Chapter 19. A Large Molecule using Sparse Matrices (SPARSE, PSOLVE)

Table of Contents

Input File (psolve/psolve.dat):
Output File (psolve/psolve.out):

The SPARSE keyword can be very useful when running calculations on very large systems. (For more details about using sparse matrices, see Chapter 7, Sparse Matrix Methods.) The output for a sparse matrix calculation closely parallels that of a full matrix calculation (such as described in the previous example) but there are some important differences which are highlighted here. The specific example highlighted here involves taxol, a potent anticancer natural product containing 113 atoms. This molecule is not large enough to reap significant benefits from sparsity but nevertheless is useful demonstration purposes.

Input File (psolve/psolve.dat):

  am1 rhf singlet 1scf gradients noxyz novis scfprt times psolve=pdm psprt=2 sparse=loose  1
Taxol (113 atoms) [from taxol.pdb]
PSOLVE:  PDM SPARSE=LOOSE
 C              0.000000  0    0.000000  0    0.000000  0    0    0    0
 O              2.773760  1    0.000000  0    0.000000  0    1    0    0
 C              4.254906  1   79.093329  1    0.000000  0    2    1    0
 C              1.561644  1   75.060263  1  -44.657063  1    3    2    1
 C              1.566131  1  115.722961  1  143.065420  1    4    3    2
 C              1.559241  1  113.654097  1  -72.130269  1    5    4    3
 C              1.551678  1  127.617761  1  -27.361604  1    6    5    4
 C              1.519232  1   62.507793  1  -55.415987  1    1    2    4
 C              1.424692  1   65.696239  1   14.122846  1    2    1    8
 C              1.544633  1  106.618010  1 -139.259742  1    9    2    1
 C              1.543001  1  116.647305  1  137.948667  1   10    9    2
 C              1.557269  1  109.849441  1   34.103295  1   11   10    9
 C              1.358188  1  125.575134  1  176.588632  1    8    1    9
 C              1.359160  1   94.012696  1  134.264348  1    2    1    8
 C              1.528439  1  111.979481  1  119.063126  1   14    2    1
 C              1.545822  1  113.955030  1 -130.761673  1   15   14    2
 N              1.451847  1  109.209393  1 -170.315284  1   16   15   14
 C              1.379610  1  123.228259  1 -164.563441  1   17   16   15
 C              1.514008  1  119.986419  1    3.154202  1   18   17   16
 C              1.396486  1  119.214368  1 -102.776188  1   19   18   17
 C              1.396448  1  119.539401  1  179.671991  1   20   19   18
 C              1.397670  1  119.899533  1    0.687018  1   21   20   19
 C              1.395774  1  120.272383  1    0.179804  1   22   21   20
 C              1.396284  1  119.991470  1   78.311552  1   19   18   17
 O              1.241392  1  119.824120  1 -174.048998  1   18   17   16
 C              1.513160  1  113.263786  1  -47.452464  1   16   15   14
 O              1.413230  1  112.121245  1   -7.330352  1   15   14    2
 O              1.209451  1  124.754417  1  -61.935449  1   14    2    1
 O              1.214589  1  117.231904  1  157.414016  1    6    5    4
 C              1.551116  1  115.513073  1  -70.901890  1    4    3    2
 C              1.537826  1  114.708835  1  178.376595  1   30    4    3
 C              1.533431  1  115.182156  1    1.020577  1   31   30    4
 C              1.530238  1  112.331289  1   46.119910  1   32   31   30
 C              1.533740  1  119.066901  1  -88.836038  1   30    4    3
 O              1.441636  1   96.128830  1  121.410416  1   31   30    4
 C              1.557396  1  112.272451  1   46.520089  1    5    4    3
 O              1.415484  1  108.175305  1   64.654206  1   33   32   31
 O              1.421085  1  105.284780  1  149.596890  1   11   10    9
 C              1.553322  1  113.550397  1   55.009110  1   12   11   10
 C              1.552375  1  110.593492  1  169.229584  1   12   11   10
 O              1.422633  1   93.511880  1 -154.897992  1    3    2    1
 O              1.420305  1  110.664460  1   50.849136  1   30    4    3
 O              1.425783  1  109.837408  1  168.505025  1    7    6    5
 C              1.362200  1  125.277210  1  164.281280  1   43    7    6
 O              1.212939  1  121.971018  1  175.511404  1   44   43    7
 C              1.514497  1  117.179614  1   -6.030886  1   44   43    7
 C              1.399864  1  120.811482  1  -68.107070  1   26   16   15
 O              2.258146  1  139.969552  1 -121.289072  1   42   30    4
 C              2.375400  1   63.703565  1  -78.976113  1   48   42   30
 C              1.212330  1   30.665857  1  -70.786479  1   48   42   30
