test/methanol.dma

                                     G D M A

                                 by Anthony Stone

                           version 2.2.03, 21 June 2007

               Distributed Multipoles from Gaussian wavefunctions


Starting at 12:5:16 on 3 Mar 2009   

Methanol MP2/6-311G(1d,1p) Single Point

Gaussian header:
Methanol
SP        RMP2-FC                                                     6-311G(d,p

Looking for "Total MP2 Density"
6 atoms
Charge 0
Multiplicity 1
60 basis functions
26 shells
Highest angular momentum 2
Largest contraction depth 6
48 primitive shells
Atoms:            O  H  C  H  H  H  
Nuclear charges:  8  1  6  1  1  1
Atom  Z   Position (a.u.)
O     8  -1.40978   0.23859   0.00000
H     1  -2.12102  -1.40476   0.00000
C     6   1.25104  -0.03376   0.00000
H     1   2.15331   1.86434   0.00000
H     1   1.86987  -1.08288   1.71400
H     1   1.86987  -1.08288  -1.71400
60 basis functions
(62 after conversion to cartesian)
Contraction depths:  6  3  1  1  1  3  1  1  1  6  3  1  1  1  3  1  1  1  3  1
                     1  1  3  1  1  1
Total number of primitives required: 48
O       
Shell 1   s    
         1   8588.50000000    0.00189515
         2   1297.23000000    0.01438590
         3    299.29600000    0.07073200
         4     87.37710000    0.24000101
         5     25.67890000    0.59479703
         6      3.74004000    0.28080201
Shell 2   sp   
         7     42.11750000    0.11388901    0.03651140
         8      9.62837000    0.92081110    0.23715298
         9      2.85332000   -0.00327447    0.81970194
Shell 3   sp   
        10      0.90566100    1.00000000    1.00000000
Shell 4   sp   
        11      0.25561100    1.00000000    1.00000000
Shell 5   d(s) 
        12      1.29200000    1.00000000
H       
Shell 6   s    
        13     33.86500000    0.02549381
        14      5.09479000    0.19037311
        15      1.15879000    0.85216149
Shell 7   s    
        16      0.32584000    1.00000000
Shell 8   s    
        17      0.10274100    1.00000000
Shell 9   p    
        18      0.75000000    1.00000000
C       
Shell 10   s    
        19   4563.24000000    0.00196665
        20    682.02400000    0.01523060
        21    154.97300000    0.07612691
        22     44.45530000    0.26080103
        23     13.02900000    0.61646208
        24      1.82773000    0.22100603
Shell 11   sp   
        25     20.96420000    0.11466008    0.04024869
        26      4.80331000    0.91999965    0.23759396
        27      1.45933000   -0.00303068    0.81585385
Shell 12   sp   
        28      0.48345600    1.00000000    1.00000000
Shell 13   sp   
        29      0.14558500    1.00000000    1.00000000
Shell 14   d(s) 
        30      0.62600000    1.00000000
H       
Shell 15   s    
        31     33.86500000    0.02549381
        32      5.09479000    0.19037311
        33      1.15879000    0.85216149
Shell 16   s    
        34      0.32584000    1.00000000
Shell 17   s    
        35      0.10274100    1.00000000
Shell 18   p    
        36      0.75000000    1.00000000
H       
Shell 19   s    
        37     33.86500000    0.02549381
        38      5.09479000    0.19037311
        39      1.15879000    0.85216149
Shell 20   s    
        40      0.32584000    1.00000000
Shell 21   s    
        41      0.10274100    1.00000000
Shell 22   p    
        42      0.75000000    1.00000000
H       
Shell 23   s    
        43     33.86500000    0.02549381
        44      5.09479000    0.19037311
        45      1.15879000    0.85216149
Shell 24   s    
        46      0.32584000    1.00000000
Shell 25   s    
        47      0.10274100    1.00000000
Shell 26   p    
        48      0.75000000    1.00000000


Using MP2 density matrix from file methanol.fchk


                         Distributed Multipole Analysis

Standard DMA

Positions and radii in angstrom
Multipole moments in atomic units, ea_0^k for rank k

O          x = -0.746025  y =  0.126258  z =  0.000000
           Maximum rank =  2   Radius =  0.650
                   Q00  =  -0.568311
|Q1| =   0.284954  Q11c =   0.284914  Q11s =   0.004742
|Q2| =   0.605046  Q20  =  -0.394402  Q22c =   0.456077  Q22s =  -0.050213

H          x = -1.122396  y = -0.743366  z =  0.000000
           Maximum rank =  2   Radius =  0.325
                   Q00  =   0.355703
|Q1| =   0.089828  Q11c =  -0.044490  Q11s =  -0.078037
|Q2| =   0.014094  Q20  =  -0.013000  Q22c =  -0.002727  Q22s =   0.004715

C          x =  0.662021  y = -0.017866  z =  0.000000
           Maximum rank =  2   Radius =  0.650
                   Q00  =   0.149206
|Q1| =   0.429747  Q11c =  -0.428137  Q11s =   0.037169
|Q2| =   0.870333  Q20  =  -0.386784  Q22c =   0.766531  Q22s =  -0.142505

H          x =  1.139483  y =  0.986564  z =  0.000000
           Maximum rank =  2   Radius =  0.325
                   Q00  =   0.054957
|Q1| =   0.119829  Q11c =   0.055299  Q11s =   0.106306
|Q2| =   0.020072  Q20  =  -0.011549  Q22c =  -0.014462  Q22s =   0.007771

H          x =  0.989493  y = -0.573033  z =  0.907011
           Maximum rank =  2   Radius =  0.325
                   Q00  =   0.004222
|Q1| =   0.127034  Q10  =   0.103096  Q11c =   0.042774  Q11s =  -0.060657
|Q2| =   0.011612  Q20  =   0.005939  Q21c =  -0.004232  Q21s =  -0.008539
                   Q22c =  -0.002222  Q22s =   0.001954

H          x =  0.989495  y = -0.573034  z = -0.907010
           Maximum rank =  2   Radius =  0.325
                   Q00  =   0.004222
|Q1| =   0.127034  Q10  =  -0.103096  Q11c =   0.042775  Q11s =  -0.060657
|Q2| =   0.011612  Q20  =   0.005939  Q21c =   0.004232  Q21s =   0.008539
                   Q22c =  -0.002222  Q22s =   0.001954

Total multipoles
referred to origin at x =   0.000000,  y =    0.000000,  z =    0.000000
                   Q00  =   0.000000
|Q1| =   0.678664  Q11c =   0.320671  Q11s =  -0.598126
|Q2| =   3.115155  Q20  =  -0.867021  Q21c =  -0.000001  Q21s =   0.000001
                   Q22c =  -0.434044  Q22s =   2.960417

CPU time used:      0m 0.017s          Total:      0m 0.017s

Finished at 12:5:16 on 3 Mar 2009   