2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
7
Start Time: Sun Jan 9 18:53:20 2005
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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
14
Using IntegralV3 by default for molecular integrals evaluation
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Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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IntCoorGen: generated 9 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 6 coordinates
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found 4 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
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Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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CLSCF::init: total charge = 0
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 2.16204
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Minimum orthogonalization residual = 0.270539
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CLSCF::init: total charge = 0
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Projecting guess wavefunction into the present basis set
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 20487 bytes
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integral cache = 31978937 bytes
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nuclear repulsion energy = 11.9274502439
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iter 1 energy = -55.2019607415 delta = 5.97534e-01
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iter 2 energy = -55.4392428450 delta = 1.84249e-01
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iter 3 energy = -55.4516791940 delta = 4.62186e-02
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iter 4 energy = -55.4526444791 delta = 1.64315e-02
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iter 5 energy = -55.4526850309 delta = 3.57988e-03
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iter 6 energy = -55.4526875619 delta = 9.97984e-04
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iter 7 energy = -55.4526875628 delta = 1.81651e-05
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HOMO is 4 A' = -0.343041
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LUMO is 5 A' = 0.628812
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total scf energy = -55.4526875628
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Projecting the guess density.
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The number of electrons in the guess density = 10
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 5.21721
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Minimum orthogonalization residual = 0.0227983
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The number of electrons in the projected density = 9.9758
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matrixkit = <ReplSCMatrixKit>
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filename = opt_nh3scf631gscsopt
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restart_file = opt_nh3scf631gscsopt.ckpt
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 127607 bytes
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integral cache = 31868697 bytes
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nuclear repulsion energy = 11.9274502439
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iter 1 energy = -56.0722492988 delta = 1.79547e-01
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iter 2 energy = -56.1743015996 delta = 3.40540e-02
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iter 3 energy = -56.1819468417 delta = 8.40328e-03
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iter 4 energy = -56.1832654908 delta = 3.88005e-03
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iter 5 energy = -56.1834809220 delta = 1.90262e-03
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iter 6 energy = -56.1834862454 delta = 3.41922e-04
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iter 7 energy = -56.1834866022 delta = 1.00008e-04
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iter 8 energy = -56.1834866691 delta = 5.97395e-05
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iter 9 energy = -56.1834866714 delta = 1.23661e-05
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iter 10 energy = -56.1834866714 delta = 1.12405e-06
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HOMO is 4 A' = -0.411765
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LUMO is 5 A' = 0.221903
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total scf energy = -56.1834866714
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SCF::compute: gradient accuracy = 1.0000000e-04
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1 N 0.0062098652 0.0013046366 0.0000000000
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2 H -0.0084290448 -0.0011581745 0.0112694588
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3 H -0.0084290448 -0.0011581745 -0.0112694588
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4 H 0.0106482244 0.0010117124 0.0000000000
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Max Gradient : 0.0112694588 0.0001000000 no
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Max Displacement : 0.0491389734 0.0001000000 no
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Gradient*Displace: 0.0019440059 0.0001000000 no
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taking step of size 0.132036
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CLHF: changing atomic coordinates:
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Molecular formula: H3N
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 N [ -0.0036849278 0.2650803154 0.0000000000]
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2 H [ -0.4713064357 -0.0878996506 0.8025849900]
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3 H [ -0.4713064357 -0.0878996506 -0.8025849900]
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4 H [ 0.9262977982 -0.0892810281 0.0000000000]
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14.00307 1.00783 1.00783 1.00783
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SCF::compute: energy accuracy = 1.0890726e-06
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integral intermediate storage = 127607 bytes
