CCL:G: modredundant with molecular mechanics

 Sent to CCL by: "Robinson, James" [James.Robinson|evotec.com]
 Use #opt=(z-matrix) nosymm ; instead of scan keyword.
 James
 -----Original Message-----
 > From: owner-chemistry|*|ccl.net [mailto:owner-chemistry|*|ccl.net]
 Sent: 21 March 2006 00:35
 To: Robinson, James
 Subject: CCL:G: modredundant with molecular mechanics
 Sent to CCL by: Roger Kevin Robinson [r.robinson,imperial.ac.uk] Hi,
     Im trying to rotate the methyl group on CH2CCH3 using the scan
 option. My input file is listed below. I've associated the hydrogens on
 the methyl together and then tried to rotate it. However I dont think
 the group is completely rotated because the results I am getting do not
 show a high enough change in energy and because it just looks wrong when
 I load the .log file into gaussview. Can any one tell me what im doing
 wrong ?
 Thansk Roger
 %chk=/home2/rkr79/gaussian/C7H7OO/scans/t-C3H51.chk
 %mem=6MW
 %nproc=1
 # scan ub3lyp/6-31g(d,p) geom=connectivity
 Title Card Required
 0 2
  C
  H                  1              B1
  H                  1              B2    2              A1
  C                  1              B3    3              A2
 2              D1
  C                  4              B4    1              A3
 3              D2
  H                  5              B5    4              A4
 1              D3
  H                  5              B6    4              A5
 6              D4
  H                  5              B7    4              A6
 6              D5
    B1             1.07947785
    B2             1.07429198
    B3             1.32536491
    B4             1.48887310
    B5             1.08760730
    B6             1.08476175
    B7             1.08474310
    A1           116.55338488
    A2           121.66621285
    A3           136.00396434
    A4           110.81891406
    A5           110.80676392
    A6           110.80788943
    D1          -179.97841932
    D2          -179.94904922
    D3            -0.70235405 s 23 15.0
    D4           119.49414900
    D5          -120.86797802
  1 2 1.0 3 1.0 4 2.0
  2
  3
  4 5 1.0
  5 6 1.0 7 1.0 8 1.0
  6
  7
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