 C              1.396167  1  120.920247  1  179.854669  1   47   26   16
 C              1.366786  1  120.839610  1 -169.934154  1   41    3    2
 O              1.235831  1  120.939928  1  -16.526165  1   52   41    3
 C              1.482161  1  121.049944  1  158.629980  1   52   41    3
 C              1.395556  1  120.086296  1    0.106407  1   51   47   26
 C              1.396003  1  119.610960  1   -0.114560  1   55   51   47
 C              1.395773  1  120.010544  1   -0.064034  1   56   55   51
 C              1.403043  1  120.891118  1 -175.808786  1   54   52   41
 C              1.398215  1  120.036660  1  179.803109  1   58   54   52
 C              1.393844  1  120.254635  1    0.353181  1   59   58   54
 C              1.398580  1  119.950517  1   -0.395675  1   60   59   58
 C              1.393276  1  120.087653  1   -0.121466  1   61   60   59
 H              1.113226  1  109.988209  1   -3.410914  1    1    8   13
 H              1.113083  1  109.939658  1 -123.467073  1    1    8   13
 H              1.112567  1  109.959149  1  116.665234  1    1    8   13
 H              1.110635  1  166.163134  1   66.044009  1    3    2    1
 H              1.113699  1  109.442442  1   19.044343  1    4    3    2
 H              1.111426  1  107.870658  1  -79.075374  1    7    6    5
 H              1.111082  1  106.683402  1  107.211477  1    9    2    1
 H              1.112636  1  109.392130  1   13.179117  1   10    9    2
 H              1.112841  1  109.396969  1  -97.220235  1   10    9    2
 H              1.111346  1  107.907847  1  107.621938  1   15   14    2
 H              1.113167  1  109.343103  1   70.088589  1   16   15   14
 H              1.012125  1  118.381458  1   16.048358  1   17   16   15
 H              1.100063  1  120.236317  1    0.224963  1   20   19   18
 H              1.099816  1  120.030174  1 -178.731547  1   21   20   19
 H              1.100050  1  119.745270  1 -179.141957  1   22   21   20
 H              1.100115  1  119.964342  1 -179.809889  1   23   22   21
 H              1.100393  1  120.264833  1    0.762323  1   24   19   18
 H              0.940113  1  106.943556  1  179.907988  1   27   15   14
 H              1.110597  1  109.446324  1 -122.664422  1   31   30    4
 H              1.112839  1  109.422804  1  -75.524272  1   32   31   30
 H              1.112632  1  109.434079  1  167.831418  1   32   31   30
 H              1.110305  1  109.442871  1  177.643300  1   33   32   31
 H              1.111183  1  109.374735  1  133.033373  1   34   30    4
 H              1.111105  1  109.390376  1   -6.589980  1   34   30    4
 H              1.112118  1  110.051880  1 -179.975397  1   36    5    4
 H              1.113569  1  109.993591  1   59.852010  1   36    5    4
 H              1.113253  1  109.971863  1  -59.853262  1   36    5    4
 H              0.941393  1  106.929554  1   54.382419  1   37   33   32
 H              0.942310  1  106.870077  1  -58.705772  1   38   11   10
 H              1.112928  1  110.003967  1  179.966539  1   39   12   11
 H              1.113397  1  109.965289  1   59.974264  1   39   12   11
 H              1.112370  1  109.985594  1  -59.898855  1   39   12   11
 H              1.113402  1  110.013656  1  179.984134  1   40   12   11
 H              1.113164  1  109.992200  1   59.960992  1   40   12   11
 H              1.112602  1  110.025283  1  -59.922676  1   40   12   11
 H              1.112772  1  109.451929  1  179.987382  1   46   44   43
 H              1.113139  1  109.481591  1   60.571128  1   46   44   43
 H              1.112608  1  109.508067  1  -60.554798  1   46   44   43
 H              1.100339  1  119.493692  1    0.383954  1   47   26   16
 H              1.112425  1   83.874683  1  175.621781  1   49   48   42
 H              1.113396  1  125.247024  1   66.665482  1   49   48   42
 H              1.112921  1  114.795809  1  -76.217062  1   49   48   42
 H              1.100105  1  119.953974  1 -179.332573  1   51   47   26
 H              1.099961  1  120.176276  1 -179.533273  1   55   51   47
 H              1.100071  1  119.982529  1 -179.472029  1   56   55   51
 H              1.099584  1  119.531753  1  179.740468  1   57   56   55
 H              1.100171  1  119.946104  1    0.327941  1   58   54   52
 H              1.100395  1  119.851146  1 -179.057504  1   59   58   54
 H              1.099897  1  120.037958  1 -179.834663  1   60   59   58
 H              1.100308  1  120.001661  1 -179.441793  1   61   60   59
 H              1.100268  1  119.846099  1 -179.819363  1   62   61   60
 0              0.000000  0    0.000000  0    0.000000  0    0    0    0
	

