 2.54147 + R18 2.07947 -0.00003 -0.00001 0.00000 -0.00001 2.07946 + R19 2.07135 0.00003 0.00001 0.00005 0.00006 2.07141 + R20 2.07192 -0.00041 0.00000 -0.00089 -0.00088 2.07104 + A1 2.05591 -0.00038 0.00016 -0.00077 -0.00060 2.05531 + A2 2.08192 -0.00057 0.00004 -0.00110 -0.00106 2.08086 + A3 2.14535 0.00095 -0.00020 0.00187 0.00167 2.14702 + A4 2.11803 0.00019 -0.00010 0.00032 0.00022 2.11825 + A5 2.07707 -0.00009 0.00008 0.00005 0.00013 2.07720 + A6 2.08809 -0.00010 0.00002 -0.00037 -0.00035 2.08774 + A7 2.10924 0.00018 -0.00006 0.00045 0.00039 2.10963 + A8 2.08599 -0.00050 0.00006 -0.00215 -0.00208 2.08391 + A9 2.08795 0.00032 -0.00000 0.00170 0.00170 2.08965 + A10 2.05591 -0.00038 0.00016 -0.00077 -0.00060 2.05531 + A11 2.14535 0.00095 -0.00020 0.00187 0.00167 2.14702 + A12 2.08192 -0.00057 0.00004 -0.00110 -0.00106 2.08086 + A13 2.11803 0.00019 -0.00010 0.00032 0.00022 2.11825 + A14 2.07707 -0.00009 0.00008 0.00005 0.00013 2.07720 + A15 2.08809 -0.00010 0.00002 -0.00037 -0.00035 2.08774 + A16 2.10924 0.00018 -0.00006 0.00045 0.00039 2.10963 + A17 2.08795 0.00032 -0.00000 0.00170 0.00170 2.08965 + A18 2.08599 -0.00050 0.00006 -0.00215 -0.00208 2.08391 + A19 2.20419 0.00156 -0.00031 0.00458 0.00427 2.20846 + A20 2.00148 -0.00086 -0.00003 -0.00295 -0.00299 1.99850 + A21 2.07751 -0.00069 0.00034 -0.00163 -0.00129 2.07623 + A22 2.11885 -0.00042 0.00014 -0.00237 -0.00223 2.11663 + A23 2.13548 0.00078 0.00001 0.00417 0.00418 2.13966 + A24 2.02886 -0.00035 -0.00015 -0.00180 -0.00196 2.02690 + A25 2.20419 0.00156 -0.00031 0.00458 0.00427 2.20846 + A26 2.00148 -0.00086 -0.00003 -0.00295 -0.00299 1.99850 + A27 2.07751 -0.00069 0.00034 -0.00163 -0.00129 2.07623 + A28 2.11885 -0.00042 0.00014 -0.00237 -0.00223 2.11663 + A29 2.13548 0.00078 0.00001 0.00417 0.00418 2.13966 + A30 2.02886 -0.00035 -0.00015 -0.00180 -0.00196 2.02690 + D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D29 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.003513 0.000450 NO + RMS Force 0.000664 0.000300 NO + Maximum Displacement 0.035173 0.001800 NO + RMS Displacement 0.007617 0.001200 NO + Predicted change in Energy=-5.970760D-05 + Optimization stopped. + -- Number of steps exceeded, NStep= 5 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4227 -DE/DX = -0.0004 ! + ! R2 R(1,6) 1.4215 -DE/DX = 0.0 ! + ! R3 R(1,16) 1.4985 -DE/DX = 0.0035 ! + ! R4 R(2,3) 1.4018 -DE/DX = -0.0003 ! + ! R5 R(2,7) 1.0987 -DE/DX = 0.0001 ! + ! R6 R(3,4) 1.4215 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.0975 -DE/DX = -0.0004 ! + ! R8 R(4,5) 1.4227 -DE/DX = -0.0004 ! + ! R9 R(4,11) 1.4985 -DE/DX = 0.0035 ! + ! R10 R(5,6) 1.4018 -DE/DX = -0.0003 ! + ! R11 R(5,9) 1.0987 -DE/DX = 0.0001 ! + ! R12 R(6,10) 1.0975 -DE/DX = -0.0004 ! + ! R13 R(11,12) 1.3449 -DE/DX = 0.0007 ! + ! R14 R(11,13) 1.1004 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.0961 -DE/DX = 0.0 ! + ! R16 R(12,15) 1.0959 -DE/DX = -0.0004 ! + ! R17 R(16,17) 1.3449 -DE/DX = 0.0007 ! + ! R18 R(16,18) 1.1004 -DE/DX = 0.0 ! + ! R19 R(17,19) 1.0961 -DE/DX = 0.0 ! + ! R20 R(17,20) 1.0959 -DE/DX = -0.0004 ! + ! A1 A(2,1,6) 117.7606 -DE/DX = -0.0004 ! + ! A2 A(2,1,16) 119.2244 -DE/DX = -0.0006 ! + ! A3 A(6,1,16) 123.0149 -DE/DX = 0.0009 ! + ! A4 A(1,2,3) 121.3666 -DE/DX = 0.0002 ! + ! A5 A(1,2,7) 119.0148 -DE/DX = -0.0001 ! + ! A6 A(3,2,7) 119.6186 -DE/DX = -0.0001 ! + ! A7 A(2,3,4) 120.8728 -DE/DX = 0.0002 ! + ! A8 A(2,3,8) 119.3993 -DE/DX = -0.0005 ! + ! A9 A(4,3,8) 119.7279 -DE/DX = 0.0003 ! + ! A10 A(3,4,5) 117.7606 -DE/DX = -0.0004 ! + ! A11 A(3,4,11) 123.0149 -DE/DX = 0.0009 ! + ! A12 A(5,4,11) 119.2244 -DE/DX = -0.0006 ! + ! A13 A(4,5,6) 121.3666 -DE/DX = 0.0002 ! + ! A14 A(4,5,9) 119.0148 -DE/DX = -0.0001 ! + ! A15 A(6,5,9) 119.6186 -DE/DX = -0.0001 ! + ! A16 A(1,6,5) 120.8728 -DE/DX = 0.0002 ! + ! A17 A(1,6,10) 119.7279 -DE/DX = 0.0003 ! + ! A18 A(5,6,10) 119.3993 -DE/DX = -0.0005 ! + ! A19 A(4,11,12) 126.5356 -DE/DX = 0.0016 ! + ! A20 A(4,11,13) 114.5054 -DE/DX = -0.0009 ! + ! A21 A(12,11,13) 118.959 -DE/DX = -0.0007 ! + ! A22 A(11,12,14) 121.2737 -DE/DX = -0.0004 ! + ! A23 A(11,12,15) 122.5935 -DE/DX = 0.0008 ! + ! A24 A(14,12,15) 116.1328 -DE/DX = -0.0004 ! + ! A25 A(1,16,17) 126.5356 -DE/DX = 0.0016 ! + ! A26 A(1,16,18) 114.5054 -DE/DX = -0.0009 ! + ! A27 A(17,16,18) 118.959 -DE/DX = -0.0007 ! + ! A28 A(16,17,19) 121.2737 -DE/DX = -0.0004 ! + ! A29 A(16,17,20) 122.5935 -DE/DX = 0.0008 ! + ! A30 A(19,17,20) 116.1328 -DE/DX = -0.0004 ! + ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D4 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! + ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! + ! D8 D(16,1,6,10) 0.0 -DE/DX = 0.0 ! + ! D9 D(2,1,16,17) 180.0 -DE/DX = 0.0 ! + ! D10 D(2,1,16,18) 0.0 -DE/DX = 0.0 ! + ! D11 D(6,1,16,17) 0.0 -DE/DX = 0.0 ! + ! D12 D(6,1,16,18) 180.0 -DE/DX = 0.0 ! + ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! + ! D15 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D16 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! + ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! + ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D20 D(8,3,4,11) 0.0 -DE/DX = 0.0 ! + ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D22 D(3,4,5,9) 180.0 -DE/DX = 0.0 ! + ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! + ! D24 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! + ! D25 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! + ! D26 D(3,4,11,13) 180.0 -DE/DX = 0.0 ! + ! D27 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! + ! D28 D(5,4,11,13) 0.0 -DE/DX = 0.0 ! + ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! + ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! + ! D33 D(4,11,12,14) 180.0 -DE/DX = 0.0 ! + ! D34 D(4,11,12,15) 0.0 -DE/DX = 0.0 ! + ! D35 D(13,11,12,14) 0.0 -DE/DX = 0.0 ! + ! D36 D(13,11,12,15) 180.0 -DE/DX = 0.0 ! + ! D37 D(1,16,17,19) 180.0 -DE/DX = 0.0 ! + ! D38 D(1,16,17,20) 0.0 -DE/DX = 0.0 ! + ! D39 D(18,16,17,19) 0.0 -DE/DX = 0.0 ! + ! D40 D(18,16,17,20) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Largest change from initial coordinates is atom 19 0.270 Angstoms. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jun 29 23:44:37 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.243480 -1.415068 0.000000 + 2 6 0 1.317246 -0.481191 0.000000 + 3 6 0 1.081941 0.901218 0.000000 + 4 6 0 -0.243480 1.415068 0.000000 + 5 6 0 -1.317246 0.481191 0.000000 + 6 6 0 -1.081941 -0.901218 0.000000 + 7 1 0 2.349702 -0.856540 0.000000 + 8 1 0 1.933079 1.594862 0.000000 + 9 1 0 -2.349702 0.856540 0.000000 + 10 1 0 -1.933079 -1.594862 0.000000 + 11 6 0 -0.546921 2.876646 0.000000 + 12 6 0 0.352166 3.875866 0.000000 + 13 1 0 -1.619352 3.123209 0.000000 + 14 1 0 0.038686 4.926195 0.000000 + 15 1 0 1.433140 3.692516 0.000000 + 16 6 0 0.546921 -2.876646 0.000000 + 17 6 0 -0.352166 -3.875866 0.000000 + 18 1 0 1.619352 -3.123209 0.000000 + 19 1 0 -0.038686 -4.926195 0.000000 + 20 1 0 -1.433140 -3.692516 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.423061 0.000000 + 3 C 2.463372 1.402293 0.000000 + 4 C 2.871725 2.455945 1.421542 0.000000 + 5 C 2.455945 2.804770 2.435677 1.423061 0.000000 + 6 C 1.421542 2.435677 2.816232 2.463372 1.402293 + 7 H 2.179020 1.098568 2.167241 3.447433 3.903336 + 8 H 3.451729 2.165467 1.097989 2.183972 3.435823 + 9 H 3.447433 3.903336 3.431934 2.179020 1.098568 + 10 H 2.183972 3.435823 3.914175 3.451729 2.165467 + 11 C 4.363891 3.840598 2.560372 1.492745 2.516268 + 12 C 5.292050 4.462659 3.062858 2.531860 3.782955 + 13 H 4.905721 4.649227 3.497746 2.193346 2.659234 + 14 H 6.344569 5.556486 4.157982 3.522446 4.647215 + 15 H 