Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=24181
archive.emsl.pnl.gov:chemdb2/53/69/dft-b3lyp-C3H6-44397.out-2016-3-11-19:27:5
argument 1 = /home/bylaska/SNWC/tntjob_44397/dft-C3H6-44986-2016-3-12-2:27:53.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_44397
title "swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676 "
#vtag= resubmitjob:3 osmiles:CC=C:osmiles
echo
start dft-b3lyp-C3H6-44397
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -1.17418712 0.38121504 -0.14056643
C 0.31628587 0.35106414 0.00837104
C 1.04990413 -0.74468825 0.16237472
H -1.47307618 0.93816451 -1.03100191
H -1.63799830 0.88353906 0.71278043
H -1.58984945 -0.62379544 -0.20781073
H 0.81608371 1.31507216 -0.00272478
H 0.59990196 -1.72990674 0.18257115
H 2.12406586 -0.69517960 0.27631413
end
basis "ao basis" cartesian print
* library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; diagonal_hessian; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we29676
program = /home/bylaska/bin/nwchem
date = Fri Mar 11 18:27:57 2016
compiled = Thu_Dec_03_12:59:45_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27881
ga revision = 10594
input = /home/bylaska/SNWC/tntjob_44397/dft-C3H6-44986-2016-3-12-2:27:53.nw
prefix = dft-b3lyp-C3H6-44397.
data base = /home/bylaska/SNWC/tntjob_44397/dft-b3lyp-C3H6-44397.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_44397
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
-----------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17381816 0.38065506 -0.14519994
2 C 6.0000 0.31665483 0.35050416 0.00373753
3 C 6.0000 1.05027309 -0.74524823 0.15774121
4 H 1.0000 -1.47270722 0.93760453 -1.03563542
5 H 1.0000 -1.63762934 0.88297908 0.70814692
6 H 1.0000 -1.58948049 -0.62435542 -0.21244424
7 H 1.0000 0.81645267 1.31451218 -0.00735829
8 H 1.0000 0.60027092 -1.73046672 0.17793764
9 H 1.0000 2.12443482 -0.69573958 0.27168062
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8663064402
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
XYZ format geometry
-------------------
9
geometry
C -1.17381816 0.38065506 -0.14519994
C 0.31665483 0.35050416 0.00373753
C 1.05027309 -0.74524823 0.15774121
H -1.47270722 0.93760453 -1.03563542
H -1.63762934 0.88297908 0.70814692
H -1.58948049 -0.62435542 -0.21244424
H 0.81645267 1.31451218 -0.00735829
H 0.60027092 -1.73046672 0.17793764
H 2.12443482 -0.69573958 0.27168062
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83119 | 1.49820
3 C | 2 C | 2.50885 | 1.32762
4 H | 1 C | 2.06353 | 1.09197
5 H | 1 C | 2.06634 | 1.09346
6 H | 1 C | 2.05915 | 1.08965
7 H | 2 C | 2.05210 | 1.08592
8 H | 3 C | 2.04716 | 1.08331
9 H | 3 C | 2.04340 | 1.08132
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.32
2 C | 1 C | 5 H | 110.71
2 C | 1 C | 6 H | 111.53
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.40
5 H | 1 C | 6 H | 108.06
1 C | 2 C | 3 C | 125.30
1 C | 2 C | 7 H | 116.04
3 C | 2 C | 7 H | 118.66
2 C | 3 C | 8 H | 121.55
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.89
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17381816 0.38065506 -0.14519994
2 C 6.0000 0.31665483 0.35050416 0.00373753
3 C 6.0000 1.05027309 -0.74524823 0.15774121
4 H 1.0000 -1.47270722 0.93760453 -1.03563542
5 H 1.0000 -1.63762934 0.88297908 0.70814692
6 H 1.0000 -1.58948049 -0.62435542 -0.21244424
7 H 1.0000 0.81645267 1.31451218 -0.00735829
8 H 1.0000 0.60027092 -1.73046672 0.17793764
9 H 1.0000 2.12443482 -0.69573958 0.27168062
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8663064402
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -116.00626261
Non-variational initial energy
------------------------------
Total energy = -117.973455
1-e energy = -293.587568
2-e energy = 104.747806
HOMO = -0.322620
LUMO = 0.001717
Time after variat. SCF: 0.7
Time prior to 1st pass: 0.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231804
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9182686864 -1.89D+02 3.36D-03 5.30D-01 2.9
d= 0,ls=0.0,diis 2 -117.9500739040 -3.18D-02 1.26D-03 2.29D-02 5.1
d= 0,ls=0.0,diis 3 -117.9484311164 1.64D-03 6.65D-04 3.61D-02 7.4
d= 0,ls=0.0,diis 4 -117.9528305502 -4.40D-03 1.51D-04 1.51D-03 9.4
d= 0,ls=0.0,diis 5 -117.9530087593 -1.78D-04 5.03D-05 1.20D-04 11.4
d= 0,ls=0.0,diis 6 -117.9530241048 -1.53D-05 1.19D-05 1.46D-06 13.4
Resetting Diis
d= 0,ls=0.0,diis 7 -117.9530242892 -1.84D-07 2.18D-06 7.00D-08 15.4
Total DFT energy = -117.953024289201
One electron energy = -297.148012769978
Coulomb energy = 126.837419060320
Exchange-Corr. energy = -18.508737019755
Nuclear repulsion energy = 70.866306440212
Numeric. integr. density = 23.999997755614
Total iterative time = 14.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016968D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452963 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016309D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911261D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343857 2 C s 64 0.256424 3 C s
6 0.252678 1 C s
Vector 5 Occ=2.000000D+00 E=-6.899055D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342032 1 C s 64 -0.306904 3 C s
Vector 6 Occ=2.000000D+00 E=-5.578876D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300895 2 C s 64 -0.232653 3 C s
Vector 7 Occ=2.000000D+00 E=-4.717731D-01
MO Center= 4.5D-01, -6.8D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204327 3 C px 139 0.171893 9 H s
37 0.158669 2 C py 61 0.150991 3 C px
Vector 8 Occ=2.000000D+00 E=-4.268137D-01
MO Center= 2.1D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225451 3 C py 129 -0.182055 8 H s
36 0.175147 2 C px 62 0.165795 3 C py
7 -0.160748 1 C px
Vector 9 Occ=2.000000D+00 E=-4.170525D-01
MO Center= -1.2D+00, 5.6D-01, -9.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276537 1 C pz 99 0.204930 5 H s
5 0.197147 1 C pz 89 -0.184517 4 H s
13 0.166076 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.770494D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226606 1 C py 109 -0.180421 6 H s
4 0.163352 1 C py 65 -0.152571 3 C px
12 0.150056 1 C py
Vector 11 Occ=2.000000D+00 E=-3.501334D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178702 1 C px 119 -0.176389 7 H s
36 -0.171134 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631042D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274209 3 C pz 38 0.252534 2 C pz
71 0.235660 3 C pz 42 0.210012 2 C pz
63 0.183104 3 C pz 34 0.167233 2 C pz
Vector 13 Occ=0.000000D+00 E=-4.689688D-03
MO Center= -6.1D-01, 5.3D-01, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.142586 1 C s 43 -3.696734 2 C s
72 2.445254 3 C s 44 1.834362 2 C px
121 -1.648325 7 H s 45 1.283420 2 C py
101 -1.045141 5 H s 131 -1.034000 8 H s
91 -1.023129 4 H s 111 -0.968614 6 H s
Vector 14 Occ=0.000000D+00 E= 7.385090D-04
MO Center= 5.6D-01, -3.2D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864504 2 C pz 75 -0.789905 3 C pz
72 -0.591115 3 C s 43 0.541970 2 C s
101 -0.511556 5 H s 42 0.424463 2 C pz
91 0.416633 4 H s 71 -0.356304 3 C pz
14 -0.327370 1 C s 38 0.275231 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.555791D-02
MO Center= 4.9D-01, 3.2D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.070279 1 C s 121 2.234975 7 H s
43 -1.843994 2 C s 141 1.805203 9 H s
72 -1.633794 3 C s 111 -1.635502 6 H s
45 -0.847774 2 C py 101 -0.668394 5 H s
73 -0.637129 3 C px 91 -0.621604 4 H s
Vector 16 Occ=0.000000D+00 E= 1.735109D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.983729 3 C s 43 -4.307022 2 C s
131 -2.547161 8 H s 141 -1.152727 9 H s
91 1.122537 4 H s 121 0.999261 7 H s
101 0.896417 5 H s 73 -0.521509 3 C px
45 0.491367 2 C py 15 0.481756 1 C px
Vector 17 Occ=0.000000D+00 E= 3.507427D-02
MO Center= -1.4D+00, 1.5D+00, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.653392 5 H s 91 -3.272947 4 H s
43 -1.788688 2 C s 72 1.772411 3 C s
17 -1.608362 1 C pz 45 0.692301 2 C py
73 -0.484153 3 C px 46 0.459947 2 C pz
111 -0.433270 6 H s 14 0.278356 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487504D-02
MO Center= 7.4D-01, -8.4D-02, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.699114 9 H s 121 5.332837 7 H s
131 4.344018 8 H s 73 3.796613 3 C px
45 -3.079565 2 C py 44 -2.874777 2 C px
74 2.287710 3 C py 43 -2.274381 2 C s
91 -1.619500 4 H s 101 -1.364430 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576673D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.561068 6 H s 131 -4.083248 8 H s
72 -3.757514 3 C s 43 3.222118 2 C s
91 -2.365307 4 H s 141 2.177040 9 H s
16 2.084573 1 C py 101 -1.838162 5 H s
74 -1.786999 3 C py 44 1.707689 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871184D-02
MO Center= -4.1D-01, 1.2D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.866114 2 C s 72 -11.091707 3 C s
14 -7.658411 1 C s 45 -4.918700 2 C py
121 4.473904 7 H s 15 -3.348325 1 C px
16 3.051603 1 C py 73 2.650926 3 C px
44 -2.518503 2 C px 101 -2.161934 5 H s
Vector 21 Occ=0.000000D+00 E= 8.761666D-02
MO Center= 5.9D-01, -4.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.596269 2 C s 72 -3.256942 3 C s
14 -2.229929 1 C s 91 -1.890055 4 H s
45 -1.518127 2 C py 101 1.411870 5 H s
121 1.132542 7 H s 73 1.115013 3 C px
75 -0.953531 3 C pz 17 -0.691541 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.271658D-02
MO Center= -7.4D-01, -1.5D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.738131 2 C s 72 -5.123233 3 C s
17 -3.809896 1 C pz 14 -2.600800 1 C s
46 2.539630 2 C pz 91 -2.370869 4 H s
45 -2.177881 2 C py 101 1.617568 5 H s
73 1.265615 3 C px 121 1.210918 7 H s
Vector 23 Occ=0.000000D+00 E= 9.857762D-02
MO Center= -3.8D-01, 1.1D+00, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.493936 2 C s 14 -17.693084 1 C s
72 -11.414125 3 C s 45 -5.741003 2 C py
73 5.769533 3 C px 44 -5.612687 2 C px
15 -5.223344 1 C px 121 5.211189 7 H s
141 -4.715642 9 H s 131 3.745272 8 H s
Vector 24 Occ=0.000000D+00 E= 1.117022D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.915024 2 C s 14 -11.742706 1 C s
44 -5.765098 2 C px 73 4.492977 3 C px
72 -4.382865 3 C s 74 -2.474489 3 C py
121 2.292858 7 H s 111 2.199640 6 H s
141 -2.039396 9 H s 15 -2.019634 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218485D-01
MO Center= -8.6D-01, 5.4D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.291075 1 C s 72 4.299335 3 C s
43 -3.693082 2 C s 111 -3.543412 6 H s
44 3.439030 2 C px 91 -2.674359 4 H s
45 2.648201 2 C py 101 -2.497697 5 H s
141 -2.266808 9 H s 121 -2.149443 7 H s
Vector 26 Occ=0.000000D+00 E= 1.378006D-01
MO Center= 3.0D-01, 1.3D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.431749 1 C s 72 -14.372115 3 C s
44 11.550702 2 C px 15 6.628182 1 C px
74 -5.859945 3 C py 121 -5.321924 7 H s
101 2.672120 5 H s 16 -2.485185 1 C py
91 2.438470 4 H s 131 -2.036345 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383055D-01
MO Center= 2.0D-01, -2.8D-01, 3.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.315284 1 C s 72 -7.294323 3 C s
43 -6.947624 2 C s 44 6.566965 2 C px
74 -5.156574 3 C py 131 -4.840558 8 H s
111 -3.623123 6 H s 15 3.129653 1 C px
121 2.966387 7 H s 16 -2.268943 1 C py
Vector 28 Occ=0.000000D+00 E= 1.450780D-01
MO Center= 2.3D-01, -3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.647441 3 C s 91 4.223964 4 H s
101 -3.406884 5 H s 131 -3.199465 8 H s
43 -2.859795 2 C s 17 2.539702 1 C pz
111 2.198829 6 H s 141 -2.080970 9 H s
68 -1.845405 3 C s 46 1.791021 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461772D-01
MO Center= 4.9D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.357159 3 C s 43 -6.352520 2 C s
131 -6.114850 8 H s 44 3.784430 2 C px
111 3.676752 6 H s 101 2.923538 5 H s
68 -2.722988 3 C s 74 -2.596183 3 C py
15 2.293004 1 C px 14 2.154079 1 C s
Vector 30 Occ=0.000000D+00 E= 1.598645D-01
MO Center= 7.4D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.449905 3 C s 45 11.111627 2 C py
73 -9.825970 3 C px 14 -9.680112 1 C s
121 -9.588674 7 H s 141 9.106909 9 H s
131 -5.932155 8 H s 43 4.156531 2 C s
15 -3.466277 1 C px 16 -3.028458 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668305D-01
MO Center= -4.4D-01, 5.2D-02, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.403249 3 C s 43 -38.485437 2 C s
45 17.164622 2 C py 44 -16.511851 2 C px
74 14.527825 3 C py 14 -12.935567 1 C s
111 -10.696820 6 H s 16 -8.267258 1 C py
131 7.472319 8 H s 15 -4.739736 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870027D-01
MO Center= -1.1D+00, 8.4D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.141610 2 C s 91 3.102636 4 H s
72 -2.711422 3 C s 90 -2.551955 4 H s
101 -2.151763 5 H s 131 1.925675 8 H s
100 1.768979 5 H s 13 -1.741880 1 C pz
73 1.534166 3 C px 111 -1.341947 6 H s
Vector 33 Occ=0.000000D+00 E= 1.974667D-01
MO Center= 5.4D-02, -9.8D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.326464 3 C s 43 -16.399095 2 C s
14 -7.717438 1 C s 73 -6.503138 3 C px
44 -6.004046 2 C px 45 4.863708 2 C py
141 4.054874 9 H s 74 3.081018 3 C py
131 -2.760587 8 H s 15 -2.510973 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083836D-01
MO Center= 1.5D-01, -2.7D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.301070 1 C s 43 -26.371279 2 C s
44 16.541397 2 C px 15 10.112177 1 C px
74 -5.468065 3 C py 131 -4.069356 8 H s
68 3.841052 3 C s 72 -3.849729 3 C s
130 -3.554268 8 H s 45 -2.017008 2 C py
Vector 35 Occ=0.000000D+00 E= 2.242639D-01
MO Center= 3.3D-01, -1.7D-03, 3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.758126 2 C s 72 -58.183000 3 C s
45 -20.649993 2 C py 14 -19.998419 1 C s
74 -10.856135 3 C py 73 6.637358 3 C px
121 6.560396 7 H s 16 5.971361 1 C py
15 -4.424355 1 C px 39 -4.418377 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612497D-01
MO Center= -4.3D-02, 2.5D-01, -6.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.758749 1 C s 44 15.350477 2 C px
72 -11.441142 3 C s 74 -6.982703 3 C py
121 -6.766657 7 H s 15 6.441723 1 C px
73 -6.325795 3 C px 131 -5.804488 8 H s
141 5.822892 9 H s 43 -5.020215 2 C s
Vector 37 Occ=0.000000D+00 E= 2.905939D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.023858 1 C s 72 -22.098154 3 C s
45 -8.696530 2 C py 10 7.808976 1 C s
73 6.971121 3 C px 100 -5.435872 5 H s
39 -5.193150 2 C s 90 -5.154312 4 H s
44 4.413367 2 C px 110 -4.434670 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502241D-01
MO Center= 3.4D-01, -1.8D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.908006 2 C s 14 19.268183 1 C s
72 16.101557 3 C s 45 13.502969 2 C py
73 -13.262156 3 C px 44 12.342149 2 C px
121 -8.808876 7 H s 141 7.264573 9 H s
131 -7.003483 8 H s 10 5.607765 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761716D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.097811 3 C s 68 8.678093 3 C s
39 -7.454122 2 C s 14 5.963763 1 C s
44 5.246741 2 C px 74 -4.418513 3 C py
43 4.322667 2 C s 41 3.909516 2 C py
70 3.900146 3 C py 45 -2.965546 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061198D-01
MO Center= 2.8D-01, -1.5D-01, 4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.518652 2 C s 68 -6.584500 3 C s
14 -5.976687 1 C s 72 -5.697804 3 C s
45 -4.169359 2 C py 44 -2.712822 2 C px
15 -2.470313 1 C px 121 2.311776 7 H s
64 2.230524 3 C s 39 -1.932806 2 C s
Vector 41 Occ=0.000000D+00 E= 4.331166D-01
MO Center= -9.4D-01, 1.5D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.623502 2 C s 14 -5.991652 1 C s
39 -3.693381 2 C s 100 2.646993 5 H s
10 -2.556253 1 C s 17 -2.452112 1 C pz
73 -2.257071 3 C px 141 2.123155 9 H s
130 -1.634067 8 H s 74 -1.606339 3 C py
Vector 42 Occ=0.000000D+00 E= 4.401248D-01
MO Center= -4.0D-01, 1.2D-01, 9.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.410751 2 C s 14 -11.406497 1 C s
72 -9.740952 3 C s 10 -5.539919 1 C s
74 -4.067699 3 C py 39 -3.231827 2 C s
131 -3.035154 8 H s 90 3.001069 4 H s
141 2.955301 9 H s 45 -2.507860 2 C py
Vector 43 Occ=0.000000D+00 E= 4.595174D-01
MO Center= 7.7D-01, 2.2D-01, 7.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.604606 1 C s 39 -6.622996 2 C s
43 3.665998 2 C s 121 -3.414964 7 H s
120 -3.343805 7 H s 44 3.117921 2 C px
10 2.449377 1 C s 45 2.291248 2 C py
72 2.084571 3 C s 140 -1.990546 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761341D-01
MO Center= -9.2D-01, 2.7D-01, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.552233 3 C s 43 9.896277 2 C s
45 -6.959592 2 C py 16 5.240335 1 C py
111 4.937855 6 H s 68 -4.702642 3 C s
74 -4.369912 3 C py 44 4.154965 2 C px
131 -3.941822 8 H s 10 -3.721050 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060765D-01
MO Center= -4.6D-01, 2.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.083085 2 C s 72 -7.073871 3 C s
10 -3.479458 1 C s 45 -1.844508 2 C py
13 1.776465 1 C pz 14 -1.727123 1 C s
90 1.463726 4 H s 39 1.293037 2 C s
91 -1.154650 4 H s 6 1.126122 1 C s
center of mass
--------------
x = 0.05166639 y = -0.00376951 z = 0.00435538
moments of inertia (a.u.)