1

The keyword SPARSE=LOOSE turns on the use of sparse matrices with a loose cutoff (1 × 10-5) as matrix element neglect threshold. PSOLVE=PDM specifies the sparse matrix method for solving for the density. (PDM is the default method for sparse jobs, so this keyword is not required but is include for clarity.) PSPRT=2 provides a modest amount of extra output information about the performace of the sparse matrix procedure.

Output File (psolve/psolve.out):

Due to the size of the molecule, sections of that are not unique to the sparse matrix work have been substantially reduced or eliminated. This is indicated by the presence of the marker =========. A complete copy of the file is found in the test suite results directory.

 Timestamp: 2011-08-31-12-50-07-0000001710-win64
 User Info: John Millam, Nahum, 
 *******************************************************************************
                         AM1 CALCULATION RESULTS
 *******************************************************************************
 *                             AMPAC Version 10.0.1
 *                                Presented by:
 *
 *                           Semichem, Inc.
 *                           www.semichem.com
 *
 *  AM1      - THE AM1 HAMILTONIAN TO BE USED
 *  RHF      - RESTRICTED HARTREE-FOCK CALCULATION
 *  1SCF     - READ KEYWORD BUT DO 1 SCF AND THEN STOP 
 *  NOXYZ    - CARTESIAN COORDINATES NOT TO BE PRINTED
 *  VIS=MIN  - AVOID STORING SURFACE AND FREQUENCY DATA IN VIS FILE
 *  SCFPRT   - MONITOR CONVERGANCE IN DENSITY MATRIX
 *  SPARSE   - USE SPARSE MATRICES WITH THRESHOLD      1.000D-05
 *  PSOLVE=PDM - USE PURIFICATION OF THE DENSITY MATRIX METHOD
 *  TIMES    - TIMES OF VARIOUS STAGES TO BE PRINTED
 *  GRADIENTS- ALL GRADIENTS TO BE PRINTED
 *  SINGLET  - IS THE REQUIRED SPIN MULTIPLICITY
 *******************************************************************************
 AM1 RHF SINGLET 1SCF GRADIENTS NOXYZ VIS=MIN SCFPRT TIMES PSOLVE=PDM +
 PSPRT=2 SPARSE=LOOSE
 Taxol (113 atoms) [from taxol.pdb]
 PSOLVE:  PDM SPARSE=LOOSE
    ATOM    CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE
   NUMBER   SYMBOL     (ANGSTROMS)     (DEGREES)     (DEGREES)
    (I)                   NA:I          NB:NA:I      NC:NB:NA:I     NA    NB    NC
      1     C 
      2     O          2.77376 *                                     1
      3     C          4.25491 *       79.09333 *                    2     1
      4     C          1.56164 *       75.06026 *   -44.65706 *      3     2     1
      5     C          1.56613 *      115.72296 *   143.06542 *      4     3     2
      6     C          1.55924 *      113.65410 *   -72.13027 *      5     4     3
      7     C          1.55168 *      127.61776 *   -27.36160 *      6     5     4
      8     C          1.51923 *       62.50779 *   -55.41599 *      1     2     4
      9     C          1.42469 *       65.69624 *    14.12285 *      2     1     8
     10     C          1.54463 *      106.61801 *  -139.25974 *      9     2     1
     11     C          1.54300 *      116.64731 *   137.94867 *     10     9     2
     12     C          1.55727 *      109.84944 *    34.10330 *     11    10     9
     13     C          1.35819 *      125.57513 *   176.58863 *      8     1     9
     14     C          1.35916 *       94.01270 *   134.26435 *      2     1     8
     15     C          1.52844 *      111.97948 *   119.06313 *     14     2     1
     16     C          1.54582 *      113.95503 *  -130.76167 *     15    14     2
     17     N          1.45185 *      109.20939 *  -170.31528 *     16    15    14
     18     C          1.37961 *      123.22826 *  -164.56344 *     17    16    15
     19     C          1.51401 *      119.98642 *     3.15420 *     18    17    16
     20     C          1.39649 *      119.21437 *  -102.77619 *     19    18    17
     21     C          1.39645 *      119.53940 *   179.67199 *     20    19    18
     22     C          1.39767 *      119.89953 *     0.68702 *     21    20    19
     23     C          1.39577 *      120.27238 *     0.17980 *     22    21    20
     24     C          1.39628 *      119.99147 *    78.31155 *     19    18    17
     25     O          1.24139 *      119.82412 *  -174.04900 *     18    17    16
     26     C          1.51316 *      113.26379 *   -47.45246 *     16    15    14
     27     O          1.41323 *      112.12125 *    -7.33035 *     15    14     2
     28     O          1.20945 *      124.75442 *   -61.93545 *     14     2     1
     29     O          1.21459 *      117.23190 *   157.41402 *      6     5     4
     30     C          1.55112 *      115.51307 *   -70.90189 *      4     3     2
     31     C          1.53783 *      114.70883 *   178.37660 *     30     4     3
     32     C          1.53343 *      115.18216 *     1.02058 *     31    30     4
     33     C          1.53024 *      112.33129 *    46.11991 *     32    31    30
     34     C          1.53374 *      119.06690 *   -88.83604 *     30     4     3
     35     O          1.44164 *       96.12883 *   121.41042 *     31    30     4
     36     C          1.55740 *      112.27245 *    46.52009 *      5     4     3
     37     O          1.41548 *      108.17530 *    64.65421 *     33    32    31
     38     O          1.42108 *      105.28478 *   149.59689 *     11    10     9
     39     C          1.55332 *      113.55040 *    55.00911 *     12    11    10
     40     C          1.55238 *      110.59349 *   169.22958 *     12    11    10
     41     O          1.42263 *       93.51188 *  -154.89799 *      3     2     1
     42     O          1.42030 *      110.66446 *    50.84914 *     30     4     3
     43     O          1.42578 *      109.83741 *   168.50502 *      7     6     5
