source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1gs.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 7.3 KB
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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
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