------------------
69.561262555001 59.722024965341 -19.415264496227
59.722024965341 165.165100785093 9.939525593364
-19.415264496227 9.939525593364 218.373065553524
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138375 -0.069188 -0.069188 0.000000
1 0 1 0 0.094216 0.047108 0.047108 -0.000000
1 0 0 1 -0.011783 -0.005891 -0.005891 0.000000
2 2 0 0 -14.574992 -58.004547 -58.004547 101.434102
2 1 1 0 0.026669 17.849452 17.849452 -35.672236
2 1 0 1 0.198919 -5.980119 -5.980119 12.159158
2 0 2 0 -14.242330 -28.893878 -28.893878 43.545426
2 0 1 1 -0.148723 3.048192 3.048192 -6.245106
2 0 0 2 -16.386285 -11.765184 -11.765184 7.144083
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218195 0.719334 -0.274388 -0.000017 0.000002 -0.000697
2 C 0.598391 0.662357 0.007063 0.000105 -0.000152 -0.000137
3 C 1.984728 -1.408315 0.298088 -0.000062 0.000093 0.000145
4 H -2.783013 1.771816 -1.957067 -0.000137 0.000145 0.000347
5 H -3.094671 1.668589 1.338204 0.000105 -0.000175 0.000317
6 H -3.003683 -1.179861 -0.401461 0.000025 0.000037 -0.000073
7 H 1.542872 2.484068 -0.013905 0.000042 -0.000078 -0.000128
8 H 1.134348 -3.270108 0.336253 -0.000036 0.000081 0.000140
9 H 4.014600 -1.314757 0.513402 -0.000027 0.000047 0.000086
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.33 |
----------------------------------------
| WALL | 0.01 | 4.34 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -117.95302429 0.0D+00 0.00070 0.00019 0.00000 0.00000 25.0
ok
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Time after variat. SCF: 25.0
Time prior to 1st pass: 25.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231820
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530263212 -1.89D+02 1.60D-05 8.44D-06 27.3
d= 0,ls=0.0,diis 2 -117.9530277504 -1.43D-06 3.15D-06 1.12D-07 29.5
d= 0,ls=0.0,diis 3 -117.9530277683 -1.79D-08 1.15D-06 4.41D-08 31.8
Total DFT energy = -117.953027768280
One electron energy = -297.143497946315
Coulomb energy = 126.835280748237
Exchange-Corr. energy = -18.508596730817
Nuclear repulsion energy = 70.863786160615
Numeric. integr. density = 23.999997811035
Total iterative time = 6.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016971D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452963 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016311D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911041D-01
MO Center= 8.0D-02, 6.1D-02, 4.0D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343848 2 C s 64 0.256334 3 C s
6 0.252783 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898815D-01
MO Center= -2.6D-01, 1.3D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341961 1 C s 64 -0.306979 3 C s
Vector 6 Occ=2.000000D+00 E=-5.579045D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300907 2 C s 64 -0.232633 3 C s
Vector 7 Occ=2.000000D+00 E=-4.717344D-01
MO Center= 4.5D-01, -6.8D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204308 3 C px 139 0.171861 9 H s
37 0.158776 2 C py 61 0.150973 3 C px
Vector 8 Occ=2.000000D+00 E=-4.268199D-01
MO Center= 2.2D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225545 3 C py 129 -0.182089 8 H s
36 0.175273 2 C px 62 0.165857 3 C py
7 -0.160683 1 C px
Vector 9 Occ=2.000000D+00 E=-4.170946D-01
MO Center= -1.2D+00, 5.6D-01, -9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276446 1 C pz 99 0.205129 5 H s
5 0.197089 1 C pz 89 -0.184325 4 H s
13 0.165986 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.769639D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226633 1 C py 109 -0.180456 6 H s
4 0.163363 1 C py 65 -0.152488 3 C px
12 0.150099 1 C py
Vector 11 Occ=2.000000D+00 E=-3.501568D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178704 1 C px 119 -0.176332 7 H s
36 -0.171175 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630888D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274201 3 C pz 38 0.252609 2 C pz
71 0.235666 3 C pz 42 0.210083 2 C pz
63 0.183097 3 C pz 34 0.167283 2 C pz
Vector 13 Occ=0.000000D+00 E=-4.688999D-03
MO Center= -6.1D-01, 5.3D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.144606 1 C s 43 -3.698515 2 C s
72 2.448185 3 C s 44 1.835026 2 C px
121 -1.649577 7 H s 45 1.285003 2 C py
101 -1.041218 5 H s 131 -1.034451 8 H s
91 -1.026490 4 H s 111 -0.970118 6 H s
Vector 14 Occ=0.000000D+00 E= 7.081232D-04
MO Center= 5.6D-01, -3.2D-01, 6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864886 2 C pz 75 -0.790289 3 C pz
72 -0.567793 3 C s 43 0.514191 2 C s
101 -0.514698 5 H s 42 0.424649 2 C pz
91 0.412804 4 H s 71 -0.356462 3 C pz
14 -0.285076 1 C s 38 0.275345 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.555765D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.068419 1 C s 121 2.235948 7 H s
43 -1.838826 2 C s 141 1.804503 9 H s
72 -1.638600 3 C s 111 -1.635016 6 H s
45 -0.849717 2 C py 101 -0.668914 5 H s
73 -0.635508 3 C px 91 -0.621674 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734559D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.985196 3 C s 43 -4.309564 2 C s
131 -2.547671 8 H s 141 -1.151643 9 H s
91 1.118501 4 H s 121 0.998334 7 H s
101 0.900320 5 H s 73 -0.522677 3 C px
45 0.492687 2 C py 15 0.482194 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506557D-02
MO Center= -1.4D+00, 1.5D+00, 1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.655304 5 H s 91 -3.270602 4 H s
43 -1.777414 2 C s 72 1.759559 3 C s
17 -1.608167 1 C pz 45 0.691712 2 C py
73 -0.477632 3 C px 46 0.460174 2 C pz
111 -0.436503 6 H s 14 0.277379 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487569D-02
MO Center= 7.4D-01, -8.4D-02, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.696832 9 H s 121 5.331924 7 H s
131 4.342550 8 H s 73 3.794534 3 C px
45 -3.079679 2 C py 44 -2.871909 2 C px
43 -2.275338 2 C s 74 2.286636 3 C py
91 -1.621498 4 H s 101 -1.362668 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576680D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.561525 6 H s 131 -4.081977 8 H s
72 -3.766456 3 C s 43 3.230702 2 C s
91 -2.361692 4 H s 141 2.177004 9 H s
16 2.085179 1 C py 101 -1.842454 5 H s
74 -1.788623 3 C py 44 1.707543 2 C px
Vector 20 Occ=0.000000D+00 E= 7.872272D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.891897 2 C s 72 -11.110902 3 C s
14 -7.668497 1 C s 45 -4.928331 2 C py
121 4.479667 7 H s 15 -3.352211 1 C px
16 3.057132 1 C py 73 2.653663 3 C px
44 -2.520114 2 C px 101 -2.153598 5 H s
Vector 21 Occ=0.000000D+00 E= 8.760489D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.470141 2 C s 72 -3.177487 3 C s
14 -2.159567 1 C s 91 -1.876578 4 H s
45 -1.482439 2 C py 101 1.427823 5 H s
73 1.091862 3 C px 121 1.097031 7 H s
75 -0.958995 3 C pz 17 -0.690276 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.272893D-02
MO Center= -7.5D-01, -1.5D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.316875 2 C s 72 -4.908328 3 C s
17 -3.803967 1 C pz 46 2.543538 2 C pz
91 -2.361143 4 H s 14 -2.320223 1 C s
45 -2.069881 2 C py 101 1.631477 5 H s
73 1.176377 3 C px 90 -1.167190 4 H s
Vector 23 Occ=0.000000D+00 E= 9.857029D-02
MO Center= -3.8D-01, 1.1D+00, -3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.604138 2 C s 14 -17.735285 1 C s
72 -11.501503 3 C s 45 -5.780109 2 C py
73 5.790626 3 C px 44 -5.621431 2 C px
15 -5.225549 1 C px 121 5.233256 7 H s
141 -4.721098 9 H s 131 3.740283 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116900D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.928021 2 C s 14 -11.748640 1 C s
44 -5.769744 2 C px 73 4.494799 3 C px
72 -4.393920 3 C s 74 -2.475162 3 C py
121 2.296695 7 H s 111 2.206496 6 H s
141 -2.037540 9 H s 15 -2.021483 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218424D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.298049 1 C s 72 4.294282 3 C s
43 -3.691552 2 C s 111 -3.545291 6 H s
44 3.444373 2 C px 91 -2.681694 4 H s
45 2.649194 2 C py 101 -2.487082 5 H s
141 -2.266517 9 H s 121 -2.151036 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377866D-01
MO Center= 3.0D-01, 1.2D-01, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.626766 1 C s 72 -14.459354 3 C s
44 11.632557 2 C px 15 6.669685 1 C px
74 -5.927722 3 C py 121 -5.284963 7 H s
101 2.687358 5 H s 16 -2.507550 1 C py
91 2.437753 4 H s 131 -2.102712 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383029D-01
MO Center= 2.1D-01, -2.8D-01, 2.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.122142 1 C s 72 -7.132842 3 C s
43 -6.934512 2 C s 44 6.435985 2 C px
74 -5.093308 3 C py 131 -4.823226 8 H s
111 -3.620144 6 H s 15 3.056672 1 C px
121 3.032436 7 H s 141 2.254357 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450856D-01
MO Center= 2.2D-01, -3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.627942 3 C s 91 4.230879 4 H s
101 -3.429413 5 H s 131 -3.192006 8 H s
43 -2.892871 2 C s 17 2.550940 1 C pz
111 2.182414 6 H s 141 -2.053301 9 H s
68 -1.836231 3 C s 46 1.795737 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461543D-01
MO Center= 4.9D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.394184 3 C s 43 -6.309431 2 C s
131 -6.109927 8 H s 44 3.747412 2 C px
111 3.690574 6 H s 101 2.900496 5 H s
68 -2.728760 3 C s 74 -2.584373 3 C py
15 2.281640 1 C px 14 2.068113 1 C s
Vector 30 Occ=0.000000D+00 E= 1.598660D-01
MO Center= 7.4D-01, 3.0D-01, 6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.522661 3 C s 45 11.136127 2 C py
73 -9.826832 3 C px 14 -9.711075 1 C s
121 -9.589913 7 H s 141 9.100383 9 H s
131 -5.917352 8 H s 43 4.116853 2 C s
15 -3.478001 1 C px 16 -3.042758 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668154D-01
MO Center= -4.4D-01, 5.1D-02, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.380369 3 C s 43 -38.481782 2 C s
45 17.154368 2 C py 44 -16.513089 2 C px
74 14.535055 3 C py 14 -12.925155 1 C s
111 -10.698236 6 H s 16 -8.270695 1 C py
131 7.482536 8 H s 15 -4.733848 1 C px
Vector 32 Occ=0.000000D+00 E= 1.869509D-01
MO Center= -1.1D+00, 8.4D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.318538 2 C s 91 3.099349 4 H s
72 -3.027194 3 C s 90 -2.546412 4 H s
101 -2.160449 5 H s 131 1.903715 8 H s
100 1.769104 5 H s 13 -1.740811 1 C pz
73 1.572923 3 C px 141 -1.349442 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974626D-01
MO Center= 5.2D-02, -9.6D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.162613 3 C s 43 -16.317364 2 C s
14 -7.630520 1 C s 73 -6.485748 3 C px
44 -5.938424 2 C px 45 4.815580 2 C py
141 4.051414 9 H s 74 3.037583 3 C py
131 -2.771707 8 H s 15 -2.484331 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083603D-01
MO Center= 1.5D-01, -2.7D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.283685 1 C s 43 -26.247554 2 C s
44 16.552023 2 C px 15 10.110055 1 C px
74 -5.490520 3 C py 131 -4.066551 8 H s
72 -3.966148 3 C s 68 3.842203 3 C s
130 -3.551631 8 H s 45 -2.056201 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243112D-01
MO Center= 3.3D-01, -1.7D-03, 3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.791531 2 C s 72 -58.188975 3 C s
45 -20.655653 2 C py 14 -20.032808 1 C s
74 -10.858144 3 C py 73 6.637075 3 C px
121 6.562361 7 H s 16 5.977113 1 C py
15 -4.435429 1 C px 39 -4.416728 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612865D-01
MO Center= -4.3D-02, 2.5D-01, -6.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.734575 1 C s 44 15.339800 2 C px
72 -11.409394 3 C s 74 -6.978292 3 C py
121 -6.768034 7 H s 15 6.436498 1 C px
73 -6.328663 3 C px 131 -5.803849 8 H s
141 5.821630 9 H s 43 -5.028980 2 C s
Vector 37 Occ=0.000000D+00 E= 2.905997D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.039853 1 C s 72 -22.084004 3 C s
45 -8.690595 2 C py 10 7.805528 1 C s
73 6.963124 3 C px 100 -5.428545 5 H s
39 -5.188178 2 C s 90 -5.162979 4 H s
44 4.419231 2 C px 110 -4.435400 6 H s
Vector 38 Occ=0.000000D+00 E= 3.501908D-01
MO Center= 3.4D-01, -1.8D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.918314 2 C s 14 19.259468 1 C s
72 16.136397 3 C s 45 13.518971 2 C py
73 -13.252722 3 C px 44 12.324837 2 C px
121 -8.812483 7 H s 141 7.254760 9 H s
131 -6.996664 8 H s 10 5.606598 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761392D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.088571 3 C s 68 8.672450 3 C s
39 -7.447284 2 C s 14 5.963026 1 C s
44 5.242050 2 C px 74 -4.413972 3 C py
43 4.315206 2 C s 41 3.909340 2 C py
70 3.900445 3 C py 45 -2.963418 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061192D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.475375 2 C s 68 -6.581838 3 C s
14 -5.956239 1 C s 72 -5.662981 3 C s
45 -4.150246 2 C py 44 -2.698868 2 C px
15 -2.469210 1 C px 121 2.302161 7 H s
64 2.230018 3 C s 39 -1.929088 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332377D-01
MO Center= -9.4D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.717259 2 C s 14 -6.011328 1 C s
39 -3.677182 2 C s 100 2.646271 5 H s
10 -2.548173 1 C s 17 -2.454475 1 C pz
73 -2.217462 3 C px 141 2.098378 9 H s
74 -1.616550 3 C py 130 -1.619023 8 H s
Vector 42 Occ=0.000000D+00 E= 4.400069D-01
MO Center= -3.9D-01, 1.2D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.354885 2 C s 14 -11.379679 1 C s
72 -9.643890 3 C s 10 -5.526545 1 C s
74 -4.057226 3 C py 39 -3.272320 2 C s
131 -3.031860 8 H s 90 2.995057 4 H s
141 2.961693 9 H s 45 -2.444411 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594755D-01