5.244302 4.175316 2.813304 2.828041 4.228147 + 16 C 1.492745 2.516268 3.815561 4.363891 3.840598 + 17 C 2.531860 3.782955 4.987704 5.292050 4.462659 + 18 H 2.193346 2.659234 4.060151 4.905721 4.649227 + 19 H 3.522446 4.647215 5.934184 6.344569 5.556486 + 20 H 2.828041 4.228147 5.237177 5.244302 4.175316 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.431934 0.000000 + 8 H 3.914175 2.486553 0.000000 + 9 H 2.167241 5.001904 4.345956 0.000000 + 10 H 1.097989 4.345956 5.012138 2.486553 0.000000 + 11 C 3.815561 4.725156 2.791661 2.707554 4.681434 + 12 C 4.987704 5.136712 2.775295 4.051718 5.928846 + 13 H 4.060151 5.620657 3.867249 2.381428 4.728490 + 14 H 5.934184 6.227424 3.832297 4.718738 6.812639 + 15 H 5.237177 4.640473 2.156406 4.727859 6.267998 + 16 C 2.560372 2.707554 4.681434 4.725156 2.791661 + 17 C 3.062858 4.051718 5.928846 5.136712 2.775295 + 18 H 3.497746 2.381428 4.728490 5.620657 3.867249 + 19 H 4.157982 4.718738 6.812639 6.227424 3.832297 + 20 H 2.813304 4.727859 6.267998 4.640473 2.156406 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.344172 0.000000 + 13 H 1.100409 2.110303 0.000000 + 14 H 2.131569 1.096112 2.449459 0.000000 + 15 H 2.141561 1.096412 3.105127 1.861844 0.000000 + 16 C 5.856352 6.755320 6.378949 7.819375 6.628670 + 17 C 6.755320 7.783664 7.112862 8.810734 7.776099 + 18 H 6.378949 7.112862 7.036116 8.203133 6.818268 + 19 H 7.819375 8.810734 8.203133 9.852693 8.743480 + 20 H 6.628670 7.776099 6.818268 8.743480 7.921757 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.344172 0.000000 + 18 H 1.100409 2.110303 0.000000 + 19 H 2.131569 1.096112 2.449459 0.000000 + 20 H 2.141561 1.096412 3.105127 1.861844 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + RotChk: IX=0 Diff= 1.52D-16 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.231373 0.738526 0.000000 + 2 6 0 -0.027496 1.402115 0.000000 + 3 6 0 -1.231373 0.683016 0.000000 + 4 6 0 -1.231373 -0.738526 0.000000 + 5 6 0 0.027496 -1.402115 0.000000 + 6 6 0 1.231373 -0.683016 0.000000 + 7 1 0 -0.050733 2.500437 0.000000 + 8 1 0 -2.185779 1.225868 0.000000 + 9 1 0 0.050733 -2.500437 0.000000 + 10 1 0 2.185779 -1.225868 0.000000 + 11 6 0 -2.484436 -1.549772 0.000000 + 12 6 0 -3.741087 -1.072670 0.000000 + 13 1 0 -2.326671 -2.638813 0.000000 + 14 1 0 -4.607081 -1.744620 0.000000 + 15 1 0 -3.960878 0.001486 0.000000 + 16 6 0 2.484436 1.549772 0.000000 + 17 6 0 3.741087 1.072670 0.000000 + 18 1 0 2.326671 2.638813 0.000000 + 19 1 0 4.607081 1.744620 0.000000 + 20 1 0 3.960878 -0.001486 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6196248 0.6876677 0.5985664 + Leave Link 202 at Sun Jun 29 23:44:37 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.02011 -10.02006 -10.00808 -10.00808 -10.00668 + Alpha occ. eigenvalues -- -10.00668 -10.00597 -10.00583 -9.99223 -9.99223 + Alpha occ. eigenvalues -- -0.80959 -0.75481 -0.71817 -0.69967 -0.66709 + Alpha occ. eigenvalues -- -0.58907 -0.55907 -0.53186 -0.50976 -0.45775 + Alpha occ. eigenvalues -- -0.43988 -0.41067 -0.39796 -0.39602 -0.37380 + Alpha occ. eigenvalues -- -0.35087 -0.34718 -0.32465 -0.31156 -0.29339 + Alpha occ. eigenvalues -- -0.28724 -0.26418 -0.21241 -0.19496 -0.15254 + Alpha virt. eigenvalues -- 0.03699 0.09041 0.11054 0.18291 0.27281 + Alpha virt. eigenvalues -- 0.33416 0.34051 0.38083 0.38171 0.41031 + Alpha virt. eigenvalues -- 0.41124 0.42696 0.44053 0.45396 0.47875 + Alpha virt. eigenvalues -- 0.52612 0.54576 0.57641 0.59950 0.62546 + Alpha virt. eigenvalues -- 0.64169 0.68277 0.71796 0.77982 0.79508 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.778192 0.488491 -0.026952 -0.009771 -0.027159 0.488147 + 2 C 0.488491 4.815058 0.509098 -0.027159 -0.011026 -0.030624 + 3 C -0.026952 0.509098 4.810983 0.488147 -0.030624 -0.010471 + 4 C -0.009771 -0.027159 0.488147 4.778192 0.488491 -0.026952 + 5 C -0.027159 -0.011026 -0.030624 0.488491 4.815058 0.509098 + 6 C 0.488147 -0.030624 -0.010471 -0.026952 0.509098 4.810983 + 7 H -0.025288 0.387906 -0.025208 0.001335 0.000039 0.001339 + 8 H 0.001325 -0.025156 0.387821 -0.024622 0.001344 0.000032 + 9 H 0.001335 0.000039 0.001339 -0.025288 0.387906 -0.025208 + 10 H -0.024622 0.001344 0.000032 0.001325 -0.025156 0.387821 + 11 C 0.000016 0.000757 -0.024320 0.413506 -0.028876 0.000822 + 12 C 0.000000 0.000016 -0.004220 -0.024202 0.000691 -0.000007 + 13 H -0.000001 -0.000017 0.001097 -0.026060 -0.003972 0.000022 + 14 H 0.000000 0.000000 0.000021 0.001333 -0.000016 0.000000 + 15 H -0.000000 -0.000012 -0.000661 -0.003652 0.000013 -0.000000 + 16 C 0.413506 -0.028876 0.000822 0.000016 0.000757 -0.024320 + 17 C -0.024202 0.000691 -0.000007 0.000000 0.000016 -0.004220 + 18 H -0.026060 -0.003972 0.000022 -0.000001 -0.000017 0.001097 + 19 H 0.001333 -0.000016 0.000000 0.000000 0.000000 0.000021 + 20 H -0.003652 0.000013 -0.000000 -0.000000 -0.000012 -0.000661 + 7 8 9 10 11 12 + 1 C -0.025288 0.001325 0.001335 -0.024622 0.000016 0.000000 + 2 C 0.387906 -0.025156 0.000039 0.001344 0.000757 0.000016 + 3 C -0.025208 0.387821 0.001339 0.000032 -0.024320 -0.004220 + 4 C 0.001335 -0.024622 -0.025288 0.001325 0.413506 -0.024202 + 5 C 0.000039 0.001344 0.387906 -0.025156 -0.028876 0.000691 + 6 C 0.001339 0.000032 -0.025208 0.387821 0.000822 -0.000007 + 7 H 0.588906 -0.003800 0.000002 -0.000034 -0.000014 0.000000 + 8 H -0.003800 0.587250 -0.000034 0.000002 -0.003086 -0.000709 + 9 H 0.000002 -0.000034 0.588906 -0.003800 -0.003891 0.000029 + 10 H -0.000034 0.000002 -0.003800 0.587250 -0.000015 0.000000 + 11 C -0.000014 -0.003086 -0.003891 -0.000015 4.797500 0.585942 + 12 C 0.000000 -0.000709 0.000029 0.000000 0.585942 4.850168 + 13 H 0.000000 0.000019 0.001030 -0.000002 0.386328 -0.027587 + 14 H -0.000000 -0.000017 -0.000002 -0.000000 -0.023965 0.388339 + 15 H 0.000002 0.000589 0.000001 0.000000 -0.023990 0.385927 + 16 C -0.003891 -0.000015 -0.000014 -0.003086 0.000000 -0.000000 + 17 C 0.000029 0.000000 0.000000 -0.000709 -0.000000 -0.000000 + 18 H 0.001030 -0.000002 0.000000 0.000019 -0.000000 0.000000 + 19 H -0.000002 -0.000000 -0.000000 -0.000017 -0.000000 0.000000 + 20 H 0.000001 0.000000 0.000002 0.000589 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000001 0.000000 -0.000000 0.413506 -0.024202 -0.026060 + 2 C -0.000017 0.000000 -0.000012 -0.028876 0.000691 -0.003972 + 3 C 0.001097 0.000021 -0.000661 0.000822 -0.000007 0.000022 + 4 C -0.026060 0.001333 -0.003652 0.000016 0.000000 -0.000001 + 5 C -0.003972 -0.000016 0.000013 0.000757 0.000016 -0.000017 + 6 C 0.000022 0.000000 -0.000000 -0.024320 -0.004220 0.001097 + 7 H 0.000000 -0.000000 0.000002 -0.003891 0.000029 0.001030 + 8 H 0.000019 -0.000017 0.000589 -0.000015 0.000000 -0.000002 + 9 H 0.001030 -0.000002 0.000001 -0.000014 0.000000 0.000000 + 10 H -0.000002 -0.000000 0.000000 -0.003086 -0.000709 0.000019 + 11 C 0.386328 -0.023965 -0.023990 0.000000 -0.000000 -0.000000 + 12 C -0.027587 0.388339 0.385927 -0.000000 -0.000000 0.000000 + 13 H 0.595114 -0.005028 0.002049 -0.000000 0.000000 0.000000 + 14 H -0.005028 0.583618 -0.023649 -0.000000 0.000000 -0.000000 + 15 H 0.002049 -0.023649 0.587243 0.000000 0.000000 -0.000000 + 16 C -0.000000 -0.000000 0.000000 4.797500 0.585942 0.386328 + 17 C 0.000000 0.000000 0.000000 0.585942 4.850168 -0.027587 + 18 H 0.000000 -0.000000 -0.000000 0.386328 -0.027587 0.595114 + 19 H -0.000000 -0.000000 0.000000 -0.023965 0.388339 -0.005028 + 20 H -0.000000 0.000000 -0.000000 -0.023990 0.385927 0.002049 + 19 20 + 1 C 0.001333 -0.003652 + 2 C -0.000016 0.000013 + 3 C 0.000000 -0.000000 + 4 C 0.000000 -0.000000 + 5 C 0.000000 -0.000012 + 6 C 0.000021 -0.000661 + 7 H -0.000002 0.000001 + 8 H -0.000000 0.000000 + 9 