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integral cache = 31868697 bytes
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nuclear repulsion energy = 12.1640052718
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 5.28888
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Minimum orthogonalization residual = 0.021586
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iter 1 energy = -56.1824991169 delta = 1.77208e-01
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iter 2 energy = -56.1840450621 delta = 4.52271e-03
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iter 3 energy = -56.1841270864 delta = 1.25230e-03
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iter 4 energy = -56.1841436741 delta = 3.73220e-04
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iter 5 energy = -56.1841449827 delta = 1.80112e-04
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iter 6 energy = -56.1841451612 delta = 8.24192e-05
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iter 7 energy = -56.1841451730 delta = 2.50478e-05
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iter 8 energy = -56.1841451732 delta = 3.68397e-06
184
HOMO is 4 A' = -0.417215
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LUMO is 5 A' = 0.225200
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total scf energy = -56.1841451732
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SCF::compute: gradient accuracy = 1.0890726e-04
192
1 N -0.0005476882 -0.0100379535 -0.0000000000
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2 H 0.0029211774 0.0034062425 -0.0065178452
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3 H 0.0029211774 0.0034062425 0.0065178452
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4 H -0.0052946667 0.0032254684 0.0000000000
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Max Gradient : 0.0100379535 0.0001000000 no
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Max Displacement : 0.0111957331 0.0001000000 no
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Gradient*Displace: 0.0003191104 0.0001000000 no
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taking step of size 0.035507
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CLHF: changing atomic coordinates:
204
Molecular formula: H3N
205
molecule<Molecule>: (
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{ n atoms geometry }={
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1 N [ -0.0040413784 0.2710048426 0.0000000000]
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2 H [ -0.4725021113 -0.0898244060 0.8078207332]
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3 H [ -0.4725021113 -0.0898244060 -0.8078207332]
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4 H [ 0.9290455999 -0.0913560447 0.0000000000]
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14.00307 1.00783 1.00783 1.00783
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SCF::compute: energy accuracy = 6.0381837e-07
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integral intermediate storage = 127607 bytes
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integral cache = 31868697 bytes
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nuclear repulsion energy = 12.0826388742
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Using symmetric orthogonalization.
226
Maximum orthogonalization residual = 5.26954
227
Minimum orthogonalization residual = 0.0218534
229
iter 1 energy = -56.1841583010 delta = 1.76897e-01
231
iter 2 energy = -56.1843159339 delta = 2.17863e-03
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iter 3 energy = -56.1843296931 delta = 6.13556e-04
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iter 4 energy = -56.1843329438 delta = 2.16405e-04
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iter 5 energy = -56.1843333714 delta = 1.20785e-04
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iter 6 energy = -56.1843334179 delta = 5.33726e-05
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iter 7 energy = -56.1843334189 delta = 7.36080e-06
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iter 8 energy = -56.1843334189 delta = 9.24524e-07
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HOMO is 4 A' = -0.418096
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LUMO is 5 A' = 0.223576
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total scf energy = -56.1843334189
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SCF::compute: gradient accuracy = 6.0381837e-05
253
1 N 0.0004799108 -0.0029409083 0.0000000000
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2 H 0.0000105735 0.0009169121 -0.0005966027
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3 H 0.0000105735 0.0009169121 0.0005966027
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4 H -0.0005010577 0.0011070841 -0.0000000000
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Max Gradient : 0.0029409083 0.0001000000 no
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Max Displacement : 0.0105009194 0.0001000000 no
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Gradient*Displace: 0.0000389189 0.0001000000 yes
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taking step of size 0.034375
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CLHF: changing atomic coordinates:
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Molecular formula: H3N
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 N [ -0.0046756122 0.2765616903 0.0000000000]
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2 H [ -0.4712243821 -0.0915935625 0.8073674078]
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3 H [ -0.4712243821 -0.0915935625 -0.8073674078]
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4 H [ 0.9271243754 -0.0933745792 0.0000000000]
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14.00307 1.00783 1.00783 1.00783
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SCF::compute: energy accuracy = 6.1186204e-08
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integral intermediate storage = 127607 bytes
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integral cache = 31868697 bytes
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nuclear repulsion energy = 12.0678470980
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 5.26839
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Minimum orthogonalization residual = 0.0218407