MO Center= 7.7D-01, 2.2D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.625477 1 C s 39 -6.622933 2 C s
43 3.588680 2 C s 121 -3.425408 7 H s
120 -3.352849 7 H s 44 3.094915 2 C px
10 2.467935 1 C s 45 2.331417 2 C py
72 2.162199 3 C s 140 -1.995080 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761563D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.544950 3 C s 43 9.915227 2 C s
45 -6.955846 2 C py 16 5.239507 1 C py
111 4.940481 6 H s 68 -4.715849 3 C s
74 -4.385375 3 C py 44 4.171487 2 C px
131 -3.957610 8 H s 10 -3.726146 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060205D-01
MO Center= -4.6D-01, 2.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.095161 2 C s 72 -7.075935 3 C s
10 -3.517143 1 C s 45 -1.865276 2 C py
13 1.776575 1 C pz 14 -1.743656 1 C s
90 1.469667 4 H s 39 1.303528 2 C s
91 -1.164127 4 H s 6 1.137560 1 C s
center of mass
--------------
x = 0.05169953 y = -0.00370461 z = 0.00508457
moments of inertia (a.u.)
------------------
69.558771147332 59.735733220794 -19.323794397504
59.735733220794 165.146538606216 9.877877980001
-19.323794397504 9.877877980001 218.404866648008
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138222 -0.069428 -0.069428 0.000634
1 0 1 0 0.094102 0.046431 0.046431 0.001241
1 0 0 1 -0.011799 -0.012873 -0.012873 0.013946
2 2 0 0 -14.575285 -58.007681 -58.007681 101.440076
2 1 1 0 0.026139 17.853841 17.853841 -35.681543
2 1 0 1 0.198331 -5.957277 -5.957277 12.112884
2 0 2 0 -14.241684 -28.901231 -28.901231 43.560779
2 0 1 1 -0.145768 3.031517 3.031517 -6.208801
2 0 0 2 -16.386948 -11.758693 -11.758693 7.130438
Line search:
step= 1.00 grad=-4.8D-06 hess= 1.3D-06 energy= -117.953028 mode=accept
new step= 1.00 predicted energy= -117.953028
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17381313 0.38073056 -0.14380754
2 C 6.0000 0.31667188 0.35069711 0.00441085
3 C 6.0000 1.05031810 -0.74538533 0.15715151
4 H 1.0000 -1.47192564 0.93626061 -1.03622672
5 H 1.0000 -1.63856070 0.88427918 0.70748399
6 H 1.0000 -1.58951069 -0.62426325 -0.21214146
7 H 1.0000 0.81625894 1.31484801 -0.00676758
8 H 1.0000 0.60050741 -1.73078155 0.17724290
9 H 1.0000 2.12450497 -0.69594028 0.27126007
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8637861606
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0006338430 0.0012410950 0.0139463343
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Time after variat. SCF: 32.3
Time prior to 1st pass: 32.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231820
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530277726 -1.89D+02 8.69D-07 1.04D-08 34.6
d= 0,ls=0.0,diis 2 -117.9530277710 1.63D-09 1.37D-06 2.54D-08 36.9
Total DFT energy = -117.953027771016
One electron energy = -297.143263272292
Coulomb energy = 126.835027275514
Exchange-Corr. energy = -18.508577934852
Nuclear repulsion energy = 70.863786160615
Numeric. integr. density = 23.999997811119
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016973D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452963 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016307D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564853 3 C s 60 0.452963 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911068D-01
MO Center= 8.0D-02, 6.1D-02, 3.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343855 2 C s 64 0.256295 3 C s
6 0.252812 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898818D-01
MO Center= -2.6D-01, 1.3D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341948 1 C s 64 -0.306985 3 C s
Vector 6 Occ=2.000000D+00 E=-5.579040D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300896 2 C s 64 -0.232650 3 C s
Vector 7 Occ=2.000000D+00 E=-4.717322D-01
MO Center= 4.5D-01, -6.7D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204286 3 C px 139 0.171849 9 H s
37 0.158775 2 C py 61 0.150957 3 C px
Vector 8 Occ=2.000000D+00 E=-4.268182D-01
MO Center= 2.2D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225536 3 C py 129 -0.182085 8 H s
36 0.175294 2 C px 62 0.165850 3 C py
7 -0.160697 1 C px
Vector 9 Occ=2.000000D+00 E=-4.171032D-01
MO Center= -1.2D+00, 5.6D-01, -9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276450 1 C pz 99 0.205129 5 H s
5 0.197092 1 C pz 89 -0.184326 4 H s
13 0.165985 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.769666D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226631 1 C py 109 -0.180461 6 H s
4 0.163362 1 C py 65 -0.152489 3 C px
12 0.150098 1 C py
Vector 11 Occ=2.000000D+00 E=-3.501580D-01
MO Center= 3.5D-01, -6.0D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178693 1 C px 119 -0.176320 7 H s
36 -0.171160 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630851D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274187 3 C pz 38 0.252623 2 C pz
71 0.235655 3 C pz 42 0.210098 2 C pz
63 0.183088 3 C pz 34 0.167293 2 C pz
Vector 13 Occ=0.000000D+00 E=-4.689788D-03
MO Center= -6.1D-01, 5.3D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.144559 1 C s 43 -3.698219 2 C s
72 2.447824 3 C s 44 1.834991 2 C px
121 -1.649610 7 H s 45 1.284952 2 C py
101 -1.041253 5 H s 131 -1.034273 8 H s
91 -1.026605 4 H s 111 -0.970117 6 H s
Vector 14 Occ=0.000000D+00 E= 7.094507D-04
MO Center= 5.6D-01, -3.2D-01, 6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864878 2 C pz 75 -0.790306 3 C pz
72 -0.567713 3 C s 43 0.514086 2 C s
101 -0.514753 5 H s 42 0.424639 2 C pz
91 0.412840 4 H s 71 -0.356464 3 C pz
14 -0.284932 1 C s 38 0.275339 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.555741D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.068261 1 C s 121 2.236430 7 H s
43 -1.839897 2 C s 141 1.803998 9 H s
72 -1.637418 3 C s 111 -1.635070 6 H s
45 -0.849722 2 C py 101 -0.668693 5 H s
73 -0.635492 3 C px 91 -0.621428 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734669D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.986013 3 C s 43 -4.309649 2 C s
131 -2.547583 8 H s 141 -1.152210 9 H s
91 1.118644 4 H s 121 0.997547 7 H s
101 0.900372 5 H s 73 -0.522569 3 C px
45 0.493104 2 C py 15 0.482277 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506425D-02
MO Center= -1.4D+00, 1.5D+00, 1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.655244 5 H s 91 -3.270653 4 H s
43 -1.777322 2 C s 72 1.759448 3 C s
17 -1.608182 1 C pz 45 0.691582 2 C py
73 -0.477529 3 C px 46 0.460219 2 C pz
111 -0.436396 6 H s 14 0.277317 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487587D-02
MO Center= 7.4D-01, -8.4D-02, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.696859 9 H s 121 5.331811 7 H s
131 4.342333 8 H s 73 3.794562 3 C px
45 -3.079666 2 C py 44 -2.871867 2 C px
74 2.286538 3 C py 43 -2.275096 2 C s
91 -1.621513 4 H s 101 -1.362797 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576680D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.561439 6 H s 131 -4.082282 8 H s
72 -3.766678 3 C s 43 3.231305 2 C s
91 -2.361583 4 H s 141 2.177198 9 H s
16 2.085154 1 C py 101 -1.842436 5 H s
74 -1.788867 3 C py 44 1.707645 2 C px
Vector 20 Occ=0.000000D+00 E= 7.872196D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.890729 2 C s 72 -11.109907 3 C s
14 -7.668248 1 C s 45 -4.928071 2 C py
121 4.479545 7 H s 15 -3.352195 1 C px
16 3.057125 1 C py 73 2.653463 3 C px
44 -2.520197 2 C px 101 -2.153563 5 H s
Vector 21 Occ=0.000000D+00 E= 8.760724D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.470052 2 C s 72 -3.177215 3 C s
14 -2.159682 1 C s 91 -1.876319 4 H s
45 -1.482366 2 C py 101 1.427679 5 H s
73 1.091861 3 C px 121 1.097005 7 H s
75 -0.958867 3 C pz 17 -0.689928 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.272821D-02
MO Center= -7.5D-01, -1.5D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.316875 2 C s 72 -4.908503 3 C s
17 -3.804000 1 C pz 46 2.543535 2 C pz
91 -2.361276 4 H s 14 -2.320143 1 C s
45 -2.069955 2 C py 101 1.631556 5 H s
73 1.176371 3 C px 90 -1.167242 4 H s
Vector 23 Occ=0.000000D+00 E= 9.856868D-02
MO Center= -3.8D-01, 1.1D+00, -3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.603005 2 C s 14 -17.734718 1 C s
72 -11.501367 3 C s 45 -5.780056 2 C py
73 5.790390 3 C px 44 -5.621139 2 C px
15 -5.225390 1 C px 121 5.233286 7 H s
141 -4.721018 9 H s 131 3.740381 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116908D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.929983 2 C s 14 -11.750326 1 C s
44 -5.770430 2 C px 73 4.495091 3 C px
72 -4.394361 3 C s 74 -2.475081 3 C py
121 2.296945 7 H s 111 2.206161 6 H s
141 -2.037731 9 H s 15 -2.022111 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218414D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.297417 1 C s 72 4.293502 3 C s
43 -3.690627 2 C s 111 -3.545518 6 H s
44 3.444010 2 C px 91 -2.681817 4 H s
45 2.649121 2 C py 101 -2.487127 5 H s
141 -2.266263 9 H s 121 -2.151068 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377865D-01
MO Center= 3.0D-01, 1.3D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.603743 1 C s 72 -14.448921 3 C s
44 11.623516 2 C px 15 6.665096 1 C px
74 -5.920530 3 C py 121 -5.289894 7 H s
101 2.686332 5 H s 16 -2.504469 1 C py
91 2.436910 4 H s 131 -2.095936 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383031D-01
MO Center= 2.1D-01, -2.8D-01, 3.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.147386 1 C s 72 -7.153859 3 C s
43 -6.936721 2 C s 44 6.452241 2 C px
74 -5.101061 3 C py 131 -4.824942 8 H s
111 -3.620141 6 H s 15 3.066326 1 C px
121 3.025188 7 H s 141 2.253147 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450857D-01
MO Center= 2.2D-01, -3.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.616650 3 C s 91 4.233539 4 H s
101 -3.433101 5 H s 131 -3.184812 8 H s
43 -2.885208 2 C s 17 2.552532 1 C pz
111 2.177402 6 H s 141 -2.050789 9 H s
68 -1.832764 3 C s 46 1.797104 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461557D-01
MO Center= 5.0D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.402055 3 C s 43 -6.314499 2 C s
131 -6.114798 8 H s 44 3.749370 2 C px
111 3.692543 6 H s 101 2.896388 5 H s
68 -2.731029 3 C s 74 -2.586561 3 C py
15 2.283036 1 C px 14 2.069845 1 C s
Vector 30 Occ=0.000000D+00 E= 1.598663D-01
MO Center= 7.4D-01, 3.0D-01, 6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.533619 3 C s 45 11.139555 2 C py
73 -9.827699 3 C px 14 -9.714579 1 C s
121 -9.589789 7 H s 141 9.100078 9 H s
131 -5.915344 8 H s 43 4.109051 2 C s
15 -3.479529 1 C px 16 -3.044682 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668148D-01
MO Center= -4.4D-01, 5.1D-02, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.377490 3 C s 43 -38.483686 2 C s
45 17.151833 2 C py 44 -16.512872 2 C px
74 14.535648 3 C py 14 -12.921269 1 C s
111 -10.697599 6 H s 16 -8.269967 1 C py
131 7.484090 8 H s 15 -4.732590 1 C px
Vector 32 Occ=0.000000D+00 E= 1.869474D-01
MO Center= -1.1D+00, 8.4D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.316501 2 C s 91 3.099343 4 H s
72 -3.025437 3 C s 90 -2.546424 4 H s
101 -2.160431 5 H s 131 1.903591 8 H s
100 1.769177 5 H s 13 -1.740834 1 C pz
73 1.572473 3 C px 141 -1.349261 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974610D-01
MO Center= 5.2D-02, -9.6D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.166669 3 C s 43 -16.321254 2 C s
14 -7.630439 1 C s 73 -6.486131 3 C px
44 -5.939232 2 C px 45 4.816650 2 C py
141 4.051358 9 H s 74 3.038447 3 C py
131 -2.771633 8 H s 15 -2.484350 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083618D-01
MO Center= 1.5D-01, -2.7D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.282181 1 C s 43 -26.241613 2 C s
44 16.551999 2 C px 15 10.109703 1 C px
74 -5.491334 3 C py 131 -4.066416 8 H s
72 -3.971459 3 C s 68 3.842361 3 C s
130 -3.551620 8 H s 45 -2.058178 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243119D-01
MO Center= 3.3D-01, -1.7D-03, 3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.792358 2 C s 72 -58.187792 3 C s
45 -20.655633 2 C py 14 -20.035693 1 C s
74 -10.857298 3 C py 73 6.637447 3 C px
121 6.562889 7 H s 16 5.977032 1 C py
15 -4.436222 1 C px 39 -4.416798 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612824D-01
MO Center= -4.3D-02, 2.5D-01, -6.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.733697 1 C s 44 15.339795 2 C px
72 -11.411102 3 C s 74 -6.978630 3 C py
121 -6.767791 7 H s 15 6.436418 1 C px
73 -6.328372 3 C px 131 -5.803941 8 H s
141 5.821604 9 H s 43 -5.026993 2 C s
Vector 37 Occ=0.000000D+00 E= 2.905980D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.040060 1 C s 72 -22.083778 3 C s
45 -8.690310 2 C py 10 7.805509 1 C s
73 6.962872 3 C px 100 -5.428524 5 H s
39 -5.188003 2 C s 90 -5.162969 4 H s
44 4.419366 2 C px 110 -4.435433 6 H s
Vector 38 Occ=0.000000D+00 E= 3.501908D-01
MO Center= 3.4D-01, -1.8D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.918661 2 C s 14 19.259619 1 C s
72 16.136506 3 C s 45 13.519084 2 C py
73 -13.252919 3 C px 44 12.325114 2 C px
121 -8.812653 7 H s 141 7.254853 9 H s
131 -6.996712 8 H s 10 5.606522 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761395D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.088939 3 C s 68 8.672000 3 C s
39 -7.447650 2 C s 14 5.962345 1 C s
44 5.241518 2 C px 74 -4.413663 3 C py
43 4.315949 2 C s 41 3.909272 2 C py
70 3.900334 3 C py 45 -2.963841 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061197D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.474531 2 C s 68 -6.582580 3 C s
14 -5.956842 1 C s 72 -5.661847 3 C s