H -0.000000 0.000002 + 10 H -0.000017 0.000589 + 11 C -0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H -0.000000 -0.000000 + 14 H -0.000000 0.000000 + 15 H 0.000000 -0.000000 + 16 C -0.023965 -0.023990 + 17 C 0.388339 0.385927 + 18 H -0.005028 0.002049 + 19 H 0.583618 -0.023649 + 20 H -0.023649 0.587243 + Mulliken charges: + 1 + 1 C -0.004640 + 2 C -0.076556 + 3 C -0.076919 + 4 C -0.004640 + 5 C -0.076556 + 6 C -0.076919 + 7 H 0.077647 + 8 H 0.079057 + 9 H 0.077647 + 10 H 0.079057 + 11 C -0.076713 + 12 C -0.154389 + 13 H 0.077008 + 14 H 0.079366 + 15 H 0.076139 + 16 C -0.076713 + 17 C -0.154389 + 18 H 0.077008 + 19 H 0.079366 + 20 H 0.076139 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.004640 + 2 C 0.001091 + 3 C 0.002138 + 4 C -0.004640 + 5 C 0.001091 + 6 C 0.002138 + 11 C 0.000295 + 12 C 0.001116 + 16 C 0.000295 + 17 C 0.001116 + Electronic spatial extent (au): = 1856.0396 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.7031 YY= -50.2594 ZZ= -58.6212 + XY= -0.1144 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4915 YY= 2.9352 ZZ= -5.4266 + XY= -0.1144 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1667.2223 YYYY= -526.8862 ZZZZ= -47.6064 XXXY= -250.7026 + XXXZ= 0.0000 YYYX= -255.4909 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -362.4793 XXZZ= -328.0280 YYZZ= -110.3859 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -98.8182 + N-N= 4.463034195749D+02 E-N=-1.777227853714D+03 KE= 3.758562147525D+02 + Symmetry AG KE= 1.814098328101D+02 + Symmetry BG KE= 7.823562993489D+00 + Symmetry AU KE= 4.697034830477D+00 + Symmetry BU KE= 1.819257841184D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jun 29 23:44:37 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l9999.exe) + + + LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. + + -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL + Error termination request processed by link 9999. + Error termination via Lnk1e in /home/eric/data/opt/apps/gaussian/g16A.03/g16/l9999.exe at Sun Jun 29 23:44:37 2025. + Job cpu time: 0 days 0 hours 0 minutes 23.5 seconds. + Elapsed time: 0 days 0 hours 0 minutes 23.3 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 diff --git a/FChk/Gaussian16/dvb_gopt_unconverged.fchk b/FChk/Gaussian16/dvb_gopt_unconverged.fchk deleted file mode 100644 index 8b2cf21..0000000 --- a/FChk/Gaussian16/dvb_gopt_unconverged.fchk +++ /dev/null @@ -1,4220 +0,0 @@ -dvb not allowed to optimize fully -FOpt RB3LYP STO-3G -Number of atoms I 20 -Info1-9 I N= 9 - 82 82 0 0 0 110 - 2 18 -502 -Full Title C N= 3 -dvb not allowed to optimize fully -Route C N= 4 -#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) -Charge I 0 -Multiplicity I 1 -Number of electrons I 70 -Number of alpha electrons I 35 -Number of beta electrons I 35 -Number of basis functions I 60 -Number of independent functions I 60 -Number of point charges in /Mol/ I 0 -Number of translation vectors I 0 -Atomic numbers I N= 20 - 6 6 6 6 6 1 - 1 1 6 6 1 1 - 1 6 1 6 1 1 - 6 1 -Nuclear charges R N= 20 - 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 - 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 - 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 - 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 -Current cartesian coordinates R N= 60 - -5.21014111E-01 2.66066617E+00 4.11714545E-31 2.00431848E+00 1.74843894E+00 - 3.25654679E-31 2.51130000E+00 -8.53383025E-01 -5.73887737E-32 5.21014111E-01 - -2.66066617E+00 5.31392875E-31 -2.00431848E+00 -1.74843894E+00 2.91772227E-31 - 3.57970769E+00 3.09952714E+00 9.59425991E-31 4.47773588E+00 -1.51946054E+00 - 2.32731466E-32 -3.57970769E+00 -3.09952714E+00 -1.19002631E-31 1.15348234E+00 - -5.42076472E+00 -5.01196299E-31 -5.21014111E-01 -7.33122110E+00 -1.47142818E-30 - -2.56472577E+00 -6.99660468E+00 -2.31563655E-30 3.19026992E+00 -5.84026548E+00 - -2.46692357E-31 9.60618268E-02 -9.30900177E+00 -1.64762521E-30 -1.15348234E+00 - 5.42076472E+00 -1.67352212E-31 -3.19026992E+00 5.84026548E+00 4.18567206E-31 - 5.21014111E-01 7.33122110E+00 -1.17624657E-32 2.56472577E+00 6.99660468E+00 - 7.72289711E-31 -9.60618268E-02 9.30900177E+00 -5.64270142E-31 -2.51130000E+00 - 8.53383025E-01 7.68349066E-32 -4.47773588E+00 1.51946054E+00 -1.51738433E-31 -Number of symbols in /Mol/ I 0 -Force Field I 0 -Atom Types C N= 20 - - - - -Int Atom Types I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -MM charges R N= 20 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Integer atomic weights I N= 20 - 12 12 12 12 12 1 - 1 1 12 12 1 1 - 1 12 1 12 1 1 - 12 1 -Real atomic weights R N= 20 - 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 - 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 - 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 - 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 -Atom fragment info I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Atom residue num I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Nuclear spins I N= 20 - 0 0 0 0 0 1 - 1 1 0 0 1 1 - 1 0 1 0 1 1 - 0 1 -Nuclear ZEff R N= 20 - -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 - -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 - -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 - -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -Nuclear ZNuc R N= 20 - 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 - 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 - 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 - 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 -Nuclear QMom R N= 20 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Nuclear GFac R N= 20 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 - 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 - 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 -MicOpt I N= 20 - -1 -1 -1 -1 -1 -1 - -1 -1 -1 -1 -1 -1 - -1 -1 -1 -1 -1 -1 - -1 -1 -Number of residues I 0 -Number of secondary structures I 0 -Redundant internal dimensions I N= 4 - 90 20 30 40 -Redundant internal coordinate indices I N= 360 - 1 2 0 0 1 14 - 0 0 1 19 0 0 - 2 3 0 0 2 6 - 0 0 3 4 0 0 - 3 7 0 0 4 5 - 0 0 4 9 0 0 - 5 8 0 0 5 19 - 0 0 9 10 0 0 - 9 12 0 0 10 11 - 0 0 10 13 0 0 - 14 15 0 0 14 16 - 0 0 16 17 0 0 - 16 18 0 0 19 20 - 0 0 2 1 14 0 - 2 1 19 0 14 1 - 19 0 1 2 3 0 - 1 2 6 0 3 2 - 6 0 2 3 4 0 - 2 3 7 0 4 3 - 7 0 3 4 5 0 - 3 4 9 0 5 4 - 9 0 4 5 8 0 - 4 5 19 0 8 5 - 19 0 4 9 10 0 - 4 9 12 0 10 9 - 12 0 9 10 11 0 - 9 10 13 0 11 10 - 13 0 1 14 15 0 - 1 14 16 0 15 14 - 16 0 14 16 17 0 - 14 16 18 0 17 16 - 18 0 1 19 5 0 - 1 19 20 0 5 19 - 20 0 14 1 2 3 - 14 1 2 6 19 1 - 2 3 19 1 2 6 - 2 1 14 15 2 1 - 14 16 19 1 14 15 - 19 1 14 16 2 1 - 19 5 2 1 19 20 - 14 1 19 5 14 1 - 19 20 1 2 3 4 - 1 2 3 7 6 2 - 3 4 6 2 3 7 - 2 3 4 5 2 3 - 4 9 7 3 4 5 - 7 3 4 9 3 4 - 5 8 3 4 5 19 - 9 4 5 8 9 4 - 5 19 3 4 9 10 - 3 4 9 12 5 4 - 9 10 5 4 9 12 - 4 5 19 1 4 5 - 19 20 8 5 19 1 - 8 5 19 20 4 9 - 10 11 4 9 10 13 - 12 9 10 11 12 9 - 10 13 1 14 16 17 - 1 14 16 18 15 14 - 16 17 15 14 16 18 -Redundant internal coordinates R N= 90 - 2.68504436E+00 2.83163558E+00 2.68840293E+00 2.65075608E+00 2.07540129E+00 - 2.68840293E+00 2.07618143E+00 2.68504436E+00 2.83163558E+00 2.07540129E+00 - 2.65075608E+00 2.54042948E+00 2.07953950E+00 2.07092383E+00 2.07181058E+00 - 2.07953950E+00 2.54042948E+00 2.07092383E+00 2.07181058E+00 2.07618143E+00 - 2.14269890E+00 2.05770218E+00 2.08278423E+00 2.10988571E+00 2.08604582E+00 - 2.08725377E+00 2.11559742E+00 2.08983480E+00 2.07775309E+00 2.05770218E+00 - 2.08278423E+00 2.14269890E+00 2.08604582E+00 2.10988571E+00 2.08725377E+00 - 2.19666116E+00 1.99917598E+00 2.08734817E+00 2.12817996E+00 