/usr/share/viewmol/examples/dmol/quartz.outmol is in viewmol 2.4.1-24+b1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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===============================================================
Materials Studio DMol^3 version 2.2
compiled on Oct 14 2002 19:19:06
===============================================================
===============================================================
Density Functional Theory Electronic Structure Program
Copyright (c) 2002, Accelrys Inc. All rights reserved.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508 (1990).
B. Delley, J. Chem. Phys. 113, 7756 (2000).
DMol^3 is available as part of Materials Studio.
===============================================================
DATE: May 29 17:20:16 2003
Basis set is read from file:
/usr/local/MaterialsStudio/Data/Resources/Quantum/DMol3/BASFILE_v3.5
Message: License checkout of MS_dmol successful
Message: Number of licenses checked out 1
Message: License checkout of MS_dsolid successful
Message: Number of licenses checked out 1
Geometry is read from file: quartz.car
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$cell vectors
9.27855460392251 0.00000000000000 0.00000000000000
-4.63927730196126 8.03546399739796 0.00000000000000
0.00000000000000 0.00000000000000 10.20829979030334
$coordinates
Si 2.23047331537868 3.86329314206779 0.00000000000000
O -0.52994501847905 3.33141190278194 1.18926121670813
Si 4.81760047662215 0.00000000000000 6.80553328172277
O 2.01915855607768 5.91080567033221 7.99479438693707
Si -2.40880023736621 4.17216435357371 3.40276664086139
O -1.48921353759863 6.82869719140174 4.59202797095308
O 3.15005979026887 1.20676007747264 9.01903814084796
O 4.10932853426584 4.70404536798218 2.21350531076970
O 6.65843188394519 2.12465182530929 5.61627172675370
$end
______________________________________________________________________>8
N_atoms = 9 N_atom_types = 2
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: Alpha quartz <--
<--
Calculate optimize <--
Functional gga(p91) <--
<--
Pseudopotential none <--
Basis_Version default <--
Basis dnp <--
<--
Spin_Polarization restricted <--
Occupation Fermi <--
<--
Integration_Grid medium <--
Aux_Density octupole <--
<--
SCF_Density_Convergence 0.00000100 <--
SCF_Charge_Mixing 0.20000000 10.00000000 <--
SCF_DIIS 6 <--
SCF_Iterations 50 <--
SCF_Number_Bad_Steps 13 <--
SCF_Direct on <--
SCF_Restart off <--
kpoints off <--
<--
# Properties Keywords <--
Mulliken_Analysis charge <--
Hirshfeld_Analysis charge <--
Plot homo lumo <--
Grid box 3 -25 -25 -25 <--
<--
Print SCF Brief <--
Print Eigval_Last_It <--
Max_Memory 128 <--
______________________________________________________________________>8
Density functional:
Perdew 1991 exchange
gradient corrected exchange potential used in SCF
Perdew 1991 correlation
gradient corrected correlation potential used in SCF
Calculation is Spin_restricted
Symmetry was changed to P1, for periodic system
------------------------------------------------------------
Unit Cell Lattice Vectors (au)
------------------------------------------------------------
x y z
a 9.278554604 0.000000000 0.000000000
b -4.639277302 8.035463997 0.000000000
c 0.000000000 0.000000000 10.208299790
Note: One or more atoms were translated into the central cell
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
Searching for a Minimum
Optimization Cycle: 0
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 Si 1.180316 2.044367 0.000000
2 O -0.280435 1.762907 0.629330
3 Si 2.549365 0.000000 3.601333
4 O 1.068493 3.127864 4.230663
5 Si 3.635318 2.207814 1.800667
6 O -0.788058 3.613591 2.429997
7 O 1.666940 0.638590 4.772670
8 O 2.174563 2.489274 1.171337
9 O 3.523491 1.124317 2.972003
----------------------------------------------------------------------
Message: Generating delocalized internals
MDF file does not exist.