45 -4.149883 2 C py 44 -2.699351 2 C px
15 -2.469370 1 C px 121 2.302089 7 H s
64 2.230038 3 C s 39 -1.928191 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332344D-01
MO Center= -9.4D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.716231 2 C s 14 -6.010620 1 C s
39 -3.676981 2 C s 100 2.646253 5 H s
10 -2.547816 1 C s 17 -2.454572 1 C pz
73 -2.217334 3 C px 141 2.098176 9 H s
74 -1.616223 3 C py 130 -1.618790 8 H s
Vector 42 Occ=0.000000D+00 E= 4.400052D-01
MO Center= -3.9D-01, 1.2D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.355687 2 C s 14 -11.379892 1 C s
72 -9.643771 3 C s 10 -5.526592 1 C s
74 -4.057312 3 C py 39 -3.272997 2 C s
131 -3.031894 8 H s 90 2.995006 4 H s
141 2.961718 9 H s 45 -2.443960 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594754D-01
MO Center= 7.7D-01, 2.2D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.625756 1 C s 39 -6.623038 2 C s
43 3.588465 2 C s 121 -3.425572 7 H s
120 -3.353069 7 H s 44 3.094643 2 C px
10 2.468224 1 C s 45 2.331845 2 C py
72 2.162185 3 C s 140 -1.995105 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761547D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.546449 3 C s 43 9.917700 2 C s
45 -6.956013 2 C py 16 5.239633 1 C py
111 4.940648 6 H s 68 -4.715404 3 C s
74 -4.385843 3 C py 44 4.171877 2 C px
131 -3.957783 8 H s 10 -3.726537 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060175D-01
MO Center= -4.6D-01, 2.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.091420 2 C s 72 -7.073017 3 C s
10 -3.514305 1 C s 45 -1.864526 2 C py
13 1.776851 1 C pz 14 -1.742367 1 C s
90 1.469487 4 H s 39 1.302840 2 C s
91 -1.164076 4 H s 6 1.136658 1 C s
center of mass
--------------
x = 0.05169953 y = -0.00370461 z = 0.00508457
moments of inertia (a.u.)
------------------
69.558771147332 59.735733220794 -19.323794397504
59.735733220794 165.146538606216 9.877877980001
-19.323794397504 9.877877980001 218.404866648008
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138092 -0.069363 -0.069363 0.000634
1 0 1 0 0.093899 0.046329 0.046329 0.001241
1 0 0 1 -0.011763 -0.012854 -0.012854 0.013946
2 2 0 0 -14.574948 -58.007512 -58.007512 101.440076
2 1 1 0 0.025911 17.853727 17.853727 -35.681543
2 1 0 1 0.198388 -5.957248 -5.957248 12.112884
2 0 2 0 -14.241568 -28.901173 -28.901173 43.560779
2 0 1 1 -0.145794 3.031504 3.031504 -6.208801
2 0 0 2 -16.386906 -11.758672 -11.758672 7.130438
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218185 0.719476 -0.271757 0.000005 0.000009 0.000318
2 C 0.598423 0.662721 0.008335 0.000054 0.000027 -0.000246
3 C 1.984813 -1.408574 0.296973 -0.000054 -0.000022 0.000073
4 H -2.781536 1.769276 -1.958185 -0.000208 0.000233 0.000001
5 H -3.096431 1.671045 1.336951 0.000201 -0.000273 -0.000013
6 H -3.003740 -1.179686 -0.400889 0.000004 0.000025 -0.000262
7 H 1.542506 2.484702 -0.012789 0.000023 -0.000037 -0.000162
8 H 1.134794 -3.270703 0.334941 -0.000023 -0.000004 0.000146
9 H 4.014732 -1.315136 0.512607 -0.000001 0.000043 0.000146
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.60 |
----------------------------------------
| WALL | 0.01 | 4.60 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -117.95302777 -3.5D-06 0.00032 0.00014 0.00115 0.00263 48.4
ok ok ok
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Time after variat. SCF: 48.2
Time prior to 1st pass: 48.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231820
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530291175 -1.89D+02 1.21D-05 4.14D-06 50.5
d= 0,ls=0.0,diis 2 -117.9530297039 -5.86D-07 5.53D-06 4.35D-07 52.8
Total DFT energy = -117.953029703883
One electron energy = -297.144041254962
Coulomb energy = 126.835405057289
Exchange-Corr. energy = -18.508615005219
Nuclear repulsion energy = 70.864221499009
Numeric. integr. density = 23.999997780553
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016982D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452964 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016288D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564861 3 C s 60 0.452968 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911218D-01
MO Center= 8.0D-02, 6.2D-02, 3.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343893 2 C s 64 0.256177 3 C s
6 0.252879 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898877D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341924 1 C s 64 -0.306984 3 C s
Vector 6 Occ=2.000000D+00 E=-5.578960D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300861 2 C s 64 -0.232705 3 C s
Vector 7 Occ=2.000000D+00 E=-4.717396D-01
MO Center= 4.5D-01, -6.7D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204212 3 C px 139 0.171792 9 H s
37 0.158785 2 C py 61 0.150907 3 C px
Vector 8 Occ=2.000000D+00 E=-4.268125D-01
MO Center= 2.1D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225491 3 C py 129 -0.182082 8 H s
36 0.175380 2 C px 62 0.165821 3 C py
7 -0.160799 1 C px
Vector 9 Occ=2.000000D+00 E=-4.171055D-01
MO Center= -1.2D+00, 5.7D-01, -9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276492 1 C pz 99 0.204958 5 H s
5 0.197116 1 C pz 89 -0.184590 4 H s
13 0.166017 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.770166D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226674 1 C py 109 -0.180571 6 H s
4 0.163400 1 C py 65 -0.152496 3 C px
12 0.150117 1 C py
Vector 11 Occ=2.000000D+00 E=-3.501442D-01
MO Center= 3.5D-01, -6.0D-02, 3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178670 1 C px 119 -0.176269 7 H s
36 -0.171118 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630801D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274155 3 C pz 38 0.252678 2 C pz
71 0.235613 3 C pz 42 0.210134 2 C pz
63 0.183068 3 C pz 34 0.167329 2 C pz
Vector 13 Occ=0.000000D+00 E=-4.693360D-03
MO Center= -6.1D-01, 5.3D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.144139 1 C s 43 -3.696363 2 C s
72 2.445420 3 C s 44 1.834674 2 C px
121 -1.649595 7 H s 45 1.284572 2 C py
101 -1.043530 5 H s 131 -1.033259 8 H s
91 -1.025072 4 H s 111 -0.969920 6 H s
Vector 14 Occ=0.000000D+00 E= 7.345461D-04
MO Center= 5.6D-01, -3.2D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864676 2 C pz 75 -0.790931 3 C pz
72 -0.565883 3 C s 43 0.514673 2 C s
101 -0.513501 5 H s 42 0.424598 2 C pz
91 0.414602 4 H s 71 -0.356450 3 C pz
14 -0.293487 1 C s 38 0.275299 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.555731D-02
MO Center= 4.9D-01, 3.2D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.067870 1 C s 121 2.238828 7 H s
43 -1.848060 2 C s 141 1.801427 9 H s
72 -1.628695 3 C s 111 -1.635727 6 H s
45 -0.849040 2 C py 101 -0.667239 5 H s
73 -0.636049 3 C px 91 -0.619548 4 H s
Vector 16 Occ=0.000000D+00 E= 1.735104D-02
MO Center= 4.9D-01, -1.1D+00, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.994077 3 C s 43 -4.312096 2 C s
131 -2.546966 8 H s 141 -1.155633 9 H s
91 1.118815 4 H s 121 0.992473 7 H s
101 0.902010 5 H s 73 -0.522320 3 C px
45 0.496573 2 C py 15 0.482534 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505871D-02
MO Center= -1.4D+00, 1.5D+00, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.649335 5 H s 91 -3.275018 4 H s
43 -1.756073 2 C s 72 1.732934 3 C s
17 -1.607297 1 C pz 45 0.682098 2 C py
73 -0.471980 3 C px 46 0.461535 2 C pz
111 -0.431750 6 H s 14 0.286340 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487568D-02
MO Center= 7.4D-01, -8.5D-02, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.697442 9 H s 121 5.331707 7 H s
131 4.340903 8 H s 73 3.795950 3 C px
45 -3.082094 2 C py 44 -2.870603 2 C px
74 2.284420 3 C py 43 -2.267122 2 C s
91 -1.623834 4 H s 101 -1.362276 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576896D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.563112 6 H s 131 -4.084462 8 H s
72 -3.777509 3 C s 43 3.243313 2 C s
91 -2.361694 4 H s 141 2.178548 9 H s
16 2.086593 1 C py 101 -1.843270 5 H s
74 -1.791903 3 C py 44 1.709137 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871412D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.888830 2 C s 72 -11.112402 3 C s
14 -7.663676 1 C s 45 -4.929040 2 C py
121 4.477947 7 H s 15 -3.349544 1 C px
16 3.058831 1 C py 73 2.653377 3 C px
44 -2.517061 2 C px 101 -2.142649 5 H s
Vector 21 Occ=0.000000D+00 E= 8.761514D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.427839 2 C s 72 -3.157885 3 C s
14 -2.127833 1 C s 91 -1.877381 4 H s
45 -1.472393 2 C py 101 1.427205 5 H s
73 1.083994 3 C px 121 1.088758 7 H s
75 -0.960023 3 C pz 17 -0.688727 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.273714D-02
MO Center= -7.5D-01, -1.5D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.200399 2 C s 72 -4.823191 3 C s
17 -3.807486 1 C pz 46 2.542468 2 C pz
91 -2.368273 4 H s 14 -2.260598 1 C s
45 -2.033061 2 C py 101 1.631318 5 H s
90 -1.170300 4 H s 73 1.156976 3 C px
Vector 23 Occ=0.000000D+00 E= 9.855158D-02
MO Center= -3.8D-01, 1.1D+00, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.621896 2 C s 14 -17.744565 1 C s
72 -11.515552 3 C s 45 -5.787432 2 C py
73 5.795034 3 C px 44 -5.624495 2 C px
15 -5.227372 1 C px 121 5.238721 7 H s
141 -4.723558 9 H s 131 3.742207 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116919D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.958494 2 C s 14 -11.757824 1 C s
44 -5.770335 2 C px 73 4.500064 3 C px
72 -4.417810 3 C s 74 -2.480311 3 C py
121 2.300006 7 H s 111 2.209365 6 H s
141 -2.038994 9 H s 15 -2.022810 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218369D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.297519 1 C s 72 4.299772 3 C s
43 -3.698496 2 C s 111 -3.548752 6 H s
44 3.442040 2 C px 91 -2.676504 4 H s
45 2.653032 2 C py 101 -2.492231 5 H s
141 -2.264786 9 H s 121 -2.153099 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377883D-01
MO Center= 3.0D-01, 1.3D-01, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.522072 1 C s 72 -14.421902 3 C s
44 11.592320 2 C px 15 6.646381 1 C px
74 -5.895364 3 C py 121 -5.307773 7 H s
101 2.668278 5 H s 16 -2.493922 1 C py
91 2.447437 4 H s 131 -2.069451 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383028D-01
MO Center= 2.0D-01, -2.8D-01, 3.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.237160 1 C s 72 -7.228252 3 C s
43 -6.944047 2 C s 44 6.509646 2 C px
74 -5.128252 3 C py 131 -4.830437 8 H s
111 -3.619929 6 H s 15 3.099491 1 C px
121 2.999776 7 H s 16 -2.251526 1 C py
Vector 28 Occ=0.000000D+00 E= 1.450972D-01
MO Center= 2.2D-01, -3.5D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.552890 3 C s 91 4.243567 4 H s
101 -3.451910 5 H s 131 -3.150837 8 H s
43 -2.831034 2 C s 17 2.557482 1 C pz
111 2.160820 6 H s 141 -2.032008 9 H s
46 1.807398 2 C pz 68 -1.814230 3 C s
Vector 29 Occ=0.000000D+00 E= 1.461548D-01
MO Center= 5.0D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.473183 3 C s 43 -6.365032 2 C s
131 -6.135468 8 H s 44 3.748401 2 C px
111 3.692354 6 H s 101 2.882545 5 H s
68 -2.742917 3 C s 74 -2.590704 3 C py
15 2.291209 1 C px 14 2.078708 1 C s
Vector 30 Occ=0.000000D+00 E= 1.598650D-01
MO Center= 7.3D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.598817 3 C s 45 11.161224 2 C py
73 -9.833810 3 C px 14 -9.730341 1 C s
121 -9.589227 7 H s 141 9.099051 9 H s
131 -5.902331 8 H s 43 4.057251 2 C s
15 -3.488428 1 C px 16 -3.057114 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668186D-01
MO Center= -4.3D-01, 4.8D-02, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.364176 3 C s 43 -38.512471 2 C s
45 17.140992 2 C py 44 -16.511336 2 C px
74 14.542314 3 C py 14 -12.878651 1 C s
111 -10.702671 6 H s 16 -8.271915 1 C py
131 7.500015 8 H s 15 -4.723518 1 C px
Vector 32 Occ=0.000000D+00 E= 1.869827D-01
MO Center= -1.1D+00, 8.5D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.141800 2 C s 91 3.105425 4 H s
72 -2.737228 3 C s 90 -2.543471 4 H s
101 -2.159227 5 H s 131 1.882135 8 H s
100 1.787186 5 H s 13 -1.746873 1 C pz
73 1.511477 3 C px 111 -1.311931 6 H s
Vector 33 Occ=0.000000D+00 E= 1.974125D-01
MO Center= 5.7D-02, -1.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.301111 3 C s 43 -16.447566 2 C s
14 -7.638699 1 C s 73 -6.511166 3 C px
44 -5.958329 2 C px 45 4.855037 2 C py
141 4.061366 9 H s 74 3.057815 3 C py
131 -2.783938 8 H s 15 -2.483999 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083773D-01
MO Center= 1.5D-01, -2.6D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.286456 1 C s 43 -26.185769 2 C s
44 16.563453 2 C px 15 10.110569 1 C px
74 -5.503535 3 C py 131 -4.066980 8 H s
72 -4.032803 3 C s 68 3.844232 3 C s
130 -3.550971 8 H s 45 -2.076886 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243225D-01
MO Center= 3.4D-01, -1.6D-03, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.811682 2 C s 72 -58.206249 3 C s
45 -20.665855 2 C py 14 -20.044234 1 C s
74 -10.857403 3 C py 73 6.641773 3 C px
121 6.568514 7 H s 16 5.982137 1 C py
15 -4.437393 1 C px 39 -4.417791 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612484D-01
MO Center= -4.3D-02, 2.5D-01, -7.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.723500 1 C s 44 15.340294 2 C px
72 -11.427466 3 C s 74 -6.981393 3 C py
121 -6.766476 7 H s 15 6.434656 1 C px
73 -6.326652 3 C px 131 -5.804884 8 H s
141 5.822716 9 H s 43 -5.007384 2 C s
Vector 37 Occ=0.000000D+00 E= 2.905948D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.044576 1 C s 72 -22.104576 3 C s
