/usr/share/viewmol/examples/reaction/hno3.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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D M o l ^ 3 version 3.9 compiled on Nov 17 1998 18:33:27
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============================================================
Density Functional Theory Electronic Structure Program
Copyright (c) 1998 by Molecular Simulations, Inc.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508-517 (1990).
DMol^3 is available from MSI in the Cerius^2 program suite.
===========================================================
DATE: Aug 29 15:52:00 2000
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5
Geometry is read from file: reaction.car
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
N 0.00000000000000 0.00000000000000 0.00000000000000
O 2.53412366939606 0.00000000000000 0.00000000000000
O -1.26706183375317 -2.19461563333251 0.00000000000000
O -1.26706183375317 2.19461563333251 0.00000000000000
H 0.05917928783753 -3.74586600135682 0.00000000000000
$end
______________________________________________________________________>8
N_atoms = 5 N_atom_types = 3
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: HNO3 <--
<--
Calculate optimize_frequency <--
Functional pwc <--
<--
Pseudopotential none <--
Basis_Version default <--
Basis dnp <--
<--
Charge 0.000 <--
Spin_Polarization restricted <--
Occupation Fermi <--
<--
Symmetry on <--
<--
Integration_Grid medium <--
Aux_Density octupole <--
<--
<--
# Properties Keywords <--
Mulliken_Analysis charge <--
Hirshfeld_Analysis charge <--
Plot homo lumo <--
Grid box 3 -25 -25 -25 2.0 <--
<--
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 <--
<--
OPT_Energy_Convergence 0.00001000 <--
OPT_Gradient_Convergence 0.00100000 <--
OPT_Displacement_Convergence 0.00100000 <--
OPT_Iterations 30 <--
OPT_Coordinate_System internal_cartesian <--
OPT_Hessian_Update BFGS <--
OPT_Restart off <--
OPT_Max_Displacement 0.30000000 <--
OPT_Steep_Tol 0.30000000 <--
OPT_Hessian_Project on <--
<--
Vibration_Project on <--
Vibration_Steps 2 0.010000 <--
Vibration_Restart off <--
<--
Print SCF Brief <--
Print OPT Normal <--
Print Eigval_Last_It <--
Max_Memory 128 <--
______________________________________________________________________>8
Density functional:
Perdew Wang local correlation
Calculation is Spin_restricted
Warning: molecule has been put into center of mass coordinate system
Symmetry group of the molecule: cs
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Hydrogen nbas= 1 z= 1. 3 radial functions, spin energy= -0.033Ha
n=1 L=0 occ= 1.00 e= -0.233107Ha -6.3432eV
n=1 L=0 occ= 0.00 e= -0.845000Ha -22.9936eV
n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV
Nitrogen nbas= 2 z= 7. 7 radial functions, spin energy= -0.111Ha
n=1 L=0 occ= 2.00 e= -14.011051Ha -381.2602eV
n=2 L=0 occ= 2.00 e= -0.675807Ha -18.3897eV
n=2 L=1 occ= 3.00 e= -0.265965Ha -7.2373eV
n=2 L=0 occ= 0.00 e= -1.795626Ha -48.8615eV
n=2 L=1 occ= 0.00 e= -1.382607Ha -37.6227eV
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
Oxygen nbas= 3 z= 8. 7 radial functions, spin energy= -0.054Ha
n=1 L=0 occ= 2.00 e= -18.758046Ha -510.4326eV
n=2 L=0 occ= 2.00 e= -0.871142Ha -23.7050eV
n=2 L=1 occ= 4.00 e= -0.338180Ha -9.2023eV
n=2 L=0 occ= 0.00 e= -2.130079Ha -57.9624eV
n=2 L=1 occ= 0.00 e= -1.593478Ha -43.3608eV
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
Point group symmetry cs symmetry orbital prototypes generated (SYMDEC)
Point group symmetry cs for vibrations (Symdec)
Symmetry orbitals
n norb representation
1 44 A'.1
2 17 A".1
total number of valence orbitals: 61
molecule charge= 0.0 active electron number= 32.0
including core= 32.0 (without charge= 32.0)
Integration points and checksum: 5576 32.000010 105
extra disk use on option Direct_scf off= 4.5Mbytes
real array elements, matrices vectors etc: 89151 0.7Mbytes
min recommended for all-incl workspace: 366798 2.8Mbytes
total reserved : 1132878 8.6Mbytes
integer array elements : 31085 0.1Mbytes
++ Entering Optimization Section ++
Total Energy Binding E Cnvgnce Time Iter
Ef -279.078655Ha -0.8910815Ha 2.03E-01 0.120m 1
Ef -278.994803Ha -0.8072290Ha 1.14E-01 0.150m 2
Ef -278.984894Ha -0.7973204Ha 7.02E-02 0.179m 3
Ef -278.997899Ha -0.8103248Ha 1.03E-01 0.209m 4
Ef -278.977934Ha -0.7903606Ha 4.60E-02 0.239m 5
Ef -278.974416Ha -0.7868419Ha 1.74E-02 0.268m 6
Ef -278.974110Ha -0.7865365Ha 1.23E-02 0.298m 7
Ef -278.973767Ha -0.7861933Ha 1.95E-03 0.327m 8
Ef -278.973747Ha -0.7861728Ha 7.13E-04 0.357m 9
Ef -278.973743Ha -0.7861692Ha 1.83E-04 0.386m 10
Ef -278.973744Ha -0.7861698Ha 1.09E-04 0.415m 11
Ef -278.973744Ha -0.7861701Ha 1.80E-04 0.445m 12
Ef -278.973743Ha -0.7861696Ha 2.67E-05 0.474m 13
Ef -278.973744Ha -0.7861697Ha 6.63E-06 0.503m 14
Ef -278.973744Ha -0.7861697Ha 1.07E-05 0.533m 15
Ef -278.973743Ha -0.7861697Ha 2.24E-06 0.562m 16
Ef -278.973744Ha -0.7861697Ha 1.26E-06 0.591m 17
Ef -278.973744Ha -0.7861697Ha 3.23E-07 0.621m 18
Energy of Highest Occupied Molecular Orbital -0.26944Ha -7.332eV
state eigenvalue occupation
(au) (ev)
1 + 1 A'.1 -18.755341 -510.359 2.000
2 + 2 A'.1 -18.681490 -508.349 2.000
3 + 3 A'.1 -18.679544 -508.296 2.000
4 + 4 A'.1 -14.152780 -385.117 2.000
5 + 5 A'.1 -1.157712 -31.503 2.000
6 + 6 A'.1 -1.002354 -27.275 2.000
7 + 7 A'.1 -0.944131 -25.691 2.000
8 + 8 A'.1 -0.687872 -18.718 2.000
9 + 9 A'.1 -0.546184 -14.862 2.000
10 + 1 A".1 -0.516192 -14.046 2.000
11 + 10 A'.1 -0.510159 -13.882 2.000
12 + 11 A'.1 -0.433001 -11.783 2.000
13 + 2 A".1 -0.356696 -9.706 2.000
14 + 12 A'.1 -0.318577 -8.669 2.000
15 + 3 A".1 -0.302742 -8.238 2.000
16 + 13 A'.1 -0.269440 -7.332 2.000
17 + 4 A".1 -0.164218 -4.469 0.000
18 + 14 A'.1 -0.079359 -2.159 0.000
19 + 15 A'.1 -0.020226 -0.550 0.000
20 + 16 A'.1 0.105898 2.882 0.000
23 + 5 A".1 0.344934 9.386 0.000
Orbital occupation is:
13 A'(2)
3 A"(2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N -0.011836 0.749173 0.000000 -0.074331 -0.119879 0.000000
df O 2.522288 0.749173 0.000000 0.113195 0.019375 0.000000
df O -1.278898 -1.445442 0.000000 -0.022954 0.031038 0.000000
df O -1.278898 2.943789 0.000000 -0.043512 0.122831 0.000000
df H 0.047343 -2.996693 0.000000 0.027602 -0.053365 0.000000
df binding energy -0.7861697Ha -21.39278eV -493.339kcal/mol
Total Energy Binding E Time Iter
Ef -278.973744Ha -0.7861697Ha 0.750m 19
IMDF = 1
Atom name array:
N1 O2 O3 O4 H5
printing connectivity for 5 atoms
1 2 3 4 5
---------------
1: 0 1 1 1 0
2: 1 0 0 0 0
3: 1 0 0 0 1
4: 1 0 0 0 0
5: 0 0 1 0 0
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 1
Coordinates (Angstroms)
ATOM X Y Z
1 N -0.006263 0.396445 0.000000
2 O 1.334737 0.396445 0.000000
3 O -0.676763 -0.764895 0.000000
4 O -0.676763 1.557785 0.000000
5 H 0.025053 -1.585781 0.000000
Point Group: cs Number of degrees of freedom: 7
Energy is -278.973743503
7 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.200000 0.200000 0.200000 0.500000 0.500000 0.500000
0.500000
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
opt== Cycle Total Energy Energy change Max Gradient Max Displacement
opt== tolerance:....... 0.0000100 0.001000 0.001000
opt== 1 -278.9737435 0.0000000 0.128136 0.180010
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 5916 32.000031 105
Total Energy Binding E Cnvgnce Time Iter
Ef -279.016236Ha -0.8286625Ha 2.60E-02 0.842m 1
Ef -279.015263Ha -0.8276892Ha 1.74E-02 0.873m 2
Ef -279.016244Ha -0.8286703Ha 2.58E-02 0.904m 3
Ef -279.015170Ha -0.8275966Ha 1.34E-02 0.935m 4
Ef -279.014810Ha -0.8272360Ha 5.37E-03 0.965m 5
Ef -279.014751Ha -0.8271770Ha 1.47E-03 0.996m 6
Ef -279.014767Ha -0.8271933Ha 1.80E-03 1.027m 7
Ef -279.014749Ha -0.8271748Ha 1.18E-04 1.058m 8
Ef -279.014750Ha -0.8271759Ha 1.57E-04 1.090m 9
Ef -279.014749Ha -0.8271754Ha 4.99E-05 1.121m 10
Ef -279.014749Ha -0.8271753Ha 3.91E-05 1.151m 11
Ef -279.014749Ha -0.8271754Ha 1.75E-05 1.182m 12
Ef -279.014749Ha -0.8271754Ha 2.10E-06 1.213m 13
