source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1clkspw91.out

Candidate_v1.6.1
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: 5.7 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:49:55 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 Restored <CLKS> from ckpt_0clkspw91.wfn
19
20 Molecular formula H2O
21
22 MPQC options:
23 matrixkit = <ReplSCMatrixKit>
24 filename = ckpt_1clkspw91
25 restart_file = ckpt_0clkspw91.wfn
26 restart = yes
27 checkpoint = yes
28 savestate = yes
29 do_energy = yes
30 do_gradient = yes
31 optimize = no
32 write_pdb = no
33 print_mole = yes
34 print_timings = yes
35
36 Value of the MolecularEnergy: -75.2765439908
37
38
39 SCF::compute: energy accuracy = 1.0000000e-08
40
41 integral intermediate storage = 15938 bytes
42 integral cache = 15983614 bytes
43 nuclear repulsion energy = 9.1571164826
44
45 565 integrals
46 Total integration points = 4049
47 Integrated electron density error = 0.000132477753
48 iter 1 energy = -75.2765619699 delta = 7.77581e-01
49 565 integrals
50 Total integration points = 46071
51 Integrated electron density error = 0.000001555279
52 iter 2 energy = -75.2765439599 delta = 1.24679e-04
53 565 integrals
54 Total integration points = 46071
55 Integrated electron density error = 0.000001555295
56 iter 3 energy = -75.2765439847 delta = 7.25699e-05
57 565 integrals
58 Total integration points = 46071
59 Integrated electron density error = 0.000001555292
60 iter 4 energy = -75.2765439869 delta = 1.09129e-05
61 565 integrals
62 Total integration points = 46071
63 Integrated electron density error = 0.000001555295
64 iter 5 energy = -75.2765439888 delta = 1.23550e-05
65 565 integrals
66 Total integration points = 46071
67 Integrated electron density error = 0.000001555297
68 iter 6 energy = -75.2765439895 delta = 6.93285e-06
69 565 integrals
70 Total integration points = 46071
71 Integrated electron density error = 0.000001555303
72 iter 7 energy = -75.2765439908 delta = 2.48602e-05
73 565 integrals
74 Total integration points = 46071
75 Integrated electron density error = 0.000001555301
76 iter 8 energy = -75.2765439908 delta = 1.17315e-10
77
78 HOMO is 1 B2 = -0.066245
79 LUMO is 4 A1 = 0.296433
80
81 total scf energy = -75.2765439908
82
83 SCF::compute: gradient accuracy = 1.0000000e-06
84
85 Total integration points = 46071
86 Integrated electron density error = 0.000001555464
87 Total Gradient:
88 1 O -0.0000000003 -0.0000000138 -0.1256037876
89 2 H -0.0430292893 0.0000000069 0.0628018939
90 3 H 0.0430292895 0.0000000069 0.0628018938
91
92 Gradient of the MolecularEnergy:
93 1 -0.0000000003
94 2 -0.0000000138
95 3 -0.1256037876
96 4 -0.0430292893
97 5 0.0000000069
98 6 0.0628018939
99 7 0.0430292895
100 8 0.0000000069
101 9 0.0628018938
102
103 Closed Shell Kohn-Sham (CLKS) Parameters:
104 Function Parameters:
105 value_accuracy = 4.083018e-11 (1.000000e-08) (computed)
106 gradient_accuracy = 4.083018e-09 (1.000000e-06) (computed)
107 hessian_accuracy = 0.000000e+00 (1.000000e-04)
108
109 Molecule:
110 Molecular formula: H2O
111 molecule<Molecule>: (
112 symmetry = c2v
113 unit = "angstrom"
114 { n atoms geometry }={
115 1 O [ 0.0000000000 0.0000000000 0.3693729400]
116 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
117 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
118 }
119 )
120 Atomic Masses:
121 15.99491 1.00783 1.00783
122
123 GaussianBasisSet:
124 nbasis = 7
125 nshell = 4
126 nprim = 12
127 name = "STO-3G"
128 SCF Parameters:
129 maxiter = 40
130 density_reset_frequency = 10
131 level_shift = 0.000000
132
133 CLSCF Parameters:
134 charge = 0.0000000000
135 ndocc = 5
136 docc = [ 3 0 1 1 ]
137
138 Functional:
139 Standard Density Functional: PW91
140 Sum of Functionals:
141 +1.0000000000000000
142 Object of type PW91XFunctional
143 +1.0000000000000000
144 Object of type PW91CFunctional
145 Integrator:
146 RadialAngularIntegrator:
147 Pruned fine grid employed
148 CPU Wall
149mpqc: 9.96 9.98
150 calc: 9.92 9.95
151 compute gradient: 1.75 1.75
152 nuc rep: 0.00 0.00
153 one electron gradient: 0.00 0.00
154 overlap gradient: 0.00 0.00
155 two electron gradient: 1.75 1.75
156 grad: 1.75 1.75
157 integrate: 1.67 1.67
158 two-body: 0.01 0.01
159 contribution: 0.00 0.00
160 start thread: 0.00 0.00
161 stop thread: 0.00 0.00
162 setup: 0.01 0.00
163 vector: 8.17 8.19
164 density: 0.00 0.00
165 evals: 0.00 0.00
166 extrap: 0.00 0.01
167 fock: 8.08 8.08
168 accum: 0.00 0.00
169 init pmax: 0.00 0.00
170 integrate: 8.06 8.06
171 local data: 0.00 0.00
172 setup: 0.02 0.00
173 start thread: 0.00 0.00
174 stop thread: 0.00 0.00
175 sum: 0.00 0.00
176 symm: 0.00 0.00
177 input: 0.03 0.03
178
179 End Time: Sun Jan 9 18:50:05 2005
180
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