45 -8.694382 2 C py 10 7.802179 1 C s
73 6.963757 3 C px 100 -5.418701 5 H s
39 -5.186605 2 C s 90 -5.171644 4 H s
44 4.426394 2 C px 110 -4.434771 6 H s
Vector 38 Occ=0.000000D+00 E= 3.501942D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.933450 2 C s 14 19.261472 1 C s
72 16.149561 3 C s 45 13.526275 2 C py
73 -13.258208 3 C px 44 12.324228 2 C px
121 -8.815488 7 H s 141 7.257865 9 H s
131 -6.995974 8 H s 10 5.607091 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761847D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.092372 3 C s 68 8.671905 3 C s
39 -7.450670 2 C s 14 5.964975 1 C s
44 5.241856 2 C px 74 -4.414620 3 C py
43 4.319812 2 C s 41 3.909369 2 C py
70 3.900327 3 C py 45 -2.964265 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061054D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.463667 2 C s 68 -6.586530 3 C s
14 -5.954016 1 C s 72 -5.649835 3 C s
45 -4.143078 2 C py 44 -2.697484 2 C px
15 -2.468686 1 C px 121 2.297096 7 H s
64 2.230188 3 C s 39 -1.925588 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332434D-01
MO Center= -9.5D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.648856 2 C s 14 -5.968090 1 C s
39 -3.633965 2 C s 100 2.649976 5 H s
10 -2.542538 1 C s 17 -2.461238 1 C pz
73 -2.197565 3 C px 141 2.080417 9 H s
74 -1.601779 3 C py 130 -1.605149 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399686D-01
MO Center= -3.9D-01, 1.2D-01, 9.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.392060 2 C s 14 -11.403360 1 C s
72 -9.631953 3 C s 10 -5.523753 1 C s
74 -4.061531 3 C py 39 -3.315845 2 C s
131 -3.037607 8 H s 90 2.986427 4 H s
141 2.972198 9 H s 45 -2.426789 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594643D-01
MO Center= 7.7D-01, 2.2D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.644483 1 C s 39 -6.627760 2 C s
43 3.566170 2 C s 121 -3.429445 7 H s
120 -3.356991 7 H s 44 3.093330 2 C px
10 2.481580 1 C s 45 2.340994 2 C py
72 2.175828 3 C s 140 -1.996648 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761630D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.560022 3 C s 43 9.935828 2 C s
45 -6.956947 2 C py 16 5.241039 1 C py
111 4.943706 6 H s 68 -4.711884 3 C s
74 -4.394233 3 C py 44 4.182358 2 C px
131 -3.964181 8 H s 10 -3.728627 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060102D-01
MO Center= -4.7D-01, 2.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.860354 3 C s 43 6.816410 2 C s
10 -3.237263 1 C s 45 -1.814974 2 C py
13 1.792677 1 C pz 14 -1.615442 1 C s
90 1.435885 4 H s 39 1.192111 2 C s
91 -1.159333 4 H s 6 1.048048 1 C s
center of mass
--------------
x = 0.05169354 y = -0.00371316 z = 0.00514266
moments of inertia (a.u.)
------------------
69.555818919196 59.737336585898 -19.328236645410
59.737336585898 165.148444149877 9.856844936650
-19.328236645410 9.856844936650 218.406330144275
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137364 -0.068942 -0.068942 0.000519
1 0 1 0 0.092933 0.045928 0.045928 0.001078
1 0 0 1 -0.012429 -0.013743 -0.013743 0.015057
2 2 0 0 -14.573516 -58.007524 -58.007524 101.441531
2 1 1 0 0.024542 17.853860 17.853860 -35.683178
2 1 0 1 0.198708 -5.955794 -5.955794 12.110296
2 0 2 0 -14.240885 -28.900725 -28.900725 43.560564
2 0 1 1 -0.146095 3.023681 3.023681 -6.193456
2 0 0 2 -16.386591 -11.757614 -11.757614 7.128636
Line search:
step= 1.00 grad=-2.7D-06 hess= 8.1D-07 energy= -117.953030 mode=accept
new step= 1.00 predicted energy= -117.953030
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17382205 0.38070573 -0.14410356
2 C 6.0000 0.31662810 0.35067913 0.00502662
3 C 6.0000 1.05035868 -0.74535983 0.15694935
4 H 1.0000 -1.47120131 0.93543665 -1.03642562
5 H 1.0000 -1.63923148 0.88518355 0.70728812
6 H 1.0000 -1.58951032 -0.62432700 -0.21136020
7 H 1.0000 0.81615107 1.31491299 -0.00620642
8 H 1.0000 0.60058408 -1.73076172 0.17665449
9 H 1.0000 2.12449439 -0.69602445 0.27078324
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8642214990
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0005192910 0.0010776133 0.0150574502
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Time after variat. SCF: 53.3
Time prior to 1st pass: 53.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231820
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530295976 -1.89D+02 9.95D-06 1.27D-06 55.6
d= 0,ls=0.0,diis 2 -117.9530291794 4.18D-07 1.87D-05 4.51D-06 57.8
d= 0,ls=0.0,diis 3 -117.9530276437 1.54D-06 1.23D-05 1.64D-05 60.1
d= 0,ls=0.0,diis 4 -117.9530297612 -2.12D-06 3.47D-07 9.24D-09 62.4
d= 0,ls=0.0,diis 5 -117.9530297623 -1.12D-09 8.40D-08 2.94D-11 64.7
Total DFT energy = -117.953029762332
One electron energy = -297.144049706301
Coulomb energy = 126.835396745155
Exchange-Corr. energy = -18.508598300194
Nuclear repulsion energy = 70.864221499009
Numeric. integr. density = 23.999997780291
Total iterative time = 11.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016971D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452963 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016312D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911114D-01
MO Center= 8.0D-02, 6.1D-02, 4.0D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343857 2 C s 64 0.256414 3 C s
6 0.252700 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898890D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342005 1 C s 64 -0.306951 3 C s
Vector 6 Occ=2.000000D+00 E=-5.579017D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300925 2 C s 64 -0.232607 3 C s
Vector 7 Occ=2.000000D+00 E=-4.717569D-01
MO Center= 4.5D-01, -6.8D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204346 3 C px 139 0.171863 9 H s
37 0.158794 2 C py 61 0.151005 3 C px
Vector 8 Occ=2.000000D+00 E=-4.268260D-01
MO Center= 2.2D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225549 3 C py 129 -0.182102 8 H s
36 0.175261 2 C px 62 0.165862 3 C py
7 -0.160717 1 C px
Vector 9 Occ=2.000000D+00 E=-4.170540D-01
MO Center= -1.2D+00, 5.7D-01, -9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276472 1 C pz 99 0.204941 5 H s
5 0.197101 1 C pz 89 -0.184605 4 H s
13 0.166019 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.770034D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226694 1 C py 109 -0.180552 6 H s
4 0.163414 1 C py 65 -0.152493 3 C px
12 0.150126 1 C py
Vector 11 Occ=2.000000D+00 E=-3.501402D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178736 1 C px 119 -0.176339 7 H s
36 -0.171204 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631075D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274238 3 C pz 38 0.252591 2 C pz
71 0.235677 3 C pz 42 0.210044 2 C pz
63 0.183124 3 C pz 34 0.167271 2 C pz
Vector 13 Occ=0.000000D+00 E=-4.688934D-03
MO Center= -6.1D-01, 5.3D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.144372 1 C s 43 -3.698258 2 C s
72 2.447754 3 C s 44 1.834858 2 C px
121 -1.649435 7 H s 45 1.284946 2 C py
101 -1.042884 5 H s 131 -1.034284 8 H s
91 -1.024785 4 H s 111 -0.969950 6 H s
Vector 14 Occ=0.000000D+00 E= 7.228196D-04
MO Center= 5.6D-01, -3.2D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864694 2 C pz 75 -0.790825 3 C pz
72 -0.565249 3 C s 43 0.514078 2 C s
101 -0.513075 5 H s 42 0.424670 2 C pz
91 0.414399 4 H s 71 -0.356453 3 C pz
14 -0.293474 1 C s 38 0.275341 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.555840D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.069053 1 C s 121 2.235731 7 H s
43 -1.841364 2 C s 141 1.804614 9 H s
72 -1.636191 3 C s 111 -1.635400 6 H s
45 -0.848973 2 C py 101 -0.668473 5 H s
73 -0.636142 3 C px 91 -0.621359 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734426D-02
MO Center= 4.9D-01, -1.1D+00, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.988987 3 C s 43 -4.311848 2 C s
131 -2.547461 8 H s 141 -1.152103 9 H s
91 1.118377 4 H s 121 0.997417 7 H s
101 0.901148 5 H s 73 -0.523008 3 C px
45 0.493989 2 C py 15 0.482036 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506670D-02
MO Center= -1.4D+00, 1.5D+00, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.649524 5 H s 91 -3.274911 4 H s
43 -1.756326 2 C s 72 1.733764 3 C s
17 -1.607210 1 C pz 45 0.682157 2 C py
73 -0.472100 3 C px 46 0.461197 2 C pz
111 -0.431425 6 H s 14 0.285015 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487437D-02
MO Center= 7.4D-01, -8.4D-02, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.697230 9 H s 121 5.332441 7 H s
131 4.342093 8 H s 73 3.795822 3 C px
45 -3.082353 2 C py 44 -2.870755 2 C px
74 2.284875 3 C py 43 -2.268084 2 C s
91 -1.623437 4 H s 101 -1.361973 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576860D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.563679 6 H s 131 -4.082757 8 H s
72 -3.776692 3 C s 43 3.240237 2 C s
91 -2.362004 4 H s 141 2.177454 9 H s
16 2.086777 1 C py 101 -1.843686 5 H s
74 -1.790613 3 C py 44 1.708679 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871731D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.894159 2 C s 72 -11.117525 3 C s
14 -7.664224 1 C s 45 -4.930155 2 C py
121 4.478321 7 H s 15 -3.349351 1 C px
16 3.058688 1 C py 73 2.654255 3 C px
44 -2.516220 2 C px 101 -2.143732 5 H s
Vector 21 Occ=0.000000D+00 E= 8.760028D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.434555 2 C s 72 -3.162758 3 C s
14 -2.131064 1 C s 91 -1.879310 4 H s
45 -1.474457 2 C py 101 1.427443 5 H s
73 1.085028 3 C px 121 1.090361 7 H s
75 -0.960622 3 C pz 17 -0.690837 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.274124D-02
MO Center= -7.5D-01, -1.5D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.202765 2 C s 72 -4.824004 3 C s
17 -3.807311 1 C pz 46 2.542517 2 C pz
91 -2.367508 4 H s 14 -2.262033 1 C s
45 -2.033613 2 C py 101 1.630676 5 H s
90 -1.170021 4 H s 73 1.157832 3 C px
Vector 23 Occ=0.000000D+00 E= 9.856103D-02
MO Center= -3.8D-01, 1.1D+00, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.627960 2 C s 14 -17.747456 1 C s
72 -11.516051 3 C s 45 -5.787586 2 C py
73 5.796266 3 C px 44 -5.626038 2 C px
15 -5.228300 1 C px 121 5.238392 7 H s
141 -4.723957 9 H s 131 3.741675 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116868D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.947103 2 C s 14 -11.748342 1 C s
44 -5.766407 2 C px 73 4.498272 3 C px
72 -4.415113 3 C s 74 -2.480678 3 C py
121 2.298499 7 H s 111 2.211354 6 H s
141 -2.037811 9 H s 15 -2.019206 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218428D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.301514 1 C s 72 4.304215 3 C s
43 -3.704057 2 C s 111 -3.547289 6 H s
44 3.444434 2 C px 91 -2.676313 4 H s
45 2.653469 2 C py 101 -2.491350 5 H s
141 -2.266346 9 H s 121 -2.153047 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377877D-01
MO Center= 3.0D-01, 1.2D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.660047 1 C s 72 -14.484976 3 C s
44 11.646469 2 C px 15 6.673968 1 C px
74 -5.938604 3 C py 121 -5.277953 7 H s
101 2.673975 5 H s 16 -2.512521 1 C py
91 2.453162 4 H s 131 -2.110098 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383005D-01
MO Center= 2.1D-01, -2.8D-01, 3.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.085772 1 C s 72 -7.101550 3 C s
43 -6.931165 2 C s 44 6.411785 2 C px
74 -5.081511 3 C py 131 -4.819972 8 H s
111 -3.620270 6 H s 15 3.041369 1 C px
121 3.043362 7 H s 141 2.254960 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450943D-01
MO Center= 2.3D-01, -3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.632267 3 C s 91 4.225765 4 H s
101 -3.427696 5 H s 131 -3.198993 8 H s
43 -2.884876 2 C s 17 2.546887 1 C pz
111 2.193107 6 H s 141 -2.048992 9 H s
68 -1.837456 3 C s 46 1.798204 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461478D-01
MO Center= 4.9D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.417092 3 C s 43 -6.330771 2 C s
131 -6.103899 8 H s 44 3.737568 2 C px
111 3.679289 6 H s 101 2.910173 5 H s
68 -2.727803 3 C s 74 -2.577601 3 C py
15 2.282959 1 C px 14 2.070298 1 C s
Vector 30 Occ=0.000000D+00 E= 1.598625D-01
MO Center= 7.4D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.529983 3 C s 45 11.139637 2 C py
73 -9.828380 3 C px 14 -9.708306 1 C s
121 -9.589926 7 H s 141 9.100964 9 H s
131 -5.914932 8 H s 43 4.106234 2 C s
15 -3.478881 1 C px 16 -3.045052 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668216D-01
MO Center= -4.4D-01, 5.0D-02, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.383180 3 C s 43 -38.501310 2 C s
45 17.157254 2 C py 44 -16.512741 2 C px
74 14.538821 3 C py 14 -12.903297 1 C s
111 -10.706682 6 H s 16 -8.276544 1 C py
131 7.490312 8 H s 15 -4.731405 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870031D-01
MO Center= -1.1D+00, 8.5D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.154297 2 C s 91 3.104893 4 H s
72 -2.751918 3 C s 90 -2.543754 4 H s
101 -2.160069 5 H s 131 1.882832 8 H s
100 1.786500 5 H s 13 -1.746786 1 C pz
73 1.514867 3 C px 141 -1.319863 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974209D-01
MO Center= 5.6D-02, -1.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.275040 3 C s 43 -16.424729 2 C s
14 -7.636526 1 C s 73 -6.508724 3 C px
44 -5.952396 2 C px 45 4.847774 2 C py
141 4.061665 9 H s 74 3.052053 3 C py
131 -2.784659 8 H s 15 -2.483281 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083677D-01
MO Center= 1.5D-01, -2.6D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.295962 1 C s 43 -26.221384 2 C s