Ef -279.014749Ha -0.8271753Ha 2.83E-06 1.245m 14
Ef -279.014749Ha -0.8271754Ha 3.88E-07 1.275m 15
Energy of Highest Occupied Molecular Orbital -0.27894Ha -7.590eV
state eigenvalue occupation
(au) (ev)
1 + 1 A'.1 -18.735748 -509.826 2.000
2 + 2 A'.1 -18.675723 -508.192 2.000
3 + 3 A'.1 -18.674674 -508.164 2.000
4 + 4 A'.1 -14.158145 -385.263 2.000
5 + 5 A'.1 -1.202957 -32.734 2.000
6 + 6 A'.1 -1.025629 -27.909 2.000
7 + 7 A'.1 -1.000897 -27.236 2.000
8 + 8 A'.1 -0.675876 -18.392 2.000
9 + 9 A'.1 -0.546338 -14.867 2.000
10 + 1 A".1 -0.545715 -14.850 2.000
11 + 10 A'.1 -0.513619 -13.976 2.000
12 + 11 A'.1 -0.443756 -12.075 2.000
13 + 2 A".1 -0.357092 -9.717 2.000
14 + 12 A'.1 -0.327524 -8.912 2.000
15 + 3 A".1 -0.315937 -8.597 2.000
16 + 13 A'.1 -0.278942 -7.590 2.000
17 + 4 A".1 -0.138325 -3.764 0.000
18 + 14 A'.1 -0.046181 -1.257 0.000
19 + 15 A'.1 0.031858 0.867 0.000
23 + 5 A".1 0.339502 9.238 0.000
Orbital occupation is:
13 A'(2)
3 A"(2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.028145 0.772665 0.000000 -0.037463 -0.074672 0.000000
df O 2.399220 0.634077 0.000000 0.048789 0.005996 0.000000
df O -1.270852 -1.375351 0.000000 -0.009779 0.045110 0.000000
df O -1.249153 2.750129 0.000000 -0.023893 0.052164 0.000000
df H 0.092641 -2.781521 0.000000 0.022347 -0.028598 0.000000
df binding energy -0.8271754Ha -22.50860eV -519.071kcal/mol
Total Energy Binding E Time Iter
Ef -279.014749Ha -0.8271754Ha 1.412m 16
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 2
Coordinates (Angstroms)
ATOM X Y Z
1 N 0.014894 0.408877 0.000000
2 O 1.269612 0.335539 0.000000
3 O -0.672506 -0.727804 0.000000
4 O -0.661023 1.455305 0.000000
5 H 0.049023 -1.471917 0.000000
Point Group: cs Number of degrees of freedom: 7
Energy is -279.014749163
Hessian Updated using BFGS Update
4 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.197624 0.211751 0.344783 0.582408
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 2 -279.0147492 -0.0410057 0.056789 0.152744
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 5828 31.999996 105
Total Energy Binding E Cnvgnce Time Iter
Ef -279.022494Ha -0.8349205Ha 2.13E-02 1.502m 1
Ef -279.021738Ha -0.8341640Ha 1.47E-02 1.532m 2
Ef -279.021783Ha -0.8342093Ha 1.37E-02 1.563m 3
Ef -279.021381Ha -0.8338076Ha 7.01E-03 1.593m 4
Ef -279.021288Ha -0.8337138Ha 3.78E-03 1.624m 5
Ef -279.021267Ha -0.8336931Ha 7.63E-04 1.654m 6
Ef -279.021271Ha -0.8336970Ha 8.97E-04 1.685m 7
Ef -279.021264Ha -0.8336903Ha 1.17E-04 1.716m 8
Ef -279.021265Ha -0.8336912Ha 5.43E-05 1.746m 9
Ef -279.021265Ha -0.8336909Ha 5.42E-05 1.777m 10
Ef -279.021265Ha -0.8336909Ha 3.35E-05 1.807m 11
Ef -279.021265Ha -0.8336911Ha 1.54E-05 1.838m 12
Ef -279.021265Ha -0.8336910Ha 5.39E-06 1.868m 13
Ef -279.021265Ha -0.8336910Ha 6.06E-06 1.899m 14
Ef -279.021265Ha -0.8336910Ha 8.93E-07 1.929m 15
Energy of Highest Occupied Molecular Orbital -0.28949Ha -7.878eV
state eigenvalue occupation
(au) (ev)
1 + 1 A'.1 -18.707529 -509.058 2.000
2 + 2 A'.1 -18.675747 -508.193 2.000
3 + 3 A'.1 -18.673673 -508.137 2.000
4 + 4 A'.1 -14.160233 -385.320 2.000
5 + 5 A'.1 -1.241540 -33.784 2.000
6 + 6 A'.1 -1.060068 -28.846 2.000
7 + 7 A'.1 -1.021287 -27.791 2.000
8 + 8 A'.1 -0.665133 -18.099 2.000
9 + 1 A".1 -0.570649 -15.528 2.000
10 + 9 A'.1 -0.548074 -14.914 2.000
11 + 10 A'.1 -0.513796 -13.981 2.000
12 + 11 A'.1 -0.448607 -12.207 2.000
13 + 2 A".1 -0.348471 -9.482 2.000
14 + 12 A'.1 -0.334402 -9.100 2.000
15 + 3 A".1 -0.330632 -8.997 2.000
16 + 13 A'.1 -0.289494 -7.878 2.000
17 + 4 A".1 -0.114582 -3.118 0.000
18 + 14 A'.1 -0.017061 -0.464 0.000
19 + 15 A'.1 0.032410 0.882 0.000
23 + 5 A".1 0.333892 9.086 0.000
Orbital occupation is:
13 A'(2)
3 A"(2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.060947 0.824687 0.000000 -0.005289 0.019730 0.000000
df O 2.296769 0.610214 0.000000 -0.042812 0.004624 0.000000
df O -1.255883 -1.395339 0.000000 0.014760 0.020542 0.000000
df O -1.188904 2.636841 0.000000 0.034036 -0.046206 0.000000
df H 0.087071 -2.676404 0.000000 -0.000695 0.001310 0.000000
df binding energy -0.8336910Ha -22.68590eV -523.159kcal/mol
Total Energy Binding E Time Iter
Ef -279.021265Ha -0.8336910Ha 2.064m 16
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 3
Coordinates (Angstroms)
ATOM X Y Z
1 N 0.032252 0.436406 0.000000
2 O 1.215397 0.322911 0.000000
3 O -0.664584 -0.738381 0.000000
4 O -0.629141 1.395356 0.000000
5 H 0.046076 -1.416291 0.000000
Point Group: cs Number of degrees of freedom: 7
Energy is -279.021264809
Hessian Updated using BFGS Update
6 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.193177 0.200204 0.205384 0.401900 0.507054 0.874090
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 3 -279.0212648 -0.0065156 0.057372 0.068696
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 5828 32.000003 105
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024285Ha -0.8367111Ha 9.01E-03 2.153m 1
Ef -279.024118Ha -0.8365441Ha 5.93E-03 2.184m 2
Ef -279.024120Ha -0.8365461Ha 8.09E-03 2.214m 3
Ef -279.024036Ha -0.8364624Ha 4.57E-03 2.245m 4
Ef -279.024005Ha -0.8364310Ha 1.64E-03 2.275m 5
Ef -279.023991Ha -0.8364175Ha 3.40E-04 2.306m 6
Ef -279.023989Ha -0.8364150Ha 5.53E-04 2.336m 7
Ef -279.023990Ha -0.8364166Ha 3.29E-05 2.367m 8
Ef -279.023990Ha -0.8364163Ha 1.97E-05 2.398m 9
Ef -279.023990Ha -0.8364164Ha 1.31E-05 2.428m 10
Ef -279.023990Ha -0.8364165Ha 9.10E-06 2.459m 11
Ef -279.023990Ha -0.8364164Ha 4.26E-06 2.489m 12
Ef -279.023990Ha -0.8364164Ha 1.30E-06 2.520m 13
Ef -279.023990Ha -0.8364164Ha 1.92E-06 2.551m 14
Ef -279.023990Ha -0.8364164Ha 1.65E-07 2.581m 15
Energy of Highest Occupied Molecular Orbital -0.29198Ha -7.945eV
state eigenvalue occupation
(au) (ev)
1 + 1 A'.1 -18.712501 -509.193 2.000
2 + 2 A'.1 -18.681412 -508.347 2.000
3 + 3 A'.1 -18.680581 -508.325 2.000
4 + 4 A'.1 -14.160685 -385.332 2.000
5 + 5 A'.1 -1.218374 -33.154 2.000
6 + 6 A'.1 -1.041394 -28.338 2.000
7 + 7 A'.1 -1.015353 -27.629 2.000
8 + 8 A'.1 -0.664064 -18.070 2.000
9 + 1 A".1 -0.556347 -15.139 2.000
10 + 9 A'.1 -0.550594 -14.982 2.000
11 + 10 A'.1 -0.514186 -13.992 2.000
12 + 11 A'.1 -0.448460 -12.203 2.000
13 + 2 A".1 -0.348639 -9.487 2.000
14 + 12 A'.1 -0.332218 -9.040 2.000
15 + 3 A".1 -0.329596 -8.969 2.000
16 + 13 A'.1 -0.291981 -7.945 2.000
17 + 4 A".1 -0.129313 -3.519 0.000
18 + 14 A'.1 -0.020297 -0.552 0.000
19 + 15 A'.1 0.016060 0.437 0.000
23 + 5 A".1 0.336541 9.158 0.000
Orbital occupation is:
13 A'(2)
3 A"(2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.070319 0.824899 0.000000 -0.002831 -0.010985 0.000000
df O 2.355628 0.597020 0.000000 0.004830 -0.003352 0.000000
df O -1.267458 -1.410635 0.000000 0.005537 0.008981 0.000000
df O -1.240298 2.678404 0.000000 -0.007213 0.004611 0.000000
df H 0.081809 -2.689688 0.000000 -0.000323 0.000745 0.000000
df binding energy -0.8364164Ha -22.76006eV -524.870kcal/mol
Total Energy Binding E Time Iter
Ef -279.023990Ha -0.8364164Ha 2.715m 16
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 4
Coordinates (Angstroms)
ATOM X Y Z
1 N 0.037211 0.436518 0.000000
2 O 1.246544 0.315929 0.000000
3 O -0.670710 -0.746476 0.000000
4 O -0.656337 1.417350 0.000000
5 H 0.043291 -1.423321 0.000000
Point Group: cs Number of degrees of freedom: 7
Energy is -279.023990232
Hessian Updated using BFGS Update
7 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.195127 0.200414 0.206100 0.410626 0.498488 0.506192
0.936495
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 4 -279.0239902 -0.0027254 0.011023 0.023993
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 5708 32.000019 105
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024261Ha -0.8366875Ha 2.78E-03 2.803m 1
Ef -279.024258Ha -0.8366837Ha 2.08E-03 2.833m 2
Ef -279.024299Ha -0.8367256Ha 4.06E-03 2.863m 3
Ef -279.024265Ha -0.8366909Ha 5.31E-04 2.893m 4
Ef -279.024261Ha -0.8366876Ha 2.53E-04 2.923m 5
Ef -279.024262Ha -0.8366882Ha 4.97E-05 2.953m 6
Ef -279.024262Ha -0.8366886Ha 6.15E-05 2.983m 7
