* imidazole vibrational analysis of gaussian calculation
* 

!copy imid_freq_hf631gs.sec, force constants in cartesian 
!coordinates to fort.2
system "cp imid_freq_hf631gs.sec fort.2"

!Atom order of ab initio calculation must be in identical
!order as in CHARMM, otherwise the MOLVIB input must
!be redefined.

!atom numbering
!1  cg
!2  hg
!3  cd2
!4  hd2
!5  nd1
!6  hd1
!7  ce1
!8  he1
!9  ne2

MOLVIB NDI1 21 NDI2 21 NDI3 31 NATOm 9 NOTOpology
GFX
PRNT    0
DIM    39   39   57
CART     9    0                    !Input orientation
    0.645659   -0.947367    0.026516 12.01100
    1.134875   -1.896760    0.055642 1.00800
    1.115295    0.317330   -0.030435 12.01100
    2.133909    0.643195   -0.059638 1.00800
   -0.720470   -0.823206    0.043781 14.00700
   -1.383634   -1.561534    0.083324 1.00800
   -0.992755    0.497504   -0.003341 12.01100
   -1.995315    0.873848   -0.001797 1.00800
    0.077752    1.214129   -0.048635 14.00700
IC
 1  7  9  0  0   !1  ce1-ne2
 1  9  1  0  0   !2  ne2-cg
 1  1  3  0  0   !3  cg-cd2
 1  3  5  0  0   !4  cd2-nd1
 1  5  7  0  0   !5  nd1-ce1
 1  1  2  0  0   !6  cg-hg
 1  3  4  0  0   !7  cd2-hd2
 1  5  6  0  0   !8  nd1-hd1
 1  7  8  0  0   !9  ce1-he1
 2  5  7  9  0   !10 nd1-ce1-ne2: a1, 5-mem ring
 2  7  9  3  0   !11 ce1-ne2-cd2: a2
 2  9  3  1  0   !12 ne2-cd2-cg: a3
 2  3  1  5  0   !13 cd2-cg-nd1: a4
 2  1  5  7  0   !14 cg-nd1-ce1: a5
 2  3  1  2  0   !15 cd2-cg-hg
 2  5  1  2  0   !16 nd1-cg-hg
 2  9  3  4  0   !17 ne2-cd2-hd2
 2  1  3  4  0   !18 cg-cd2-hd2
 2  9  7  8  0   !19 ne2-ce1-he1
 2  5  7  8  0   !20 nd1-ce1-he1
 2  7  5  6  0   !21 ce1-nd1-hd1
 2  1  5  6  0   !22 cg-nd1-hd1
 3  2  3  5  1   !23 hg-cd2-nd1-cg,   wilson wags to treat hydrogen 
 3  4  1  9  3   !24 hd2-cg-ne2-cd2,  out-of-plane motions
 3  6  1  7  5   !25 hd1-cg-ce1-nd1
 3  8  9  5  7   !26 he1-ne2-nd1-ce1
 4  1  5  7  9   !27 cg-nd1-ce1-ne2, t1
 4  3  1  5  7   !28 cd2-cg-nd1-ne2, t5
 4  9  3  1  5   !29 ne2-cd2-cg-nd1, t4
 4  7  9  3  1   !30 ce1-ne2-cd2-cg, t3
 4  5  7  9  3   !31 nd1-ce1-ne2-cd2, t2
UMAT     0    1    0           ! row normalization
  1  1  1.          2  2  1.          3  3  1.          4  4  1.
  5  5  1.          6  6  1.          7  7  1.          8  8  1.
  9  9  1. 
 10 10  1.         10 11 -0.81       10 12  0.31       10 13  0.31
 10 14 -0.81    
 11 11 -1.12       11 12  1.81       11 13 -1.81       11 14  1.12
 12 27  0.31       12 28 -0.81       12 29  1.0        12 30 -0.81
 12 31  0.31
 13 27 -1.81       13 28  1.12       13 30 -1.12       13 31  1.81
 14 15  1.         14 16 -1.
 15 17  1.         15 18 -1.
 16 19  1.         16 20 -1.
 17 21  1.         17 22 -1.
 18 23  1.
 19 24  1.
 20 25  1.
 21 26  1.
-1
FMAT     1    1    2
PED      0   15
  1  sCE1NE2     2  sNE2CG      3  sCGCD2      4  sCD2ND1
  5  sND1CE1     6  sHG         7  sHD2        8  sHD1
  9  sHE1       10  dRING      11  dRING'     12  tRING
 13  tRING'     14  dHG        15  dHD2       16  dHE1
 17  dHD1       18  wHG        19  wHD2       20  wHD1
 21  wHE1
 -1
SCALE
 0.81
END

stop