44 16.563785 2 C px 15 10.112849 1 C px
74 -5.498677 3 C py 131 -4.067683 8 H s
72 -4.001281 3 C s 68 3.843347 3 C s
130 -3.550969 8 H s 45 -2.065091 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243172D-01
MO Center= 3.4D-01, -1.6D-03, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.806478 2 C s 72 -58.213452 3 C s
45 -20.665880 2 C py 14 -20.026440 1 C s
74 -10.862621 3 C py 73 6.639448 3 C px
121 6.565204 7 H s 16 5.982564 1 C py
15 -4.432484 1 C px 39 -4.417487 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612710D-01
MO Center= -4.3D-02, 2.5D-01, -7.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.728111 1 C s 44 15.340246 2 C px
72 -11.416256 3 C s 74 -6.979264 3 C py
121 -6.768120 7 H s 15 6.435084 1 C px
73 -6.328646 3 C px 131 -5.804441 8 H s
141 5.822998 9 H s 43 -5.019835 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906050D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.044055 1 C s 72 -22.106104 3 C s
45 -8.695937 2 C py 10 7.802275 1 C s
73 6.965030 3 C px 100 -5.419025 5 H s
39 -5.187596 2 C s 90 -5.171567 4 H s
44 4.426063 2 C px 110 -4.434625 6 H s
Vector 38 Occ=0.000000D+00 E= 3.501934D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.931593 2 C s 14 19.260386 1 C s
72 16.149190 3 C s 45 13.525697 2 C py
73 -13.257132 3 C px 44 12.322536 2 C px
121 -8.814526 7 H s 141 7.257374 9 H s
131 -6.995705 8 H s 10 5.607454 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761801D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.089898 3 C s 68 8.674565 3 C s
39 -7.448552 2 C s 14 5.968779 1 C s
44 5.244947 2 C px 74 -4.416394 3 C py
43 4.315288 2 C s 41 3.909782 2 C py
70 3.900977 3 C py 45 -2.961671 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061009D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.469074 2 C s 68 -6.582175 3 C s
14 -5.950435 1 C s 72 -5.656890 3 C s
45 -4.145349 2 C py 44 -2.694531 2 C px
15 -2.467730 1 C px 121 2.297509 7 H s
64 2.230094 3 C s 39 -1.930935 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332611D-01
MO Center= -9.5D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.656500 2 C s 14 -5.972428 1 C s
39 -3.635759 2 C s 100 2.649985 5 H s
10 -2.545327 1 C s 17 -2.460511 1 C pz
73 -2.198341 3 C px 141 2.081767 9 H s
74 -1.604214 3 C py 130 -1.606756 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399787D-01
MO Center= -3.9D-01, 1.2D-01, 9.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.386836 2 C s 14 -11.402260 1 C s
72 -9.632703 3 C s 10 -5.523227 1 C s
74 -4.060862 3 C py 39 -3.311344 2 C s
131 -3.037324 8 H s 90 2.986964 4 H s
141 2.972002 9 H s 45 -2.429756 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594632D-01
MO Center= 7.7D-01, 2.2D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.642788 1 C s 39 -6.627120 2 C s
43 3.567235 2 C s 121 -3.428539 7 H s
120 -3.355681 7 H s 44 3.095034 2 C px
10 2.479843 1 C s 45 2.338547 2 C py
72 2.176110 3 C s 140 -1.996510 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761718D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.550627 3 C s 43 9.920626 2 C s
45 -6.955743 2 C py 16 5.240242 1 C py
111 4.942637 6 H s 68 -4.714613 3 C s
74 -4.391314 3 C py 44 4.179967 2 C px
131 -3.963084 8 H s 10 -3.726515 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060252D-01
MO Center= -4.7D-01, 2.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.880730 3 C s 43 6.843086 2 C s
10 -3.262931 1 C s 45 -1.819826 2 C py
13 1.790733 1 C pz 14 -1.625671 1 C s
90 1.438047 4 H s 39 1.200328 2 C s
91 -1.159768 4 H s 6 1.056109 1 C s
center of mass
--------------
x = 0.05169354 y = -0.00371316 z = 0.00514266
moments of inertia (a.u.)
------------------
69.555818919196 59.737336585898 -19.328236645410
59.737336585898 165.148444149877 9.856844936650
-19.328236645410 9.856844936650 218.406330144275
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138182 -0.069351 -0.069351 0.000519
1 0 1 0 0.094145 0.046534 0.046534 0.001078
1 0 0 1 -0.012386 -0.013722 -0.013722 0.015057
2 2 0 0 -14.575301 -58.008416 -58.008416 101.441531
2 1 1 0 0.025861 17.854520 17.854520 -35.683178
2 1 0 1 0.198219 -5.956038 -5.956038 12.110296
2 0 2 0 -14.241379 -28.900972 -28.900972 43.560564
2 0 1 1 -0.145869 3.023794 3.023794 -6.193456
2 0 0 2 -16.386799 -11.757718 -11.757718 7.128636
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218202 0.719430 -0.272316 0.000044 -0.000015 -0.000491
2 C 0.598340 0.662687 0.009499 0.000119 -0.000101 -0.000121
3 C 1.984890 -1.408526 0.296591 -0.000039 0.000051 0.000041
4 H -2.780167 1.767719 -1.958560 -0.000087 0.000048 0.000338
5 H -3.097698 1.672754 1.336581 -0.000007 -0.000062 0.000366
6 H -3.003739 -1.179807 -0.399413 0.000018 0.000034 -0.000218
7 H 1.542302 2.484825 -0.011728 0.000033 -0.000007 -0.000189
8 H 1.134939 -3.270665 0.333829 -0.000014 0.000021 0.000150
9 H 4.014712 -1.315296 0.511706 -0.000068 0.000031 0.000125
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.59 |
----------------------------------------
| WALL | 0.01 | 4.59 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -117.95302976 -2.0D-06 0.00049 0.00016 0.00078 0.00171 76.3
ok ok ok
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Time after variat. SCF: 76.1
Time prior to 1st pass: 76.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231820
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530312847 -1.89D+02 5.57D-06 1.61D-06 78.4
d= 0,ls=0.0,diis 2 -117.9530315411 -2.56D-07 1.42D-06 3.87D-08 80.6
Total DFT energy = -117.953031541118
One electron energy = -297.143128492278
Coulomb energy = 126.834884453352
Exchange-Corr. energy = -18.508595496034
Nuclear repulsion energy = 70.863807993842
Numeric. integr. density = 23.999997721949
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016968D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452963 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016316D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911088D-01
MO Center= 8.0D-02, 6.1D-02, 4.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343851 2 C s 64 0.256377 3 C s
6 0.252731 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898871D-01
MO Center= -2.6D-01, 1.3D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341967 1 C s 64 -0.306994 3 C s
Vector 6 Occ=2.000000D+00 E=-5.579157D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300928 2 C s 64 -0.232599 3 C s
Vector 7 Occ=2.000000D+00 E=-4.717552D-01
MO Center= 4.5D-01, -6.8D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204361 3 C px 139 0.171877 9 H s
37 0.158795 2 C py 61 0.151014 3 C px
Vector 8 Occ=2.000000D+00 E=-4.268225D-01
MO Center= 2.1D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225555 3 C py 129 -0.182100 8 H s
36 0.175202 2 C px 62 0.165860 3 C py
7 -0.160762 1 C px
Vector 9 Occ=2.000000D+00 E=-4.170739D-01
MO Center= -1.2D+00, 5.6D-01, -9.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276482 1 C pz 99 0.204781 5 H s
5 0.197112 1 C pz 89 -0.184728 4 H s
13 0.166019 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.769893D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226658 1 C py 109 -0.180528 6 H s
4 0.163385 1 C py 65 -0.152493 3 C px
12 0.150106 1 C py
Vector 11 Occ=2.000000D+00 E=-3.501642D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178727 1 C px 119 -0.176324 7 H s
36 -0.171212 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630969D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274258 3 C pz 38 0.252590 2 C pz
71 0.235708 3 C pz 42 0.210054 2 C pz
63 0.183137 3 C pz 34 0.167270 2 C pz
Vector 13 Occ=0.000000D+00 E=-4.687252D-03
MO Center= -6.1D-01, 5.3D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.146201 1 C s 43 -3.700069 2 C s
72 2.449263 3 C s 44 1.835391 2 C px
121 -1.650225 7 H s 45 1.285718 2 C py
101 -1.041334 5 H s 131 -1.034495 8 H s
91 -1.025965 4 H s 111 -0.970626 6 H s
Vector 14 Occ=0.000000D+00 E= 7.069788D-04
MO Center= 5.6D-01, -3.2D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864867 2 C pz 75 -0.791116 3 C pz
72 -0.549464 3 C s 101 -0.514540 5 H s
43 0.495478 2 C s 42 0.424808 2 C pz
91 0.412215 4 H s 71 -0.356549 3 C pz
38 0.275421 2 C pz 14 -0.269203 1 C s
Vector 15 Occ=0.000000D+00 E= 1.556017D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.069419 1 C s 121 2.235349 7 H s
43 -1.841881 2 C s 141 1.804940 9 H s
72 -1.635818 3 C s 111 -1.635649 6 H s
45 -0.848501 2 C py 101 -0.668927 5 H s
73 -0.636340 3 C px 91 -0.621037 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734452D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.991083 3 C s 43 -4.313919 2 C s
131 -2.547309 8 H s 141 -1.151840 9 H s
91 1.117312 4 H s 121 0.997628 7 H s
101 0.902650 5 H s 73 -0.523500 3 C px
45 0.494646 2 C py 15 0.481791 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506654D-02
MO Center= -1.4D+00, 1.5D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.648796 5 H s 91 -3.276615 4 H s
43 -1.738688 2 C s 72 1.716565 3 C s
17 -1.606938 1 C pz 45 0.674032 2 C py
73 -0.466428 3 C px 46 0.461107 2 C pz
111 -0.425870 6 H s 14 0.276094 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487315D-02
MO Center= 7.4D-01, -8.4D-02, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.696914 9 H s 121 5.333616 7 H s
131 4.341534 8 H s 73 3.796415 3 C px
45 -3.084185 2 C py 44 -2.870029 2 C px
74 2.283551 3 C py 43 -2.263292 2 C s
91 -1.620183 4 H s 101 -1.366875 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576707D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.565039 6 H s 131 -4.083578 8 H s
72 -3.783349 3 C s 43 3.247392 2 C s
91 -2.357085 4 H s 141 2.177886 9 H s
16 2.087910 1 C py 101 -1.849141 5 H s
74 -1.792169 3 C py 44 1.708913 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871697D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.908233 2 C s 72 -11.131093 3 C s
14 -7.666468 1 C s 45 -4.936487 2 C py
121 4.481443 7 H s 15 -3.349145 1 C px
16 3.061792 1 C py 73 2.657316 3 C px
44 -2.515658 2 C px 101 -2.143184 5 H s
Vector 21 Occ=0.000000D+00 E= 8.760029D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.380351 2 C s 72 -3.116270 3 C s
14 -2.117235 1 C s 91 -1.874948 4 H s
45 -1.454545 2 C py 101 1.434299 5 H s
73 1.072919 3 C px 121 1.077536 7 H s
75 -0.963570 3 C pz 17 -0.692671 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.274265D-02
MO Center= -7.5D-01, -1.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.217801 2 C s 72 -4.801874 3 C s
17 -3.810143 1 C pz 46 2.540525 2 C pz
91 -2.355725 4 H s 14 -2.312015 1 C s
45 -2.030827 2 C py 101 1.642024 5 H s
73 1.170076 3 C px 90 -1.167158 4 H s
Vector 23 Occ=0.000000D+00 E= 9.855663D-02
MO Center= -3.8D-01, 1.1D+00, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.608834 2 C s 14 -17.740682 1 C s
72 -11.501738 3 C s 45 -5.782533 2 C py
73 5.792636 3 C px 44 -5.623785 2 C px
15 -5.229501 1 C px 121 5.236128 7 H s
141 -4.722828 9 H s 131 3.742628 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116818D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.964199 2 C s 14 -11.749242 1 C s
44 -5.764202 2 C px 73 4.500538 3 C px
72 -4.431828 3 C s 74 -2.485068 3 C py
121 2.301513 7 H s 111 2.214624 6 H s
141 -2.037901 9 H s 15 -2.019208 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218457D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.306726 1 C s 72 4.301489 3 C s
43 -3.704864 2 C s 111 -3.546232 6 H s
44 3.447666 2 C px 91 -2.676537 4 H s
45 2.653374 2 C py 101 -2.491388 5 H s
141 -2.265732 9 H s 121 -2.154387 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377898D-01
MO Center= 3.0D-01, 1.2D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.682824 1 C s 72 -14.492142 3 C s
44 11.655407 2 C px 15 6.678580 1 C px
74 -5.944048 3 C py 121 -5.274744 7 H s
101 2.679887 5 H s 16 -2.513868 1 C py
91 2.448037 4 H s 131 -2.115694 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383048D-01
MO Center= 2.1D-01, -2.7D-01, 3.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.065320 1 C s 72 -7.073468 3 C s
43 -6.940304 2 C s 44 6.397314 2 C px
74 -5.073158 3 C py 131 -4.818257 8 H s
111 -3.621698 6 H s 15 3.033420 1 C px
121 3.048573 7 H s 141 2.255818 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450977D-01
MO Center= 2.2D-01, -3.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.609137 3 C s 91 4.230673 4 H s
101 -3.435362 5 H s 131 -3.192941 8 H s
43 -2.883596 2 C s 17 2.549672 1 C pz
111 2.186163 6 H s 141 -2.039092 9 H s
68 -1.830973 3 C s 46 1.802886 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461473D-01
MO Center= 5.0D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.449265 3 C s 43 -6.339181 2 C s
131 -6.102390 8 H s 44 3.717602 2 C px
111 3.682503 6 H s 101 2.903120 5 H s
68 -2.732779 3 C s 74 -2.568565 3 C py
15 2.279587 1 C px 91 -2.058366 4 H s
Vector 30 Occ=0.000000D+00 E= 1.598611D-01
MO Center= 7.4D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.511588 3 C s 45 11.134170 2 C py
73 -9.827671 3 C px 14 -9.699669 1 C s
121 -9.591946 7 H s 141 9.101301 9 H s
131 -5.918471 8 H s 43 4.117405 2 C s
15 -3.475239 1 C px 16 -3.042199 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668262D-01
MO Center= -4.4D-01, 5.0D-02, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.387978 3 C s 43 -38.488934 2 C s
45 17.168005 2 C py 44 -16.517871 2 C px
74 14.543392 3 C py 14 -12.917380 1 C s
111 -10.715044 6 H s 16 -8.283944 1 C py