Total number of primitive bonds: 12
Total number of primitive angles: 24
Total number of primitive dihedrals: 36
Total number of primitive internals: 72
Message: Generation of delocalized internals is successful
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Oxygen nbas= 1 z= 8. 7 radial functions, e_ref= -0.0560029Ha
n=1 L=0 occ= 2.00 e= -18.913267Ha -514.6564eV
n=2 L=0 occ= 2.00 e= -0.880420Ha -23.9575eV
n=2 L=1 occ= 4.00 e= -0.334992Ha -9.1156eV
n=2 L=0 occ= 0.00 e= -2.144815Ha -58.3634eV
n=2 L=1 occ= 0.00 e= -1.593916Ha -43.3727eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388886Ha -37.7935eV eliminated
Silicon nbas= 2 z= 14. 8 radial functions, e_ref= -0.0303511Ha
n=1 L=0 occ= 2.00 e= -65.481581Ha -1781.8452eV
n=2 L=0 occ= 2.00 e= -5.099472Ha -138.7638eV
n=2 L=1 occ= 6.00 e= -3.513763Ha -95.6144eV
n=3 L=0 occ= 2.00 e= -0.393548Ha -10.7090eV
n=3 L=1 occ= 2.00 e= -0.147636Ha -4.0174eV
n=3 L=0 occ= 0.00 e= -1.049168Ha -28.5493eV
n=3 L=1 occ= 0.00 e= -0.756669Ha -20.5900eV
n=3 L=2 occ= 0.00 e= -2.000000Ha -54.4228eV
Symmetry orbitals
n norb representation
1 138 a
total number of valence orbitals: 138
molecule charge= 0.0 active electron number= 90.0
including core= 90.0 (without charge= 90.0)
Integration points and checksum: 30531 89.999893 194
extra disk use on option Direct_scf off= 166.9Mbytes
d_diis workspace defines Max_memory requirements
----------------------------------------------------------------------
Memory Stack Information
----------------------------------------------------------------------
Number of elements Mbytes
integer arrays 111791 0.4
real arrays 2849027 21.7
total 2960818 22.2
----------------------------------------------------------------------
+++ Entering Optimization Section +++
Message: Entering optimization section
~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
----------------------------------------------------------------------
----------------------------------------------------------------------
Message: Start SCF iterations
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.9087300 -2.4934145 0.26E+00 0.644 1
Ef -1320.6159430 -2.2006275 0.13E+00 1.005 2
Ef -1320.5411042 -2.1257886 0.57E-01 1.369 3
Ef -1320.5567243 -2.1414088 0.37E-01 1.736 4
Ef -1320.5504342 -2.1351187 0.31E-02 2.104 5
Ef -1320.5504114 -2.1350959 0.18E-02 2.469 6
Ef -1320.5503429 -2.1350274 0.25E-03 2.834 7
Ef -1320.5503223 -2.1350067 0.34E-04 3.199 8
Ef -1320.5503234 -2.1350079 0.16E-04 3.566 9
Ef -1320.5503233 -2.1350078 0.12E-04 3.931 10
Ef -1320.5503229 -2.1350074 0.77E-05 4.296 11
Ef -1320.5503226 -2.1350071 0.46E-05 4.661 12
Ef -1320.5503225 -2.1350070 0.74E-06 5.021 13
Message: SCF converged
Energy of Highest Occupied Molecular Orbital -0.31067Ha -8.454eV
HOMO is orbital number 45
LUMO is orbital number 46
state eigenvalue occupation
(au) (ev)
1 + 1 a -65.527503 -1783.095 2.000
2 + 2 a -65.527502 -1783.095 2.000
3 + 3 a -65.527407 -1783.092 2.000
4 + 4 a -18.791195 -511.335 2.000
5 + 5 a -18.791195 -511.335 2.000
6 + 6 a -18.791163 -511.334 2.000
7 + 7 a -18.791163 -511.334 2.000
8 + 8 a -18.791145 -511.333 2.000
9 + 9 a -18.791144 -511.333 2.000
10 + 10 a -5.145641 -140.020 2.000
11 + 11 a -5.145639 -140.020 2.000
12 + 12 a -5.145610 -140.019 2.000
13 + 13 a -3.560337 -96.882 2.000
14 + 14 a -3.560334 -96.882 2.000
15 + 15 a -3.560309 -96.881 2.000
16 + 16 a -3.560081 -96.875 2.000
17 + 17 a -3.560074 -96.875 2.000
18 + 18 a -3.560050 -96.874 2.000
19 + 19 a -3.559226 -96.852 2.000
20 + 20 a -3.559213 -96.851 2.000
21 + 21 a -3.559166 -96.850 2.000
22 + 22 a -1.015691 -27.638 2.000
23 + 23 a -0.958975 -26.095 2.000
24 + 24 a -0.958967 -26.095 2.000
25 + 25 a -0.935987 -25.470 2.000
26 + 26 a -0.933414 -25.399 2.000
27 + 27 a -0.933411 -25.399 2.000
28 + 28 a -0.606235 -16.497 2.000
29 + 29 a -0.606223 -16.496 2.000
30 + 30 a -0.503838 -13.710 2.000
31 + 31 a -0.501196 -13.638 2.000
32 + 32 a -0.496403 -13.508 2.000
33 + 33 a -0.496381 -13.507 2.000
34 + 34 a -0.410146 -11.161 2.000
35 + 35 a -0.410141 -11.161 2.000
36 + 36 a -0.399937 -10.883 2.000
37 + 37 a -0.387180 -10.536 2.000
38 + 38 a -0.356845 -9.710 2.000
39 + 39 a -0.354760 -9.654 2.000
40 + 40 a -0.354755 -9.653 2.000
41 + 41 a -0.335532 -9.130 2.000
42 + 42 a -0.335528 -9.130 2.000
43 + 43 a -0.325286 -8.851 2.000
