1
2                    MPQC: Massively Parallel Quantum Chemistry
3                             Version 2.1.0-alpha-gcc3
4
5  Machine:    i686-pc-linux-gnu
6  User:       cljanss@aros.ca.sandia.gov
7  Start Time: Sat Apr  6 14:13:24 2002
8
9  Using ProcMessageGrp for message passing (number of nodes = 1).
10  Using PthreadThreadGrp for threading (number of threads = 2).
11  Using ProcMemoryGrp for distributed shared memory.
12  Total number of processors = 2
13  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15  IntCoorGen: generated 3 coordinates.
16  Forming optimization coordinates:
17    SymmMolecularCoor::form_variable_coordinates()
18      expected 3 coordinates
19      found 2 variable coordinates
20      found 0 constant coordinates
21  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
22      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24      HSOSSCF::init: total charge = 0
25
26      Starting from core Hamiltonian guess
27
28      Using symmetric orthogonalization.
29      n(SO):             4     0     1     2
30      Maximum orthogonalization residual = 1.93747
31      Minimum orthogonalization residual = 0.278081
32      docc = [ 2 0 0 1 ]
33      socc = [ 1 0 1 0 ]
34
35  HSOSSCF::init: total charge = 0
36
37  Projecting guess wavefunction into the present basis set
38
39      SCF::compute: energy accuracy = 1.0000000e-06
40
41      nuclear repulsion energy =    6.0343091106
42
43      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
44      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
45      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
46      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
47      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
48      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
49      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
50      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
51      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
52      iter    10 energy =  -38.4172306083 delta = 3.31045e-06
53
54      HOMO is     1  B1 =   0.003456
55      LUMO is     2  B2 =   0.699599
56
57      total scf energy =  -38.4172306083
58
59      Projecting the guess density.
60
61        The number of electrons in the guess density = 8
62        Using Gram-Schmidt orthogonalization.
63        n(SO):            17     2     6    11
64        n(orthog SO):     15     2     6     9
65        WARNING: 4 basis functions discarded.
66        Maximum orthogonalization residual = 1
67        Minimum orthogonalization residual = 0.099075
68        The number of electrons in the projected density = 7.99508
69
70  docc = [ 2 0 0 1 ]
71  socc = [ 1 0 1 0 ]
72
73  Molecular formula CH2
74
75  MPQC options:
76    matrixkit     = <ReplSCMatrixKit>
77    filename      = orthog_ch2scf6311ppgssc2vt1gs
78    restart_file  = orthog_ch2scf6311ppgssc2vt1gs.ckpt
79    restart       = no
80    checkpoint    = no
81    savestate     = no
82    do_energy     = yes
83    do_gradient   = yes
84    optimize      = no
85    write_pdb     = no
86    print_mole    = yes
87    print_timings = yes
88
89  SCF::compute: energy accuracy = 1.0000000e-08
90
91  nuclear repulsion energy =    6.0343091106
92
93  iter     1 energy =  -38.8396852755 delta = 6.04486e-02
94  iter     2 energy =  -38.9047809135 delta = 1.22524e-02
95  iter     3 energy =  -38.9100036096 delta = 3.01342e-03
96  iter     4 energy =  -38.9107000631 delta = 1.00368e-03
97  iter     5 energy =  -38.9108513856 delta = 5.53078e-04
98  iter     6 energy =  -38.9108635224 delta = 1.76285e-04
99  iter     7 energy =  -38.9108640924 delta = 4.03978e-05
100  iter     8 energy =  -38.9108641394 delta = 1.15517e-05
101  iter     9 energy =  -38.9108641434 delta = 4.45898e-06
102  iter    10 energy =  -38.9108641441 delta = 1.83746e-06
103  iter    11 energy =  -38.9108641442 delta = 7.04321e-07
104  iter    12 energy =  -38.9108641442 delta = 2.79947e-07
105  iter    13 energy =  -38.9108641442 delta = 1.17988e-07