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iter 1 energy = -56.1842828155 delta = 1.77059e-01
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iter 2 energy = -56.1843494008 delta = 1.29254e-03
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iter 3 energy = -56.1843548116 delta = 4.51509e-04
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iter 4 energy = -56.1843555348 delta = 1.19524e-04
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iter 5 energy = -56.1843557050 delta = 7.69324e-05
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iter 6 energy = -56.1843557263 delta = 3.38438e-05
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iter 7 energy = -56.1843557270 delta = 6.83162e-06
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iter 8 energy = -56.1843557270 delta = 4.71904e-07
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iter 9 energy = -56.1843557270 delta = 6.82899e-08
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HOMO is 4 A' = -0.419501
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LUMO is 5 A' = 0.223006
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total scf energy = -56.1843557270
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SCF::compute: gradient accuracy = 6.1186204e-06
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1 N -0.0000359603 -0.0003044375 -0.0000000000
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2 H -0.0000688909 0.0001062767 0.0001367464
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3 H -0.0000688909 0.0001062767 -0.0001367464
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4 H 0.0001737421 0.0000918840 0.0000000000
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Max Gradient : 0.0003044375 0.0001000000 no
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Max Displacement : 0.0021519675 0.0001000000 no
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Gradient*Displace: 0.0000014030 0.0001000000 yes
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taking step of size 0.007446
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CLHF: changing atomic coordinates:
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Molecular formula: H3N
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 N [ -0.0046897658 0.2777004625 0.0000000000]
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2 H [ -0.4708884397 -0.0919715329 0.8069280634]
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3 H [ -0.4708884397 -0.0919715329 -0.8069280634]
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4 H [ 0.9264666443 -0.0937574108 0.0000000000]
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14.00307 1.00783 1.00783 1.00783
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SCF::compute: energy accuracy = 1.1409288e-08
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integral intermediate storage = 127607 bytes
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integral cache = 31868697 bytes
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nuclear repulsion energy = 12.0682882777
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 5.26913
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Minimum orthogonalization residual = 0.021823
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iter 1 energy = -56.1843533061 delta = 1.77245e-01
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iter 2 energy = -56.1843562026 delta = 2.43000e-04
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iter 3 energy = -56.1843564151 delta = 9.05673e-05
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iter 4 energy = -56.1843564327 delta = 2.16978e-05
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iter 5 energy = -56.1843564369 delta = 1.19824e-05
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iter 6 energy = -56.1843564376 delta = 5.77991e-06
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iter 7 energy = -56.1843564376 delta = 1.07464e-06
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iter 8 energy = -56.1843564376 delta = 7.45984e-08
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iter 9 energy = -56.1843564376 delta = 1.63029e-08
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HOMO is 4 A' = -0.419824
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LUMO is 5 A' = 0.222943
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total scf energy = -56.1843564376
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SCF::compute: gradient accuracy = 1.1409288e-06
379
1 N 0.0000078483 0.0000165065 -0.0000000000
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2 H 0.0000034413 -0.0000065473 0.0000521215
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3 H 0.0000034413 -0.0000065473 -0.0000521215
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4 H -0.0000147310 -0.0000034120 0.0000000000
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Max Gradient : 0.0000521215 0.0001000000 yes
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Max Displacement : 0.0001744663 0.0001000000 no
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Gradient*Displace: 0.0000000191 0.0001000000 yes
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taking step of size 0.000282
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CLHF: changing atomic coordinates:
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Molecular formula: H3N
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 N [ -0.0046755114 0.2777125003 0.0000000000]
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2 H [ -0.4709175653 -0.0919774011 0.8068357398]
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3 H [ -0.4709175653 -0.0919774011 -0.8068357398]
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4 H [ 0.9265106411 -0.0937577122 0.0000000000]
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14.00307 1.00783 1.00783 1.00783
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SCF::compute: energy accuracy = 3.2560309e-09
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integral intermediate storage = 127607 bytes
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integral cache = 31868697 bytes
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nuclear repulsion energy = 12.0685505000
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Using symmetric orthogonalization.