44 + 44 a -0.310667 -8.454 2.000
45 + 45 a -0.310667 -8.454 2.000
46 + 46 a -0.069925 -1.903 0.000
47 + 47 a 0.055732 1.517 0.000
48 + 48 a 0.055748 1.517 0.000
49 + 49 a 0.077662 2.113 0.000
50 + 50 a 0.077696 2.114 0.000
51 + 51 a 0.120237 3.272 0.000
52 + 52 a 0.134141 3.650 0.000
53 + 53 a 0.171898 4.678 0.000
54 + 54 a 0.183949 5.006 0.000
55 + 55 a 0.184119 5.010 0.000
56 + 56 a 0.214607 5.840 0.000
Orbital occupation is:
45 a ( 2)
Total number electrons: 90.0
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
-----------------------------------------------------------------------------
df Si 2.230473 3.863293 0.000000 0.010863 0.018561 0.000281
df O -0.529945 3.331412 1.189261 -0.004020 0.019515 0.014581
df Si -4.460954 0.000000 -3.402767 -0.021471 0.000002 -0.000001
df O -2.620119 -2.124658 -2.213505 -0.015073 -0.012975 0.014307
df Si 2.230477 -3.863300 3.402767 0.010865 -0.018562 -0.000280
df O 3.150064 -1.206767 4.592028 0.018968 -0.006375 0.014596
df O 3.150060 1.206760 -1.189262 0.018968 0.006375 -0.014596
df O -0.529949 -3.331419 2.213505 -0.004023 -0.019514 -0.014582
df O -2.620123 2.124652 -4.592028 -0.015075 0.012973 -0.014307
-----------------------------------------------------------------------------
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5503225 -2.1350070 0.74E-06 6.120 14
binding energy -2.135007Ha -58.09652eV -1339.764kcal/mol -5605.572kJ/mol
-----------------------------------------------------------------------------
~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
Searching for a Minimum
Optimization Cycle: 1
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 Si 1.180316 2.044367 0.000000
2 O -0.280435 1.762907 0.629330
3 Si 2.549365 0.000000 3.601333
4 O 1.068493 3.127864 4.230663
5 Si 3.635318 2.207814 1.800667
6 O -0.788058 3.613591 2.429997
7 O 1.666940 0.638590 4.772670
8 O 2.174563 2.489274 1.171337
9 O 3.523491 1.124317 2.972003
----------------------------------------------------------------------
Startup Hessian in Internal Coordinates
The size of active space is : 24
There are : 24 degrees of freedom
There are : 36 primitive internals
opt== Cycle Total Energy Energy change Max Gradient Max Displacement
opt== tolerance:....... 0.0000100 0.001000 0.001000
opt== 1 -1320.5503225 0.0000000 0.021471 0.114116
~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
----------------------------------------------------------------------
----------------------------------------------------------------------
Note: One or more atoms were translated into the central cell
Integration points and checksum: 30531 89.999744 194
Message: Start SCF iterations
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5615836 -2.1462681 0.99E-02 7.172 1
Ef -1320.5611323 -2.1458168 0.56E-02 7.533 2
Ef -1320.5608304 -2.1455149 0.23E-02 7.895 3
Ef -1320.5608731 -2.1455576 0.34E-03 8.258 4
Ef -1320.5608849 -2.1455694 0.64E-04 8.623 5
Ef -1320.5608853 -2.1455698 0.44E-04 8.987 6
Ef -1320.5608874 -2.1455719 0.11E-04 9.352 7
Ef -1320.5608877 -2.1455722 0.61E-05 9.717 8
Ef -1320.5608879 -2.1455724 0.30E-05 10.083 9
Ef -1320.5608880 -2.1455725 0.95E-06 10.445 10
Message: SCF converged
Energy of Highest Occupied Molecular Orbital -0.31039Ha -8.446eV
HOMO is orbital number 45
LUMO is orbital number 46
state eigenvalue occupation
(au) (ev)
1 + 1 a -65.536034 -1783.327 2.000
2 + 2 a -65.536027 -1783.327 2.000
3 + 3 a -65.536026 -1783.327 2.000
4 + 4 a -18.796119 -511.469 2.000
5 + 5 a -18.796119 -511.469 2.000
6 + 6 a -18.796051 -511.467 2.000
7 + 7 a -18.796051 -511.467 2.000
8 + 8 a -18.795966 -511.464 2.000
9 + 9 a -18.795966 -511.464 2.000
10 + 10 a -5.151988 -140.193 2.000
11 + 11 a -5.151920 -140.191 2.000
12 + 12 a -5.151919 -140.191 2.000
13 + 13 a -3.566652 -97.054 2.000
14 + 14 a -3.566586 -97.052 2.000
15 + 15 a -3.566581 -97.052 2.000
16 + 16 a -3.566472 -97.049 2.000
17 + 17 a -3.566416 -97.047 2.000
18 + 18 a -3.566407 -97.047 2.000
19 + 19 a -3.565904 -97.033 2.000
20 + 20 a -3.565843 -97.032 2.000
21 + 21 a -3.565833 -97.031 2.000
22 + 22 a -1.011322 -27.519 2.000
23 + 23 a -0.955876 -26.011 2.000
24 + 24 a -0.955806 -26.009 2.000
25 + 25 a -0.932469 -25.374 2.000
26 + 26 a -0.932393 -25.372 2.000
27 + 27 a -0.931691 -25.353 2.000
28 + 28 a -0.601189 -16.359 2.000
29 + 29 a -0.601139 -16.358 2.000
