$NMR group          (optional, relevant if RUNTYP=NMR)                          
   This group governs the analytic computation of the NMR                       
shielding tensor for each nucleus, using the Gauge                              
Invariant Atomic Orbital (GIAO) method, also known as                           
London orbitals.  The most useful input values are the                          
first three printing options.  The wavefunction must be                         
RHF, the atomic basis set may be spdfg, the EFP model may                       
be used to include solvent effects, and the McMurchie-                          
Davidson integrals used are not fast.                                           
ANGINT = a flag to control the evaluation of the perturbed                      
         two-electron integrals by increasing the angular                       
         momentum on the unperturbed 2e- integrals.  With                       
         this selected, only two passes through the 2e-                         
         NMR integral code are needed.  Otherwise, six                          
         slow passes are needed, and option meant only                          
         for debugging purposes.  (default=.TRUE.)                              
INMEM    A flag to carry all integrals in memory.  If                           
         selected, the calculation will require several                         
         multiples of NAO**4.  By default, the calculation                      
         will require space on the order of NATOMS*NAO**2,                      
         where NAO is the basis set dimension.  This is                         
         useful for debugging.  (default=.FALSE.)                               
The rest are print flags, in increasing order of the amount                     
of output created, as well as decreasing order of interest.                     
The default for all of these options is .FALSE.                                 
PDIA     Print diamagnetic term of the shielding tensor.                        
PPARA    Print paramagnetic term of the shielding tensor.                       
PEVEC    Print eigenvectors of asymmetric shielding tensor.                     
PITER    Print iteration data for the formation of the                          
         three first-order density matrices.                                    
PRMAT    Print the three first-order perturbed density                          
         matrices, the three first-order H matrices for                         
         each nucleus, the unperturbed density matrix, and                      
         the nine second-order H matrices for each nucleus.                     
POEINT   Print all one-electron integrals.                                      
PTEINT   Print the perturbed two-electron integrals.                            
TEDBG    Print VAST amounts of debugging information for                        
         the McMurchie-Davidson two-electron intgrals.                          
         Should only be used for the smallest test jobs.                        

generated on 7/7/2017