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title
oxalate 6-311G optimization
accuracy 20 7
charge -2
zmat angs
x
c 1 cx
o 2 co 1 ocx
o 2 co 1 ocx 3 180
x 1 d 2 xxc 3 90.0
c 1 cx 5 xxc 2 180.0
o 6 co 1 ocx 3 ocxo
o 6 co 1 ocx 7 180.0
variables
cx 0.801646 hessian 0.929882
co 1.24266 hessian 3.635572
ocx 117.056 hessian 4.852961
constants
ocxo 180
d 1.0
xxc 90.0
end
basis
tzvp O 6-311G
tzvp C 6-311G
end
runtype optimize
vectors extguess
enter 1
stop
Modified: Wed Feb 7 17:00:00 1996 GMT
Page accessed 3558 times since Sat Apr 17 22:01:45 1999 GMT