source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2uhfsto3gc2v.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: 6.3 KB
RevLine 
[0b990d]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: Sun Apr 7 06:20:42 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/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 USCF::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 = 1.94235
31 Minimum orthogonalization residual = 0.275215
32 alpha = [ 3 0 1 1 ]
33 beta = [ 2 0 0 1 ]
34
35 USCF::init: total charge = 0
36
37 Using guess wavefunction as starting vector
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0605491858
42
43 iter 1 energy = -38.1820699187 delta = 5.64824e-01
44 iter 2 energy = -38.4003011385 delta = 1.24674e-01
45 iter 3 energy = -38.4180544451 delta = 4.28738e-02
46 iter 4 energy = -38.4207818964 delta = 1.77645e-02
47 iter 5 energy = -38.4210039537 delta = 4.15403e-03
48 iter 6 energy = -38.4210309242 delta = 1.17802e-03
49 iter 7 energy = -38.4210325834 delta = 2.78023e-04
50 iter 8 energy = -38.4210326590 delta = 6.34829e-05
51 iter 9 energy = -38.4210326633 delta = 1.34588e-05
52 iter 10 energy = -38.4210326648 delta = 5.94892e-06
53 iter 11 energy = -38.4210326652 delta = 3.49557e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004930
57
58 total scf energy = -38.4210326652
59
60 Using symmetric orthogonalization.
61 n(SO): 4 0 1 2
62 Maximum orthogonalization residual = 1.94235
63 Minimum orthogonalization residual = 0.275215
64 alpha = [ 3 0 1 1 ]
65 beta = [ 2 0 0 1 ]
66
67 Molecular formula CH2
68
69 MPQC options:
70 matrixkit = <ReplSCMatrixKit>
71 filename = uscf_ch2uhfsto3gc2v
72 restart_file = uscf_ch2uhfsto3gc2v.ckpt
73 restart = no
74 checkpoint = no
75 savestate = no
76 do_energy = yes
77 do_gradient = yes
78 optimize = no
79 write_pdb = no
80 print_mole = yes
81 print_timings = yes
82
83 SCF::compute: energy accuracy = 1.0000000e-08
84
85 nuclear repulsion energy = 6.0605491858
86
87 iter 1 energy = -38.4210326652 delta = 5.73855e-01
88 iter 2 energy = -38.4210326652 delta = 4.69598e-08
89 iter 3 energy = -38.4210326652 delta = 4.46676e-08
90 iter 4 energy = -38.4210326652 delta = 2.28829e-08
91
92 <S^2>exact = 2.000000
93 <S^2> = 2.004931
94
95 total scf energy = -38.4210326652
96
97 SCF::compute: gradient accuracy = 1.0000000e-06
98
99 Total Gradient:
100 1 C 0.0000000000 -0.0000000000 -0.0731419519
101 2 H -0.0000000000 -0.0136231412 0.0365709759
102 3 H -0.0000000000 0.0136231412 0.0365709759
103
104 Value of the MolecularEnergy: -38.4210326652
105
106
107 Gradient of the MolecularEnergy:
108 1 0.0536031654
109 2 -0.0582190625
110
111 Function Parameters:
112 value_accuracy = 9.376119e-09 (1.000000e-08) (computed)
113 gradient_accuracy = 9.376119e-07 (1.000000e-06) (computed)
114 hessian_accuracy = 0.000000e+00 (1.000000e-04)
115
116 Molecular Coordinates:
117 IntMolecularCoor Parameters:
118 update_bmat = no
119 scale_bonds = 1.0000000000
120 scale_bends = 1.0000000000
121 scale_tors = 1.0000000000
122 scale_outs = 1.0000000000
123 symmetry_tolerance = 1.000000e-05
124 simple_tolerance = 1.000000e-03
125 coordinate_tolerance = 1.000000e-07
126 have_fixed_values = 0
127 max_update_steps = 100
128 max_update_disp = 0.500000
129 have_fixed_values = 0
130
131 Molecular formula: CH2
132 molecule<Molecule>: (
133 symmetry = c2v
134 unit = "angstrom"
135 { n atoms geometry }={
136 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
137 2 H [ -0.0000000000 0.8570000000 0.5960000000]
138 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
139 }
140 )
141 Atomic Masses:
142 12.00000 1.00783 1.00783
143
144 Bonds:
145 STRE s1 1.10402 1 2 C-H
146 STRE s2 1.10402 1 3 C-H
147 Bends:
148 BEND b1 101.83746 2 1 3 H-C-H
149
150 SymmMolecularCoor Parameters:
151 change_coordinates = no
152 transform_hessian = yes
153 max_kappa2 = 10.000000
154
155 GaussianBasisSet:
156 nbasis = 7
157 nshell = 4
158 nprim = 12
159 name = "STO-3G"
160 Natural Population Analysis:
161 n atom charge ne(S) ne(P)
162 1 C 0.085546 3.211291 2.703163
163 2 H -0.042773 1.042773
164 3 H -0.042773 1.042773
165
166 SCF Parameters:
167 maxiter = 100
168 density_reset_frequency = 10
169 level_shift = 0.250000
170
171 UnrestrictedSCF Parameters:
172 charge = 0.0000000000
173 nalpha = 5
174 nbeta = 3
175 alpha = [ 3 0 1 1 ]
176 beta = [ 2 0 0 1 ]
177
178 CPU Wall
179mpqc: 0.31 0.34
180 NAO: 0.01 0.01
181 calc: 0.07 0.09
182 compute gradient: 0.03 0.04
183 nuc rep: 0.00 0.00
184 one electron gradient: 0.00 0.01
185 overlap gradient: 0.01 0.00
186 two electron gradient: 0.02 0.03
187 vector: 0.04 0.05
188 density: 0.01 0.00
189 evals: 0.00 0.00
190 extrap: 0.01 0.01
191 fock: 0.02 0.02
192 start thread: 0.00 0.00
193 stop thread: 0.00 0.00
194 input: 0.23 0.25
195 vector: 0.09 0.11
196 density: 0.00 0.01
197 evals: 0.00 0.01
198 extrap: 0.02 0.02
199 fock: 0.06 0.06
200 start thread: 0.00 0.00
201 stop thread: 0.00 0.00
202
203 End Time: Sun Apr 7 06:20:42 2002
204
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