30 + 30 a -0.501214 -13.639 2.000
31 + 31 a -0.500334 -13.615 2.000
32 + 32 a -0.491420 -13.372 2.000
33 + 33 a -0.491401 -13.372 2.000
34 + 34 a -0.407408 -11.086 2.000
35 + 35 a -0.407363 -11.085 2.000
36 + 36 a -0.398686 -10.849 2.000
37 + 37 a -0.387550 -10.546 2.000
38 + 38 a -0.352204 -9.584 2.000
39 + 39 a -0.352124 -9.582 2.000
40 + 40 a -0.352117 -9.582 2.000
41 + 41 a -0.339136 -9.228 2.000
42 + 42 a -0.339045 -9.226 2.000
43 + 43 a -0.330619 -8.997 2.000
44 + 44 a -0.310446 -8.448 2.000
45 + 45 a -0.310393 -8.446 2.000
46 + 46 a -0.077513 -2.109 0.000
47 + 47 a 0.056216 1.530 0.000
48 + 48 a 0.056241 1.530 0.000
49 + 49 a 0.069252 1.884 0.000
50 + 50 a 0.069339 1.887 0.000
51 + 51 a 0.117472 3.197 0.000
52 + 52 a 0.120378 3.276 0.000
53 + 53 a 0.164673 4.481 0.000
54 + 54 a 0.164949 4.488 0.000
55 + 55 a 0.172574 4.696 0.000
56 + 56 a 0.194427 5.291 0.000
Orbital occupation is:
45 a ( 2)
Total number electrons: 90.0
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
-----------------------------------------------------------------------------
df Si 2.178416 3.773137 -0.000313 0.005667 0.009927 0.000074
df O -0.627046 3.272323 1.146585 -0.005021 0.009901 0.009507
df Si -4.356735 -0.000002 -3.402766 -0.011009 0.000001 0.000000
df O -2.519145 -2.178398 -2.255317 -0.006078 -0.009193 0.009478
df Si 2.178416 -3.773142 3.403079 0.005667 -0.009927 -0.000074
df O 3.146137 -1.092652 4.549984 0.010936 -0.000502 0.009626
df O 3.146137 1.092644 -1.147216 0.010937 0.000501 -0.009627
df O -0.627047 -3.272327 2.256182 -0.005021 -0.009901 -0.009507
df O -2.519148 2.178391 -4.550218 -0.006078 0.009192 -0.009478
-----------------------------------------------------------------------------
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5608880 -2.1455725 0.95E-06 11.544 11
binding energy -2.145572Ha -58.38402eV -1346.394kcal/mol -5633.312kJ/mol
-----------------------------------------------------------------------------
~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
Searching for a Minimum
Optimization Cycle: 2
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 Si 1.152768 1.996658 -0.000165
2 O -0.331818 1.731639 0.606747
3 Si 2.604515 -0.000001 3.601333
4 O 1.121926 3.099426 4.208538
5 Si 3.607768 2.255524 1.800832
6 O -0.790136 3.673978 2.407748
7 O 1.664864 0.578203 4.794919
8 O 2.123181 2.520544 1.193920
9 O 3.576924 1.152755 2.994128
----------------------------------------------------------------------
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 2 -1320.5608880 -0.0105655 0.011009 0.068552
~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
----------------------------------------------------------------------
----------------------------------------------------------------------
Note: One or more atoms were translated into the central cell
Integration points and checksum: 30531 89.999734 194
Message: Start SCF iterations
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5639931 -2.1486776 0.83E-02 12.597 1
Ef -1320.5636503 -2.1483348 0.47E-02 12.958 2
Ef -1320.5634283 -2.1481128 0.20E-02 13.322 3
Ef -1320.5634624 -2.1481469 0.26E-03 13.685 4
Ef -1320.5634715 -2.1481560 0.60E-04 14.051 5
Ef -1320.5634720 -2.1481565 0.39E-04 14.416 6
Ef -1320.5634735 -2.1481580 0.13E-04 14.781 7
Ef -1320.5634740 -2.1481584 0.59E-05 15.146 8
Ef -1320.5634741 -2.1481586 0.28E-05 15.511 9
Ef -1320.5634742 -2.1481587 0.13E-05 15.876 10
Ef -1320.5634742 -2.1481587 0.80E-06 16.237 11
Message: SCF converged
Energy of Highest Occupied Molecular Orbital -0.31100Ha -8.463eV
HOMO is orbital number 45
LUMO is orbital number 46
state eigenvalue occupation
(au) (ev)
1 + 1 a -65.541831 -1783.485 2.000
2 + 2 a -65.541637 -1783.479 2.000
3 + 3 a -65.541637 -1783.479 2.000
4 + 4 a -18.799909 -511.572 2.000
5 + 5 a -18.799909 -511.572 2.000
6 + 6 a -18.799798 -511.569 2.000
7 + 7 a -18.799798 -511.569 2.000
8 + 8 a -18.799677 -511.565 2.000
9 + 9 a -18.799677 -511.565 2.000
10 + 10 a -5.156273 -140.309 2.000
11 + 11 a -5.156090 -140.304 2.000
12 + 12 a -5.156088 -140.304 2.000
13 + 13 a -3.570986 -97.172 2.000
14 + 14 a -3.570798 -97.166 2.000
15 + 15 a -3.570797 -97.166 2.000
16 + 16 a -3.570733 -97.165 2.000
17 + 17 a -3.570554 -97.160 2.000
18 + 18 a -3.570545 -97.160 2.000
19 + 19 a -3.570407 -97.156 2.000
20 + 20 a -3.570231 -97.151 2.000