Ef -279.024262Ha -0.8366883Ha 3.72E-06 3.013m 8
Ef -279.024262Ha -0.8366883Ha 3.13E-06 3.043m 9
Ef -279.024262Ha -0.8366883Ha 1.36E-06 3.073m 10
Ef -279.024262Ha -0.8366883Ha 1.33E-07 3.103m 11
Energy of Highest Occupied Molecular Orbital -0.29204Ha -7.947eV
state eigenvalue occupation
(au) (ev)
1 + 1 A'.1 -18.711311 -509.161 2.000
2 + 2 A'.1 -18.681445 -508.348 2.000
3 + 3 A'.1 -18.681113 -508.339 2.000
4 + 4 A'.1 -14.160262 -385.320 2.000
5 + 5 A'.1 -1.218415 -33.155 2.000
6 + 6 A'.1 -1.042198 -28.360 2.000
7 + 7 A'.1 -1.013510 -27.579 2.000
8 + 8 A'.1 -0.662383 -18.024 2.000
9 + 1 A".1 -0.556275 -15.137 2.000
10 + 9 A'.1 -0.550178 -14.971 2.000
11 + 10 A'.1 -0.513762 -13.980 2.000
12 + 11 A'.1 -0.447934 -12.189 2.000
13 + 2 A".1 -0.347720 -9.462 2.000
14 + 12 A'.1 -0.333647 -9.079 2.000
15 + 3 A".1 -0.329895 -8.977 2.000
16 + 13 A'.1 -0.292044 -7.947 2.000
17 + 4 A".1 -0.128601 -3.499 0.000
18 + 14 A'.1 -0.021422 -0.583 0.000
19 + 15 A'.1 0.007971 0.217 0.000
23 + 5 A".1 0.336109 9.146 0.000
Orbital occupation is:
13 A'(2)
3 A"(2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.070598 0.828613 0.000000 -0.004245 -0.007925 0.000000
df O 2.352221 0.623432 0.000000 0.001894 0.001652 0.000000
df O -1.275765 -1.429740 0.000000 0.002948 0.003324 0.000000
df O -1.221856 2.684182 0.000000 0.000194 0.002548 0.000000
df H 0.074802 -2.706487 0.000000 -0.000791 0.000401 0.000000
df binding energy -0.8366883Ha -22.76746eV -525.040kcal/mol
Total Energy Binding E Time Iter
Ef -279.024262Ha -0.8366883Ha 3.234m 12
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 5
Coordinates (Angstroms)
ATOM X Y Z
1 N 0.037359 0.438483 0.000000
2 O 1.244741 0.329906 0.000000
3 O -0.675105 -0.756585 0.000000
4 O -0.646578 1.420407 0.000000
5 H 0.039584 -1.432211 0.000000
Point Group: cs Number of degrees of freedom: 7
Energy is -279.024262091
Hessian Updated using BFGS Update
7 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.195376 0.203332 0.218597 0.370898 0.460642 0.504027
0.905624
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 5 -279.0242621 -0.0002719 0.004309 0.020788
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 5840 31.999988 161
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024375Ha -0.8368016Ha 2.34E-03 3.324m 1
Ef -279.024371Ha -0.8367976Ha 1.28E-03 3.355m 2
Ef -279.024378Ha -0.8368043Ha 1.68E-03 3.385m 3
Ef -279.024374Ha -0.8368001Ha 2.83E-04 3.416m 4
Ef -279.024373Ha -0.8367996Ha 3.06E-04 3.446m 5
Ef -279.024373Ha -0.8367991Ha 4.55E-05 3.477m 6
Ef -279.024373Ha -0.8367995Ha 4.27E-05 3.508m 7
Ef -279.024373Ha -0.8367993Ha 3.89E-06 3.538m 8
Ef -279.024373Ha -0.8367993Ha 2.53E-06 3.569m 9
Ef -279.024373Ha -0.8367993Ha 1.70E-06 3.599m 10
Ef -279.024373Ha -0.8367993Ha 6.65E-07 3.630m 11
Energy of Highest Occupied Molecular Orbital -0.29410Ha -8.003eV
state eigenvalue occupation
(au) (ev)
1 + 1 A'.1 -18.708199 -509.076 2.000
2 + 2 A'.1 -18.682853 -508.387 2.000
3 + 3 A'.1 -18.682800 -508.385 2.000
4 + 4 A'.1 -14.160376 -385.324 2.000
5 + 5 A'.1 -1.218991 -33.170 2.000
6 + 6 A'.1 -1.045523 -28.450 2.000
7 + 7 A'.1 -1.009659 -27.474 2.000
8 + 8 A'.1 -0.659276 -17.940 2.000
9 + 1 A".1 -0.556707 -15.149 2.000
10 + 9 A'.1 -0.550985 -14.993 2.000
11 + 10 A'.1 -0.514058 -13.988 2.000
12 + 11 A'.1 -0.447490 -12.177 2.000
13 + 2 A".1 -0.345379 -9.398 2.000
14 + 12 A'.1 -0.333789 -9.083 2.000
15 + 3 A".1 -0.331766 -9.028 2.000
16 + 13 A'.1 -0.294100 -8.003 2.000
17 + 4 A".1 -0.128414 -3.494 0.000
18 + 14 A'.1 -0.021177 -0.576 0.000
19 + 15 A'.1 0.003580 0.097 0.000
23 + 5 A".1 0.335883 9.140 0.000
Orbital occupation is:
13 A'(2)
3 A"(2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.075742 0.840386 0.000000 -0.000994 0.000225 0.000000
df O 2.350394 0.620463 0.000000 -0.001000 -0.000016 0.000000
df O -1.279357 -1.436959 0.000000 0.001838 0.000365 0.000000
df O -1.222648 2.683945 0.000000 0.000986 -0.000999 0.000000
df H 0.075869 -2.707834 0.000000 -0.000831 0.000425 0.000000
df binding energy -0.8367993Ha -22.77048eV -525.110kcal/mol
Total Energy Binding E Time Iter
Ef -279.024373Ha -0.8367993Ha 3.765m 12
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 6
Coordinates (Angstroms)
ATOM X Y Z
1 N 0.040081 0.444713 0.000000
2 O 1.243774 0.328335 0.000000
3 O -0.677006 -0.760406 0.000000
4 O -0.646997 1.420282 0.000000
5 H 0.040148 -1.432924 0.000000
Point Group: cs Number of degrees of freedom: 7
Energy is -279.024373096
Hessian Updated using BFGS Update
7 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.164480 0.200968 0.232585 0.373346 0.449836 0.503635
0.965978
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 6 -279.0243731 -0.0001110 0.001384 0.004884
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 5884 31.999982 161
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024375Ha -0.8368012Ha 5.65E-04 3.856m 1
Ef -279.024374Ha -0.8368005Ha 2.74E-04 3.886m 2
Ef -279.024374Ha -0.8367997Ha 4.54E-04 3.917m 3
Ef -279.024374Ha -0.8367999Ha 2.22E-04 3.947m 4
Ef -279.024374Ha -0.8368002Ha 6.91E-05 3.978m 5
Ef -279.024374Ha -0.8367998Ha 9.93E-06 4.009m 6
Ef -279.024374Ha -0.8367999Ha 8.32E-06 4.040m 7
Ef -279.024374Ha -0.8367999Ha 1.36E-06 4.071m 8
Ef -279.024374Ha -0.8367999Ha 4.33E-07 4.102m 9
Energy of Highest Occupied Molecular Orbital -0.29443Ha -8.012eV
state eigenvalue occupation
(au) (ev)
1 + 1 A'.1 -18.708047 -509.072 2.000
2 + 2 A'.1 -18.683353 -508.400 2.000
3 + 3 A'.1 -18.683066 -508.392 2.000
4 + 4 A'.1 -14.160325 -385.322 2.000
5 + 5 A'.1 -1.218384 -33.154 2.000
6 + 6 A'.1 -1.045347 -28.445 2.000
7 + 7 A'.1 -1.008886 -27.453 2.000
8 + 8 A'.1 -0.658384 -17.916 2.000
9 + 1 A".1 -0.556331 -15.139 2.000
10 + 9 A'.1 -0.551120 -14.997 2.000
11 + 10 A'.1 -0.514094 -13.989 2.000
12 + 11 A'.1 -0.447518 -12.178 2.000
13 + 2 A".1 -0.345006 -9.388 2.000
14 + 12 A'.1 -0.333835 -9.084 2.000
15 + 3 A".1 -0.331985 -9.034 2.000
16 + 13 A'.1 -0.294428 -8.012 2.000
17 + 4 A".1 -0.128772 -3.504 0.000
18 + 14 A'.1 -0.021594 -0.588 0.000
19 + 15 A'.1 0.002023 0.055 0.000
23 + 5 A".1 0.335877 9.140 0.000
Orbital occupation is:
13 A'(2)
3 A"(2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.077506 0.841198 0.000000 0.000073 0.000171 0.000000
df O 2.352694 0.621765 0.000000 -0.000066 0.000092 0.000000
df O -1.282867 -1.438690 0.000000 -0.000078 0.000188 0.000000
df O -1.223429 2.683991 0.000000 0.000124 -0.000540 0.000000
df H 0.076095 -2.708264 0.000000 -0.000054 0.000089 0.000000
df binding energy -0.8367999Ha -22.77049eV -525.110kcal/mol
Total Energy Binding E Time Iter
Ef -279.024374Ha -0.8367999Ha 4.237m 10
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 7
Coordinates (Angstroms)
ATOM X Y Z
1 N 0.041015 0.445143 0.000000
2 O 1.244992 0.329024 0.000000
3 O -0.678863 -0.761321 0.000000
4 O -0.647410 1.420306 0.000000
5 H 0.040268 -1.433151 0.000000
Point Group: cs Number of degrees of freedom: 7
Energy is -279.024373663
Hessian Updated using BFGS Update
7 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.155825 0.220870 0.265524 0.357567 0.444020 0.510465
0.849065
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 7 -279.0243737 -0.0000006 0.000513 0.001940
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 5840 31.999988 161
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024374Ha -0.8368007Ha 1.94E-04 4.327m 1
Ef -279.024374Ha -0.8368007Ha 1.41E-04 4.358m 2
Ef -279.024374Ha -0.8368002Ha 2.33E-04 4.388m 3
Ef -279.024374Ha -0.8368005Ha 6.20E-05 4.419m 4
Ef -279.024374Ha -0.8368007Ha 1.81E-05 4.449m 5
Ef -279.024374Ha -0.8368006Ha 3.14E-06 4.480m 6
Ef -279.024374Ha -0.8368006Ha 4.60E-06 4.511m 7
Ef -279.024374Ha -0.8368006Ha 8.90E-07 4.541m 8
Energy of Highest Occupied Molecular Orbital -0.29446Ha -8.013eV
state eigenvalue occupation
(au) (ev)
1 + 1 A'.1 -18.708054 -509.072 2.000
2 + 2 A'.1 -18.683379 -508.401 2.000
3 + 3 A'.1 -18.683206 -508.396 2.000
4 + 4 A'.1 -14.160336 -385.323 2.000
5 + 5 A'.1 -1.218189 -33.149 2.000
