1
2                    MPQC: Massively Parallel Quantum Chemistry
3                                Version 2.3.0-alpha
4
5  Machine:    i686-pc-linux-gnu
6  User:       cljanss@n110
7  Start Time: Sun Jan  9 18:48:27 2005
8
9  Using ProcMessageGrp for message passing (number of nodes = 1).
10  Using PthreadThreadGrp for threading (number of threads = 1).
11  Using ProcMemoryGrp for distributed shared memory.
12  Total number of processors = 1
13
14  Using IntegralV3 by default for molecular integrals evaluation
15
16  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18  IntCoorGen: generated 9 coordinates.
19  Forming optimization coordinates:
20    SymmMolecularCoor::form_variable_coordinates()
21      expected 6 coordinates
22      found 4 variable coordinates
23      found 0 constant coordinates
24  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
25      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27      CLSCF::init: total charge = 0
28
29      Starting from core Hamiltonian guess
30
31      Using symmetric orthogonalization.
32      n(basis):             6     2
33      Maximum orthogonalization residual = 2.16204
34      Minimum orthogonalization residual = 0.270539
35      docc = [ 4 1 ]
36      nbasis = 8
37
38  CLSCF::init: total charge = 0
39
40  Using symmetric orthogonalization.
41  n(basis):             6     2
42  Maximum orthogonalization residual = 2.16204
43  Minimum orthogonalization residual = 0.270539
44  Using guess wavefunction as starting vector
45
46      SCF::compute: energy accuracy = 1.0000000e-06
47
48      integral intermediate storage = 20487 bytes
49      integral cache = 31978937 bytes
50      nuclear repulsion energy =   11.9274502439
51
52                       802 integrals
53      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
54                       802 integrals
55      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
56                       802 integrals
57      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
58                       802 integrals
59      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
60                       802 integrals
61      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
62                       802 integrals
63      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
64                       802 integrals
65      iter     7 energy =  -55.4526875628 delta = 1.81651e-05
66
67      HOMO is     4  A' =  -0.343041
68      LUMO is     5  A' =   0.628812
69
70      total scf energy =  -55.4526875628
71
72  docc = [ 4 1 ]
73  nbasis = 8
74
75  Molecular formula H3N
76
77  MPQC options:
78    matrixkit     = <ReplSCMatrixKit>
79    filename      = basis1_nh3scfsto3gscs
80    restart_file  = basis1_nh3scfsto3gscs.ckpt
81    restart       = no
82    checkpoint    = no
83    savestate     = no
84    do_energy     = yes
85    do_gradient   = yes
86    optimize      = no
87    write_pdb     = no
88    print_mole    = yes
89    print_timings = yes
90
91
92  SCF::compute: energy accuracy = 1.0000000e-08
93
94  integral intermediate storage = 20487 bytes
95  integral cache = 31978937 bytes
96  nuclear repulsion energy =   11.9274502439
97
98                   802 integrals
99  iter     1 energy =  -55.4526875628 delta = 6.00005e-01
100                   802 integrals
101  iter     2 energy =  -55.4526875628 delta = 2.45794e-08
102                   802 integrals
103  iter     3 energy =  -55.4526875628 delta = 1.62202e-08
104
105  HOMO is     4  A' =  -0.343041
106  LUMO is     5  A' =   0.628812
107
108  total scf energy =  -55.4526875628
109
110  SCF::compute: gradient accuracy = 1.0000000e-06
111
112  Total Gradient:
113       1   N   0.0080159508  -0.0326375788   0.0000000000
114       2   H   0.0021291352   0.0098660014  -0.0075437008
115       3   H   0.0021291352   0.0098660014   0.0075437008
116       4   H  -0.0122742213   0.0129055760  -0.0000000000
117Value of the MolecularEnergy:  -55.4526875628
118
119
120  Gradient of the MolecularEnergy:
121      1   -0.0131122517
122      2   -0.0053565064
123      3   -0.0189194187
124      4   -0.0000623521
125
126  Function Parameters:
127    value_accuracy    = 1.260480e-09 (1.000000e-08) (computed)
128    gradient_accuracy = 1.260480e-07 (1.000000e-06) (computed)
129    hessian_accuracy  = 0.000000e+00 (1.000000e-04)
130