21 + 21 a -3.570223 -97.151 2.000
22 + 22 a -1.007783 -27.423 2.000
23 + 23 a -0.953054 -25.934 2.000
24 + 24 a -0.952902 -25.930 2.000
25 + 25 a -0.931716 -25.353 2.000
26 + 26 a -0.931641 -25.351 2.000
27 + 27 a -0.928175 -25.257 2.000
28 + 28 a -0.596230 -16.224 2.000
29 + 29 a -0.596189 -16.223 2.000
30 + 30 a -0.501722 -13.653 2.000
31 + 31 a -0.495634 -13.487 2.000
32 + 32 a -0.487095 -13.255 2.000
33 + 33 a -0.486925 -13.250 2.000
34 + 34 a -0.405213 -11.026 2.000
35 + 35 a -0.405005 -11.021 2.000
36 + 36 a -0.399337 -10.867 2.000
37 + 37 a -0.385758 -10.497 2.000
38 + 38 a -0.349412 -9.508 2.000
39 + 39 a -0.349381 -9.507 2.000
40 + 40 a -0.349332 -9.506 2.000
41 + 41 a -0.341619 -9.296 2.000
42 + 42 a -0.341556 -9.294 2.000
43 + 43 a -0.334371 -9.099 2.000
44 + 44 a -0.311007 -8.463 2.000
45 + 45 a -0.310998 -8.463 2.000
46 + 46 a -0.085493 -2.326 0.000
47 + 47 a 0.049872 1.357 0.000
48 + 48 a 0.049903 1.358 0.000
49 + 49 a 0.066226 1.802 0.000
50 + 50 a 0.066310 1.804 0.000
51 + 51 a 0.104666 2.848 0.000
52 + 52 a 0.125350 3.411 0.000
53 + 53 a 0.150588 4.098 0.000
54 + 54 a 0.150731 4.102 0.000
55 + 55 a 0.173710 4.727 0.000
56 + 56 a 0.176288 4.797 0.000
Orbital occupation is:
45 a ( 2)
Total number electrons: 90.0
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
-----------------------------------------------------------------------------
df Si 2.161057 3.742736 -0.000346 0.001041 0.001989 -0.000169
df O -0.661911 3.208390 1.110468 -0.000764 -0.000326 -0.000206
df Si -4.323841 -0.000003 -3.402767 -0.002155 0.000000 0.000000
df O -2.450595 -2.181347 -2.295792 0.000669 -0.000577 -0.000079
df Si 2.161056 -3.742741 3.403112 0.001041 -0.001989 0.000169
df O 3.113362 -1.030331 4.508416 0.000132 0.000786 -0.000265
df O 3.113364 1.030325 -1.105649 0.000132 -0.000786 0.000265
df O -0.661911 -3.208395 2.292299 -0.000764 0.000326 0.000206
df O -2.450596 2.181340 -4.509742 0.000669 0.000577 0.000079
-----------------------------------------------------------------------------
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5634742 -2.1481587 0.80E-06 17.337 12
binding energy -2.148159Ha -58.45440eV -1348.017kcal/mol -5640.103kJ/mol
-----------------------------------------------------------------------------
~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
Searching for a Minimum
Optimization Cycle: 3
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 Si 1.143582 1.980571 -0.000183
2 O -0.350268 1.697807 0.587634
3 Si 2.621922 -0.000002 3.601333
4 O 1.158201 3.097866 4.187119
5 Si 3.598582 2.271611 1.800850
6 O -0.807479 3.706957 2.385751
7 O 1.647521 0.545225 4.816916
8 O 2.104732 2.554375 1.213032
9 O 3.613201 1.154316 3.015547
----------------------------------------------------------------------
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 3 -1320.5634742 -0.0025862 0.002155 0.007896
~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
----------------------------------------------------------------------
----------------------------------------------------------------------
Note: One or more atoms were translated into the central cell
Integration points and checksum: 30531 89.999725 194
Message: Start SCF iterations
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5635123 -2.1481968 0.35E-03 18.391 1
Ef -1320.5635130 -2.1481975 0.25E-03 18.752 2
Ef -1320.5635132 -2.1481977 0.11E-03 19.115 3
Ef -1320.5635121 -2.1481966 0.31E-04 19.479 4
Ef -1320.5635123 -2.1481968 0.72E-05 19.844 5
Ef -1320.5635124 -2.1481968 0.30E-05 20.209 6
Ef -1320.5635123 -2.1481968 0.23E-05 20.574 7
Ef -1320.5635123 -2.1481967 0.53E-06 20.936 8
Message: SCF converged
Energy of Highest Occupied Molecular Orbital -0.31093Ha -8.461eV
HOMO is orbital number 45
LUMO is orbital number 46
state eigenvalue occupation
(au) (ev)
1 + 1 a -65.541773 -1783.483 2.000
2 + 2 a -65.541620 -1783.479 2.000
3 + 3 a -65.541620 -1783.479 2.000
4 + 4 a -18.799859 -511.570 2.000
5 + 5 a -18.799859 -511.570 2.000
6 + 6 a -18.799743 -511.567 2.000
7 + 7 a -18.799743 -511.567 2.000
8 + 8 a -18.799645 -511.565 2.000
9 + 9 a -18.799645 -511.565 2.000
10 + 10 a -5.156232 -140.308 2.000
11 + 11 a -5.156086 -140.304 2.000
12 + 12 a -5.156084 -140.304 2.000
13 + 13 a -3.570917 -97.170 2.000
14 + 14 a -3.570768 -97.166 2.000