     44     C          1.36220 *      125.27721 *   164.28128 *     43     7     6
     45     O          1.21294 *      121.97102 *   175.51140 *     44    43     7
     46     C          1.51450 *      117.17961 *    -6.03089 *     44    43     7
     47     C          1.39986 *      120.81148 *   -68.10707 *     26    16    15
     48     O          2.25815 *      139.96955 *  -121.28907 *     42    30     4
     49     C          2.37540 *       63.70356 *   -78.97611 *     48    42    30
     50     C          1.21233 *       30.66586 *   -70.78648 *     48    42    30
     51     C          1.39617 *      120.92025 *   179.85467 *     47    26    16
     52     C          1.36679 *      120.83961 *  -169.93415 *     41     3     2
     53     O          1.23583 *      120.93993 *   -16.52616 *     52    41     3
     54     C          1.48216 *      121.04994 *   158.62998 *     52    41     3
     55     C          1.39556 *      120.08630 *     0.10641 *     51    47    26
     56     C          1.39600 *      119.61096 *    -0.11456 *     55    51    47
     57     C          1.39577 *      120.01054 *    -0.06403 *     56    55    51
     58     C          1.40304 *      120.89112 *  -175.80879 *     54    52    41
     59     C          1.39821 *      120.03666 *   179.80311 *     58    54    52
     60     C          1.39384 *      120.25464 *     0.35318 *     59    58    54
     61     C          1.39858 *      119.95052 *    -0.39567 *     60    59    58
     62     C          1.39328 *      120.08765 *    -0.12147 *     61    60    59
     63     H          1.11323 *      109.98821 *    -3.41091 *      1     8    13
     64     H          1.11308 *      109.93966 *  -123.46707 *      1     8    13
     65     H          1.11257 *      109.95915 *   116.66523 *      1     8    13
     66     H          1.11064 *      166.16313 *    66.04401 *      3     2     1
     67     H          1.11370 *      109.44244 *    19.04434 *      4     3     2
     68     H          1.11143 *      107.87066 *   -79.07537 *      7     6     5
     69     H          1.11108 *      106.68340 *   107.21148 *      9     2     1
     70     H          1.11264 *      109.39213 *    13.17912 *     10     9     2
     71     H          1.11284 *      109.39697 *   -97.22024 *     10     9     2
     72     H          1.11135 *      107.90785 *   107.62194 *     15    14     2
     73     H          1.11317 *      109.34310 *    70.08859 *     16    15    14
     74     H          1.01212 *      118.38146 *    16.04836 *     17    16    15
     75     H          1.10006 *      120.23632 *     0.22496 *     20    19    18
     76     H          1.09982 *      120.03017 *  -178.73155 *     21    20    19
     77     H          1.10005 *      119.74527 *  -179.14196 *     22    21    20
     78     H          1.10011 *      119.96434 *  -179.80989 *     23    22    21
     79     H          1.10039 *      120.26483 *     0.76232 *     24    19    18
     80     H          0.94011 *      106.94356 *   179.90799 *     27    15    14
     81     H          1.11060 *      109.44632 *  -122.66442 *     31    30     4
     82     H          1.11284 *      109.42280 *   -75.52427 *     32    31    30
     83     H          1.11263 *      109.43408 *   167.83142 *     32    31    30
     84     H          1.11031 *      109.44287 *   177.64330 *     33    32    31
     85     H          1.11118 *      109.37474 *   133.03337 *     34    30     4
     86     H          1.11111 *      109.39038 *    -6.58998 *     34    30     4
     87     H          1.11212 *      110.05188 *  -179.97540 *     36     5     4
     88     H          1.11357 *      109.99359 *    59.85201 *     36     5     4
     89     H          1.11325 *      109.97186 *   -59.85326 *     36     5     4
     90     H          0.94139 *      106.92955 *    54.38242 *     37    33    32
     91     H          0.94231 *      106.87008 *   -58.70577 *     38    11    10
     92     H          1.11293 *      110.00397 *   179.96654 *     39    12    11
     93     H          1.11340 *      109.96529 *    59.97426 *     39    12    11
     94     H          1.11237 *      109.98559 *   -59.89886 *     39    12    11
     95     H          1.11340 *      110.01366 *   179.98413 *     40    12    11
     96     H          1.11316 *      109.99220 *    59.96099 *     40    12    11
     97     H          1.11260 *      110.02528 *   -59.92268 *     40    12    11
     98     H          1.11277 *      109.45193 *   179.98738 *     46    44    43
     99     H          1.11314 *      109.48159 *    60.57113 *     46    44    43
    100     H          1.11261 *      109.50807 *   -60.55480 *     46    44    43
    101     H          1.10034 *      119.49369 *     0.38395 *     47    26    16
    102     H          1.11242 *       83.87468 *   175.62178 *     49    48    42
    103     H          1.11340 *      125.24702 *    66.66548 *     49    48    42
    104     H          1.11292 *      114.79581 *   -76.21706 *     49    48    42
    105     H          1.10011 *      119.95397 *  -179.33257 *     51    47    26
    106     H          1.09996 *      120.17628 *  -179.53327 *     55    51    47
    107     H          1.10007 *      119.98253 *  -179.47203 *     56    55    51
    108     H          1.09958 *      119.53175 *   179.74047 *     57    56    55
    109     H          1.10017 *      119.94610 *     0.32794 *     58    54    52
    110     H          1.10040 *      119.85115 *  -179.05750 *     59    58    54
    111     H          1.09990 *      120.03796 *  -179.83466 *     60    59    58
    112     H          1.10031 *      120.00166 *  -179.44179 *     61    60    59
    113     H          1.10027 *      119.84610 *  -179.81936 *     62    61    60