2.11948608E+00 - 2.03551927E+00 1.99917598E+00 2.19666116E+00 2.08734817E+00 2.12817996E+00 - 2.11948608E+00 2.03551927E+00 2.11559742E+00 2.07775309E+00 2.08983480E+00 - 3.14159265E+00 -0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 - -0.00000000E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 - 3.14159265E+00 -0.00000000E+00 -0.00000000E+00 3.14159265E+00 3.14159265E+00 - 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 -0.00000000E+00 - 3.14159265E+00 -0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 - 0.00000000E+00 -0.00000000E+00 3.14159265E+00 -0.00000000E+00 3.14159265E+00 - 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 - -0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 -0.00000000E+00 -ZRed-IntVec I N= 90 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 -ZRed-FPVec R N= 90 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -ZRed-Constraint1 R N= 90 - 2.62966729E+00 2.80784956E+00 2.58170683E+00 2.62520753E+00 2.06909893E+00 - 2.58170604E+00 2.07112094E+00 2.62966729E+00 2.80784956E+00 2.06909893E+00 - 2.62520753E+00 2.53776990E+00 2.07548620E+00 2.08540726E+00 2.02200695E+00 - 2.07548620E+00 2.53776990E+00 2.08540726E+00 2.02200695E+00 2.07112094E+00 - 2.09248170E+00 2.09677398E+00 2.09392962E+00 2.09894378E+00 2.09263703E+00 - 2.09160450E+00 2.08746754E+00 2.09342260E+00 2.10229516E+00 2.09677416E+00 - 2.09392945E+00 2.09248170E+00 2.09263703E+00 2.09894378E+00 2.09160450E+00 - 2.15725645E+00 2.01608131E+00 2.10984755E+00 2.08686872E+00 2.13526443E+00 - 2.06105216E+00 2.01608131E+00 2.15725645E+00 2.10984755E+00 2.08686872E+00 - 2.13526443E+00 2.06105216E+00 2.08746737E+00 2.10229533E+00 2.09342260E+00 - 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 - 0.00000000E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 - 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 - 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 - 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 - 0.00000000E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 - 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 - 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 -ZRed-Constraint2 R N= 90 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -SymInf integers I N= 26 - 2 4 1 1 1 -1 - -1 1 1 1 -1 -1 - -1 -1 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -RotTr to input orientation R N= 12 - -2.97644744E-01 -1.62860187E-16 9.54676703E-01 -9.54676703E-01 -6.52393854E-16 - -2.97644744E-01 6.71299692E-16 -1.00000000E+00 3.87027752E-17 2.25012419E+00 - -1.50728780E-31 1.32821546E+00 -Number of contracted shells I 30 -Number of primitive shells I 90 -Pure/Cartesian d shells I 0 -Pure/Cartesian f shells I 0 -Highest angular momentum I 1 -Largest degree of contraction I 3 -Shell types I N= 30 - 0 -1 0 -1 0 -1 - 0 -1 0 -1 0 0 - 0 0 -1 0 -1 0 - 0 0 0 -1 0 0 - -1 0 0 0 -1 0 -Number of primitives per shell I N= 30 - 3 3 3 3 3 3 - 3 3 3 3 3 3 - 3 3 3 3 3 3 - 3 3 3 3 3 3 - 3 3 3 3 3 3 -Shell to atom map I N= 30 - 1 1 2 2 3 3 - 4 4 5 5 6 7 - 8 9 9 10 10 11 - 12 13 14 14 15 16 - 16 17 18 19 19 20 -Primitive exponents R N= 90 - 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 - 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 - 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 - 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 - 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 - 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 - 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 - 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 - 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 - 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 - 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 - 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 - 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 - 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 - 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 - 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 - 1.68855404E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 - 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 -Contraction coefficients R N= 90 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 - 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 - 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 - -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 - 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 - 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 - 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 - 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 - 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 - 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 - 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 - 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 - 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 - 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 - 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -P(S=P) Contraction coefficients R N= 90 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 - 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 - 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 - 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 - 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 - 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Coordinates of each shell R N= 90 - -5.21014111E-01 2.66066617E+00 -6.27950974E-31 -5.21014111E-01 2.66066617E+00 - -6.27950974E-31 2.00431848E+00 1.74843894E+00 -7.15784069E-31 2.00431848E+00 - 1.74843894E+00 -7.15784069E-31 2.51130000E+00 -8.53383025E-01 2.11457929E-31 - 2.51130000E+00 -8.53383025E-01 2.11457929E-31 5.21014111E-01 -2.66066617E+00 - -2.25178690E-31 5.21014111E-01 -2.66066617E+00 -2.25178690E-31 -2.00431848E+00 - -1.74843894E+00 1.88407149E-31 -2.00431848E+00 -1.74843894E+00 1.88407149E-31 - 3.57970769E+00 3.09952714E+00 -7.32666469E-31 4.47773588E+00 -1.51946054E+00 - -7.51772169E-32 -3.57970769E+00 -3.09952714E+00 1.16658571E-31 1.15348234E+00 - -5.42076472E+00 1.26553226E-30 1.15348234E+00 -5.42076472E+00 1.26553226E-30 - -5.21014111E-01 -7.33122110E+00 2.31623244E-30 -5.21014111E-01 -7.33122110E+00 - 2.31623244E-30 -2.56472577E+00 -6.99660468E+00 2.96116147E-30 3.19026992E+00 - -5.84026548E+00 1.16923417E-30 9.60618268E-02 -9.30900177E+00 2.85816907E-30 - -1.15348234E+00 5.42076472E+00 9.06121070E-32 -1.15348234E+00 5.42076472E+00 - 9.06121070E-32 -3.19026992E+00 5.84026548E+00 4.48394183E-31 5.21014111E-01 - 7.33122110E+00 -8.25961870E-32 5.21014111E-01 7.33122110E+00 -8.25961870E-32 - 2.56472577E+00 6.99660468E+00 -5.50263268E-31 -9.60618268E-02 9.30900177E+00 - 7.56971047E-32 -2.51130000E+00 8.53383025E-01 1.09306498E-31 -2.51130000E+00 - 8.53383025E-01 1.09306498E-31 -4.47773588E+00 1.51946054E+00 2.13691370E-31 -Num ILSW I 100 -ILSW I N= 100 - 0 0 0 0 2 0 - 0 0 0 0 402 -1 - 5 0 0 0 0 0 - 0 0 0 0 1 0 - 0 0 1 0 0 0 - 0 0 100000 0 -1 0 - 0 0 0 0 0 0 - 0 0 0 1 0 0 - 0 -2000000000 1 0 0 0 - 0 0 4 52 0 0 - 0 0 5 0 0 0 - 0 0 0 20 0 1 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 -Num RLSW I 52 -RLSW R N= 52 - 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 - 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 - 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 -MxBond I 3 -NBond I N= 20 - 3 3 3 3 3 1 - 1 1 3 3 1 1 - 1 3 1 3 1 1 - 3 1 -IBond I N= 60 - 2 14 19 1 3 6 - 2 4 7 3 5 9 - 4 8 19 2 0 0 - 3 0 0 5 0 0 - 4 10 12 9 11 13 - 10 0 0 9 0 0 - 10 0 0 1 15 16 - 14 0 0 14 17 18 - 16 0 0 16 0 0 - 1 5 20 19 0 0 -RBond R N= 60 - 1.50000000E+00 1.00000000E+00 2.00000000E+00 