TITLE Geometry optimization of cyclohexane in cartesian coordinates

# Author: Michael Seth
# Added to database: 28/01/05

# BLYP functional used. Vosko, Wilkes and Nusair parameterization of electron gas.

XC
 LDA Apply VWN
 GGA Apply BLYP
END

# Not much memory required for a small molecule.
                                                                                                                   
MAXMEMORAUSAGE 30

# Making the output shorter by choosing not to print some less useful information.
                                                                                                                   
NOPRINT SCF SFO QMpot

# Reasonably strict convergence criteria. 
                                                                                                                   
GEOMETRY
 ITERATIONS     250
 HESSUPD        BFGS
 CONVERGE       e=1e-5 grad=1e-4 rad=1e-2 angle=0.5
 STEP           rad=0.3 angle=10
 DIIS           ndiis=5 ok=10.0 cyc=3
END
                                                                                                                   
# Again, reasonably strict convergence criteria. 

SCF
 ITERATIONS  250
 CONVERGE    1E-7 1E-7
 MIXING      0.2
 DIIS        N=10 OK=0.5 cyc=5 CX=5.0 BFAC=0
END

# Quite accurate integration too
                                                                                                                   
INTEGRATION 6.0 6.0

# Geometry in cartesian coordinates.
                                                                                                                   
atoms
C -4.8948  1.9727 -0.2565
C -3.6335  1.2447  0.2567
C -3.6331 -0.2118 -0.2559
C -4.8945 -0.9402  0.2566
C -6.1558 -0.2122 -0.2567
C -6.1562  1.2443  0.2559
H -4.8951  2.9148  0.0788
H -4.8945  1.9743 -1.2565
H -2.8176  1.7158 -0.0785
H -3.6324  1.2457  1.2567
H -3.6313 -0.2128 -1.2558
H -2.8173 -0.6827  0.0799
H -4.8942 -1.8823 -0.0787
H -4.8948 -0.9418  1.2566
H -6.1569 -0.2132 -1.2567
H -6.9717 -0.6834  0.0785
H -6.9720  1.7151 -0.0798
H -6.1580  1.2453  1.2559
end

# Basis set 
 
BASIS
 TYPE TZP
END

END INPUT