   MOLECULAR POINT GROUP            SYMMETRY CRITERIA
            C1                          0.10000000

          SINGLET STATE CALCULATION

          RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =     164

        **  REFERENCES TO PARAMETERS  **

 H  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
 C  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
 N  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
 O  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
 ELAPSED TIME IN COMPUTATION OF INTEGRALS     0.016 SECONDS
 ITER   0 (NEW DENSITY  ) RMS-CV= 3.2D-06 HEAT=    60114.1475 dHEAT-CV=0.000000023061

 SOLVE FOR NEW DENSITY USING PSOLVE=PDM        1
 VERSION 1.0 (OCT 2005)
   USING SCF-DIIS.  MSCFDIIS=  10
   USING MATRIX FORM P+F+PF+FP
   SOLVE FOR MIN/MAX EIGEVNALUES IN PDM
   USE GENERALIZED PURIFICATION
   MAXIMUM PURIFICATION STEPS:    20
 
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)    2
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        50.40% NON-ZERO
 REPORT_SPARSITY_SP:         22455 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        50.40% NON-ZERO
 REPORT_SPARSITY_SP:         22455 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        50.40% NON-ZERO
 REPORT_SPARSITY_SP:         22455 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER     21 CYCLES! EIG =    -37.40451611
 EIGMINMAX_MAIN:  CONVERGED AFTER     61 CYCLES! EIG =     -0.05468956
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -37.404516    -0.054690

          RHF DENSITY FOR SCF ITERATION    1
 ELECTRON COUNT          0.000000D+00   1.000D-12     YES   3
 AVG IDEMPOTENCY         2.629624D-04   1.000D-05      NO
 RMS IDEMPOTENCY         1.670593D-04   1.000D-05      NO
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        50.40% NON-ZERO
 REPORT_SPARSITY_SP:         22455 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        50.40% NON-ZERO
 REPORT_SPARSITY_SP:         22455 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     42 AT SCF ITERATION    1
 PDM TIME       1.40 SECONDS AT SCF ITERATION    1
 MAXIMUM SPARSITY       50.40% NON-ZERO AT SCF ITERATION    1
 PDM NORMAL BUT NOT FULLY CONVERGED AT ITERATION   1
 ITER   1 (PDM          ) RMSD=   2.8D-02 HEAT=      400.1524 dHEAT=      -59713.9951
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        85.47% NON-ZERO
 REPORT_SPARSITY_SP:         38079 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        52.40% NON-ZERO
 REPORT_SPARSITY_SP:         23345 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        89.17% NON-ZERO
 REPORT_SPARSITY_SP:         39728 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        89.17% NON-ZERO
 REPORT_SPARSITY_SP:         39728 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        89.17% NON-ZERO
 REPORT_SPARSITY_SP:         39728 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER     21 CYCLES! EIG =    -43.72317424
 EIGMINMAX_MAIN:  CONVERGED AFTER     84 CYCLES! EIG =      8.65808231
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.723174     8.658082

          RHF DENSITY FOR SCF ITERATION    2
 ELECTRON COUNT          0.000000D+00   1.000D-12     YES
 AVG IDEMPOTENCY         5.023430D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.174021D-06   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        89.17% NON-ZERO
 REPORT_SPARSITY_SP:         39728 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        89.17% NON-ZERO
 REPORT_SPARSITY_SP:         39728 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     23 AT SCF ITERATION    2
 PDM TIME       2.18 SECONDS AT SCF ITERATION    2
 MAXIMUM SPARSITY       89.17% NON-ZERO AT SCF ITERATION    2
 PDM REPORTS FULLY CONVERGED AT ITERATION   2
 ITER   2 (PDM          ) RMSD=   3.9D-03 HEAT=     -261.7632 dHEAT=        -661.9156
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        90.38% NON-ZERO
 REPORT_SPARSITY_SP:         40263 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        77.24% NON-ZERO
 REPORT_SPARSITY_SP:         34411 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.21% NON-ZERO
 REPORT_SPARSITY_SP:         41971 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.21% NON-ZERO
 REPORT_SPARSITY_SP:         41971 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.21% NON-ZERO
 REPORT_SPARSITY_SP:         41971 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER     15 CYCLES! EIG =    -42.77668024
 EIGMINMAX_MAIN:  CONVERGED AFTER     19 CYCLES! EIG =      7.10323234
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -42.776680     7.103232

          RHF DENSITY FOR SCF ITERATION    3
 ELECTRON COUNT          0.000000D+00   1.000D-12     YES
 AVG IDEMPOTENCY         7.351602D-06   1.000D-05     YES
 RMS IDEMPOTENCY         6.626279D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.21% NON-ZERO
 REPORT_SPARSITY_SP:         41971 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.21% NON-ZERO
 REPORT_SPARSITY_SP:         41971 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION    3
 PDM TIME       2.23 SECONDS AT SCF ITERATION    3
 MAXIMUM SPARSITY       94.21% NON-ZERO AT SCF ITERATION    3
 PDM REPORTS FULLY CONVERGED AT ITERATION   3
 ITER   3 (PDM          ) RMSD=   1.3D-03 HEAT=     -324.4052 dHEAT= -62.641982231755
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        72.78% NON-ZERO
 REPORT_SPARSITY_SP:         32424 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.74% NON-ZERO
 REPORT_SPARSITY_SP:         35079 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.64% NON-ZERO
 REPORT_SPARSITY_SP:         42162 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.64% NON-ZERO
 REPORT_SPARSITY_SP:         42162 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.64% NON-ZERO
 REPORT_SPARSITY_SP:         42162 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER     11 CYCLES! EIG =    -43.50531947
 EIGMINMAX_MAIN:  CONVERGED AFTER     11 CYCLES! EIG =      6.90534052
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.505319     6.905341