1.50000000E+00 1.50000000E+00 - 1.00000000E+00 1.50000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 - 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 - 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 - 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 - 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 - 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 - 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 - 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 - 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 - 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 - 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 -Virial Ratio R 2.017189370503605E+00 -SCF Energy R -3.823081466224431E+02 -Total Energy R -3.823081466224431E+02 -RMS Force R 5.202084607843014E-04 -RMS Density R 8.502145340641047E-09 -Job Status I 3 -Nuclear derivative order I 1 -External E-field R N= 35 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -IOpCl I 0 -IROHF I 0 -Alpha Orbital Energies R N= 60 - -1.00197843E+01 -1.00197364E+01 -1.00080048E+01 -1.00080038E+01 -1.00065885E+01 - -1.00065873E+01 -1.00059266E+01 -1.00057839E+01 -9.99224646E+00 -9.99224638E+00 - -8.09342274E-01 -7.54181981E-01 -7.17924424E-01 -6.99541625E-01 -6.66877126E-01 - -5.88340634E-01 -5.58903389E-01 -5.31799771E-01 -5.09526725E-01 -4.57744425E-01 - -4.39517137E-01 -4.10396380E-01 -3.97876140E-01 -3.96016909E-01 -3.73742148E-01 - -3.50942527E-01 -3.47718724E-01 -3.24305559E-01 -3.11464243E-01 -2.92658106E-01 - -2.87284962E-01 -2.63459294E-01 -2.12337337E-01 -1.94837017E-01 -1.52850276E-01 - 3.78191722E-02 9.03067780E-02 1.10559232E-01 1.82031230E-01 2.72492507E-01 - 3.33030851E-01 3.40217565E-01 3.79582905E-01 3.80662793E-01 4.09471036E-01 - 4.09993209E-01 4.26462192E-01 4.39999058E-01 4.54860189E-01 4.78758025E-01 - 5.25604324E-01 5.47220983E-01 5.76861282E-01 5.98813069E-01 6.23868621E-01 - 6.42426104E-01 6.80114754E-01 7.17856815E-01 7.79523914E-01 7.94238044E-01 -Alpha MO 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6.26171475E-32 6.85233584E-32 2.97487897E-32 - -1.34717307E-31 5.91951655E-32 1.67032570E-31 2.99586340E-31 2.03912212E-31 - 3.05763393E-31 1.56340898E-31 -6.52901422E-32 -7.70590554E-32 7.43881313E-32 - 2.61700061E-32 5.03575499E-32 4.13977257E-32 1.03155762E-31 2.84368250E-02 -Mulliken Charges R N= 20 - -4.52133171E-03 -7.70704388E-02 -7.68788147E-02 -4.52133171E-03 -7.70704388E-02 - 7.88555039E-02 7.77007381E-02 7.88555039E-02 -7.62541396E-02 -1.54870640E-01 - 7.64802077E-02 7.69989479E-02 7.95599670E-02 -7.62541396E-02 7.69989479E-02 - -1.54870640E-01 7.64802077E-02 7.95599670E-02 -7.68788147E-02 7.77007381E-02 -Optimization MaxStp I 120 -Optimization Job offset I 0 -Optimization Num results per geometry I 2 -Optimization Num geometry variables I 60 -Opt point 1 Results for each geome R N= 10 - -3.82294280E+02 0.00000000E+00 -3.82295408E+02 0.00000000E+00 -3.82297719E+02 - 0.00000000E+00 -3.82304540E+02 0.00000000E+00 -3.82308147E+02 0.00000000E+00 -Opt point 1 Geometries R N= 300 - -4.61852303E-01 2.57175186E+00 -4.92529191E-32 2.00333991E+00 1.65634082E+00 - -2.75729772E-32 2.45418931E+00 -9.29862844E-01 -1.22017177E-33 4.61852303E-01 - -2.57175186E+00 7.39048224E-32 -2.00333991E+00 -1.65634082E+00 -1.60341099E-33 - 3.59463388E+00 2.97882103E+00 -9.58639815E-32 4.39972102E+00 -1.64010809E+00 - 1.91264749E-31 -3.59463388E+00 -2.97882103E+00 -1.01351245E-31 9.26183820E-01 - -5.34094199E+00 1.74194188E-31 -9.26183472E-01 -7.07559224E+00 1.62967386E-31 - -2.91713099E+00 -6.45506710E+00 1.67670492E-31 2.92132640E+00 -5.91282403E+00 - 2.49046266E-31 -5.48034552E-01 -9.06192442E+00 2.14499542E-31 -9.26183820E-01 - 5.34094199E+00 -8.46355452E-32 -2.92132640E+00 5.91282403E+00 -2.08791429E-31 - 9.26183472E-01 7.07559224E+00 -2.96441604E-32 2.91713099E+00 6.45506710E+00 - -1.24649747E-32 5.48034552E-01 9.06192442E+00 -9.57645102E-32 -2.45418931E+00 - 9.29862844E-01 -1.46691248E-31 -4.39972102E+00 1.64010809E+00 -2.49617525E-31 - -4.58225839E-01 2.57615297E+00 -9.15291275E-32 2.00724586E+00 1.65536018E+00 - -8.27430822E-32 2.45411970E+00 -9.32826473E-01 4.80417711E-32 4.58225839E-01 - -2.57615297E+00 -3.09802151E-31 -2.00724586E+00 -1.65536018E+00 5.51397783E-32 - 3.60124551E+00 2.97454323E+00 8.62692658E-33 4.39894127E+00 -1.64536077E+00 - -1.23685059E-31 -3.60124551E+00 -2.97454323E+00 2.73394261E-31 9.23743480E-01 - -5.34698339E+00 3.13478825E-31 -9.23743480E-01 -7.08712033E+00 6.44625079E-32 - -2.91668537E+00 -6.47551620E+00 1.48088890E-31 2.91977050E+00 -5.91615176E+00 - 3.73914685E-31 -5.38453871E-01 -9.07391401E+00 2.78935233E-31 -9.23743480E-01 - 5.34698339E+00 4.75382080E-31 -2.91977050E+00 5.91615176E+00 8.09376672E-31 - 9.23743480E-01 7.08712033E+00 4.98581842E-31 2.91668537E+00 6.47551620E+00 - 2.18239246E-31 5.38453871E-01 9.07391401E+00 7.07140898E-31 -2.45411970E+00 - 9.32826473E-01 3.32587030E-31 -4.39894127E+00 1.64536077E+00 6.60124131E-31 - -4.65048416E-01 2.58424013E+00 -1.22797450E-31 2.01565256E+00 1.67042528E+00 - -1.31989509E-31 2.47578157E+00 -9.22460834E-01 -2.38992021E-31 4.65048416E-01 - -2.58424013E+00 -1.73025390E-31 -2.01565256E+00 -1.67042528E+00 -4.15523399E-32 - 3.59954073E+00 3.00240866E+00 -4.43019686E-31 4.42395033E+00 -1.62710233E+00 - -3.05659788E-31 -3.59954073E+00 -3.00240866E+00 9.59359874E-32 9.32224331E-01 - -5.35798970E+00 3.09046128E-31 -9.32224331E-01 -7.08149044E+00 5.05096154E-31 - -2.90978264E+00 -6.42641033E+00 3.25428164E-31 2.92727734E+00 -5.93204936E+00 - -1.84730163E-32 -5.73521467E-01 -9.08004215E+00 4.58578193E-31 -9.32224331E-01 - 5.35798970E+00 8.53843247E-32 -2.92727734E+00 5.93204936E+00 2.63034996E-31 - 9.32224331E-01 7.08149044E+00 3.21231869E-31 2.90978264E+00 6.42641033E+00 - 3.41151751E-31 5.73521467E-01 9.08004215E+00 3.30282712E-31 -2.47578157E+00 - 9.22460834E-01 -3.31574414E-32 -4.42395033E+00 1.62710233E+00 1.04530457E-31 - -4.38348733E-01 2.62946256E+00 -8.80772975E-32 2.05328340E+00 1.66910336E+00 - -9.21036370E-34 2.49020826E+00 -9.41451701E-01 -5.06339454E-32 4.38348733E-01 - -2.62946256E+00 -2.16374484E-31 -2.05328340E+00 -1.66910336E+00 1.81789201E-32 - 3.65268921E+00 2.98493055E+00 -1.57236101E-31 4.43378011E+00 -1.66479053E+00 - -1.12646938E-31 -3.65268921E+00 -2.98493055E+00 -2.71710119E-31 9.19708566E-01 - -5.41450497E+00 2.14469500E-31 -9.19708566E-01 -7.16866485E+00 4.79310216E-31 - -2.90239326E+00 -6.55345988E+00 -8.41210926E-32 2.92250639E+00 -5.96699089E+00 - -7.94379213E-32 -5.21942513E-01 -9.18118164E+00 1.77242871E-31 -9.19708566E-01 - 5.41450497E+00 2.14476720E-31 -2.92250639E+00 5.96699089E+00 5.08384141E-31 - 9.19708566E-01 7.16866485E+00 3.26808573E-31 2.90239326E+00 6.55345988E+00 - 4.87180487E-31 5.21942513E-01 9.18118164E+00 2.68961232E-31 -2.49020826E+00 - 9.41451701E-01 6.78918292E-32 -4.43378011E+00 1.66479053E+00 1.40393245E-32 - -5.21014111E-01 2.66066617E+00 -6.27950974E-31 2.00431848E+00 1.74843894E+00 - -7.15784069E-31 2.51130000E+00 -8.53383025E-01 2.11457929E-31 5.21014111E-01 - -2.66066617E+00 -2.25178690E-31 -2.00431848E+00 -1.74843894E+00 1.88407149E-31 - 3.57970769E+00 3.09952714E+00 -7.32666469E-31 4.47773588E+00 -1.51946054E+00 - -7.51772169E-32 -3.57970769E+00 -3.09952714E+00 1.16658571E-31 1.15348234E+00 - -5.42076472E+00 1.26553226E-30 -5.21014111E-01 -7.33122110E+00 2.31623244E-30 - -2.56472577E+00 -6.99660468E+00 2.96116147E-30 3.19026992E+00 -5.84026548E+00 - 1.16923417E-30 9.60618268E-02 -9.30900177E+00 2.85816907E-30 -1.15348234E+00 - 5.42076472E+00 9.06121070E-32 -3.19026992E+00 5.84026548E+00 4.48394183E-31 - 5.21014111E-01 7.33122110E+00 -8.25961870E-32 2.56472577E+00 6.99660468E+00 - -5.50263268E-31 -9.60618268E-02 9.30900177E+00 7.56971047E-32 -2.51130000E+00 - 8.53383025E-01 1.09306498E-31 -4.47773588E+00 1.51946054E+00 2.13691370E-31 -Opt point 1 Gradient at each geome R N= 300 - -1.81168118E-02 -4.70880119E-02 1.66012633E-30 -2.48973270E-02 1.55979664E-03 - -2.58836216E-31 -4.12431660E-02 -2.59252647E-02 -2.32847094E-30 1.81168118E-02 - 4.70880119E-02 -4.89455381E-32 2.48973270E-02 -1.55979664E-03 2.56360821E-30 - -9.31256477E-04 1.51277084E-03 -2.58894845E-31 -1.02872606E-03 1.11178845E-03 - 8.28123170E-31 9.31256477E-04 -1.51277084E-03 -5.59024841E-31 9.21957481E-04 - 1.07251402E-02 7.20598628E-33 6.07862829E-03 -2.27980251E-02 -2.23476526E-31 - -5.67984936E-03 8.89487362E-03 6.99327951E-32 -7.65882423E-04 1.57952781E-03 - 2.75602485E-31 -2.93627657E-03 2.18560596E-02 1.00168407E-31 -9.21957481E-04 - -1.07251402E-02 -5.34906349E-31 7.65882423E-04 -1.57952781E-03 -4.68204215E-31 - -6.07862829E-03 2.27980251E-02 3.47339134E-31 5.67984936E-03 -8.89487362E-03 - 4.16577252E-33 2.93627657E-03 -2.18560596E-02 -1.66709797E-31 4.12431660E-02 - 2.59252647E-02 -5.71478389E-31 1.02872606E-03 -1.11178845E-03 -4.35254144E-31 - -1.74421455E-02 -4.55766803E-02 -1.30954819E-29 -2.37913973E-02 1.67023368E-03 - -5.27004402E-31 -3.95435433E-02 -2.50554093E-02 9.92910240E-30 1.74421455E-02 - 4.55766803E-02 -1.36434737E-29 2.37913973E-02 -1.67023368E-03 -3.07442972E-30 - -9.51090064E-04 1.29994261E-03 8.03755256E-31 -1.00746032E-03 1.10173078E-03 - -2.53585196E-31 9.51090064E-04 -1.29994261E-03 1.20368140E-30 9.06138875E-04 - 1.00866003E-02 7.00715778E-30 5.88595000E-03 -2.21630936E-02 -5.69223327E-31 - -5.36998182E-03 8.48980884E-03 2.02995760E-31 -7.73631838E-04 1.51717756E-03 - 7.23820640E-31 -2.89050685E-03 2.09861596E-02 1.16546879E-30 -9.06138875E-04 - -1.00866003E-02 1.29059186E-30 7.73631838E-04 -1.51717756E-03 1.67198455E-30 - -5.88595000E-03 2.21630936E-02 2.56440621E-30 5.36998182E-03 -8.48980884E-03 - -8.16146703E-31 2.89050685E-03 -2.09861596E-02 1.04156690E-30 3.95435433E-02 - 2.50554093E-02 2.63244969E-30 1.00746032E-03 -1.10173078E-03 1.74431499E-30 - -1.20440576E-02 -3.59249190E-02 -2.95805545E-30 -1.70844302E-02 4.55340482E-03 - 4.09048928E-30 -2.72071050E-02 -2.07357607E-02 5.47886315E-31 1.20440576E-02 - 3.59249190E-02 -6.65032668E-30 1.70844302E-02 -4.55340482E-03 9.23020846E-31 - -1.09503931E-03 2.09691397E-03 -1.32650775E-30 -7.41071066E-04 1.46993661E-03 - 2.88544589E-32 1.09503931E-03 -2.09691397E-03 6.84465082E-31 1.30907119E-03 - 8.69475897E-03 8.47595920E-31 3.43929181E-03 -1.98507045E-02 3.49528167E-30 - -4.45466000E-03 1.01659064E-02 -6.42597453E-31 -4.90944487E-04 1.61265963E-03 - -9.68967165E-31 -1.83144969E-03 1.77610908E-02 1.51235441E-31 -1.30907119E-03 - -8.69475897E-03 -2.83001791E-30 4.90944487E-04 -1.61265963E-03 8.44095041E-31 - -3.43929181E-03 1.98507045E-02 1.82365601E-30 4.45466000E-03 -1.01659064E-02 - 4.00825102E-31 1.83144969E-03 -1.77610908E-02 2.12568066E-31 2.72071050E-02 - 2.07357607E-02 6.72947460E-31 7.41071066E-04 -1.46993661E-03 6.54139764E-31 - -3.48249452E-03 -1.61335845E-02 -6.34217632E-30 -4.84457235E-03 5.08213619E-03 - 2.72945814E-30 -6.66969189E-03 -1.07896156E-02 4.44196770E-30 3.48249452E-03 - 1.61335845E-02 -7.72846842E-30 4.84457235E-03 -5.08213619E-03 2.58857565E-30 - -1.05728469E-03 1.50364869E-03 -6.15050599E-31 -1.83838001E-04 1.13164804E-03 - -1.70735488E-32 1.05728469E-03 -1.50364869E-03 -1.12569160E-30 2.06564688E-03 - 3.50573444E-03 -6.25815546E-31 -7.68256438E-04 -1.23234859E-02 6.28036083E-30 - -1.18517153E-03 8.02542856E-03 -2.14201842E-30 -3.89277950E-05 1.31506243E-03 - -8.69999825E-31 -3.76637860E-04 8.18679012E-03 -7.96644642E-31 -2.06564688E-03 - -3.50573444E-03 -1.02160373E-30 3.89277950E-05 -1.31506243E-03 1.39681564E-30 - 7.68256438E-04 1.23234859E-02 1.12653124E-30 1.18517153E-03 -8.02542856E-03 - 8.97596243E-31 3.76637860E-04 -8.18679012E-03 -9.52078088E-32 6.66969189E-03 - 1.07896156E-02 2.03845348E-30 1.83838001E-04 -1.13164804E-03 -1.18821844E-31 - 8.00033667E-04 -1.26241380E-04 -1.44894885E-29 -4.66003739E-04 3.16814225E-04 - -9.51824716E-30 5.83876379E-04 -3.64270494E-04 1.61134028E-29 -8.00033667E-04 - 1.26241380E-04 -2.10549809E-29 4.66003739E-04 -3.16814225E-04 6.79111930E-30 - 6.47971627E-05 9.78083222E-04 1.84282486E-30 -1.28897107E-05 -1.12999874E-04 - -3.01585159E-31 -6.47971627E-05 -9.78083222E-04 -9.38635477E-31 7.89773352E-04 - -9.38578909E-04 -7.17326237E-30 -1.23477040E-03 -3.83377140E-04 2.71253421E-30 - 1.03345215E-04 1.41908401E-03 2.90770844E-30 2.40319988E-04 5.10283964E-04 - 1.09564209E-30 4.08399570E-04 -1.08981699E-04 2.16548030E-30 -7.89773352E-04 - 9.38578909E-04 6.30334378E-30 -2.40319988E-04 -5.10283964E-04 1.64996869E-30 - 1.23477040E-03 3.83377140E-04 5.34902617E-30 -1.03345215E-04 -1.41908401E-03 - -9.94362237E-31 -4.08399570E-04 1.08981699E-04 1.68016948E-30 -5.83876379E-04 - 3.64270494E-04 5.04805076E-30 1.28897107E-05 1.12999874E-04 8.10953236E-31 -Optimization Number of geometries I N= 1 - 5 -ONIOM Charges I N= 16 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 -ONIOM Multiplicities I N= 16 - 1 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 -Atom Layers I N= 20 - 1 1 1 1 1 1 - 1 1 1 1 1 1 - 1 1 1 1 1 1 - 1 1 -Atom Modifiers I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Force Field I 0 -Atom Modified Types C N= 20 - - - - -Int Atom Modified Types I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Link Atoms I N= 20 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 0 0 0 0 - 0 0 -Atom Modified MM Charges R N= 20 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Link Distances R N= 80 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Cartesian Gradient R N= 60 - 8.00033667E-04 -1.26241380E-04 1.14033017E-19 -4.66003739E-04 3.16814225E-04 - -7.04224668E-20 5.83876379E-04 -3.64270494E-04 8.76979905E-20 -8.00033667E-04 - 1.26241380E-04 -1.14033017E-19 4.66003739E-04 -3.16814225E-04 7.04224668E-20 - 6.47971627E-05 9.78083222E-04 -7.01577944E-21 -1.28897107E-05 -1.12999874E-04 - 5.43688411E-23 -6.47971627E-05 -9.78083222E-04 7.01577944E-21 7.89773352E-04 - -9.38578909E-04 1.25955201E-19 -1.23477040E-03 -3.83377140E-04 -1.66490165E-19 - 1.03345215E-04 1.41908401E-03 -8.87312951E-21 2.40319988E-04 5.10283964E-04 - 2.52394287E-20 4.08399570E-04 -1.08981699E-04 5.89437280E-20 -7.89773352E-04 - 9.38578909E-04 -1.25955201E-19 -2.40319988E-04 -5.10283964E-04 -2.52394287E-20 - 1.23477040E-03 3.83377140E-04 1.66490165E-19 -1.03345215E-04 -1.41908401E-03 - 8.87312951E-21 -4.08399570E-04 1.08981699E-04 -5.89437280E-20 -5.83876379E-04 - 3.64270494E-04 -8.76979905E-20 1.28897107E-05 1.12999874E-04 -5.43688410E-23 -Nonadiabatic coupling R N= 60 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Dipole Moment R N= 3 - 1.84322271E-14 -5.29908993E-14 -2.86057603E-29 -Quadrupole Moment R N= 6 - 2.20101818E+00 1.83463021E+00 -4.03564840E+00 -5.28533493E-02 2.06773510E-29 - 2.87758128E-28 -QEq coupling tensors R N= 120 - -5.61349255E-02 9.51980874E-03 -7.90958893E-02 -2.63897553E-31 1.38975253E-31 - 1.35230815E-01 -7.97853855E-02 6.82690042E-03 -7.81781290E-02 1.71518743E-31 - -1.73019799E-31 1.57963514E-01 -8.02037124E-02 -4.89030777E-03 -7.87616256E-02 - 4.52293058E-32 -6.63253768E-31 1.58965338E-01 -5.61349255E-02 9.51980874E-03 - -7.90958893E-02 2.89103169E-31 -4.95190782E-31 1.35230815E-01 -7.97853855E-02 - 6.82690042E-03 -7.81781290E-02 -1.65324044E-31 -2.86512053E-32 1.57963514E-01 - -1.08502616E-01 -2.14341121E-01 -4.39408950E-02 8.61783800E-31 7.25680607E-31 - 1.52443511E-01 -2.46983156E-01 1.31388124E-01 9.52092551E-02 -1.12277607E-31 - -8.01572976E-32 1.51773901E-01 -1.08502616E-01 -2.14341121E-01 -4.39408950E-02 - -2.35913894E-32 -2.47725336E-31 1.52443511E-01 -5.49070354E-02 1.08369122E-02 - -9.83149247E-02 -5.48889207E-31 -9.43450364E-31 1.53221960E-01 -9.16171182E-02 - -9.01629563E-03 -9.64626513E-02 -2.72922063E-31 -2.68662013E-31 1.88079769E-01 - -2.84592224E-01 7.08611836E-02 1.31266319E-01 3.55234982E-30 -5.54308397E-31 - 1.53325905E-01 -2.71339781E-01 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -Gaussian Version C N= 2 -ES64L-G16RevA.03 diff --git a/FChk/Gaussian16/dvb_sp_unconverged.out b/FChk/Gaussian16/dvb_sp_unconverged.out deleted file mode 100644 index a242d4e..0000000 --- a/FChk/Gaussian16/dvb_sp_unconverged.out +++ /dev/null @@ -1,396 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe "/tmp/Gau-3987539.inp" -scrdir="/tmp/" - Entering Link 1 = /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe PID= 3987540. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 - 7-Apr-2024 - ****************************************** - %chk=dvb_sp_unconverged.chk - ------------------------------- - #p b3lyp/sto-3g scf(maxcycle=4) - ------------------------------- - 1/38=1,172=1/1; - 2/12=2,17=6,18=5,40=1/2; - 3/6=3,11=2,25=1,30=1,74=-5/1,2,3; - 4//1; - 5/5=2,7=4,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 99/5=1,9=1/99; - Leave Link 1 at Sun Apr 7 14:48:30 2024, MaxMem= 0 cpu: 0.0 elap: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l101.exe) - ------------------------------------- - dvb scf not allowed to converge fully - ------------------------------------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - C 0.26945 1.41012 0. - C -1.06479 0.92066 0. - C -1.32539 -0.45706 0. - C -0.26945 -1.41012 0. - C 1.06479 -0.92066 0. - H -1.90447 1.62752 0. - H -2.36476 -0.81304 0. - H 1.90447 -1.62752 0. - C -0.60369 -2.86996 0. - C 0.26945 -3.89207 0. - H 1.35518 -3.74231 0. - H -1.68186 -3.09015 0. - H -0.07425 -4.93303 0. - C 0.60369 2.86996 0. - H 1.68186 3.09015 0. - C -0.26945 3.89207 0. - H -1.35518 3.74231 0. - H 0.07425 4.93303 0. - C 1.32539 0.45706 0. - H 2.36476 0.81304 0. - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 12 12 1 1 1 12 12 - AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 - NucSpn= 0 0 0 0 0 1 1 1 0 0 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 - AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 - - Atom 11 12 13 14 15 16 17 18 19 20 - IAtWgt= 1 1 1 12 1 12 1 1 12 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 - NucSpn= 1 1 1 0 1 0 1 1 0 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 - Leave Link 101 at Sun Apr 7 14:48:30 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 - (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.269445 1.410118 0.000000 - 2 6 0 -1.064785 0.920662 0.000000 - 3 6 0 -1.325389 -0.457058 0.000000 - 4 6 0 -0.269445 -1.410118 0.000000 - 5 6 0 1.064785 -0.920662 0.000000 - 6 1 0 -1.904470 1.627522 0.000000 - 7 1 0 -2.364759 -0.813041 0.000000 - 8 1 0 1.904470 -1.627522 0.000000 - 9 6 0 -0.603688 -2.869960 0.000000 - 10 6 0 0.269445 -3.892070 0.000000 - 11 1 0 1.355175 -3.742314 0.000000 - 12 1 0 -1.681859 -3.090152 0.000000 - 13 1 0 -0.074247 -4.933029 0.000000 - 14 6 0 0.603688 2.869960 0.000000 - 15 1 0 1.681859 3.090152 0.000000 - 16 6 0 -0.269445 3.892070 0.000000 - 17 1 0 -1.355175 3.742314 0.000000 - 18 1 0 0.074247 4.933029 0.000000 - 19 6 0 1.325389 0.457058 0.000000 - 20 1 0 2.364759 0.813041 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.421174 0.000000 - 3 C 2.455574 1.402151 0.000000 - 4 C 2.871260 2.462743 1.422442 0.000000 - 5 C 2.462743 2.815234 2.434720 1.421174 0.000000 - 6 H 2.184759 1.097598 2.163518 3.449719 3.912763 - 7 H 3.446950 2.166947 1.098642 2.178725 3.431232 - 8 H 3.449719 3.912763 3.435400 2.184759 1.097598 - 9 C 4.368229 3.818563 2.518521 1.497617 2.565846 - 10 C 5.302188 4.994253 3.787189 2.539781 3.076009 - 11 H 5.265583 5.253528 4.240086 2.842275 2.836555 - 12 H 4.905101 4.058006 2.657114 2.194864 3.500106 - 13 H 6.352451 5.936907 4.647545 3.528315 4.170909 - 14 C 1.497617 2.565846 3.845827 4.368229 3.818563 - 15 H 2.194864 3.500106 4.650402 4.905101 4.058006 - 16 C 2.539781 3.076009 4.475481 5.302188 4.994253 - 17 H 2.842275 2.836555 4.199478 5.265583 5.253528 - 18 H 3.528315 4.170909 5.568844 6.352451 5.936907 - 19 C 1.422442 2.434720 2.803967 2.455574 1.402151 - 20 H 2.178725 3.431232 3.902607 3.446950 2.166947 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.483589 0.000000 - 8 H 5.010323 4.346228 0.000000 - 9 C 4.681814 2.707820 2.799019 0.000000 - 10 C 5.932268 4.052092 2.793114 1.344273 0.000000 - 11 H 6.281753 4.734823 2.184965 2.144329 1.096009 - 12 H 4.722923 2.377307 3.873118 1.100426 2.109659 - 13 H 6.811061 4.713889 3.852492 2.129921 1.096230 - 14 C 2.799019 4.730346 4.681814 5.865530 6.770286 - 15 H 3.873118 5.622280 4.722923 6.383311 7.123646 - 16 C 2.793114 5.150574 5.932268 6.770286 7.802771 - 17 H 2.184965 4.665889 6.281753 6.654840 7.805332 - 18 H 3.852492 6.242281 6.811061 7.832384 8.827257 - 19 C 3.435400 3.902607 2.163518 3.845827 4.475481 - 20 H 4.346228 5.001248 2.483589 4.730346 5.150574 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 3.106266 0.000000 - 13 H 1.860390 2.445529 0.000000 - 14 C 6.654840 6.383311 7.832384 0.000000 - 15 H 6.840271 7.036388 8.213120 1.100426 0.000000 - 16 C 7.805332 7.123646 8.827257 1.344273 2.109659 - 17 H 7.960255 6.840271 8.769399 2.144329 3.106266 - 18 H 8.769399 8.213120 9.867175 2.129921 2.445529 - 19 C 4.199478 4.650402 5.568844 2.518521 2.657114 - 20 H 4.665889 5.622280 6.242281 2.707820 2.377307 - 16 17 18 19 20 - 16 C 0.000000 - 17 H 1.096009 0.000000 - 18 H 1.096230 1.860390 0.000000 - 19 C 3.787189 4.240086 4.647545 0.000000 - 20 H 4.052092 4.734823 4.713889 1.098642 0.000000 - Stoichiometry C10H10 - Framework group C2H[SGH(C10H10)] - Deg. of freedom 19 - Full point group C2H NOp 4 - Largest Abelian subgroup C2H NOp 4 - Largest concise Abelian subgroup C2 NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.269445 -1.410118 -0.000000 - 2 6 0 -1.064785 -0.920662 -0.000000 - 3 6 0 -1.325389 0.457058 0.000000 - 4 6 0 -0.269445 1.410118 -0.000000 - 5 6 0 1.064785 0.920662 -0.000000 - 6 1 0 -1.904470 -1.627522 -0.000000 - 7 1 0 -2.364759 0.813041 0.000000 - 8 1 0 1.904470 1.627522 -0.000000 - 9 6 0 -0.603688 2.869960 0.000000 - 10 6 0 0.269445 3.892070 0.000000 - 11 1 0 1.355175 3.742314 0.000000 - 12 1 0 -1.681859 3.090152 0.000000 - 13 1 0 -0.074247 4.933029 0.000000 - 14 6 0 0.603688 -2.869960 0.000000 - 15 1 0 1.681859 -3.090152 0.000000 - 16 6 0 -0.269445 -3.892070 0.000000 - 17 1 0 -1.355175 -3.742314 0.000000 - 18 1 0 0.074247 -4.933029 0.000000 - 19 6 0 1.325389 -0.457058 0.000000 - 20 1 0 2.364759 -0.813041 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 4.6266359 0.6849065 0.5965900 - Leave Link 202 at Sun Apr 7 14:48:30 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) - Standard basis: STO-3G (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 25 symmetry adapted cartesian basis functions of AG symmetry. - There are 5 symmetry adapted cartesian basis functions of BG symmetry. - There are 5 symmetry adapted cartesian basis functions of AU symmetry. - There are 25 symmetry adapted cartesian basis functions of BU symmetry. - There are 25 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of BG symmetry. - There are 5 symmetry adapted basis functions of AU symmetry. - There are 25 symmetry adapted basis functions of BU symmetry. - 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions - 35 alpha electrons 35 