15 + 15 a -3.570766 -97.166 2.000
16 + 16 a -3.570700 -97.164 2.000
17 + 17 a -3.570558 -97.160 2.000
18 + 18 a -3.570549 -97.160 2.000
19 + 19 a -3.570385 -97.155 2.000
20 + 20 a -3.570244 -97.151 2.000
21 + 21 a -3.570236 -97.151 2.000
22 + 22 a -1.007858 -27.425 2.000
23 + 23 a -0.953116 -25.936 2.000
24 + 24 a -0.953003 -25.933 2.000
25 + 25 a -0.931762 -25.355 2.000
26 + 26 a -0.931709 -25.353 2.000
27 + 27 a -0.928202 -25.258 2.000
28 + 28 a -0.596416 -16.229 2.000
29 + 29 a -0.596410 -16.229 2.000
30 + 30 a -0.501926 -13.658 2.000
31 + 31 a -0.495779 -13.491 2.000
32 + 32 a -0.487178 -13.257 2.000
33 + 33 a -0.487009 -13.252 2.000
34 + 34 a -0.405149 -11.025 2.000
35 + 35 a -0.404964 -11.020 2.000
36 + 36 a -0.399287 -10.865 2.000
37 + 37 a -0.386181 -10.509 2.000
38 + 38 a -0.349550 -9.512 2.000
39 + 39 a -0.349536 -9.511 2.000
40 + 40 a -0.349192 -9.502 2.000
41 + 41 a -0.341721 -9.299 2.000
42 + 42 a -0.341680 -9.298 2.000
43 + 43 a -0.334163 -9.093 2.000
44 + 44 a -0.310960 -8.462 2.000
45 + 45 a -0.310935 -8.461 2.000
46 + 46 a -0.085292 -2.321 0.000
47 + 47 a 0.050515 1.375 0.000
48 + 48 a 0.050518 1.375 0.000
49 + 49 a 0.065941 1.794 0.000
50 + 50 a 0.066097 1.799 0.000
51 + 51 a 0.105036 2.858 0.000
52 + 52 a 0.124723 3.394 0.000
53 + 53 a 0.151053 4.110 0.000
54 + 54 a 0.151144 4.113 0.000
55 + 55 a 0.173367 4.718 0.000
56 + 56 a 0.176631 4.806 0.000
Orbital occupation is:
45 a ( 2)
Total number electrons: 90.0
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
-----------------------------------------------------------------------------
df Si 2.157382 3.735428 -0.000292 0.000640 0.001194 -0.000080
df O -0.663549 3.208562 1.115176 -0.000873 -0.000067 0.000322
df Si -4.315945 -0.000003 -3.402767 -0.001380 0.000000 0.000000
df O -2.450270 -2.184118 -2.292276 0.000525 -0.000807 0.000416
df Si 2.157382 -3.735433 3.403058 0.000640 -0.001194 0.000080
df O 3.114402 -1.028096 4.512759 0.000398 0.000814 0.000355
df O 3.114402 1.028090 -1.109991 0.000398 -0.000814 -0.000355
df O -0.663549 -3.208567 2.287591 -0.000873 0.000067 -0.000322
df O -2.450270 2.184112 -4.513258 0.000525 0.000807 -0.000416
-----------------------------------------------------------------------------
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5635122 -2.1481967 0.53E-06 22.041 9
binding energy -2.148197Ha -58.45543eV -1348.041kcal/mol -5640.202kJ/mol
-----------------------------------------------------------------------------
~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
Searching for a Minimum
Optimization Cycle: 4
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 Si 1.141638 1.976703 -0.000154
2 O -0.351135 1.697898 0.590126
3 Si 2.626100 -0.000002 3.601333
4 O 1.158373 3.096399 4.188980
5 Si 3.596637 2.275478 1.800821
6 O -0.806930 3.708140 2.388049
7 O 1.648071 0.544042 4.814618
8 O 2.103865 2.554284 1.210541
9 O 3.613373 1.155782 3.013687
----------------------------------------------------------------------
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 4 -1320.5635122 -0.0000380 0.001380 0.003276
~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
----------------------------------------------------------------------
----------------------------------------------------------------------
Note: One or more atoms were translated into the central cell
Integration points and checksum: 30531 89.999723 194
Message: Start SCF iterations
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5635258 -2.1482102 0.33E-03 23.110 1
Ef -1320.5635278 -2.1482123 0.21E-03 23.470 2
Ef -1320.5635303 -2.1482148 0.80E-04 23.830 3
Ef -1320.5635300 -2.1482145 0.22E-04 24.192 4
Ef -1320.5635301 -2.1482146 0.50E-05 24.556 5
Ef -1320.5635301 -2.1482146 0.22E-05 24.921 6
Ef -1320.5635300 -2.1482145 0.16E-05 25.287 7
Ef -1320.5635300 -2.1482144 0.30E-06 25.647 8
Message: SCF converged
Energy of Highest Occupied Molecular Orbital -0.31103Ha -8.464eV
HOMO is orbital number 45
LUMO is orbital number 46
state eigenvalue occupation
(au) (ev)
1 + 1 a -65.541581 -1783.478 2.000
2 + 2 a -65.541466 -1783.475 2.000
3 + 3 a -65.541466 -1783.475 2.000
4 + 4 a -18.799804 -511.569 2.000
5 + 5 a -18.799803 -511.569 2.000
6 + 6 a -18.799689 -511.566 2.000
7 + 7 a -18.799689 -511.566 2.000
8 + 8 a -18.799609 -511.564 2.000
9 + 9 a -18.799608 -511.564 2.000