6 + 6 A'.1 -1.045242 -28.442 2.000
7 + 7 A'.1 -1.008714 -27.449 2.000
8 + 8 A'.1 -0.658328 -17.914 2.000
9 + 1 A".1 -0.556212 -15.135 2.000
10 + 9 A'.1 -0.551103 -14.996 2.000
11 + 10 A'.1 -0.514117 -13.990 2.000
12 + 11 A'.1 -0.447541 -12.178 2.000
13 + 2 A".1 -0.344980 -9.387 2.000
14 + 12 A'.1 -0.333830 -9.084 2.000
15 + 3 A".1 -0.331995 -9.034 2.000
16 + 13 A'.1 -0.294459 -8.013 2.000
17 + 4 A".1 -0.128907 -3.508 0.000
18 + 14 A'.1 -0.021764 -0.592 0.000
19 + 15 A'.1 0.001789 0.049 0.000
23 + 5 A".1 0.335885 9.140 0.000
Orbital occupation is:
13 A'(2)
3 A"(2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000011 -0.000146 0.000000
df O 2.351669 0.620569 0.000000 -0.000076 -0.000004 0.000000
df O -1.282826 -1.439774 0.000000 0.000000 -0.000059 0.000000
df O -1.223017 2.686234 0.000000 -0.000022 0.000333 0.000000
df H 0.077518 -2.708565 0.000000 0.000086 -0.000124 0.000000
df binding energy -0.8368006Ha -22.77051eV -525.111kcal/mol
Total Energy Binding E Time Iter
Ef -279.024374Ha -0.8368006Ha 4.676m 9
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 8
Coordinates (Angstroms)
ATOM X Y Z
1 N 0.040565 0.445322 0.000000
2 O 1.244449 0.328391 0.000000
3 O -0.678842 -0.761895 0.000000
4 O -0.647193 1.421493 0.000000
5 H 0.041021 -1.433310 0.000000
Point Group: cs Number of degrees of freedom: 7
Energy is -279.024374377
Hessian Updated using BFGS Update
7 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.159857 0.222384 0.300855 0.412521 0.449624 0.600505
0.870982
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 8 -279.0243744 -0.0000007 0.000286 0.000695
++ Entering Properties Section ++
Charge partitioning by Hirshfeld method:
N 1 charge 0.2651
O 2 charge -0.1668
O 3 charge -0.1357
O 4 charge -0.1438
H 5 charge 0.1810
symmetry unique atoms: 1 2 3 4 5
dipole moment vector (au): 0.16163 -0.90726 0.00000
dipole magnitude: 0.92154 au 2.3424 debye
Mulliken Population analysis
Mulliken atomic charges:
charge spin
N( 1) 0.517 0.000
O( 2) -0.292 0.000
O( 3) -0.313 0.000
O( 4) -0.235 0.000
H( 5) 0.323 0.000
Plotting output:
property: file name:
orbital 16 1 + A' -0.2945 2.00 reaction_homo.grd
orbital 17 2 + A" -0.1289 0.00 reaction_lumo.grd
grid specifications: I_dim, origin, n_intervals to corner:
3 -4.9251 -6.2178 -3.6283 25 -4.9251 -6.2178 3.9306
25 -4.9251 6.7359 -3.6283 25 6.2683 -6.2178 -3.6283
===========================================================
DATE: Aug 29 15:57:10 2000
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5
Geometry is read from file: reaction.incoor
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
N 0.07665675740674 0.84153698213950 0.00000000000000
O 2.35166855657046 0.62056895268035 0.00000000000000
O -1.28282621078731 -1.43977437060236 0.00000000000000
O -1.22301739942951 2.68623364848374 0.00000000000000
H 0.07751829623971 -2.70856521270113 0.00000000000000
$end
______________________________________________________________________>8
N_atoms = 5 N_atom_types = 3
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: HNO3 <--
<--
Calculate optimize_frequency <--
Functional pwc <--
<--
Pseudopotential none <--
Basis_Version default <--
Basis dnp <--
<--
Charge 0.000 <--
Spin_Polarization restricted <--
Occupation Fermi <--
<--
Symmetry on <--
<--
Integration_Grid medium <--
Aux_Density octupole <--
<--
<--
# Properties Keywords <--
Mulliken_Analysis charge <--
Hirshfeld_Analysis charge <--
Plot homo lumo <--
Grid box 3 -25 -25 -25 2.0 <--
<--
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 <--
<--
OPT_Energy_Convergence 0.00001000 <--
OPT_Gradient_Convergence 0.00100000 <--
OPT_Displacement_Convergence 0.00100000 <--
OPT_Iterations 30 <--
OPT_Coordinate_System internal_cartesian <--
OPT_Hessian_Update BFGS <--
OPT_Restart off <--
OPT_Max_Displacement 0.30000000 <--
OPT_Steep_Tol 0.30000000 <--
OPT_Hessian_Project on <--
<--
Vibration_Project on <--
Vibration_Steps 2 0.010000 <--
Vibration_Restart off <--
<--
Print SCF Brief <--
Print OPT Normal <--
Print Eigval_Last_It <--
Max_Memory 128 <--
______________________________________________________________________>8
Density functional:
Perdew Wang local correlation
Calculation is Spin_restricted
Symmetry group of the molecule: cs
Hessian retrieved from file
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Hydrogen nbas= 1 z= 1. 3 radial functions, spin energy= -0.033Ha
n=1 L=0 occ= 1.00 e= -0.233107Ha -6.3432eV
n=1 L=0 occ= 0.00 e= -0.845000Ha -22.9936eV
n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV
Nitrogen nbas= 2 z= 7. 7 radial functions, spin energy= -0.111Ha
n=1 L=0 occ= 2.00 e= -14.011051Ha -381.2602eV
n=2 L=0 occ= 2.00 e= -0.675807Ha -18.3897eV
n=2 L=1 occ= 3.00 e= -0.265965Ha -7.2373eV
n=2 L=0 occ= 0.00 e= -1.795626Ha -48.8615eV
n=2 L=1 occ= 0.00 e= -1.382607Ha -37.6227eV
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
Oxygen nbas= 3 z= 8. 7 radial functions, spin energy= -0.054Ha
n=1 L=0 occ= 2.00 e= -18.758046Ha -510.4326eV
n=2 L=0 occ= 2.00 e= -0.871142Ha -23.7050eV
n=2 L=1 occ= 4.00 e= -0.338180Ha -9.2023eV
n=2 L=0 occ= 0.00 e= -2.130079Ha -57.9624eV
n=2 L=1 occ= 0.00 e= -1.593478Ha -43.3608eV
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
Symmetry orbitals
n norb representation
1 61 a
total number of valence orbitals: 61
molecule charge= 0.0 active electron number= 32.0
including core= 32.0 (without charge= 32.0)
Integration points and checksum: 10291 31.999988 302
extra disk use on option Direct_scf off= 7.1Mbytes
real array elements, matrices vectors etc: 139483 1.1Mbytes
min recommended for all-incl workspace: 456759 3.5Mbytes
total reserved : 1223735 9.3Mbytes
integer array elements : 42578 0.2Mbytes
++ Entering Scf Section ++
Total Energy Binding E Cnvgnce Time Iter
Ef -279.123565Ha -0.9359916Ha 2.00E-01 0.129m 1
Ef -279.047137Ha -0.8595635Ha 1.11E-01 0.191m 2
Ef -279.029973Ha -0.8423997Ha 4.44E-02 0.253m 3
Ef -279.031537Ha -0.8439635Ha 5.31E-02 0.315m 4
Ef -279.025995Ha -0.8384212Ha 2.57E-02 0.378m 5
Ef -279.024510Ha -0.8369366Ha 7.54E-03 0.440m 6
Ef -279.024400Ha -0.8368266Ha 2.60E-03 0.502m 7
Ef -279.024374Ha -0.8367997Ha 5.00E-04 0.564m 8
Ef -279.024379Ha -0.8368049Ha 5.18E-04 0.627m 9
Ef -279.024374Ha -0.8368003Ha 5.52E-05 0.689m 10
Ef -279.024374Ha -0.8368006Ha 1.13E-04 0.751m 11
Ef -279.024374Ha -0.8368006Ha 2.26E-05 0.813m 12
Ef -279.024374Ha -0.8368006Ha 1.03E-05 0.875m 13
Ef -279.024374Ha -0.8368006Ha 9.14E-06 0.938m 14
Ef -279.024374Ha -0.8368006Ha 5.21E-07 1.000m 15
Energy of Highest Occupied Molecular Orbital -0.29446Ha -8.013eV
state eigenvalue occupation
(au) (ev)
1 + 1 a -18.708054 -509.072 2.000
2 + 2 a -18.683379 -508.401 2.000
3 + 3 a -18.683205 -508.396 2.000
4 + 4 a -14.160336 -385.323 2.000
5 + 5 a -1.218189 -33.149 2.000
6 + 6 a -1.045242 -28.442 2.000
7 + 7 a -1.008714 -27.449 2.000
8 + 8 a -0.658328 -17.914 2.000
9 + 9 a -0.556213 -15.135 2.000
10 + 10 a -0.551103 -14.996 2.000
11 + 11 a -0.514117 -13.990 2.000
12 + 12 a -0.447541 -12.178 2.000
13 + 13 a -0.344980 -9.387 2.000
14 + 14 a -0.333830 -9.084 2.000
15 + 15 a -0.331995 -9.034 2.000
16 + 16 a -0.294459 -8.013 2.000
17 + 17 a -0.128907 -3.508 0.000
18 + 18 a -0.021764 -0.592 0.000
19 + 19 a 0.001789 0.049 0.000
Orbital occupation is:
16 a (2)
Total number electrons: 32.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000011 -0.000146 0.000000
df O 2.351669 0.620569 0.000000 -0.000076 -0.000004 0.000000
df O -1.282826 -1.439774 0.000000 0.000000 -0.000059 0.000000
df O -1.223017 2.686234 0.000000 -0.000022 0.000333 0.000000
df H 0.077518 -2.708565 0.000000 0.000086 -0.000124 0.000000
df binding energy -0.8368006Ha -22.77051eV -525.111kcal/mol
Total Energy Binding E Time Iter
Ef -279.024374Ha -0.8368006Ha 1.350m 16
++ Entering Vibrations Section ++
symmetry unique atoms: 1 2 3 4 5
dipole moment vector (au): 0.16163 -0.90726 0.00000
dipole magnitude: 0.92154 au 2.3423 debye
Harmonic frequencies will be computed by finite differences.
