| Chapter 19. A Large Molecule using Sparse Matrices (SPARSE, PSOLVE) | ||
|---|---|---|
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Part II. AMPAC™ 10 Examples |  |
| Chapter 19. A Large Molecule using Sparse Matrices (SPARSE, PSOLVE) | ||
|---|---|---|
|
|
Part II. AMPAC™ 10 Examples | |
Table of Contents
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.
am1 rhf singlet 1scf gradients noxyz novis scfprt times psolve=pdm psprt=2 sparse=loose 
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
|
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. |
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
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) 
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 
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 
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): 
-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 
= -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 
FOR MATRIX LOWDIN TRANSFORM (S**-1/2)
ELAPSED WALL CLOCK TIME : 11.02 SECONDS
FULL COMPUTATION TIME : 39.62 SECONDS
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This section presents specific details of the PSOLVE method and related options. |
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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. |
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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. |
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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. |
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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. |
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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
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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. |
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| Chapter 18. A Typical Calculation |  |
Chapter 20. Analyzing the Lewis Dot Structure of a Molecule (LEWIS) |