21.2 NH3 Input for a RHF Calculation
Main File control
$title
NH3 c3v SVP
$operating system unix
$symmetry c3v
$coord file=coord
$intdef file=coord
$atoms
n 1 \
basis =n def-SVP
h 2-4 \
basis =h def-SVP
$pople AO
$basis file=basis
$rundimensions
dim(fock,dens)=495
natoms=4
nshell=15
nbf(CAO)=30
nbf(AO)=29
dim(trafo[SAO<-->AO/CAO])=69
rhfshells=1
$scfmo file=mos
$closed shells
a1 1-3 ( 2 )
e 1 ( 2 )
$scfiterlimit 30
$scfconv 7
$thize .10000000E-04
$thime 5
$scfdamp start= .500 step= .050 min= .100
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis start=0.5
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-10
maxiter=25
$optimize
internal on
cartesian off
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.1
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=grad
$forceapprox file=force
$lock off
$last step define
$end
File coord
$coord
.00000000000000 .00000000000000 .54561506935122 n
-.87806233111566 1.52084856970468 -.18187168978374 h
-.87806233111566 -1.52084856970468 -.18187168978374 h
1.75612466223131 .00000000000000 -.18187168978374 h
$intdef
# definitions of internal coordinates
1 k 1.0000000000000 stre 4 1 val= 1.90084
2 k 1.0000000000000 bend 4 3 1 val= 106.27756
1.0000000000000 bend 3 2 1
1.0000000000000 bend 2 4 1
$end
File basis
$basis
*
n def-SVP
# n (7s4p1d) / [3s2p1d] {511/31/1}
*
5 s
1712.8415853 -.53934125305E-02
257.64812677 -.40221581118E-01
58.458245853 -.17931144990
16.198367905 -.46376317823
5.0052600809 -.44171422662
1 s
.58731856571 1.0000000000
1 s
.18764592253 1.0000000000
3 p
13.571470233 -.40072398852E-01
2.9257372874 -.21807045028
.79927750754 -.51294466049
1 p
.21954348034 1.0000000000
1 d
1.0000000000 1.0000000000
*
h def-SVP
# h (7s) / [3s] {511}
*
3 s
13.010701000 .19682158000E-01
1.9622572000 .13796524000
.44453796000 .47831935000
1 s
.12194962000 1.0000000000
1 p
.80000000000 1.0000000000
*
$end
File mos
$scfmo expanded format(4d20.14)
1 a1 eigenvalue=-.15633041862301D+02 nsaos=10
.98699003163455D+00-.47221435341751D-01 .55873125006179D-02-.48016374887169D-02
.26746008768233D-02 .20823779196149D-03 .14270460008808D-01 .90849517503597D-02
.58676121352806D-03 .29091871198884D-03
2 a1 eigenvalue=-.99896275238736D+00 nsaos=10
.26412162337482D+00 .51846472345768D+00 .37623729061179D+00-.77139882704089D-02
-.47252329287316D-02-.21494050853221D-02 .11795673774658D+00 .83316086019184D-01
-.11229203933488D-01-.27038186251429D-02
3 a1 eigenvalue=-.57101279949392D+00 nsaos=10
-.35584199011701D-01-.96938258881594D-01-.70254605702716D-01 .65569041318341D+00
-.44746149963029D+00 .40094287741992D-03 .51691151834284D-01 .47722350097160D-01
.19189122068531D-02 .56638497851180D-03
1 e eigenvalue=-.64374209294851D+00 nsaos=9
-.49313475446075D+00 .33757893447603D+00-.76142296567409D-04-.74524664248740D-04
-.26407572210452D+00-.22619038902975D+00-.50035170531670D-05-.12199166245418D-03
.63021657663245D-04
$end