Number of displacements per atom is: 2
Step size for finite differences is: 0.010000 Bohrs
finite difference step for: atom 1 coordinate 1 step 1
Integration points and checksum: 10291 31.999989 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024336Ha -0.8367625Ha 2.28E-03 1.5m 1
Ef -279.024329Ha -0.8367549Ha 9.50E-04 1.6m 2
Ef -279.024333Ha -0.8367591Ha 1.40E-03 1.7m 3
Ef -279.024328Ha -0.8367543Ha 5.24E-04 1.7m 4
Ef -279.024328Ha -0.8367541Ha 1.28E-04 1.8m 5
Ef -279.024328Ha -0.8367538Ha 4.09E-05 1.8m 6
Ef -279.024328Ha -0.8367540Ha 1.81E-05 1.9m 7
Ef -279.024328Ha -0.8367539Ha 3.24E-06 2.0m 8
Ef -279.024328Ha -0.8367539Ha 1.44E-06 2.0m 9
Ef -279.024328Ha -0.8367539Ha 3.94E-06 2.1m 10
Ef -279.024328Ha -0.8367539Ha 1.22E-06 2.2m 11
Ef -279.024328Ha -0.8367539Ha 2.79E-07 2.2m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.086657 0.841537 0.000000 0.009670 -0.003052 0.000000
df O 2.351669 0.620569 0.000000 -0.005801 0.000304 0.000000
df O -1.282826 -1.439774 0.000000 -0.001312 -0.000176 0.000000
df O -1.223017 2.686234 0.000000 -0.002947 0.002677 0.000000
df H 0.077518 -2.708565 0.000000 0.000390 0.000248 0.000000
df binding energy -0.8367539Ha -22.76924eV -525.082kcal/mol
Ef -279.024328Ha -0.8367539Ha 2.6m 13
dipole moment vector (au): 0.18204 -0.90696 0.00000
dipole magnitude: 0.92505 au 2.3513 debye
finite difference step for: atom 1 coordinate 1 step 2
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024366Ha -0.8367922Ha 4.56E-03 2.7m 1
Ef -279.024336Ha -0.8367623Ha 1.89E-03 2.8m 2
Ef -279.024344Ha -0.8367698Ha 2.80E-03 2.9m 3
Ef -279.024329Ha -0.8367550Ha 1.00E-03 2.9m 4
Ef -279.024326Ha -0.8367520Ha 2.59E-04 3.0m 5
Ef -279.024326Ha -0.8367524Ha 8.05E-05 3.1m 6
Ef -279.024326Ha -0.8367518Ha 3.63E-05 3.1m 7
Ef -279.024326Ha -0.8367520Ha 6.09E-06 3.2m 8
Ef -279.024326Ha -0.8367520Ha 2.88E-06 3.2m 9
Ef -279.024326Ha -0.8367520Ha 7.49E-06 3.3m 10
Ef -279.024326Ha -0.8367520Ha 2.25E-06 3.4m 11
Ef -279.024326Ha -0.8367520Ha 5.79E-07 3.4m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.066657 0.841537 0.000000 -0.009446 0.002796 0.000000
df O 2.351669 0.620569 0.000000 0.005393 -0.000279 0.000000
df O -1.282826 -1.439774 0.000000 0.001331 0.000072 0.000000
df O -1.223017 2.686234 0.000000 0.002941 -0.002091 0.000000
df H 0.077518 -2.708565 0.000000 -0.000219 -0.000498 0.000000
df binding energy -0.8367520Ha -22.76919eV -525.080kcal/mol
Ef -279.024326Ha -0.8367520Ha 3.8m 13
dipole moment vector (au): 0.14132 -0.90750 0.00000
dipole magnitude: 0.91844 au 2.3345 debye
finite difference step for: atom 1 coordinate 2 step 1
Integration points and checksum: 10291 31.999990 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024347Ha -0.8367735Ha 2.16E-03 4.0m 1
Ef -279.024343Ha -0.8367692Ha 1.13E-03 4.0m 2
Ef -279.024352Ha -0.8367787Ha 1.91E-03 4.1m 3
Ef -279.024346Ha -0.8367718Ha 8.99E-04 4.1m 4
Ef -279.024345Ha -0.8367709Ha 1.48E-04 4.2m 5
Ef -279.024344Ha -0.8367703Ha 5.93E-05 4.3m 6
Ef -279.024345Ha -0.8367707Ha 3.30E-05 4.3m 7
Ef -279.024344Ha -0.8367705Ha 5.10E-06 4.4m 8
Ef -279.024344Ha -0.8367706Ha 4.11E-06 4.4m 9
Ef -279.024344Ha -0.8367706Ha 3.78E-06 4.5m 10
Ef -279.024344Ha -0.8367706Ha 2.84E-06 4.6m 11
Ef -279.024344Ha -0.8367706Ha 6.51E-07 4.6m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.851537 0.000000 -0.002985 0.007212 0.000000
df O 2.351669 0.620569 0.000000 0.000350 -0.001401 0.000000
df O -1.282826 -1.439774 0.000000 0.000292 -0.000904 0.000000
df O -1.223017 2.686234 0.000000 0.002378 -0.004350 0.000000
df H 0.077518 -2.708565 0.000000 -0.000035 -0.000556 0.000000
df binding energy -0.8367706Ha -22.76970eV -525.092kcal/mol
Ef -279.024344Ha -0.8367706Ha 5.0m 13
dipole moment vector (au): 0.16141 -0.88536 0.00000
dipole magnitude: 0.89995 au 2.2875 debye
finite difference step for: atom 1 coordinate 2 step 2
Integration points and checksum: 10291 31.999987 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024363Ha -0.8367890Ha 3.42E-03 5.2m 1
Ef -279.024344Ha -0.8367703Ha 1.70E-03 5.2m 2
Ef -279.024353Ha -0.8367791Ha 2.92E-03 5.3m 3
Ef -279.024336Ha -0.8367626Ha 1.28E-03 5.4m 4
Ef -279.024331Ha -0.8367572Ha 2.24E-04 5.4m 5
Ef -279.024332Ha -0.8367577Ha 5.55E-05 5.5m 6
Ef -279.024331Ha -0.8367573Ha 5.61E-05 5.5m 7
Ef -279.024331Ha -0.8367576Ha 6.86E-06 5.6m 8
Ef -279.024331Ha -0.8367575Ha 4.81E-06 5.7m 9
Ef -279.024331Ha -0.8367575Ha 6.89E-06 5.7m 10
Ef -279.024331Ha -0.8367575Ha 3.49E-06 5.8m 11
Ef -279.024331Ha -0.8367575Ha 6.38E-07 5.8m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.831537 0.000000 0.002859 -0.007410 0.000000
df O 2.351669 0.620569 0.000000 -0.000493 0.001387 0.000000
df O -1.282826 -1.439774 0.000000 -0.000275 0.000829 0.000000
df O -1.223017 2.686234 0.000000 -0.002302 0.004874 0.000000
df H 0.077518 -2.708565 0.000000 0.000211 0.000319 0.000000
df binding energy -0.8367575Ha -22.76934eV -525.084kcal/mol
Ef -279.024331Ha -0.8367575Ha 6.2m 13
dipole moment vector (au): 0.16182 -0.92901 0.00000
dipole magnitude: 0.94299 au 2.3969 debye
finite difference step for: atom 1 coordinate 3 step 1
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024364Ha -0.8367899Ha 1.90E-03 6.4m 1
Ef -279.024361Ha -0.8367874Ha 1.07E-03 6.4m 2
Ef -279.024368Ha -0.8367944Ha 1.79E-03 6.5m 3
Ef -279.024363Ha -0.8367892Ha 7.33E-04 6.6m 4
Ef -279.024363Ha -0.8367887Ha 1.19E-04 6.6m 5
Ef -279.024362Ha -0.8367883Ha 2.94E-05 6.7m 6
Ef -279.024362Ha -0.8367886Ha 3.11E-05 6.7m 7
Ef -279.024362Ha -0.8367884Ha 3.55E-06 6.8m 8
Ef -279.024362Ha -0.8367884Ha 1.99E-06 6.9m 9
Ef -279.024362Ha -0.8367884Ha 4.13E-06 6.9m 10
Ef -279.024362Ha -0.8367884Ha 1.94E-06 7.0m 11
Ef -279.024362Ha -0.8367884Ha 3.22E-07 7.1m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.010000 0.000008 -0.000153 0.002421
df O 2.351669 0.620569 0.000000 -0.000069 -0.000005 -0.000874
df O -1.282826 -1.439774 0.000000 0.000001 -0.000059 -0.000617
df O -1.223017 2.686234 0.000000 -0.000026 0.000339 -0.000905
df H 0.077518 -2.708565 0.000000 0.000086 -0.000124 -0.000024
df binding energy -0.8367884Ha -22.77018eV -525.103kcal/mol
Ef -279.024362Ha -0.8367884Ha 7.4m 13
dipole moment vector (au): 0.16163 -0.90725 0.00283
dipole magnitude: 0.92154 au 2.3423 debye
finite difference step for: atom 1 coordinate 3 step 2
using symmetry related derivatives, trans 2 atom 1 step 0.000 0.000 0.010
finite difference step for: atom 2 coordinate 1 step 1
Integration points and checksum: 10291 31.999991 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024337Ha -0.8367629Ha 1.54E-03 7.6m 1
Ef -279.024333Ha -0.8367593Ha 9.49E-04 7.7m 2
Ef -279.024332Ha -0.8367579Ha 1.50E-03 7.7m 3
Ef -279.024328Ha -0.8367547Ha 5.10E-04 7.8m 4
Ef -279.024329Ha -0.8367548Ha 1.61E-04 7.8m 5
Ef -279.024328Ha -0.8367544Ha 5.29E-05 7.9m 6
Ef -279.024328Ha -0.8367539Ha 5.49E-05 8.0m 7
Ef -279.024328Ha -0.8367543Ha 3.80E-06 8.0m 8
Ef -279.024328Ha -0.8367542Ha 2.43E-06 8.1m 9
Ef -279.024328Ha -0.8367543Ha 3.49E-06 8.1m 10
Ef -279.024328Ha -0.8367543Ha 1.90E-06 8.2m 11
Ef -279.024328Ha -0.8367543Ha 6.15E-07 8.3m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 -0.005455 0.000253 0.000000
df O 2.361669 0.620569 0.000000 0.006857 -0.000457 0.000000
df O -1.282826 -1.439774 0.000000 -0.000645 -0.000545 0.000000
df O -1.223017 2.686234 0.000000 -0.000739 0.000845 0.000000
df H 0.077518 -2.708565 0.000000 -0.000018 -0.000096 0.000000
df binding energy -0.8367543Ha -22.76925eV -525.082kcal/mol
Ef -279.024328Ha -0.8367543Ha 8.7m 13
dipole moment vector (au): 0.15005 -0.90709 0.00000
dipole magnitude: 0.91941 au 2.3369 debye
finite difference step for: atom 2 coordinate 1 step 2
Integration points and checksum: 10291 31.999986 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024356Ha -0.8367821Ha 2.55E-03 8.8m 1
Ef -279.024347Ha -0.8367736Ha 1.39E-03 8.9m 2
Ef -279.024362Ha -0.8367884Ha 2.02E-03 9.0m 3
Ef -279.024353Ha -0.8367792Ha 8.74E-04 9.0m 4
Ef -279.024350Ha -0.8367758Ha 3.04E-04 9.1m 5
Ef -279.024350Ha -0.8367760Ha 9.94E-05 9.2m 6
Ef -279.024351Ha -0.8367770Ha 9.68E-05 9.2m 7
Ef -279.024350Ha -0.8367763Ha 5.37E-06 9.3m 8
Ef -279.024350Ha -0.8367764Ha 3.34E-06 9.3m 9
Ef -279.024350Ha -0.8367764Ha 3.77E-06 9.4m 10
Ef -279.024350Ha -0.8367764Ha 2.23E-06 9.5m 11
Ef -279.024350Ha -0.8367764Ha 9.04E-07 9.5m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.005734 -0.000578 0.000000
df O 2.341669 0.620569 0.000000 -0.007286 0.000480 0.000000
df O -1.282826 -1.439774 0.000000 0.000656 0.000433 0.000000
df O -1.223017 2.686234 0.000000 0.000705 -0.000184 0.000000
df H 0.077518 -2.708565 0.000000 0.000191 -0.000151 0.000000
df binding energy -0.8367764Ha -22.76985eV -525.096kcal/mol
Ef -279.024350Ha -0.8367764Ha 9.9m 13
dipole moment vector (au): 0.17332 -0.90742 0.00000