131 7.496178 8 H s 15 -4.737268 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870038D-01
MO Center= -1.1D+00, 8.5D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.187279 2 C s 91 3.095897 4 H s
72 -2.883727 3 C s 90 -2.547084 4 H s
101 -2.174878 5 H s 131 1.854765 8 H s
100 1.787437 5 H s 13 -1.749500 1 C pz
73 1.518973 3 C px 141 -1.310552 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974116D-01
MO Center= 5.6D-02, -1.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.254088 3 C s 43 -16.447996 2 C s
14 -7.579996 1 C s 73 -6.510912 3 C px
44 -5.928876 2 C px 45 4.841858 2 C py
141 4.064855 9 H s 74 3.040919 3 C py
131 -2.794366 8 H s 15 -2.468825 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083651D-01
MO Center= 1.5D-01, -2.7D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.322734 1 C s 43 -26.278177 2 C s
44 16.565856 2 C px 15 10.119614 1 C px
74 -5.491321 3 C py 131 -4.067313 8 H s
72 -3.959896 3 C s 68 3.844493 3 C s
130 -3.550512 8 H s 45 -2.049785 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243245D-01
MO Center= 3.3D-01, -1.2D-03, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.769601 2 C s 72 -58.195987 3 C s
45 -20.665918 2 C py 14 -20.003331 1 C s
74 -10.864884 3 C py 73 6.635416 3 C px
121 6.565727 7 H s 16 5.984377 1 C py
15 -4.425967 1 C px 39 -4.419368 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612776D-01
MO Center= -4.3D-02, 2.5D-01, -6.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.726115 1 C s 44 15.340153 2 C px
72 -11.425197 3 C s 74 -6.980431 3 C py
121 -6.767405 7 H s 15 6.434818 1 C px
73 -6.326725 3 C px 131 -5.804267 8 H s
141 5.822754 9 H s 43 -5.010119 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906284D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.043003 1 C s 72 -22.106458 3 C s
45 -8.695150 2 C py 10 7.803126 1 C s
73 6.966446 3 C px 100 -5.425022 5 H s
39 -5.188615 2 C s 90 -5.166431 4 H s
44 4.426175 2 C px 110 -4.433736 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502021D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.941447 2 C s 14 19.260590 1 C s
72 16.160721 3 C s 45 13.531119 2 C py
73 -13.258748 3 C px 44 12.319645 2 C px
121 -8.817313 7 H s 141 7.257989 9 H s
131 -6.994740 8 H s 10 5.607265 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761611D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.088644 3 C s 68 8.670290 3 C s
39 -7.443227 2 C s 14 5.970278 1 C s
44 5.246165 2 C px 74 -4.416786 3 C py
43 4.310944 2 C s 41 3.908395 2 C py
70 3.899791 3 C py 45 -2.961808 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061128D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.466756 2 C s 68 -6.581276 3 C s
14 -5.953736 1 C s 72 -5.649927 3 C s
45 -4.142799 2 C py 44 -2.697623 2 C px
15 -2.468997 1 C px 121 2.297041 7 H s
64 2.229607 3 C s 39 -1.934326 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332951D-01
MO Center= -9.5D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.601087 2 C s 14 -5.913622 1 C s
39 -3.612073 2 C s 100 2.645418 5 H s
10 -2.525360 1 C s 17 -2.467255 1 C pz
73 -2.186804 3 C px 141 2.072148 9 H s
74 -1.600934 3 C py 130 -1.598707 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399487D-01
MO Center= -3.9D-01, 1.3D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.413581 2 C s 14 -11.435146 1 C s
72 -9.605873 3 C s 10 -5.528369 1 C s
74 -4.060651 3 C py 39 -3.339150 2 C s
131 -3.041117 8 H s 90 2.984640 4 H s
141 2.978472 9 H s 45 -2.413038 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594471D-01
MO Center= 7.8D-01, 2.2D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.655361 1 C s 39 -6.627074 2 C s
43 3.533551 2 C s 121 -3.432936 7 H s
120 -3.358551 7 H s 44 3.091340 2 C px
10 2.487617 1 C s 45 2.351017 2 C py
72 2.206968 3 C s 140 -1.999116 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761726D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.547214 3 C s 43 9.923420 2 C s
45 -6.956585 2 C py 16 5.241206 1 C py
111 4.943720 6 H s 68 -4.719464 3 C s
74 -4.391634 3 C py 44 4.179182 2 C px
131 -3.964532 8 H s 10 -3.732032 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060049D-01
MO Center= -4.7D-01, 2.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.843645 2 C s 72 -6.855897 3 C s
10 -3.359896 1 C s 45 -1.804939 2 C py
13 1.787881 1 C pz 14 -1.649358 1 C s
90 1.451101 4 H s 39 1.239285 2 C s
91 -1.162409 4 H s 6 1.088166 1 C s
center of mass
--------------
x = 0.05163496 y = -0.00368142 z = 0.00536250
moments of inertia (a.u.)
------------------
69.556300541353 59.741020349373 -19.318209742224
59.741020349373 165.146847000598 9.845195075598
-19.318209742224 9.845195075598 218.414568501599
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138312 -0.068855 -0.068855 -0.000601
1 0 1 0 0.094301 0.046308 0.046308 0.001685
1 0 0 1 -0.012269 -0.015766 -0.015766 0.019262
2 2 0 0 -14.575129 -58.008679 -58.008679 101.442229
2 1 1 0 0.025890 17.855440 17.855440 -35.684990
2 1 0 1 0.196652 -5.954075 -5.954075 12.104802
2 0 2 0 -14.241010 -28.902256 -28.902256 43.563502
2 0 1 1 -0.145022 3.020590 3.020590 -6.186203
2 0 0 2 -16.387395 -11.756482 -11.756482 7.125570
Line search:
step= 1.00 grad=-2.1D-06 hess= 3.1D-07 energy= -117.953032 mode=accept
new step= 1.00 predicted energy= -117.953032
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17386993 0.38071775 -0.14389602
2 C 6.0000 0.31653548 0.35075742 0.00530602
3 C 6.0000 1.05038059 -0.74538588 0.15690739
4 H 1.0000 -1.47090538 0.93515004 -1.03700661
5 H 1.0000 -1.63928141 0.88548557 0.70666378
6 H 1.0000 -1.58958084 -0.62438938 -0.21045535
7 H 1.0000 0.81601224 1.31493495 -0.00551100
8 H 1.0000 0.60059790 -1.73076967 0.17620784
9 H 1.0000 2.12456250 -0.69605575 0.27038996
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638079938
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0006012036 0.0016846675 0.0192619776
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Time after variat. SCF: 81.1
Time prior to 1st pass: 81.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231820
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530315452 -1.89D+02 1.21D-06 1.95D-08 83.4
d= 0,ls=0.0,diis 2 -117.9530315424 2.88D-09 1.68D-06 3.76D-08 85.7
Total DFT energy = -117.953031542357
One electron energy = -297.143163073218
Coulomb energy = 126.834918058829
Exchange-Corr. energy = -18.508594521809
Nuclear repulsion energy = 70.863807993842
Numeric. integr. density = 23.999997722025
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016965D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452963 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016320D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452959 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911052D-01
MO Center= 8.0D-02, 6.1D-02, 4.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343843 2 C s 64 0.256423 3 C s
6 0.252696 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898858D-01
MO Center= -2.6D-01, 1.3D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341982 1 C s 64 -0.306989 3 C s
Vector 6 Occ=2.000000D+00 E=-5.579169D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300940 2 C s 64 -0.232578 3 C s
Vector 7 Occ=2.000000D+00 E=-4.717575D-01
MO Center= 4.6D-01, -6.8D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204389 3 C px 139 0.171893 9 H s
37 0.158797 2 C py 61 0.151034 3 C px
Vector 8 Occ=2.000000D+00 E=-4.268241D-01
MO Center= 2.2D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225567 3 C py 129 -0.182105 8 H s
36 0.175176 2 C px 62 0.165869 3 C py
7 -0.160744 1 C px
Vector 9 Occ=2.000000D+00 E=-4.170637D-01
MO Center= -1.2D+00, 5.6D-01, -9.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276477 1 C pz 99 0.204785 5 H s
5 0.197108 1 C pz 89 -0.184721 4 H s
13 0.166018 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.769844D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226661 1 C py 109 -0.180522 6 H s
4 0.163387 1 C py 65 -0.152491 3 C px
12 0.150108 1 C py
Vector 11 Occ=2.000000D+00 E=-3.501632D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178740 1 C px 119 -0.176338 7 H s
36 -0.171229 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631011D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274274 3 C pz 38 0.252574 2 C pz
71 0.235721 3 C pz 42 0.210037 2 C pz
63 0.183147 3 C pz 34 0.167259 2 C pz
Vector 13 Occ=0.000000D+00 E=-4.686282D-03
MO Center= -6.1D-01, 5.3D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.146235 1 C s 43 -3.700409 2 C s
72 2.449701 3 C s 44 1.835436 2 C px
121 -1.650192 7 H s 45 1.285778 2 C py
101 -1.041342 5 H s 131 -1.034720 8 H s
91 -1.025765 4 H s 111 -0.970600 6 H s
Vector 14 Occ=0.000000D+00 E= 7.050520D-04
MO Center= 5.6D-01, -3.2D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864867 2 C pz 75 -0.791097 3 C pz
72 -0.549580 3 C s 101 -0.514396 5 H s
43 0.495727 2 C s 42 0.424819 2 C pz
91 0.412242 4 H s 71 -0.356546 3 C pz
38 0.275428 2 C pz 14 -0.269785 1 C s
Vector 15 Occ=0.000000D+00 E= 1.556044D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.069707 1 C s 121 2.234717 7 H s
43 -1.840495 2 C s 141 1.805584 9 H s
72 -1.637370 3 C s 111 -1.635567 6 H s
45 -0.848500 2 C py 101 -0.669265 5 H s
73 -0.636357 3 C px 91 -0.621345 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734313D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.990075 3 C s 43 -4.313881 2 C s
131 -2.547410 8 H s 141 -1.151125 9 H s
91 1.117043 4 H s 121 0.998650 7 H s
101 0.902663 5 H s 73 -0.523644 3 C px
45 0.494117 2 C py 15 0.481693 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506810D-02
MO Center= -1.4D+00, 1.5D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.648823 5 H s 91 -3.276601 4 H s
43 -1.738849 2 C s 72 1.716655 3 C s
17 -1.606927 1 C pz 45 0.674255 2 C py
73 -0.466568 3 C px 46 0.461059 2 C pz
111 -0.426129 6 H s 14 0.276483 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487295D-02
MO Center= 7.4D-01, -8.4D-02, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.696881 9 H s 121 5.333743 7 H s
131 4.341819 8 H s 73 3.796382 3 C px
45 -3.084196 2 C py 44 -2.870078 2 C px
74 2.283673 3 C py 43 -2.263561 2 C s
91 -1.620202 4 H s 101 -1.366697 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576720D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.565145 6 H s 131 -4.083196 8 H s
72 -3.783026 3 C s 43 3.246558 2 C s
91 -2.357259 4 H s 141 2.177656 9 H s
16 2.087931 1 C py 101 -1.849107 5 H s
74 -1.791856 3 C py 44 1.708811 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871802D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.909761 2 C s 72 -11.132496 3 C s
14 -7.666699 1 C s 45 -4.936863 2 C py
121 4.481622 7 H s 15 -3.349123 1 C px
16 3.061827 1 C py 73 2.657585 3 C px
44 -2.515516 2 C px 101 -2.143075 5 H s
Vector 21 Occ=0.000000D+00 E= 8.759734D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.379267 2 C s 72 -3.115971 3 C s
14 -2.116158 1 C s 91 -1.875259 4 H s
45 -1.454334 2 C py 101 1.434456 5 H s
73 1.072727 3 C px 121 1.077328 7 H s
75 -0.963745 3 C pz 17 -0.693017 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.274356D-02
MO Center= -7.5D-01, -1.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.216395 2 C s 72 -4.800791 3 C s
17 -3.810084 1 C pz 46 2.540541 2 C pz
91 -2.355562 4 H s 14 -2.311378 1 C s
45 -2.030293 2 C py 101 1.641996 5 H s
73 1.169662 3 C px 90 -1.167101 4 H s
Vector 23 Occ=0.000000D+00 E= 9.855862D-02
MO Center= -3.8D-01, 1.1D+00, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.610881 2 C s 14 -17.741712 1 C s
72 -11.502352 3 C s 45 -5.782800 2 C py
73 5.793034 3 C px 44 -5.624223 2 C px
15 -5.229746 1 C px 121 5.236218 7 H s
141 -4.722954 9 H s 131 3.742495 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116807D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.961813 2 C s 14 -11.747075 1 C s
44 -5.763349 2 C px 73 4.500176 3 C px
72 -4.431305 3 C s 74 -2.485183 3 C py
121 2.301220 7 H s 111 2.215034 6 H s
141 -2.037663 9 H s 15 -2.018452 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218471D-01
MO Center= -8.6D-01, 5.3D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.307581 1 C s 72 4.302245 3 C s
43 -3.705858 2 C s 111 -3.545869 6 H s
44 3.448275 2 C px 91 -2.676200 4 H s
45 2.653434 2 C py 101 -2.491468 5 H s
141 -2.266052 9 H s 121 -2.154441 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377896D-01
MO Center= 3.0D-01, 1.2D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.711532 1 C s 72 -14.505268 3 C s
44 11.666710 2 C px 15 6.684299 1 C px
74 -5.953155 3 C py 121 -5.268461 7 H s
101 2.681042 5 H s 16 -2.517772 1 C py
91 2.449300 4 H s 131 -2.124331 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383044D-01
MO Center= 2.1D-01, -2.7D-01, 3.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.033313 1 C s 72 -7.046848 3 C s
43 -6.937409 2 C s 44 6.376642 2 C px
74 -5.063295 3 C py 131 -4.816022 8 H s
111 -3.621636 6 H s 121 3.057803 7 H s
15 3.021169 1 C px 141 2.257237 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450979D-01
MO Center= 2.2D-01, -3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.622017 3 C s 91 4.227551 4 H s
101 -3.431342 5 H s 131 -3.200448 8 H s
43 -2.891534 2 C s 17 2.547873 1 C pz
111 2.192086 6 H s 141 -2.042146 9 H s
68 -1.834906 3 C s 46 1.801283 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461451D-01