10 + 10 a -5.156092 -140.304 2.000
11 + 11 a -5.155979 -140.301 2.000
12 + 12 a -5.155977 -140.301 2.000
13 + 13 a -3.570761 -97.165 2.000
14 + 14 a -3.570646 -97.162 2.000
15 + 15 a -3.570644 -97.162 2.000
16 + 16 a -3.570561 -97.160 2.000
17 + 17 a -3.570451 -97.157 2.000
18 + 18 a -3.570443 -97.157 2.000
19 + 19 a -3.570251 -97.152 2.000
20 + 20 a -3.570143 -97.149 2.000
21 + 21 a -3.570134 -97.148 2.000
22 + 22 a -1.007991 -27.429 2.000
23 + 23 a -0.953216 -25.938 2.000
24 + 24 a -0.953132 -25.936 2.000
25 + 25 a -0.931860 -25.357 2.000
26 + 26 a -0.931832 -25.356 2.000
27 + 27 a -0.928291 -25.260 2.000
28 + 28 a -0.596596 -16.234 2.000
29 + 29 a -0.596555 -16.233 2.000
30 + 30 a -0.502200 -13.666 2.000
31 + 31 a -0.495774 -13.491 2.000
32 + 32 a -0.487294 -13.260 2.000
33 + 33 a -0.487118 -13.255 2.000
34 + 34 a -0.405139 -11.024 2.000
35 + 35 a -0.404965 -11.020 2.000
36 + 36 a -0.399441 -10.869 2.000
37 + 37 a -0.386362 -10.513 2.000
38 + 38 a -0.349692 -9.516 2.000
39 + 39 a -0.349685 -9.515 2.000
40 + 40 a -0.349283 -9.504 2.000
41 + 41 a -0.341724 -9.299 2.000
42 + 42 a -0.341704 -9.298 2.000
43 + 43 a -0.333958 -9.087 2.000
44 + 44 a -0.311086 -8.465 2.000
45 + 45 a -0.311030 -8.464 2.000
46 + 46 a -0.085105 -2.316 0.000
47 + 47 a 0.050794 1.382 0.000
48 + 48 a 0.050812 1.383 0.000
49 + 49 a 0.065910 1.794 0.000
50 + 50 a 0.066124 1.799 0.000
51 + 51 a 0.104999 2.857 0.000
52 + 52 a 0.125000 3.401 0.000
53 + 53 a 0.151522 4.123 0.000
54 + 54 a 0.151574 4.125 0.000
55 + 55 a 0.173173 4.712 0.000
56 + 56 a 0.176885 4.813 0.000
Orbital occupation is:
45 a ( 2)
Total number electrons: 90.0
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
-----------------------------------------------------------------------------
df Si 2.156491 3.733467 -0.000225 0.000194 0.000354 -0.000004
df O -0.660836 3.207853 1.118451 -0.000292 0.000002 0.000215
df Si -4.313991 -0.000003 -3.402767 -0.000460 0.000000 0.000000
df O -2.451531 -2.182327 -2.290056 0.000166 -0.000292 0.000242
df Si 2.156491 -3.733473 3.402991 0.000194 -0.000354 0.000004
df O 3.112864 -1.029702 4.515384 0.000162 0.000278 0.000260
df O 3.112864 1.029696 -1.112618 0.000162 -0.000278 -0.000260
df O -0.660836 -3.207859 2.284315 -0.000292 -0.000002 -0.000215
df O -2.451532 2.182321 -4.515477 0.000166 0.000292 -0.000242
-----------------------------------------------------------------------------
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5635299 -2.1482144 0.30E-06 26.749 9
binding energy -2.148214Ha -58.45591eV -1348.052kcal/mol -5640.249kJ/mol
-----------------------------------------------------------------------------
~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
Searching for a Minimum
Optimization Cycle: 5
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 Si 1.141166 1.975666 -0.000119
2 O -0.349699 1.697523 0.591859
3 Si 2.627134 -0.000002 3.601333
4 O 1.157705 3.097347 4.190154
5 Si 3.596166 2.276516 1.800786
6 O -0.807743 3.707290 2.389439
7 O 1.647257 0.544892 4.813228
8 O 2.105301 2.554659 1.208807
9 O 3.612705 1.154834 3.012512
----------------------------------------------------------------------
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 5 -1320.5635299 -0.0000177 0.000460 0.000520
~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
----------------------------------------------------------------------
----------------------------------------------------------------------
Note: One or more atoms were translated into the central cell
Integration points and checksum: 30531 89.999723 194
Message: Start SCF iterations
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5635309 -2.1482154 0.91E-04 27.802 1
Ef -1320.5635310 -2.1482155 0.63E-04 28.163 2
Ef -1320.5635312 -2.1482157 0.12E-04 28.527 3
Ef -1320.5635311 -2.1482156 0.53E-05 28.891 4
Ef -1320.5635312 -2.1482157 0.15E-05 29.253 5
Ef -1320.5635312 -2.1482157 0.75E-06 29.615 6
Message: SCF converged
Energy of Highest Occupied Molecular Orbital -0.31107Ha -8.465eV
HOMO is orbital number 45
LUMO is orbital number 46
state eigenvalue occupation
(au) (ev)
1 + 1 a -65.541558 -1783.477 2.000
2 + 2 a -65.541450 -1783.474 2.000
3 + 3 a -65.541450 -1783.474 2.000
4 + 4 a -18.799804 -511.569 2.000
5 + 5 a -18.799804 -511.569 2.000
6 + 6 a -18.799693 -511.566 2.000
7 + 7 a -18.799693 -511.566 2.000