dipole magnitude: 0.92383 au 2.3482 debye
finite difference step for: atom 2 coordinate 2 step 1
Integration points and checksum: 10291 31.999989 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024376Ha -0.8368025Ha 1.35E-03 10.1m 1
Ef -279.024373Ha -0.8367992Ha 7.95E-04 10.1m 2
Ef -279.024372Ha -0.8367980Ha 1.20E-03 10.2m 3
Ef -279.024370Ha -0.8367965Ha 5.92E-04 10.2m 4
Ef -279.024369Ha -0.8367956Ha 1.50E-04 10.3m 5
Ef -279.024369Ha -0.8367955Ha 4.74E-05 10.4m 6
Ef -279.024369Ha -0.8367951Ha 4.52E-05 10.4m 7
Ef -279.024369Ha -0.8367954Ha 3.30E-06 10.5m 8
Ef -279.024369Ha -0.8367954Ha 2.51E-06 10.6m 9
Ef -279.024369Ha -0.8367954Ha 2.44E-06 10.6m 10
Ef -279.024369Ha -0.8367954Ha 1.71E-06 10.7m 11
Ef -279.024369Ha -0.8367954Ha 6.34E-07 10.7m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000303 -0.001543 0.000000
df O 2.351669 0.630569 0.000000 -0.000547 0.001313 0.000000
df O -1.282826 -1.439774 0.000000 -0.000633 -0.000071 0.000000
df O -1.223017 2.686234 0.000000 0.000784 0.000339 0.000000
df H 0.077518 -2.708565 0.000000 0.000093 -0.000038 0.000000
df binding energy -0.8367954Ha -22.77037eV -525.108kcal/mol
Ef -279.024369Ha -0.8367954Ha 11.1m 13
dipole moment vector (au): 0.16244 -0.91219 0.00000
dipole magnitude: 0.92654 au 2.3551 debye
finite difference step for: atom 2 coordinate 2 step 2
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024371Ha -0.8367969Ha 1.36E-03 11.3m 1
Ef -279.024369Ha -0.8367956Ha 9.09E-04 11.3m 2
Ef -279.024369Ha -0.8367948Ha 1.52E-03 11.4m 3
Ef -279.024366Ha -0.8367925Ha 5.55E-04 11.4m 4
Ef -279.024367Ha -0.8367928Ha 6.65E-05 11.5m 5
Ef -279.024366Ha -0.8367926Ha 3.16E-05 11.6m 6
Ef -279.024366Ha -0.8367923Ha 2.30E-05 11.6m 7
Ef -279.024366Ha -0.8367925Ha 3.69E-06 11.7m 8
Ef -279.024366Ha -0.8367925Ha 1.53E-06 11.8m 9
Ef -279.024366Ha -0.8367925Ha 3.76E-06 11.8m 10
Ef -279.024366Ha -0.8367925Ha 1.51E-06 11.9m 11
Ef -279.024366Ha -0.8367925Ha 3.25E-07 11.9m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 -0.000293 0.001257 0.000000
df O 2.351669 0.610569 0.000000 0.000398 -0.001326 0.000000
df O -1.282826 -1.439774 0.000000 0.000638 -0.000049 0.000000
df O -1.223017 2.686234 0.000000 -0.000823 0.000328 0.000000
df H 0.077518 -2.708565 0.000000 0.000079 -0.000209 0.000000
df binding energy -0.8367925Ha -22.77029eV -525.106kcal/mol
Ef -279.024366Ha -0.8367925Ha 12.3m 13
dipole moment vector (au): 0.16078 -0.90232 0.00000
dipole magnitude: 0.91653 au 2.3296 debye
finite difference step for: atom 2 coordinate 3 step 1
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024373Ha -0.8367990Ha 7.89E-04 12.5m 1
Ef -279.024372Ha -0.8367984Ha 5.45E-04 12.5m 2
Ef -279.024376Ha -0.8368026Ha 9.12E-04 12.6m 3
Ef -279.024373Ha -0.8367995Ha 2.85E-04 12.6m 4
Ef -279.024373Ha -0.8367988Ha 4.75E-05 12.7m 5
Ef -279.024373Ha -0.8367989Ha 1.76E-05 12.8m 6
Ef -279.024373Ha -0.8367991Ha 1.50E-05 12.8m 7
Ef -279.024373Ha -0.8367990Ha 2.03E-06 12.9m 8
Ef -279.024373Ha -0.8367990Ha 1.14E-06 13.0m 9
Ef -279.024373Ha -0.8367990Ha 2.09E-06 13.0m 10
Ef -279.024373Ha -0.8367990Ha 9.66E-07 13.1m 11
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000000 -0.000145 -0.000875
df O 2.351669 0.620569 0.010000 -0.000063 -0.000005 0.000317
df O -1.282826 -1.439774 0.000000 -0.000001 -0.000060 0.000265
df O -1.223017 2.686234 0.000000 -0.000023 0.000333 0.000318
df H 0.077518 -2.708565 0.000000 0.000086 -0.000124 -0.000026
df binding energy -0.8367990Ha -22.77047eV -525.110kcal/mol
Ef -279.024373Ha -0.8367990Ha 13.4m 12
dipole moment vector (au): 0.16161 -0.90726 -0.00197
dipole magnitude: 0.92154 au 2.3423 debye
finite difference step for: atom 2 coordinate 3 step 2
using symmetry related derivatives, trans 2 atom 2 step 0.000 0.000 0.010
finite difference step for: atom 3 coordinate 1 step 1
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024357Ha -0.8367837Ha 1.20E-03 13.6m 1
Ef -279.024356Ha -0.8367822Ha 5.57E-04 13.7m 2
Ef -279.024358Ha -0.8367847Ha 7.57E-04 13.7m 3
Ef -279.024356Ha -0.8367825Ha 5.42E-04 13.8m 4
Ef -279.024355Ha -0.8367817Ha 1.24E-04 13.9m 5
Ef -279.024356Ha -0.8367825Ha 3.64E-05 13.9m 6
Ef -279.024356Ha -0.8367823Ha 2.23E-05 14.0m 7
Ef -279.024356Ha -0.8367823Ha 2.15E-06 14.0m 8
Ef -279.024356Ha -0.8367823Ha 3.20E-06 14.1m 9
Ef -279.024356Ha -0.8367823Ha 1.97E-06 14.2m 10
Ef -279.024356Ha -0.8367823Ha 1.05E-06 14.2m 11
Ef -279.024356Ha -0.8367823Ha 4.55E-07 14.3m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 -0.001321 0.000139 0.000000
df O 2.351669 0.620569 0.000000 -0.000728 -0.000645 0.000000
df O -1.272826 -1.439774 0.000000 0.004585 -0.001752 0.000000
df O -1.223017 2.686234 0.000000 0.000264 0.000613 0.000000
df H 0.077518 -2.708565 0.000000 -0.002801 0.001645 0.000000
df binding energy -0.8367823Ha -22.77001eV -525.099kcal/mol
Ef -279.024356Ha -0.8367823Ha 14.6m 13
dipole moment vector (au): 0.15735 -0.91068 0.00000
dipole magnitude: 0.92417 au 2.3490 debye
finite difference step for: atom 3 coordinate 1 step 2
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024360Ha -0.8367865Ha 2.28E-03 14.8m 1
Ef -279.024350Ha -0.8367760Ha 9.35E-04 14.9m 2
Ef -279.024349Ha -0.8367750Ha 1.32E-03 14.9m 3
Ef -279.024350Ha -0.8367758Ha 8.78E-04 15.0m 4
Ef -279.024349Ha -0.8367749Ha 2.41E-04 15.1m 5
Ef -279.024347Ha -0.8367731Ha 6.39E-05 15.1m 6
Ef -279.024347Ha -0.8367734Ha 4.34E-05 15.2m 7
Ef -279.024347Ha -0.8367734Ha 2.75E-06 15.2m 8
Ef -279.024347Ha -0.8367734Ha 3.01E-06 15.3m 9
Ef -279.024347Ha -0.8367734Ha 2.15E-06 15.4m 10
Ef -279.024347Ha -0.8367734Ha 1.00E-06 15.4m 11
Ef -279.024347Ha -0.8367734Ha 5.21E-07 15.5m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.001332 -0.000437 0.000000
df O 2.351669 0.620569 0.000000 0.000565 0.000627 0.000000
df O -1.292826 -1.439774 0.000000 -0.004505 0.001574 0.000000
df O -1.223017 2.686234 0.000000 -0.000308 0.000055 0.000000
df H 0.077518 -2.708565 0.000000 0.002916 -0.001819 0.000000
df binding energy -0.8367734Ha -22.76977eV -525.094kcal/mol
Ef -279.024347Ha -0.8367734Ha 15.8m 13
dipole moment vector (au): 0.16592 -0.90379 0.00000
dipole magnitude: 0.91890 au 2.3356 debye
finite difference step for: atom 3 coordinate 2 step 1
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024358Ha -0.8367838Ha 9.01E-04 16.0m 1
Ef -279.024356Ha -0.8367826Ha 5.41E-04 16.1m 2
Ef -279.024357Ha -0.8367837Ha 9.30E-04 16.1m 3
Ef -279.024355Ha -0.8367812Ha 3.56E-04 16.2m 4
Ef -279.024354Ha -0.8367803Ha 1.37E-04 16.3m 5
Ef -279.024355Ha -0.8367808Ha 1.87E-05 16.3m 6
Ef -279.024355Ha -0.8367808Ha 8.12E-06 16.4m 7
Ef -279.024355Ha -0.8367808Ha 4.27E-06 16.4m 8
Ef -279.024355Ha -0.8367808Ha 2.33E-06 16.5m 9
Ef -279.024355Ha -0.8367808Ha 1.00E-06 16.6m 10
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 -0.000123 -0.001028 0.000000
df O 2.351669 0.620569 0.000000 -0.000568 -0.000016 0.000000
df O -1.282826 -1.429774 0.000000 -0.001612 0.003970 0.000000
df O -1.223017 2.686234 0.000000 -0.000027 -0.000652 0.000000
df H 0.077518 -2.708565 0.000000 0.002331 -0.002274 0.000000
df binding energy -0.8367808Ha -22.76997eV -525.098kcal/mol
Ef -279.024355Ha -0.8367808Ha 16.9m 11
dipole moment vector (au): 0.15769 -0.91892 0.00000
dipole magnitude: 0.93235 au 2.3698 debye
finite difference step for: atom 3 coordinate 2 step 2
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024354Ha -0.8367805Ha 1.31E-03 17.1m 1
Ef -279.024352Ha -0.8367783Ha 7.39E-04 17.2m 2
Ef -279.024356Ha -0.8367822Ha 6.10E-04 17.2m 3
Ef -279.024355Ha -0.8367807Ha 8.71E-04 17.3m 4
Ef -279.024354Ha -0.8367800Ha 1.73E-04 17.3m 5
Ef -279.024355Ha -0.8367807Ha 9.93E-05 17.4m 6
Ef -279.024354Ha -0.8367801Ha 2.06E-05 17.5m 7
Ef -279.024354Ha -0.8367802Ha 5.51E-06 17.5m 8
Ef -279.024354Ha -0.8367802Ha 1.87E-06 17.6m 9
Ef -279.024354Ha -0.8367802Ha 1.23E-06 17.6m 10
Ef -279.024354Ha -0.8367802Ha 9.96E-07 17.7m 11
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000123 0.000698 0.000000
df O 2.351669 0.620569 0.000000 0.000414 0.000010 0.000000
df O -1.282826 -1.449774 0.000000 0.001708 -0.004070 0.000000
df O -1.223017 2.686234 0.000000 -0.000016 0.001301 0.000000
df H 0.077518 -2.708565 0.000000 -0.002230 0.002061 0.000000
df binding energy -0.8367802Ha -22.76996eV -525.098kcal/mol
Ef -279.024354Ha -0.8367802Ha 18.1m 12
dipole moment vector (au): 0.16557 -0.89556 0.00000
dipole magnitude: 0.91073 au 2.3149 debye
finite difference step for: atom 3 coordinate 3 step 1
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024378Ha -0.8368038Ha 7.90E-04 18.2m 1
Ef -279.024375Ha -0.8368015Ha 4.97E-04 18.3m 2
Ef -279.024373Ha -0.8367995Ha 4.67E-04 18.4m 3
Ef -279.024374Ha -0.8368006Ha 5.12E-04 18.4m 4
Ef -279.024373Ha -0.8367994Ha 9.08E-05 18.5m 5