413
Maximum orthogonalization residual = 5.26921
414
Minimum orthogonalization residual = 0.0218217
416
iter 1 energy = -56.1843564390 delta = 1.77285e-01
418
iter 2 energy = -56.1843564471 delta = 8.80828e-06
420
iter 3 energy = -56.1843564474 delta = 2.12371e-06
422
iter 4 energy = -56.1843564474 delta = 5.77902e-07
424
iter 5 energy = -56.1843564474 delta = 2.55267e-07
426
iter 6 energy = -56.1843564474 delta = 1.24320e-07
428
iter 7 energy = -56.1843564474 delta = 2.83708e-08
430
iter 8 energy = -56.1843564474 delta = 6.32329e-09
432
HOMO is 4 A' = -0.419830
433
LUMO is 5 A' = 0.222946
435
total scf energy = -56.1843564474
437
SCF::compute: gradient accuracy = 3.2560309e-07
440
1 N -0.0000383449 0.0000028704 0.0000000000
441
2 H 0.0000102155 0.0000041273 -0.0000000621
442
3 H 0.0000102155 0.0000041273 0.0000000621
443
4 H 0.0000179139 -0.0000111251 0.0000000000
445
Max Gradient : 0.0000383449 0.0001000000 yes
446
Max Displacement : 0.0000489613 0.0001000000 yes
447
Gradient*Displace: 0.0000000026 0.0001000000 yes
449
All convergence criteria have been met.
450
The optimization has converged.
452
Value of the MolecularEnergy: -56.1843564474
455
value_accuracy = 2.521581e-09 (3.256031e-09) (computed)
456
gradient_accuracy = 2.521581e-07 (3.256031e-07) (computed)
457
hessian_accuracy = 0.000000e+00 (1.000000e-04)
459
Molecular Coordinates:
460
IntMolecularCoor Parameters:
466
symmetry_tolerance = 1.000000e-05
467
simple_tolerance = 1.000000e-03
468
coordinate_tolerance = 1.000000e-07
469
have_fixed_values = 0
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max_update_steps = 100
471
max_update_disp = 0.500000
472
have_fixed_values = 0
474
Molecular formula: H3N
475
molecule<Molecule>: (
478
{ n atoms geometry }={
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1 N [ -0.0046755114 0.2777125003 0.0000000000]
480
2 H [ -0.4709175653 -0.0919774011 0.8068357398]
481
3 H [ -0.4709175653 -0.0919774011 -0.8068357398]
482
4 H [ 0.9265106411 -0.0937577122 0.0000000000]
486
14.00307 1.00783 1.00783 1.00783
489
STRE s1 1.00251 1 2 N-H
490
STRE s2 1.00251 1 3 N-H
491
STRE s3 1.00255 1 4 N-H
493
BEND b1 107.18415 2 1 3 H-N-H
494
BEND b2 107.17750 2 1 4 H-N-H
495
BEND b3 107.17750 3 1 4 H-N-H
497
OUT o1 60.15593 2 1 3 4 H-N-H-H
498
OUT o2 -60.15593 3 1 2 4 H-N-H-H
499
OUT o3 60.15952 4 1 2 3 H-N-H-H
501
SymmMolecularCoor Parameters:
502
change_coordinates = no
503
transform_hessian = yes
504
max_kappa2 = 10.000000
511
Natural Population Analysis:
512
n atom charge ne(S) ne(P) ne(D)
513
1 N -1.111399 3.503035 4.597980 0.010385
514
2 H 0.370467 0.629533
515
3 H 0.370467 0.629533
516
4 H 0.370465 0.629535
520
density_reset_frequency = 10
521
level_shift = 0.000000
528
The following keywords in "opt_nh3scf631gscsopt.in" were ignored:
529
mpqc:mole:guess_wavefunction:multiplicity
530
mpqc:mole:multiplicity
536
compute gradient: 0.33 0.33
538
one electron gradient: 0.04 0.05
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overlap gradient: 0.03 0.02
540
two electron gradient: 0.26 0.27
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contribution: 0.18 0.18
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start thread: 0.18 0.18
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stop thread: 0.00 0.00
552
start thread: 0.21 0.18
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stop thread: 0.00 0.00
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local data: 0.02 0.01
567
start thread: 0.00 0.00
568
stop thread: 0.00 0.00
570
local data: 0.00 0.00
575
End Time: Sun Jan 9 18:53:21 2005