# RCS ##################################################################### # $Id: neopentane,v 1.1 1992/04/28 11:06:48 cd02 Exp $ # $Log: neopentane,v $ # Revision 1.1 1992/04/28 11:06:48 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR NEOPENTANE # (fully optimized) # ############################################################################### # Coordinates optimized simultaneously with the basis below: # # $symmetry td # $coord # .00000000000000 .00000000000000 .00000000000000 c # 1.68312153445609 1.68312153445609 1.68312153445609 c # .54797216782253 2.89376023859941 2.89376023859941 h # 2.89376023859941 .54797216782253 2.89376023859941 h # 2.89376023859941 2.89376023859941 .54797216782253 h # -1.68312153445609 1.68312153445609 -1.68312153445609 c # -1.68312153445609 -1.68312153445609 1.68312153445609 c # 1.68312153445609 -1.68312153445609 -1.68312153445609 c # -2.89376023859941 .54797216782253 -2.89376023859941 h # -.54797216782253 -2.89376023859941 2.89376023859941 h # 2.89376023859941 -.54797216782253 -2.89376023859941 h # -2.89376023859941 -2.89376023859941 .54797216782253 h # -2.89376023859941 2.89376023859941 -.54797216782253 h # -.54797216782253 2.89376023859941 -2.89376023859941 h # 2.89376023859941 -2.89376023859941 -.54797216782253 h # -2.89376023859941 -.54797216782253 2.89376023859941 h # .54797216782253 -2.89376023859941 -2.89376023859941 h # $intdef # 1 k 1.0000000000000 stre 1 2 val= 2.915252 # (154.2684 pm) # 2 k 1.0000000000000 stre 3 2 val= 2.054229 # (108.7051 pm) # 3 k 1.0000000000000 bend 3 4 2 val= -1.74610 # 1.0000000000000 bend 3 5 2 # 1.0000000000000 bend 4 5 2 # -1.0000000000000 bend 3 1 2 # -1.0000000000000 bend 4 1 2 # -1.0000000000000 bend 5 1 2 # ############################################################################### # SCF energy is -195.9037724606 a.u. (virial theorem = 2.000000001) ############################################################################### * c sv.neopentane # Basis of sv quality for the central C in tertiary butyl groups. # Optimized in neopentane with basis 'c sz.neopentane' and # 'h sz.neopentane' at the methyl groups. # A. Schaefer, Jan. 92 * 5 s 1221.1335238 .63793603532E-02 183.69749150 .47463765123E-01 41.658646991 .20980359220 11.505673450 .53351975225 3.5217211368 .49467267726 1 s .36789648374 1.0000000000 1 s .93384608187E-01 1.0000000000 3 p 11.046474369 .38352264718E-01 2.3505377018 .21589901589 .60024278008 .61156381139 1 p .16745391656 1.0000000000 * c sz.neopentane # Basis of sz quality for the methyl C's in tertiary butyl groups. # Optimized in neopentane with basis 'c sv.neopentane' at the central C # and 'h sz.neopentane' at H. # A. Schaefer, Jan. 92 * 4 s 462.39069034 .33137358152E-01 69.689974109 .22951495577 15.563734513 .79442429439 4.1267774122 .96365586655 2 s .36024757589 -1.2404836401 .86459329638E-01 .37837178543 3 p 6.7286527897 .10987929668 1.4149127440 .51570718759 .37309857723 1.0592209929 * h sz.neopentane # Basis of sz quality for the H's in tertiary butyl (or methyl) groups. # Optimized in neopentane with basis 'c sv.neopentane' at the central C # and 'c sz.neopentane' at the methyl C's. # A. Schaefer, Jan. 92 * 3 s 5.9955241288 .11720266682 .85756629201 .72454143961 .15864039460 1.1754074838 * $end