          RHF DENSITY FOR SCF ITERATION    4
 ELECTRON COUNT          9.505588D-17   1.000D-12     YES
 AVG IDEMPOTENCY         5.078000D-06   1.000D-05     YES
 RMS IDEMPOTENCY         2.193695D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.64% NON-ZERO
 REPORT_SPARSITY_SP:         42162 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.64% NON-ZERO
 REPORT_SPARSITY_SP:         42162 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION    4
 PDM TIME       2.26 SECONDS AT SCF ITERATION    4
 MAXIMUM SPARSITY       94.64% NON-ZERO AT SCF ITERATION    4
 PDM REPORTS FULLY CONVERGED AT ITERATION   4
 ITER   4 (PDM          ) RMSD=   4.8D-04 HEAT=     -331.9418 dHEAT=  -7.536607446964
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        61.30% NON-ZERO
 REPORT_SPARSITY_SP:         27310 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.85% NON-ZERO
 REPORT_SPARSITY_SP:         35129 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.70% NON-ZERO
 REPORT_SPARSITY_SP:         42192 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.70% NON-ZERO
 REPORT_SPARSITY_SP:         42192 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.70% NON-ZERO
 REPORT_SPARSITY_SP:         42192 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      9 CYCLES! EIG =    -43.36612751
 EIGMINMAX_MAIN:  CONVERGED AFTER      9 CYCLES! EIG =      6.96292601
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.366128     6.962926

          RHF DENSITY FOR SCF ITERATION    5
 ELECTRON COUNT          0.000000D+00   1.000D-12     YES
 AVG IDEMPOTENCY         4.383620D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.812649D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.70% NON-ZERO
 REPORT_SPARSITY_SP:         42192 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.70% NON-ZERO
 REPORT_SPARSITY_SP:         42192 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION    5
 PDM TIME       2.36 SECONDS AT SCF ITERATION    5
 MAXIMUM SPARSITY       94.70% NON-ZERO AT SCF ITERATION    5
 PDM REPORTS FULLY CONVERGED AT ITERATION   5
 ITER   5 (PDM          ) RMSD=   2.0D-04 HEAT=     -333.0379 dHEAT=  -1.096107233490
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        43.69% NON-ZERO
 REPORT_SPARSITY_SP:         19466 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.88% NON-ZERO
 REPORT_SPARSITY_SP:         35144 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42194 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42194 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42194 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      6 CYCLES! EIG =    -43.38498758
 EIGMINMAX_MAIN:  CONVERGED AFTER      6 CYCLES! EIG =      6.92881842
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.384988     6.928818

          RHF DENSITY FOR SCF ITERATION    6
 ELECTRON COUNT          0.000000D+00   1.000D-12     YES
 AVG IDEMPOTENCY         4.540021D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.791852D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42194 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42194 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION    6
 PDM TIME       2.23 SECONDS AT SCF ITERATION    6
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION    6
 PDM REPORTS FULLY CONVERGED AT ITERATION   6
 ITER   6 (PDM          ) RMSD=   9.1D-05 HEAT=     -333.1942 dHEAT=  -0.156365156174
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        30.38% NON-ZERO
 REPORT_SPARSITY_SP:         13536 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.89% NON-ZERO
 REPORT_SPARSITY_SP:         35146 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =    -43.38101864
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =      6.93581983
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.381019     6.935820

          RHF DENSITY FOR SCF ITERATION    7
 ELECTRON COUNT          0.000000D+00   1.000D-12     YES
 AVG IDEMPOTENCY         4.526879D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.752999D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION    7
 PDM TIME       2.36 SECONDS AT SCF ITERATION    7
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION    7
 PDM REPORTS FULLY CONVERGED AT ITERATION   7
 ITER   7 (PDM          ) RMSD=   2.5D-05 HEAT=     -333.2059 dHEAT=  -0.011684841244
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        17.06% NON-ZERO
 REPORT_SPARSITY_SP:          7599 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.89% NON-ZERO
 REPORT_SPARSITY_SP:         35148 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =    -43.38320794
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =      6.93222520
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.383208     6.932225

          RHF DENSITY FOR SCF ITERATION    8
 ELECTRON COUNT          9.505588D-17   1.000D-12     YES
 AVG IDEMPOTENCY         4.533516D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.754987D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION    8
 PDM TIME       2.32 SECONDS AT SCF ITERATION    8
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION    8
 PDM REPORTS FULLY CONVERGED AT ITERATION   8
 ITER   8 (PDM          ) RMSD=   7.3D-06 HEAT=     -333.2070 dHEAT=  -0.001050107705
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY         8.33% NON-ZERO
 REPORT_SPARSITY_SP:          3709 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.89% NON-ZERO
 REPORT_SPARSITY_SP:         35148 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =    -43.38280762
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =      6.93247599
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.382808     6.932476

          RHF DENSITY FOR SCF ITERATION    9
 ELECTRON COUNT          9.505588D-17   1.000D-12     YES
 AVG IDEMPOTENCY         4.533761D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.753934D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION    9
 PDM TIME       2.29 SECONDS AT SCF ITERATION    9
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION    9
 PDM REPORTS FULLY CONVERGED AT ITERATION   9
 ITER   9 (PDM          ) RMSD=   2.4D-06 HEAT=     -333.2071 dHEAT=  -0.000117030751
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY         3.01% NON-ZERO
 REPORT_SPARSITY_SP:          1341 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.89% NON-ZERO
 REPORT_SPARSITY_SP:         35148 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =    -43.38293258
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =      6.93234051
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.382933     6.932341