beta electrons - nuclear repulsion energy 445.8952119585 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Apr 7 14:48:30 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25 - NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. - Leave Link 302 at Sun Apr 7 14:48:31 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.3 - (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Apr 7 14:48:31 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 - (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) - ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -382.205679244189 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess orbital symmetries: - Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) - (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) - (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) - (AG) (BG) (AU) (BG) (BG) - Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) - (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) - (AG) (AG) (BU) (AG) (BU) - The electronic state of the initial guess is 1-AG. - Leave Link 401 at Sun Apr 7 14:48:31 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.6 - (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) - Keep R1 ints in memory in symmetry-blocked form, NReq=2566210. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 104857600 LenX= 104337807 LenY= 104334147 - Requested convergence on RMS density matrix=1.00D-08 within 4 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -382.254547161634 - DIIS: error= 1.76D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.254547161634 IErMin= 1 ErrMin= 1.76D-02 - ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-02 BMatP= 3.90D-02 - IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.191 Goal= None Shift= 0.000 - GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=7.80D-03 MaxDP=9.48D-02 OVMax= 3.59D-02 - - Failed to achieve initial convergence to 1.0D-08 in 1 cycles. - Switch to full accuracy anyway. - Cycle 2 Pass 1 IDiag 1: - E= -382.283408903273 Delta-E= -0.028861741639 Rises=F Damp=T - DIIS: error= 5.39D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -382.283408903273 IErMin= 1 ErrMin= 5.39D-03 - ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 3.09D-03 - IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.191 Goal= None Shift= 0.000 - RMSDP=7.80D-03 MaxDP=9.48D-02 DE=-2.89D-02 OVMax= 4.26D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -382.305853728509 Delta-E= -0.022444825237 Rises=F Damp=F - DIIS: error= 5.60D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -382.305853728509 IErMin= 1 ErrMin= 5.39D-03 - ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 3.09D-03 - IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 - Coeff-Com: 0.413D+00 0.587D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.390D+00 0.610D+00 - Gap= 0.190 Goal= None Shift= 0.000 - RMSDP=1.42D-03 MaxDP=3.27D-02 DE=-2.24D-02 OVMax= 2.51D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -382.307260193911 Delta-E= -0.001406465402 Rises=F Damp=F - DIIS: error= 4.35D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -382.307260193911 IErMin= 3 ErrMin= 4.35D-03 - ErrMax= 4.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-04 BMatP= 1.75D-03 - IDIUse=3 WtCom= 9.56D-01 WtEn= 4.35D-02 - Coeff-Com: 0.137D+00 0.399D+00 0.464D+00 - Coeff-En: 0.000D+00 0.309D+00 0.691D+00 - Coeff: 0.131D+00 0.395D+00 0.474D+00 - Gap= 0.190 Goal= None Shift= 0.000 - RMSDP=6.24D-04 MaxDP=1.56D-02 DE=-1.41D-03 OVMax= 1.27D-02 - - >>>>>>>>>> Convergence criterion not met. - SCF Done: E(RB3LYP) = -382.307260194 A.U. after 5 cycles - NFock= 4 Conv=0.62D-03 -V/T= 2.0172 - KE= 3.758584123180D+02 PE=-1.776542317566D+03 EE= 5.724814330956D+02 - Convergence failure -- run terminated. - Error termination via Lnk1e in /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe at Sun Apr 7 14:48:33 2024. - Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. - Elapsed time: 0 days 0 hours 0 minutes 2.4 seconds. - File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/FChk/QChem5.3/dvb_gopt_unconverged.in b/FChk/QChem5.3/dvb_gopt_unconverged.in new file mode 100644 index 0000000..6b655e4 --- /dev/null +++ b/FChk/QChem5.3/dvb_gopt_unconverged.in @@ -0,0 +1,35 @@ +$comment + Divinylbenzene, geometry optimization, RB3LYP/STO-3G +$end + +$rem + jobtype = opt + method = b3lyp + basis = sto-3g + gui = 2 + geom_opt_max_cycles = 2 +$end + +$molecule + 0 1 + C 0.27867948 -1.36683162 0.00000000 + C 1.32303041 -0.44173575 0.00000000 + C 1.04434506 0.92484978 0.00000000 + C -0.27867948 1.36683162 0.00000000 + C -1.32303041 0.44173575 0.00000000 + C -1.04434506 -0.92484978 0.00000000 + H 2.36595443 -0.79037726 0.00000000 + H 1.86746094 1.65407997 0.00000000 + H -2.36595443 0.79037726 0.00000000 + H -1.86746094 -1.65407997 0.00000000 + C -0.58659169 2.87589931 0.00000000 + C 0.36350188 3.80076420 0.00000000 + H -1.65647768 3.12394312 0.00000000 + H 0.14429560 4.87693235 0.00000000 + H 1.43338788 3.55272039 0.00000000 + C 0.58659169 -2.87589931 0.00000000 + C -0.36350188 -3.80076420 0.00000000 + H 1.65647768 -3.12394312 0.00000000 + H -0.14429560 -4.87693235 0.00000000 + H -1.43338788 -3.55272039 0.00000000 +$end diff --git a/FChk/QChem5.3/dvb_sp_unconverged.in b/FChk/QChem5.3/dvb_sp_unconverged.in new file mode 100644 index 0000000..17acb7a --- /dev/null +++ b/FChk/QChem5.3/dvb_sp_unconverged.in @@ -0,0 +1,43 @@ +$comment + Divinylbenzene, single point, RB3LYP/STO-3G +$end + +$rem + method = b3lyp + basis = sto-3g + scf_final_print = 2 + print_general_basis = true + print_orbitals = true + lowdin_population = true + chelpg = true + esp_charges = 1 + hirshfeld = true + cm5 = true + molden_format = false + gui = 2 + max_scf_cycles = 5 +$end + +$molecule + 0 1 + C 0.27867948 -1.36683162 0.00000000 + C 1.32303041 -0.44173575 0.00000000 + C 1.04434506 0.92484978 0.00000000 + C -0.27867948 1.36683162 0.00000000 + C -1.32303041 0.44173575 0.00000000 + C -1.04434506 -0.92484978 0.00000000 + H 2.36595443 -0.79037726 0.00000000 + H 1.86746094 1.65407997 0.00000000 + H -2.36595443 0.79037726 0.00000000 + H -1.86746094 -1.65407997 0.00000000 + C -0.58659169 2.87589931 0.00000000 + C 0.36350188 3.80076420 0.00000000 + H -1.65647768 3.12394312 0.00000000 + H 0.14429560 4.87693235 0.00000000 + H 1.43338788 3.55272039 0.00000000 + C 0.58659169 -2.87589931 0.00000000 + C -0.36350188 -3.80076420 0.00000000 + H 1.65647768 -3.12394312 0.00000000 + H -0.14429560 -4.87693235 0.00000000 + H -1.43338788 -3.55272039 0.00000000 +$end diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 935db82..603b98a 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -1,3 +1,4 @@ +--- # Each entry in the `regressions` list corresponds to a single regression test. # An entry may be parsed and/or tested. # The keys in each entry are: @@ -130,8 +131,12 @@ regressions: - loc_entry: DALTON/DALTON-2018/tdpbe_2000_sym.out - loc_entry: DALTON/DALTON-2018/tdpbe_normal.out - loc_entry: DALTON/DALTON-2018/tdpbe_normal_sym.out - - loc_entry: FChk/Gaussian03/dvb_gopt_unconverged.fchk - - loc_entry: FChk/Gaussian16/dvb_gopt_unconverged.fchk + - loc_entry: FChk/Gaussian03/dvb_gopt_qchem.fchk + - loc_entry: FChk/Gaussian03/dvb_gopt_qchem_unconverged.fchk + - loc_entry: FChk/Gaussian09/dvb_gopt_qchem.fchk + - loc_entry: FChk/Gaussian09/dvb_gopt_qchem_unconverged.fchk + - loc_entry: FChk/Gaussian16/dvb_gopt_qchem.fchk + - loc_entry: FChk/Gaussian16/dvb_gopt_qchem_unconverged.fchk - loc_entry: FChk/QChem5.3/dvb_gopt_unconverged.in.fchk - loc_entry: FChk/QChem5.3/dvb_sp_unconverged.in.fchk - loc_entry: GAMESS-UK/GAMESS-UK6.0/dscf_4.out