Ef -279.024373Ha -0.8367990Ha 5.13E-05 18.5m 6
Ef -279.024373Ha -0.8367993Ha 1.58E-05 18.6m 7
Ef -279.024373Ha -0.8367993Ha 1.96E-06 18.7m 8
Ef -279.024373Ha -0.8367993Ha 9.68E-07 18.7m 9
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000013 -0.000146 -0.000616
df O 2.351669 0.620569 0.000000 -0.000075 -0.000003 0.000264
df O -1.282826 -1.439774 0.010000 -0.000012 -0.000054 0.000260
df O -1.223017 2.686234 0.000000 -0.000022 0.000333 0.000180
df H 0.077518 -2.708565 0.000000 0.000096 -0.000130 -0.000088
df binding energy -0.8367993Ha -22.77048eV -525.110kcal/mol
Ef -279.024373Ha -0.8367993Ha 19.1m 10
dipole moment vector (au): 0.16164 -0.90724 -0.00292
dipole magnitude: 0.92153 au 2.3423 debye
finite difference step for: atom 3 coordinate 3 step 2
using symmetry related derivatives, trans 2 atom 3 step 0.000 0.000 0.010
finite difference step for: atom 4 coordinate 1 step 1
Integration points and checksum: 10291 31.999989 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024365Ha -0.8367910Ha 1.07E-03 19.3m 1
Ef -279.024364Ha -0.8367903Ha 6.41E-04 19.3m 2
Ef -279.024369Ha -0.8367951Ha 9.95E-04 19.4m 3
Ef -279.024367Ha -0.8367937Ha 2.88E-04 19.4m 4
Ef -279.024366Ha -0.8367919Ha 8.53E-05 19.5m 5
Ef -279.024366Ha -0.8367925Ha 2.01E-05 19.6m 6
Ef -279.024366Ha -0.8367924Ha 2.52E-05 19.6m 7
Ef -279.024366Ha -0.8367924Ha 4.11E-06 19.7m 8
Ef -279.024366Ha -0.8367925Ha 1.59E-06 19.7m 9
Ef -279.024366Ha -0.8367925Ha 2.56E-06 19.8m 10
Ef -279.024366Ha -0.8367924Ha 1.02E-06 19.9m 11
Ef -279.024366Ha -0.8367925Ha 2.78E-07 19.9m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 -0.002946 0.002234 0.000000
df O 2.351669 0.620569 0.000000 -0.000805 0.000809 0.000000
df O -1.282826 -1.439774 0.000000 0.000286 -0.000067 0.000000
df O -1.213017 2.686234 0.000000 0.003393 -0.002779 0.000000
df H 0.077518 -2.708565 0.000000 0.000073 -0.000196 0.000000
df binding energy -0.8367925Ha -22.77029eV -525.106kcal/mol
Ef -279.024366Ha -0.8367925Ha 20.3m 13
dipole moment vector (au): 0.15523 -0.90397 0.00000
dipole magnitude: 0.91720 au 2.3313 debye
finite difference step for: atom 4 coordinate 1 step 2
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024363Ha -0.8367893Ha 1.97E-03 20.5m 1
Ef -279.024357Ha -0.8367828Ha 1.09E-03 20.5m 2
Ef -279.024354Ha -0.8367804Ha 1.65E-03 20.6m 3
Ef -279.024348Ha -0.8367740Ha 5.46E-04 20.6m 4
Ef -279.024350Ha -0.8367760Ha 1.66E-04 20.7m 5
Ef -279.024349Ha -0.8367747Ha 4.02E-05 20.8m 6
Ef -279.024349Ha -0.8367749Ha 5.08E-05 20.8m 7
Ef -279.024349Ha -0.8367749Ha 6.94E-06 20.9m 8
Ef -279.024349Ha -0.8367748Ha 2.58E-06 20.9m 9
Ef -279.024349Ha -0.8367748Ha 3.70E-06 21.0m 10
Ef -279.024349Ha -0.8367749Ha 1.73E-06 21.1m 11
Ef -279.024349Ha -0.8367748Ha 4.94E-07 21.1m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.002934 -0.002449 0.000000
df O 2.351669 0.620569 0.000000 0.000643 -0.000804 0.000000
df O -1.282826 -1.439774 0.000000 -0.000283 -0.000055 0.000000
df O -1.233017 2.686234 0.000000 -0.003393 0.003360 0.000000
df H 0.077518 -2.708565 0.000000 0.000098 -0.000052 0.000000
df binding energy -0.8367749Ha -22.76981eV -525.095kcal/mol
Ef -279.024349Ha -0.8367749Ha 21.5m 13
dipole moment vector (au): 0.16801 -0.91054 0.00000
dipole magnitude: 0.92591 au 2.3534 debye
finite difference step for: atom 4 coordinate 2 step 1
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024336Ha -0.8367623Ha 9.37E-04 21.7m 1
Ef -279.024335Ha -0.8367615Ha 6.35E-04 21.7m 2
Ef -279.024338Ha -0.8367639Ha 9.41E-04 21.8m 3
Ef -279.024335Ha -0.8367613Ha 3.32E-04 21.8m 4
Ef -279.024335Ha -0.8367610Ha 7.22E-05 21.9m 5
Ef -279.024335Ha -0.8367611Ha 2.35E-05 22.0m 6
Ef -279.024335Ha -0.8367609Ha 1.81E-05 22.0m 7
Ef -279.024335Ha -0.8367610Ha 2.97E-06 22.1m 8
Ef -279.024335Ha -0.8367610Ha 1.20E-06 22.1m 9
Ef -279.024335Ha -0.8367610Ha 2.18E-06 22.2m 10
Ef -279.024335Ha -0.8367610Ha 1.12E-06 22.3m 11
Ef -279.024335Ha -0.8367610Ha 2.39E-07 22.3m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.002325 -0.004683 0.000000
df O 2.351669 0.620569 0.000000 0.000439 -0.000003 0.000000
df O -1.282826 -1.439774 0.000000 0.000282 -0.001026 0.000000
df O -1.223017 2.696234 0.000000 -0.003025 0.005908 0.000000
df H 0.077518 -2.708565 0.000000 -0.000021 -0.000195 0.000000
df binding energy -0.8367610Ha -22.76944eV -525.086kcal/mol
Ef -279.024335Ha -0.8367610Ha 22.7m 13
dipole moment vector (au): 0.16509 -0.91631 0.00000
dipole magnitude: 0.93106 au 2.3665 debye
finite difference step for: atom 4 coordinate 2 step 2
Integration points and checksum: 10291 31.999989 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024361Ha -0.8367869Ha 2.14E-03 22.9m 1
Ef -279.024356Ha -0.8367817Ha 1.29E-03 22.9m 2
Ef -279.024367Ha -0.8367930Ha 1.99E-03 23.0m 3
Ef -279.024361Ha -0.8367871Ha 9.27E-04 23.0m 4
Ef -279.024357Ha -0.8367833Ha 2.53E-04 23.1m 5
Ef -279.024357Ha -0.8367833Ha 1.05E-04 23.2m 6
Ef -279.024358Ha -0.8367842Ha 8.32E-05 23.2m 7
Ef -279.024357Ha -0.8367836Ha 6.58E-06 23.3m 8
Ef -279.024357Ha -0.8367836Ha 2.34E-06 23.3m 9
Ef -279.024357Ha -0.8367836Ha 4.36E-06 23.4m 10
Ef -279.024357Ha -0.8367836Ha 1.94E-06 23.5m 11
Ef -279.024357Ha -0.8367836Ha 8.89E-07 23.5m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 -0.002423 0.004536 0.000000
df O 2.351669 0.620569 0.000000 -0.000592 -0.000008 0.000000
df O -1.282826 -1.439774 0.000000 -0.000285 0.000926 0.000000
df O -1.223017 2.676234 0.000000 0.003106 -0.005403 0.000000
df H 0.077518 -2.708565 0.000000 0.000194 -0.000050 0.000000
df binding energy -0.8367836Ha -22.77005eV -525.100kcal/mol
Ef -279.024357Ha -0.8367836Ha 23.9m 13
dipole moment vector (au): 0.15814 -0.89814 0.00000
dipole magnitude: 0.91196 au 2.3180 debye
finite difference step for: atom 4 coordinate 3 step 1
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024379Ha -0.8368052Ha 1.15E-03 24.1m 1
Ef -279.024376Ha -0.8368026Ha 7.05E-04 24.1m 2
Ef -279.024375Ha -0.8368015Ha 1.12E-03 24.2m 3
Ef -279.024373Ha -0.8367988Ha 4.82E-04 24.2m 4
Ef -279.024373Ha -0.8367991Ha 1.32E-04 24.3m 5
Ef -279.024373Ha -0.8367990Ha 5.51E-05 24.4m 6
Ef -279.024372Ha -0.8367985Ha 4.35E-05 24.4m 7
Ef -279.024373Ha -0.8367988Ha 3.68E-06 24.5m 8
Ef -279.024373Ha -0.8367988Ha 1.77E-06 24.5m 9
Ef -279.024373Ha -0.8367988Ha 3.12E-06 24.6m 10
Ef -279.024373Ha -0.8367988Ha 1.45E-06 24.7m 11
Ef -279.024373Ha -0.8367988Ha 6.09E-07 24.7m 12
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000018 -0.000156 -0.000906
df O 2.351669 0.620569 0.000000 -0.000075 -0.000005 0.000318
df O -1.282826 -1.439774 0.000000 0.000001 -0.000060 0.000181
df O -1.223017 2.686234 0.010000 -0.000030 0.000345 0.000352
df H 0.077518 -2.708565 0.000000 0.000086 -0.000124 0.000055
df binding energy -0.8367988Ha -22.77046eV -525.110kcal/mol
Ef -279.024373Ha -0.8367988Ha 25.1m 13
dipole moment vector (au): 0.16164 -0.90728 -0.00164
dipole magnitude: 0.92156 au 2.3424 debye
finite difference step for: atom 4 coordinate 3 step 2
using symmetry related derivatives, trans 2 atom 4 step 0.000 0.000 0.010
finite difference step for: atom 5 coordinate 1 step 1
Integration points and checksum: 10291 31.999986 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024361Ha -0.8367874Ha 8.49E-04 25.3m 1
Ef -279.024359Ha -0.8367853Ha 4.24E-04 25.3m 2
Ef -279.024357Ha -0.8367834Ha 3.33E-04 25.4m 3
Ef -279.024359Ha -0.8367853Ha 4.08E-04 25.4m 4
Ef -279.024358Ha -0.8367845Ha 1.05E-04 25.5m 5
Ef -279.024358Ha -0.8367839Ha 3.23E-05 25.6m 6
Ef -279.024358Ha -0.8367841Ha 1.36E-05 25.6m 7
Ef -279.024358Ha -0.8367841Ha 1.49E-06 25.7m 8
Ef -279.024358Ha -0.8367841Ha 8.04E-07 25.7m 9
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000315 -0.000264 0.000000
df O 2.351669 0.620569 0.000000 -0.000182 0.000002 0.000000
df O -1.282826 -1.439774 0.000000 -0.002828 0.002183 0.000000
df O -1.223017 2.686234 0.000000 -0.000034 0.000225 0.000000
df H 0.087518 -2.708565 0.000000 0.002729 -0.002146 0.000000
df binding energy -0.8367841Ha -22.77006eV -525.100kcal/mol
Ef -279.024358Ha -0.8367841Ha 26.1m 10
dipole moment vector (au): 0.16359 -0.90754 0.00000
dipole magnitude: 0.92216 au 2.3439 debye
finite difference step for: atom 5 coordinate 1 step 2
Integration points and checksum: 10291 31.999991 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024367Ha -0.8367931Ha 1.52E-03 26.3m 1
Ef -279.024363Ha -0.8367894Ha 6.29E-04 26.3m 2
Ef -279.024367Ha -0.8367929Ha 5.02E-04 26.4m 3
Ef -279.024364Ha -0.8367902Ha 6.70E-04 26.5m 4
Ef -279.024363Ha -0.8367896Ha 2.00E-04 26.5m 5
Ef -279.024364Ha -0.8367906Ha 4.68E-05 26.6m 6
Ef -279.024364Ha -0.8367904Ha 1.01E-05 26.6m 7
Ef -279.024364Ha -0.8367904Ha 1.22E-05 26.7m 8
Ef -279.024364Ha -0.8367904Ha 3.22E-06 26.8m 9
Ef -279.024364Ha -0.8367904Ha 2.49E-06 26.8m 10