8 + 8 a -18.799611 -511.564 2.000
9 + 9 a -18.799611 -511.564 2.000
10 + 10 a -5.156077 -140.304 2.000
11 + 11 a -5.155969 -140.301 2.000
12 + 12 a -5.155967 -140.301 2.000
13 + 13 a -3.570742 -97.165 2.000
14 + 14 a -3.570633 -97.162 2.000
15 + 15 a -3.570631 -97.162 2.000
16 + 16 a -3.570547 -97.160 2.000
17 + 17 a -3.570442 -97.157 2.000
18 + 18 a -3.570433 -97.156 2.000
19 + 19 a -3.570237 -97.151 2.000
20 + 20 a -3.570135 -97.148 2.000
21 + 21 a -3.570126 -97.148 2.000
22 + 22 a -1.008009 -27.429 2.000
23 + 23 a -0.953229 -25.939 2.000
24 + 24 a -0.953149 -25.937 2.000
25 + 25 a -0.931874 -25.358 2.000
26 + 26 a -0.931851 -25.357 2.000
27 + 27 a -0.928313 -25.261 2.000
28 + 28 a -0.596611 -16.235 2.000
29 + 29 a -0.596564 -16.233 2.000
30 + 30 a -0.502234 -13.666 2.000
31 + 31 a -0.495751 -13.490 2.000
32 + 32 a -0.487335 -13.261 2.000
33 + 33 a -0.487152 -13.256 2.000
34 + 34 a -0.405144 -11.025 2.000
35 + 35 a -0.404967 -11.020 2.000
36 + 36 a -0.399460 -10.870 2.000
37 + 37 a -0.386376 -10.514 2.000
38 + 38 a -0.349712 -9.516 2.000
39 + 39 a -0.349703 -9.516 2.000
40 + 40 a -0.349306 -9.505 2.000
41 + 41 a -0.341707 -9.298 2.000
42 + 42 a -0.341688 -9.298 2.000
43 + 43 a -0.333962 -9.088 2.000
44 + 44 a -0.311132 -8.466 2.000
45 + 45 a -0.311070 -8.465 2.000
46 + 46 a -0.085092 -2.315 0.000
47 + 47 a 0.050772 1.382 0.000
48 + 48 a 0.050805 1.382 0.000
49 + 49 a 0.065950 1.795 0.000
50 + 50 a 0.066176 1.801 0.000
51 + 51 a 0.104992 2.857 0.000
52 + 52 a 0.125127 3.405 0.000
53 + 53 a 0.151606 4.125 0.000
54 + 54 a 0.151654 4.127 0.000
55 + 55 a 0.173078 4.710 0.000
56 + 56 a 0.176855 4.812 0.000
Orbital occupation is:
45 a ( 2)
Total number electrons: 90.0
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
-----------------------------------------------------------------------------
df Si 2.156221 3.733029 -0.000207 0.000022 0.000040 0.000004
df O -0.660316 3.207724 1.118559 -0.000037 -0.000012 0.000054
df Si -4.313504 -0.000003 -3.402767 -0.000074 0.000000 0.000000
df O -2.451903 -2.181963 -2.290214 0.000037 -0.000029 0.000052
df Si 2.156221 -3.733035 3.402974 0.000022 -0.000040 -0.000004
df O 3.112743 -1.030119 4.515157 0.000015 0.000045 0.000065
df O 3.112743 1.030113 -1.112390 0.000015 -0.000045 -0.000065
df O -0.660316 -3.207730 2.284208 -0.000037 0.000012 -0.000054
df O -2.451903 2.181957 -4.515319 0.000037 0.000029 -0.000052
-----------------------------------------------------------------------------
Total E (au) Binding E (au) Convergence Time (m) Iter
-----------------------------------------------------------------------------
Ef -1320.5635312 -2.1482157 0.75E-06 30.712 7
binding energy -2.148216Ha -58.45595eV -1348.053kcal/mol -5640.252kJ/mol
-----------------------------------------------------------------------------
~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
Searching for a Minimum
Optimization Cycle: 6
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 Si 1.141023 1.975434 -0.000110
2 O -0.349424 1.697455 0.591916
3 Si 2.627392 -0.000002 3.601333
4 O 1.157508 3.097540 4.190071
5 Si 3.596023 2.276748 1.800776
6 O -0.807807 3.707069 2.389318
7 O 1.647193 0.545112 4.813348
8 O 2.105576 2.554727 1.208751
9 O 3.612508 1.154642 3.012596
----------------------------------------------------------------------
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 6 -1320.5635312 -0.0000012 0.000074 0.000365
+++ Entering Properties Section +++
Charge partitioning by Hirshfeld method:
Si 1 charge 0.5487
O 2 charge -0.2742
Si 3 charge 0.5491
O 4 charge -0.2745
Si 5 charge 0.5487
O 6 charge -0.2743
O 7 charge -0.2743
O 8 charge -0.2742
O 9 charge -0.2745
Mulliken population analysis
Mulliken atomic charges:
charge spin
Si( 1) 1.863 0.000
O( 2) -0.931 0.000
Si( 3) 1.862 0.000
O( 4) -0.931 0.000
Si( 5) 1.863 0.000
O( 6) -0.932 0.000
O( 7) -0.932 0.000
O( 8) -0.931 0.000
O( 9) -0.931 0.000
Plotting output:
property: file name:
orbital 45 45 +a -0.3111 2.00 quartz_homo.grd
orbital 46 46 +a -0.0851 0.00 quartz_lumo.grd
grid specifications: I_dim, origin, n_intervals to corner:
3 0.0000 0.0000 0.0000 25 0.0000 0.0000 10.2083
25 -4.6393 8.0355 0.0000 25 9.2786 0.0000 0.0000
Message: DMol3 job finished successfully
time all done 30.77m 1846.37s
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