[交流] NMR，惨死在l1002

  Petite list used in FoFCou.
Initial guess orbital symmetries:
       Occupied  (A) (A) (T) (T) (T)
       Virtual   (A) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=831600.
SCF Done:  E(RHF) =  -39.9764058483     A.U. after    8 cycles
             Convg  =    0.4151D-09             -V/T =  2.0003
Range of M.O.s used for correlation:     1    17
NBasis=    17 NAE=     5 NBE=     5 NFC=     0 NFV=     0
NROrb=     17 NOA=     5 NOB=     5 NVA=    12 NVB=    12
          Differentiating once with respect to magnetic field.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Keep R3 ints in memory in canonical form, NReq=812117.
          There are     6 degrees of freedom in the 1st order CPHF.  IDoFFX=0.
      6 vectors produced by pass  0 Test12= 1.00D-15 1.67D-08 XBig12= 6.19D-01 4.65D-01.
AX will form     6 AO Fock derivatives at one time.
      6 vectors produced by pass  1 Test12= 1.00D-15 1.67D-08 XBig12= 3.03D-03 2.82D-02.
      6 vectors produced by pass  2 Test12= 1.00D-15 1.67D-08 XBig12= 2.68D-05 2.89D-03.
      3 vectors produced by pass  3 Test12= 1.00D-15 1.67D-08 XBig12= 1.71D-07 2.59D-04.
      3 vectors produced by pass  4 Test12= 1.00D-15 1.67D-08 XBig12= 4.51D-10 8.67D-06.
      3 vectors produced by pass  5 Test12= 1.00D-15 1.67D-08 XBig12= 2.88D-12 1.20D-06.
      3 vectors produced by pass  6 Test12= 1.00D-15 1.67D-08 XBig12= 1.12D-14 6.61D-08.
Inverted reduced A of dimension    30 with in-core refinement.
Calculating magnetic properties, IRadAn=         0.
   Integrating Atom   1
   Integrating Atom   2
   Integrating Atom   3
   Integrating Atom   4
   Integrating Atom   5
There are a total of       37652 grid points.
ElSum from         orbitals=        4.1192181879
PureDF:  IPureD=            50803440 IPureF=             4776028.
Arguments wrong to PureDF.
Error termination via Lnk1e in d:\G09W\l1002.exe at Wed Apr 09 17:45:41 2014.
Job cpu time:  0 days  0 hours  0 minutes  2.0 seconds.
File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1

2楼: Originally posted by cxjzly2008 at 2014-04-09 18:07:02

3楼: Originally posted by AnnF at 2014-04-09 18:13:47