          RHF DENSITY FOR SCF ITERATION   10
 ELECTRON COUNT          9.505588D-17   1.000D-12     YES
 AVG IDEMPOTENCY         4.534399D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.753916D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION   10
 PDM TIME       2.32 SECONDS AT SCF ITERATION   10
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION   10
 PDM REPORTS FULLY CONVERGED AT ITERATION  10
 ITER  10 (PDM          ) RMSD=   1.1D-06 HEAT=     -333.2071 dHEAT=  -0.000025318295
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY         1.38% NON-ZERO
 REPORT_SPARSITY_SP:           617 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.89% NON-ZERO
 REPORT_SPARSITY_SP:         35148 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =    -43.38291034
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =      6.93237099
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.382910     6.932371

          RHF DENSITY FOR SCF ITERATION   11
 ELECTRON COUNT          9.505588D-17   1.000D-12     YES
 AVG IDEMPOTENCY         4.534451D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.754062D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION   11
 PDM TIME       2.39 SECONDS AT SCF ITERATION   11
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION   11
 PDM REPORTS FULLY CONVERGED AT ITERATION  11
 ITER  11 (PDM          ) RMSD=   7.7D-07 HEAT=     -333.2071 dHEAT=  -0.000007757335
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY         1.01% NON-ZERO
 REPORT_SPARSITY_SP:           448 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        78.81% NON-ZERO
 REPORT_SPARSITY_SP:         35111 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =    -43.38292169
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =      6.93236423
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.382922     6.932364

          RHF DENSITY FOR SCF ITERATION   12
 ELECTRON COUNT          9.505588D-17   1.000D-12     YES
 AVG IDEMPOTENCY         4.534440D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.754103D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION   12
 PDM TIME       2.28 SECONDS AT SCF ITERATION   12
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION   12
 PDM REPORTS FULLY CONVERGED AT ITERATION  12
 ITER  12 (PDM          ) RMSD=   3.0D-07 HEAT=     -333.2071 dHEAT=  -0.000001006760
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY         0.77% NON-ZERO
 REPORT_SPARSITY_SP:           345 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        74.32% NON-ZERO
 REPORT_SPARSITY_SP:         33109 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =    -43.38291551
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =      6.93236892
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.382916     6.932369

          RHF DENSITY FOR SCF ITERATION   13
 ELECTRON COUNT          9.505588D-17   1.000D-12     YES
 AVG IDEMPOTENCY         4.534395D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.754112D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION   13
 PDM TIME       2.28 SECONDS AT SCF ITERATION   13
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION   13
 PDM REPORTS FULLY CONVERGED AT ITERATION  13
 ITER  13 (PDM          ) RMSD=   6.9D-08 HEAT=     -333.2071 dHEAT=  -0.000000101980
 REPORT_SPARSITY_SP:  ANALYZING ALPHA SCF ERROR MATRIX
 REPORT_SPARSITY_SP:  MATRIX SPARSITY         0.73% NON-ZERO
 REPORT_SPARSITY_SP:           327 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING ALPHA FOCK MATRIX AFTER SCF-DIIS EXTRAPOLATION
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        72.62% NON-ZERO
 REPORT_SPARSITY_SP:         32353 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (MERGED FORM)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =    -43.38291616
 EIGMINMAX_MAIN:  CONVERGED AFTER      1 CYCLES! EIG =      6.93237150
 APPROXIMATE MIN/MAX EIGENVALUES OF FOCK MATRIX IN PDM    -43.382916     6.932371

          RHF DENSITY FOR SCF ITERATION   14
 ELECTRON COUNT          9.505588D-17   1.000D-12     YES
 AVG IDEMPOTENCY         4.534386D-06   1.000D-05     YES
 RMS IDEMPOTENCY         1.754115D-08   1.000D-05     YES
 REPORT_SPARSITY_SP:  ANALYZING RHF DENSITY MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 REPORT_SPARSITY_SP:  ANALYZING RHF FOCK MATRIX FOR PDM (FINAL)
 REPORT_SPARSITY_SP:  MATRIX SPARSITY        94.71% NON-ZERO
 REPORT_SPARSITY_SP:         42195 ELEMENTS OUT OF        44551 MAXIMUM
 
 PDM ITERATIONS    1 AND MATRIX MULTIPLIES     21 AT SCF ITERATION   14
 PDM TIME       2.15 SECONDS AT SCF ITERATION   14
 MAXIMUM SPARSITY       94.71% NON-ZERO AT SCF ITERATION   14
 PDM REPORTS FULLY CONVERGED AT ITERATION  14
 ITER  14 (PDM          ) RMSD=   2.1D-08 HEAT=     -333.2071 dHEAT=  -0.000000020140

          SUMMARY OF PDM RESULTS    4
 TOTAL TIME IN PDM (SEC)                31.06
 TOTAL NUMBER OF SCF ITERATIONS            14
 TOTAL NUMBER OF PDM ITERATIONS            14
 TOTAL NUMBER OF MULTIPLICATIONS          317
 MAXIMUM MATRIX SPARSITY                94.71% NON-ZERO
 TIME FOR ENERGY CALCULATION      34.21 SECONDS.  (SCF=      34.21  CI=   0.00)
 STANDARD DEVIATION ON ENERGY   (KCAL)       0.00000055550
 STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD)  0.00018299 0.00058766 0.00056223
 TIME FOR GRADIENT        0.27 seconds