106  iter    14 energy =  -38.9108641442 delta = 6.32883e-08
107  iter    15 energy =  -38.9108641442 delta = 2.57268e-08
108  iter    16 energy =  -38.9108641442 delta = 1.17685e-08
109
110  HOMO is     1  B1 =  -0.108610
111  LUMO is     4  A1 =   0.097413
112
113  total scf energy =  -38.9108641442
114
115  SCF::compute: gradient accuracy = 1.0000000e-06
116
117  Total Gradient:
118       1   C   0.0000000000  -0.0000000000  -0.0764382274
119       2   H  -0.0000000000  -0.0073226513   0.0382191137
120       3   H  -0.0000000000   0.0073226513   0.0382191137
121
122  Value of the MolecularEnergy:  -38.9108641442
123
124
125  Gradient of the MolecularEnergy:
126      1    0.0580695105
127      2   -0.0496348470
128
129  Function Parameters:
130    value_accuracy    = 5.553751e-09 (1.000000e-08) (computed)
131    gradient_accuracy = 5.553751e-07 (1.000000e-06) (computed)
132    hessian_accuracy  = 0.000000e+00 (1.000000e-04)
133
134  Molecular Coordinates:
135    IntMolecularCoor Parameters:
136      update_bmat = no
137      scale_bonds = 1.0000000000
138      scale_bends = 1.0000000000
139      scale_tors = 1.0000000000
140      scale_outs = 1.0000000000
141      symmetry_tolerance = 1.000000e-05
142      simple_tolerance = 1.000000e-03
143      coordinate_tolerance = 1.000000e-07
144      have_fixed_values = 0
145      max_update_steps = 100
146      max_update_disp = 0.500000
147      have_fixed_values = 0
148
149    Molecular formula: CH2
150    molecule<Molecule>: (
151      symmetry = c2v
152      unit = "angstrom"
153      {  n atoms                        geometry                     }={
154         1     C [    0.0000000000     0.0000000000    -0.1000000000]
155         2     H [   -0.0000000000     0.8600000000     0.6000000000]
156         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
157      }
158    )
159    Atomic Masses:
160       12.00000    1.00783    1.00783
161
162    Bonds:
163      STRE       s1     1.10887    1    2         C-H
164      STRE       s2     1.10887    1    3         C-H
165    Bends:
166      BEND       b1   101.71203    2    1    3      H-C-H
167
168    SymmMolecularCoor Parameters:
169      change_coordinates = no
170      transform_hessian = yes
171      max_kappa2 = 10.000000
172
173  GaussianBasisSet:
174    nbasis = 36
175    nshell = 16
176    nprim  = 27
177    name = "6-311++G**"
178  Natural Population Analysis:
179     n   atom    charge     ne(S)     ne(P)     ne(D)
180      1    C   -0.158879  3.282159  2.870549  0.006171
181      2    H    0.079440  0.919511  0.001049
182      3    H    0.079440  0.919511  0.001049
183
184  SCF Parameters:
185    maxiter = 100
186    density_reset_frequency = 10
187    level_shift = 0.250000
188
189  HSOSSCF Parameters:
190    charge = 0.0000000000
191    ndocc = 3
192    nsocc = 2
193    docc = [ 2 0 0 1 ]
194    socc = [ 1 0 1 0 ]
195
196                               CPU Wall
197mpqc:                         1.43 1.45
198  NAO:                        0.04 0.04
199  calc:                       1.14 1.16
200    compute gradient:         0.31 0.36
201      nuc rep:                0.00 0.00
202      one electron gradient:  0.04 0.04
203      overlap gradient:       0.01 0.01
204      two electron gradient:  0.26 0.31
205    vector:                   0.83 0.80
206      density:                0.02 0.01
207      evals:                  0.04 0.02
208      extrap:                 0.04 0.04
209      fock:                   0.69 0.70
210        start thread:         0.34 0.32
211        stop thread:          0.00 0.01
212  input:                      0.24 0.25
213    vector:                   0.09 0.09
214      density:                0.00 0.00
215      evals:                  0.02 0.01
216      extrap:                 0.01 0.01
217      fock:                   0.04 0.05
218        start thread:         0.00 0.00
219        stop thread:          0.00 0.00
220
221  End Time: Sat Apr  6 14:13:25 2002
222
223