131  Molecular Coordinates:
132    IntMolecularCoor Parameters:
133      update_bmat = no
134      scale_bonds = 1.0000000000
135      scale_bends = 1.0000000000
136      scale_tors = 1.0000000000
137      scale_outs = 1.0000000000
138      symmetry_tolerance = 1.000000e-05
139      simple_tolerance = 1.000000e-03
140      coordinate_tolerance = 1.000000e-07
141      have_fixed_values = 0
142      max_update_steps = 100
143      max_update_disp = 0.500000
144      have_fixed_values = 0
145
146    Molecular formula: H3N
147    molecule<Molecule>: (
148      symmetry = cs
149      unit = "angstrom"
150      {  n atoms                        geometry                     }={
151         1     N [    0.0000000000     0.2523658570     0.0000000000]
152         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
153         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
154         4     H [    0.9523010250    -0.0841219570     0.0000000000]
155      }
156    )
157    Atomic Masses:
158       14.00307    1.00783    1.00783    1.00783
159
160    Bonds:
161      STRE       s1     1.01475    1    2         N-H
162      STRE       s2     1.01475    1    3         N-H
163      STRE       s3     1.01000    1    4         N-H
164    Bends:
165      BEND       b1   108.72635    2    1    3      H-N-H
166      BEND       b2   109.95245    2    1    4      H-N-H
167      BEND       b3   109.95245    3    1    4      H-N-H
168    Out of Plane:
169      OUT        o1    54.75160    2    1    3    4   H-N-H-H
170      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
171      OUT        o3    54.14939    4    1    2    3   H-N-H-H
172
173    SymmMolecularCoor Parameters:
174      change_coordinates = no
175      transform_hessian = yes
176      max_kappa2 = 10.000000
177
178  GaussianBasisSet:
179    nbasis = 8
180    nshell = 5
181    nprim  = 15
182    name = "STO-3G*"
183  Natural Population Analysis:
184     n   atom    charge     ne(S)     ne(P)
185      1    N   -0.472563  3.428268  4.044295
186      2    H    0.157030  0.842970
187      3    H    0.157030  0.842970
188      4    H    0.158504  0.841496
189
190  SCF Parameters:
191    maxiter = 40
192    density_reset_frequency = 10
193    level_shift = 0.000000
194
195  CLSCF Parameters:
196    charge = 0.0000000000
197    ndocc = 5
198    docc = [ 4 1 ]
199
200  The following keywords in "basis1_nh3scfsto3gscs.in" were ignored:
201    mpqc:mole:guess_wavefunction:multiplicity
202    mpqc:mole:multiplicity
203
204                               CPU Wall
205mpqc:                         0.11 0.11
206  NAO:                        0.00 0.00
207  calc:                       0.02 0.03
208    compute gradient:         0.01 0.02
209      nuc rep:                0.00 0.00
210      one electron gradient:  0.00 0.00
211      overlap gradient:       0.00 0.00
212      two electron gradient:  0.01 0.01
213        contribution:         0.00 0.01
214          start thread:       0.00 0.01
215          stop thread:        0.00 0.00
216        setup:                0.01 0.01
217    vector:                   0.01 0.01
218      density:                0.00 0.00
219      evals:                  0.00 0.00
220      extrap:                 0.00 0.00
221      fock:                   0.01 0.01
222        accum:                0.00 0.00
223        ao_gmat:              0.01 0.00
224          start thread:       0.01 0.00
225          stop thread:        0.00 0.00
226        init pmax:            0.00 0.00
227        local data:           0.00 0.00
228        setup:                0.00 0.00
229        sum:                  0.00 0.00
230        symm:                 0.00 0.00
231  input:                      0.08 0.08
232    vector:                   0.02 0.02
233      density:                0.00 0.00
234      evals:                  0.00 0.00
235      extrap:                 0.01 0.00
236      fock:                   0.00 0.01
237        accum:                0.00 0.00
238        ao_gmat:              0.00 0.00
239          start thread:       0.00 0.00
240          stop thread:        0.00 0.00
241        init pmax:            0.00 0.00
242        local data:           0.00 0.00
243        setup:                0.00 0.00
244        sum:                  0.00 0.00
245        symm:                 0.00 0.00
246
247  End Time: Sun Jan  9 18:48:27 2005
248
249