          *** HOMO-LUMO GAP AND IONIZATION POTENTIAL ***


 COMPUTED 10 RHF CANONICAL HOMO-LUMO EIGENVALUE(S):    5
     -9.96038     -9.94396     -9.89217     -9.83593     -9.80104     -0.22005
     -0.18195     -0.13571      0.02071      0.02973
 REPORT_SPARSITY_SP:  ANALYZING CANONICAL RHF HOMO-LUMO ORBITALS
 REPORT_SPARSITY_SP:  MATRIX SPARSITY       100.00% NON-ZERO
 REPORT_SPARSITY_SP:          2990 ELEMENTS OUT OF         2990 MAXIMUM
 HOMO-LUMO GAP =    9.580987 eV
 IONIZATION POTENTIAL =    9.801037 eV
 TIME ELAPSED IN HOMOLUMO =        2.29 SEC

 AM1 RHF SINGLET 1SCF GRADIENTS NOXYZ VIS=MIN SCFPRT TIMES PSOLVE=PDM +
 PSPRT=2 SPARSE=LOOSE
 Taxol (113 atoms) [from taxol.pdb]
 PSOLVE:  PDM SPARSE=LOOSE

     1SCF WAS SPECIFIED, SO NO OPTIMIZATION ATTEMPTED
     SCF FIELD WAS ACHIEVED

                              AM1 CALCULATION
                                                            VERSION 10.0.1

                                                       Aug-31-2011
 
          FINAL HEAT OF FORMATION   =      -333.207131 kcal       6
                                    =     -1394.471842 kJ
          ELECTRONIC ENERGY         =   -149861.113078 eV
          CORE-CORE REPULSION       =    138454.734349 eV
          TOTAL ENERGY              =    -11406.378729 eV
          GRADIENT NORM             =       450.043872 
          RMS GRADIENT NORM         =        24.662252 
          IONIZATION POTENTIAL      =         9.801037 eV
          HOMO-LUMO GAP             =         9.580987 eV
          MOLECULAR WEIGHT          =       853.918200 
          MOLECULAR POINT GROUP     = C1      0.100000
          NO. OF FILLED LEVELS      =       164 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =       299
          SCF CALCULATIONS          =         1
          COMPUTATION TIME          =        36.89     SECONDS

       FINAL GEOMETRY AND DERIVATIVES
   PARAMETER    ATOM     TYPE            VALUE       GRADIENT
      1          2 O     BOND            2.773760    18.736242  kcal/angstrom
      2          3 C     BOND            4.254906    31.654900  kcal/angstrom
      3          3 C     ANGLE          79.093329   -14.129056  kcal/radian  

==========

     MAXIMUM MATRIX SPARSITY:   99.93% NON-ZERO      7
          FOR MATRIX LOWDIN TRANSFORM (S**-1/2)
     ELAPSED WALL CLOCK TIME :     11.02 SECONDS
     FULL COMPUTATION TIME :     39.62 SECONDS
	

1

This section presents specific details of the PSOLVE method and related options.

2

With PSPRT ≥ 2, the percentage of non-zero elements for each matrix used is shown. In this first case the merged form for the RHF density matrix has approximately 50% of its elements larger than the neglect threshold for the first SCF iteration. Different matrices may have smaller or larger percentages of non-zero-elements. These percentages determine how much memory and CPU will be required for the job with a larger value corresponding to more memory and longer job times.

3

These three lines detail the convergence of the density matrix properties within the given SCF iteration. The deviation for all three properties must fall below the specified limits (and be marked with a "YES") for the density to be properly converged.

4

At the end of the SCF calcuation, a set of vital statisitcs is provided to help summarize the performace of the PSOLVE algorithm. This is helpful for evaluating it relative to another job. The total time spent solving for the density, the total number of SCF iterations required, the number of iterations of a given PSOLVE method, and the maximum matrix sparsity.

5

Unlike the standard SCF engine, PSOLVE solves directly for the density so the canonical molecular orbitals are not immediately available. Instead, a subset of 5 highest occupied orbitals (HOMO) and 5 lowest unoccupied orbitals (LUMO) are calculated by a modified Davidson procedure. The energy eigenvalues for those orbitals are reported here along with the ionization potential and homo-lumo gap. Use VECTORS or ALLVEC to actually print out the molecular orbital coefficients for these orbitals.

6

The final heat of formation and other vitial properties are printed out as would be the case for regular (non-sparse) calculations. Of interest here is how the heat of formation and other properties are affected using the sparse matrix neglect threshold. By running this same job with different neglect thresholds, we do see the expected decrease in CPU time and memory required with only a modest error in the final heat for formation.

Table 19.1. Effect of the sparse matrix threshold

SPARSE= Heat of Formation (kcal) Total CPU time (sec) Max Sparsity (%non-zero) Memory (MB)
LOOSE -333.207131 39.62 99.93 11.0
MEDIUM -333.207557 43.04 99.87 11.8
TIGHT -333.207558 45.55 100.00 20.8

7

The final statistics given apply to the entire job. That includes each step in an optimization and all properties calculated. The maximum matrix sparsity reports the largest percentage of non-zero elements encountered during the calcuation.