Ef -279.024364Ha -0.8367904Ha 9.90E-08 26.9m 11
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 -0.000292 -0.000023 0.000000
df O 2.351669 0.620569 0.000000 0.000028 -0.000010 0.000000
df O -1.282826 -1.439774 0.000000 0.002886 -0.002382 0.000000
df O -1.223017 2.686234 0.000000 -0.000009 0.000441 0.000000
df H 0.067518 -2.708565 0.000000 -0.002613 0.001974 0.000000
df binding energy -0.8367904Ha -22.77023eV -525.104kcal/mol
Ef -279.024364Ha -0.8367904Ha 27.2m 12
dipole moment vector (au): 0.15968 -0.90697 0.00000
dipole magnitude: 0.92092 au 2.3408 debye
finite difference step for: atom 5 coordinate 2 step 1
Integration points and checksum: 10291 31.999986 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024366Ha -0.8367918Ha 3.03E-04 27.4m 1
Ef -279.024365Ha -0.8367912Ha 1.59E-04 27.5m 2
Ef -279.024364Ha -0.8367905Ha 1.63E-04 27.5m 3
Ef -279.024365Ha -0.8367909Ha 1.55E-04 27.6m 4
Ef -279.024365Ha -0.8367907Ha 2.92E-05 27.7m 5
Ef -279.024364Ha -0.8367906Ha 1.63E-05 27.7m 6
Ef -279.024364Ha -0.8367907Ha 1.35E-05 27.8m 7
Ef -279.024364Ha -0.8367906Ha 7.31E-07 27.8m 8
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000386 -0.000587 0.000000
df O 2.351669 0.620569 0.000000 -0.000048 0.000081 0.000000
df O -1.282826 -1.439774 0.000000 0.001760 -0.002243 0.000000
df O -1.223017 2.686234 0.000000 -0.000094 0.000260 0.000000
df H 0.077518 -2.698565 0.000000 -0.002004 0.002488 0.000000
df binding energy -0.8367906Ha -22.77024eV -525.105kcal/mol
Ef -279.024364Ha -0.8367906Ha 28.2m 9
dipole moment vector (au): 0.16146 -0.90338 0.00000
dipole magnitude: 0.91770 au 2.3326 debye
finite difference step for: atom 5 coordinate 2 step 2
Integration points and checksum: 10291 31.999990 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024364Ha -0.8367900Ha 1.27E-03 28.4m 1
Ef -279.024360Ha -0.8367862Ha 5.92E-04 28.4m 2
Ef -279.024357Ha -0.8367835Ha 4.40E-04 28.5m 3
Ef -279.024360Ha -0.8367863Ha 2.70E-04 28.6m 4
Ef -279.024358Ha -0.8367844Ha 1.37E-04 28.6m 5
Ef -279.024358Ha -0.8367844Ha 6.22E-05 28.7m 6
Ef -279.024358Ha -0.8367846Ha 2.58E-05 28.7m 7
Ef -279.024358Ha -0.8367846Ha 2.81E-06 28.8m 8
Ef -279.024358Ha -0.8367846Ha 2.58E-06 28.9m 9
Ef -279.024358Ha -0.8367846Ha 1.92E-07 28.9m 10
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 -0.000362 0.000289 0.000000
df O 2.351669 0.620569 0.000000 -0.000103 -0.000089 0.000000
df O -1.282826 -1.439774 0.000000 -0.001695 0.002091 0.000000
df O -1.223017 2.686234 0.000000 0.000051 0.000405 0.000000
df H 0.077518 -2.718565 0.000000 0.002109 -0.002695 0.000000
df binding energy -0.8367846Ha -22.77008eV -525.101kcal/mol
Ef -279.024358Ha -0.8367846Ha 29.3m 11
dipole moment vector (au): 0.16179 -0.91113 0.00000
dipole magnitude: 0.92538 au 2.3521 debye
finite difference step for: atom 5 coordinate 3 step 1
Integration points and checksum: 10291 31.999988 302
Total Energy Binding E Cnvgnce Time Iter
Ef -279.024374Ha -0.8368005Ha 6.54E-04 29.5m 1
Ef -279.024374Ha -0.8368000Ha 3.20E-04 29.5m 2
Ef -279.024375Ha -0.8368011Ha 2.39E-04 29.6m 3
Ef -279.024373Ha -0.8367993Ha 1.47E-04 29.6m 4
Ef -279.024374Ha -0.8368003Ha 7.44E-05 29.7m 5
Ef -279.024374Ha -0.8368003Ha 3.16E-05 29.8m 6
Ef -279.024374Ha -0.8368001Ha 1.44E-05 29.8m 7
Ef -279.024374Ha -0.8368001Ha 1.58E-06 29.9m 8
Ef -279.024374Ha -0.8368001Ha 1.87E-06 29.9m 9
Ef -279.024374Ha -0.8368001Ha 8.40E-08 30.0m 10
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df N 0.076657 0.841537 0.000000 0.000011 -0.000146 -0.000025
df O 2.351669 0.620569 0.000000 -0.000076 -0.000004 -0.000026
df O -1.282826 -1.439774 0.000000 -0.000008 -0.000051 -0.000088
df O -1.223017 2.686234 0.000000 -0.000022 0.000333 0.000055
df H 0.077518 -2.708565 0.010000 0.000095 -0.000132 0.000084
df binding energy -0.8368001Ha -22.77050eV -525.110kcal/mol
Ef -279.024374Ha -0.8368001Ha 30.4m 11
dipole moment vector (au): 0.16163 -0.90726 0.00370
dipole magnitude: 0.92155 au 2.3424 debye
finite difference step for: atom 5 coordinate 3 step 2
using symmetry related derivatives, trans 2 atom 5 step 0.000 0.000 0.010
Projecting translations and rotations out
vibrational frequencies, intensities
mode au_amu cm-1 km/mol
7 0.095974 493.4 132.67
8 0.112377 577.7 10.17
9 0.125292 644.1 17.78
10 0.149623 769.1 9.88
11 0.173115 889.9 198.96
12 0.250186 1286.1 77.92
13 0.263800 1356.1 285.91
14 0.348344 1790.7 399.06
15 0.702308 3610.2 113.75
Frequencies (cm-1) and normal modes
7: 493.4 8: 577.7 9: 644.1 10: 769.1 11: 889.9 12: 1286.1 13: 1356.1 14: 1790.7 15: 3610.2
N x 0.0000 -0.1553 0.0111 0.0000 -0.1638 0.0832 0.1834 0.3542 0.0002
y 0.0000 0.0637 -0.0099 0.0000 -0.2943 0.0263 0.2563 -0.2459 0.0054
z 0.0112 0.0000 0.0000 0.4648 0.0000 0.0000 0.0000 0.0000 0.0000
O x 0.0000 -0.1928 0.0360 0.0000 -0.1776 -0.1486 -0.2988 -0.1660 -0.0025
y 0.0000 -0.2004 -0.2233 0.0000 0.1721 -0.0234 -0.0043 0.0284 -0.0008
z 0.0445 0.0000 0.0000 -0.1588 0.0000 0.0000 0.0000 0.0000 0.0000
O x 0.0000 0.2487 0.1695 0.0000 0.0981 0.1767 -0.0194 -0.0512 -0.0916
y 0.0000 -0.1192 0.3580 0.0000 0.1839 0.0000 0.0065 0.0066 0.0880
z 0.1385 0.0000 0.0000 -0.1108 0.0000 0.0000 0.0000 0.0000 0.0000
O x 0.0000 0.0446 -0.2194 0.0000 0.2339 -0.0319 0.1347 -0.1346 0.0011
y 0.0000 0.2367 -0.1406 0.0000 -0.0840 0.0868 -0.2580 0.1714 -0.0027
z -0.0670 0.0000 0.0000 -0.1621 0.0000 0.0000 0.0000 0.0000 0.0000
H x 0.0000 0.1785 0.0143 0.0000 -0.0041 -0.2952 0.0472 0.0811 0.3696
y 0.0000 0.0927 0.0601 0.0000 0.0136 -0.3505 0.0639 0.0947 -0.3567
z -0.5042 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0000
*****************************************
Dipole derivatives wrt normal modes
mode dMu/dmode [a.u.]
7: 0.0000 0.0000 -0.3680
8: -0.0021 0.1019 0.0000
9: -0.0715 -0.1142 0.0000
10: 0.0000 0.0000 0.1004
11: -0.2014 -0.4032 0.0000
12: 0.0565 -0.2763 0.0000
13: 0.2852 0.4589 0.0000
14: 0.5638 -0.2991 0.0000
15: 0.1497 -0.3061 0.0000
Zero point vibrational energy: 16.322025 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Zero point vibrational energy: 16.322 kcal/mol
Atom 1 Element N Has Mass 14.00670
Atom 2 Element O Has Mass 15.99940
Atom 3 Element O Has Mass 15.99940
Atom 4 Element O Has Mass 15.99940
Atom 5 Element H Has Mass 1.00790
Molecular Mass: 63.012800 amu
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 138.45050 148.39414 286.84464
X -0.18852 -0.98207 0.00000
Y -0.98207 0.18852 0.00000
Z 0.00000 0.00000 1.00000
Rotational Symmetry Number is 1
The Molecule is an Asymmetric Top
Symmetry Point Group cs
H,Trans: 0.889 kcal/mol
H,Rot : 0.889 kcal/mol
H,pV : 0.592 kcal/mol
H,Vib - ZPVE: 0.442 kcal/mol
S,Trans: 38.341 cal/mol.K
S,Rot : 23.292 cal/mol.K with Symmetry Number: 1
S,Vib : 1.978 cal/mol.K
C,Trans: 4.968 cal/mol.K
C,Rot : 2.981 cal/mol.K
C,Vib : 4.805 cal/mol.K
===================================
H,Total - ZPVE: 2.812 kcal/mol
S,Total: 63.611 cal/mol.K
C,Total (p): 12.754 cal/mol.K
G,Total: -16.153 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES AT TEMPERATURE, T (K)
T Entropy Heat_Capacity Enthalpy Free_Energy
(K) S (cal/mol.K) Cp H (kcal/mol) G
(ZPVE is included)
________________________________________________________________
1 100.00 52.970 8.086 17.118 11.821
2 125.00 54.803 8.379 17.324 10.473
3 150.00 56.369 8.845 17.539 9.083
4 175.00 57.776 9.435 17.767 7.656
5 200.00 59.078 10.096 18.011 6.195
6 225.00 60.307 10.785 18.272 4.703
7 250.00 61.479 11.475 18.550 3.180
8 275.00 62.605 12.150 18.846 1.629
9 300.00 63.690 12.801 19.158 0.051
10 325.00 64.740 13.423 19.485 -1.555
11 350.00 65.756 14.013 19.828 -3.186
12 375.00 66.742 14.572 20.186 -4.842
13 400.00 67.700 15.098 20.557 -6.523
14 425.00 68.630 15.594 20.941 -8.227
15 450.00 69.535 16.060 21.336 -9.954
16 475.00 70.415 16.497 21.743 -11.704
17 500.00 71.271 16.907 22.161 -13.475
18 525.00 72.106 17.291 22.588 -15.267
19 550.00 72.919 17.652 23.025 -17.080
20 575.00 73.711 17.991 23.471 -18.913
21 600.00 74.483 18.309 23.925 -20.765
22 625.00 75.237 18.608 24.386 -22.637
23 650.00 75.972 18.889 24.855 -24.527
24 675.00 76.690 19.154 25.330 -26.435
25 700.00 77.391 19.403 25.812 -28.361
26 725.00 78.076 19.639 26.300 -30.305
27 750.00 78.746 19.862 26.794 -32.265
28 775.00 79.400 20.073 27.293 -34.242
29 800.00 80.041 20.272 27.798 -36.235
30 825.00 80.668 20.462 28.307 -38.244
31 850.00 81.281 20.642 28.821 -40.268
32 875.00 81.882 20.813 29.339 -42.308
33 900.00 82.471 20.976 29.861 -44.362
34 925.00 83.048 21.132 30.388 -46.431
35 950.00 83.613 21.280 30.918 -48.515
36 975.00 84.168 21.422 31.452 -50.612
37 1000.00 84.712 21.557 31.989 -52.723
________________________________________________________________
time all done 30.36m 1821.36s
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