Subject: frequency calculation with G94

From: "David Trunec" <[email-masked]>
Date: Wed, 17 Jan 96 12:23:36 CST

Dear netters,
I have obtained the following error at the calculation of frequencies
with G94:

-------------------------------------
 JobTyp=0 Pass  1:  I=   1 to  35.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.4198965008D-01 E2=     -0.1736529860D+00
     alpha-beta  T2 =       0.2085778943D+00 E2=     -0.8670563493D+00
     beta-beta   T2 =       0.4198965008D-01 E2=     -0.1736529860D+00
 ANorm=    0.1136906854D+01
 E2=       -0.1214362321D+01 EUMP2=       -0.99519596711999D+03
                   PickT4: no shell combinations can fit!
 NKLS2p=          63 NKLS2=          63 MaxCom=          26
 Error termination via Lnk1e in /usr/packages/g94/l1111.exe.
 Job cpu time:  0 days  0 hours 13 minutes 44.2 seconds.
 File lengths (MBytes):  RWF=  842 Int=    0 D2E=    0 Chk=    3 Scr=    1
 
-----------------------------------

The job was

-----------------------------------
%Chk=SF6
# MP2/6-31G* SCF=DIRECT FOPT TEST

SF6 calculation

0 1
S1
F1 S1 sf
F2 S1 sf F1 90.0
F3 S1 sf F1 90.0 F2 90.0
F4 S1 sf F1 90.0 F2 180.0
F5 S1 sf F1 90.0 F2 -90.0
F6 S1 sf F2 90.0 F1 180.0

sf=1.58

--Link1--
%Chk=SF6
# MP2/6-31G* SCF=DIRECT FREQ geom=checkpoint guess=check

SF6 frequency

0 1

----------------------------------------

Could anybody tell me, what is wrong ?

                            Thanks,
                            
                                    David Trunec