MO Center= 4.9D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.440993 3 C s 43 -6.334082 2 C s
131 -6.097017 8 H s 44 3.715366 2 C px
111 3.680181 6 H s 101 2.907839 5 H s
68 -2.730229 3 C s 74 -2.566086 3 C py
15 2.278084 1 C px 91 -2.064472 4 H s
Vector 30 Occ=0.000000D+00 E= 1.598606D-01
MO Center= 7.4D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.498914 3 C s 45 11.130152 2 C py
73 -9.826663 3 C px 14 -9.695569 1 C s
121 -9.592049 7 H s 141 9.101654 9 H s
131 -5.920891 8 H s 43 4.126372 2 C s
15 -3.473430 1 C px 16 -3.039934 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668268D-01
MO Center= -4.4D-01, 5.0D-02, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.391336 3 C s 43 -38.486732 2 C s
45 17.170949 2 C py 44 -16.518200 2 C px
74 14.542694 3 C py 14 -12.921888 1 C s
111 -10.715809 6 H s 16 -8.284808 1 C py
131 7.494339 8 H s 15 -4.738771 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870087D-01
MO Center= -1.1D+00, 8.5D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.188406 2 C s 91 3.096172 4 H s
72 -2.882256 3 C s 90 -2.546936 4 H s
101 -2.174568 5 H s 131 1.854990 8 H s
100 1.787500 5 H s 13 -1.749469 1 C pz
73 1.519026 3 C px 141 -1.310654 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974134D-01
MO Center= 5.6D-02, -1.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.249633 3 C s 43 -16.443563 2 C s
14 -7.580437 1 C s 73 -6.510524 3 C px
44 -5.927933 2 C px 45 4.840661 2 C py
141 4.064929 9 H s 74 3.039905 3 C py
131 -2.794524 8 H s 15 -2.468805 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083631D-01
MO Center= 1.5D-01, -2.7D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.324729 1 C s 43 -26.285740 2 C s
44 16.565862 2 C px 15 10.120076 1 C px
74 -5.490230 3 C py 131 -4.067380 8 H s
72 -3.953161 3 C s 68 3.844318 3 C s
130 -3.550496 8 H s 45 -2.047264 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243236D-01
MO Center= 3.3D-01, -1.2D-03, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.768398 2 C s 72 -58.197579 3 C s
45 -20.665998 2 C py 14 -19.999331 1 C s
74 -10.865970 3 C py 73 6.634980 3 C px
121 6.565085 7 H s 16 5.984488 1 C py
15 -4.424905 1 C px 39 -4.419332 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612827D-01
MO Center= -4.2D-02, 2.5D-01, -6.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.727265 1 C s 44 15.340188 2 C px
72 -11.422893 3 C s 74 -6.980005 3 C py
121 -6.767737 7 H s 15 6.434927 1 C px
73 -6.327150 3 C px 131 -5.804178 8 H s
141 5.822811 9 H s 43 -5.012803 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906306D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.042814 1 C s 72 -22.106381 3 C s
45 -8.695380 2 C py 10 7.803145 1 C s
73 6.966699 3 C px 100 -5.424956 5 H s
39 -5.188813 2 C s 90 -5.166535 4 H s
44 4.425971 2 C px 110 -4.433720 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502021D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.941135 2 C s 14 19.260351 1 C s
72 16.160753 3 C s 45 13.531027 2 C py
73 -13.258518 3 C px 44 12.319239 2 C px
121 -8.817113 7 H s 141 7.257875 9 H s
131 -6.994656 8 H s 10 5.607391 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761604D-01
MO Center= 2.8D-01, -2.8D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.088006 3 C s 68 8.670912 3 C s
39 -7.442841 2 C s 14 5.971220 1 C s
44 5.246876 2 C px 74 -4.417182 3 C py
43 4.309846 2 C s 41 3.908501 2 C py
70 3.899937 3 C py 45 -2.961177 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061124D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.467639 2 C s 68 -6.580307 3 C s
14 -5.952845 1 C s 72 -5.651244 3 C s
45 -4.143193 2 C py 44 -2.696963 2 C px
15 -2.468772 1 C px 121 2.297102 7 H s
64 2.229584 3 C s 39 -1.935457 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332990D-01
MO Center= -9.5D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.603834 2 C s 14 -5.915944 1 C s
39 -3.612371 2 C s 100 2.645593 5 H s
10 -2.526298 1 C s 17 -2.467042 1 C pz
73 -2.187200 3 C px 141 2.072714 9 H s
74 -1.601658 3 C py 130 -1.599201 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399514D-01
MO Center= -3.9D-01, 1.3D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.412024 2 C s 14 -11.434122 1 C s
72 -9.605942 3 C s 10 -5.528037 1 C s
74 -4.060416 3 C py 39 -3.338273 2 C s
131 -3.040923 8 H s 90 2.984709 4 H s
141 2.978223 9 H s 45 -2.413634 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594467D-01
MO Center= 7.8D-01, 2.2D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.655212 1 C s 39 -6.626991 2 C s
43 3.533679 2 C s 121 -3.432784 7 H s
120 -3.358318 7 H s 44 3.091678 2 C px
10 2.487339 1 C s 45 2.350571 2 C py
72 2.207053 3 C s 140 -1.999093 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761748D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.545388 3 C s 43 9.920353 2 C s
45 -6.956409 2 C py 16 5.241053 1 C py
111 4.943507 6 H s 68 -4.720072 3 C s
74 -4.391069 3 C py 44 4.178739 2 C px
131 -3.964320 8 H s 10 -3.731461 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060090D-01
MO Center= -4.7D-01, 2.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.848257 2 C s 72 -6.859971 3 C s
10 -3.361872 1 C s 45 -1.805941 2 C py
13 1.787556 1 C pz 14 -1.650283 1 C s
90 1.451040 4 H s 39 1.239364 2 C s
91 -1.162438 4 H s 6 1.088821 1 C s
center of mass
--------------
x = 0.05163496 y = -0.00368142 z = 0.00536250
moments of inertia (a.u.)
------------------
69.556300541353 59.741020349373 -19.318209742224
59.741020349373 165.146847000598 9.845195075598
-19.318209742224 9.845195075598 218.414568501599
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138471 -0.068935 -0.068935 -0.000601
1 0 1 0 0.094539 0.046427 0.046427 0.001685
1 0 0 1 -0.012349 -0.015805 -0.015805 0.019262
2 2 0 0 -14.575567 -58.008898 -58.008898 101.442229
2 1 1 0 0.026184 17.855587 17.855587 -35.684990
2 1 0 1 0.196729 -5.954036 -5.954036 12.104802
2 0 2 0 -14.241186 -28.902344 -28.902344 43.563502
2 0 1 1 -0.145047 3.020578 3.020578 -6.186203
2 0 0 2 -16.387426 -11.756498 -11.756498 7.125570
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000016 0.000016 -0.000081
2 C 0.598165 0.662835 0.010027 0.000066 0.000033 -0.000165
3 C 1.984932 -1.408575 0.296512 0.000024 -0.000064 0.000085
4 H -2.779608 1.767177 -1.959658 -0.000123 0.000194 0.000134
5 H -3.097793 1.673325 1.335401 0.000109 -0.000219 0.000134
6 H -3.003872 -1.179925 -0.397703 0.000007 0.000007 -0.000181
7 H 1.542040 2.484867 -0.010414 0.000015 -0.000044 -0.000177
8 H 1.134965 -3.270680 0.332985 -0.000010 0.000045 0.000145
9 H 4.014841 -1.315355 0.510963 -0.000071 0.000031 0.000107
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.52 |
----------------------------------------
| WALL | 0.01 | 4.53 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -117.95303154 -1.8D-06 0.00022 0.00011 0.00061 0.00171 97.2
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -117.95303154 -1.8D-06 0.00022 0.00011 0.00061 0.00171 97.2
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17386993 0.38071775 -0.14389602
2 C 6.0000 0.31653548 0.35075742 0.00530602
3 C 6.0000 1.05038059 -0.74538588 0.15690739
4 H 1.0000 -1.47090538 0.93515004 -1.03700661
5 H 1.0000 -1.63928141 0.88548557 0.70666378
6 H 1.0000 -1.58958084 -0.62438938 -0.21045535
7 H 1.0000 0.81601224 1.31493495 -0.00551100
8 H 1.0000 0.60059790 -1.73076967 0.17620784
9 H 1.0000 2.12456250 -0.69605575 0.27038996
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638079938
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0006012036 0.0016846675 0.0192619776
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08592
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
Task times cpu: 96.9s wall: 97.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Time after variat. SCF: 97.0
Time prior to 1st pass: 97.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231820
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530315337 -1.89D+02 2.87D-06 1.07D-07 99.3
d= 0,ls=0.0,diis 2 -117.9530315014 3.23D-08 5.26D-06 3.54D-07 101.6
Total DFT energy = -117.953031501368
One electron energy = -297.143419780624
Coulomb energy = 126.835183848772
Exchange-Corr. energy = -18.508603563357
Nuclear repulsion energy = 70.863807993842
Numeric. integr. density = 23.999997721870
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016958D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452963 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016335D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564841 3 C s 60 0.452953 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910845D-01
MO Center= 8.1D-02, 6.1D-02, 4.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343801 2 C s 64 0.256571 3 C s
6 0.252597 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898802D-01
MO Center= -2.6D-01, 1.3D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342025 1 C s 64 -0.306976 3 C s
Vector 6 Occ=2.000000D+00 E=-5.579122D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300986 2 C s 64 -0.232505 3 C s
Vector 7 Occ=2.000000D+00 E=-4.717602D-01
MO Center= 4.6D-01, -6.8D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204475 3 C px 139 0.171941 9 H s
37 0.158792 2 C py 61 0.151098 3 C px
Vector 8 Occ=2.000000D+00 E=-4.268242D-01
MO Center= 2.2D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225600 3 C py 129 -0.182120 8 H s
36 0.175085 2 C px 62 0.165891 3 C py
7 -0.160682 1 C px
Vector 9 Occ=2.000000D+00 E=-4.170284D-01
MO Center= -1.2D+00, 5.6D-01, -9.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276465 1 C pz 99 0.204789 5 H s
5 0.197100 1 C pz 89 -0.184720 4 H s
13 0.166019 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.769692D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226656 1 C py 109 -0.180491 6 H s
4 0.163384 1 C py 65 -0.152493 3 C px
12 0.150104 1 C py
Vector 11 Occ=2.000000D+00 E=-3.501522D-01
MO Center= 3.5D-01, -5.8D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178787 1 C px 119 -0.176392 7 H s
36 -0.171286 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631074D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274332 3 C pz 38 0.252511 2 C pz
71 0.235772 3 C pz 42 0.209977 2 C pz
63 0.183187 3 C pz 34 0.167217 2 C pz
Vector 13 Occ=0.000000D+00 E=-4.682465D-03
MO Center= -6.1D-01, 5.3D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.146506 1 C s 43 -3.701753 2 C s
72 2.451273 3 C s 44 1.835559 2 C px
121 -1.649986 7 H s 45 1.285996 2 C py
101 -1.041123 5 H s 131 -1.035448 8 H s
91 -1.025416 4 H s 111 -0.970662 6 H s
Vector 14 Occ=0.000000D+00 E= 7.064984D-04
MO Center= 5.6D-01, -3.2D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864977 2 C pz 75 -0.791100 3 C pz
72 -0.549617 3 C s 101 -0.514297 5 H s
43 0.495829 2 C s 42 0.424858 2 C pz
91 0.412199 4 H s 71 -0.356522 3 C pz
38 0.275447 2 C pz 14 -0.269988 1 C s
Vector 15 Occ=0.000000D+00 E= 1.556225D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.070129 1 C s 121 2.232467 7 H s
43 -1.834798 2 C s 141 1.808066 9 H s
72 -1.643693 3 C s 111 -1.635250 6 H s
45 -0.848632 2 C py 101 -0.670304 5 H s
73 -0.636299 3 C px 91 -0.622672 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733914D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.986300 3 C s 43 -4.314172 2 C s
131 -2.547918 8 H s 141 -1.148275 9 H s
91 1.116382 4 H s 121 1.002492 7 H s
101 0.902216 5 H s 73 -0.524297 3 C px
45 0.492177 2 C py 15 0.481383 1 C px
Vector 17 Occ=0.000000D+00 E= 3.507414D-02
MO Center= -1.4D+00, 1.5D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.648957 5 H s 91 -3.276538 4 H s
43 -1.739092 2 C s 72 1.717069 3 C s
17 -1.606880 1 C pz 45 0.674590 2 C py
73 -0.466766 3 C px 46 0.460886 2 C pz
111 -0.426370 6 H s 14 0.276536 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487276D-02
MO Center= 7.4D-01, -8.3D-02, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.696792 9 H s 121 5.334317 7 H s
131 4.342706 8 H s 73 3.796325 3 C px
45 -3.084370 2 C py 44 -2.870253 2 C px
74 2.284060 3 C py 43 -2.264441 2 C s
91 -1.620011 4 H s 101 -1.366343 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576741D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.565489 6 H s 131 -4.082033 8 H s
72 -3.782100 3 C s 43 3.244149 2 C s
91 -2.357633 4 H s 141 2.176924 9 H s
16 2.088013 1 C py 101 -1.849215 5 H s
74 -1.790888 3 C py 44 1.708401 2 C px
Vector 20 Occ=0.000000D+00 E= 7.872210D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.915183 2 C s 72 -11.137075 3 C s
14 -7.667842 1 C s 45 -4.938161 2 C py
121 4.482242 7 H s 15 -3.349250 1 C px
16 3.061958 1 C py 73 2.658499 3 C px
44 -2.515158 2 C px 101 -2.143245 5 H s
Vector 21 Occ=0.000000D+00 E= 8.758924D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.379448 2 C s 72 -3.116927 3 C s
14 -2.115438 1 C s 91 -1.876224 4 H s
45 -1.454533 2 C py 101 1.434929 5 H s
73 1.072708 3 C px 121 1.077350 7 H s
75 -0.964242 3 C pz 17 -0.694295 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.274764D-02
MO Center= -7.5D-01, -1.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.217209 2 C s 72 -4.800391 3 C s
17 -3.810023 1 C pz 46 2.540497 2 C pz
91 -2.355090 4 H s 14 -2.312388 1 C s
45 -2.030121 2 C py 101 1.641860 5 H s
73 1.169784 3 C px 90 -1.166878 4 H s
Vector 23 Occ=0.000000D+00 E= 9.856587D-02
MO Center= -3.8D-01, 1.1D+00, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.615332 2 C s 14 -17.744079 1 C s
72 -11.502588 3 C s 45 -5.782829 2 C py
73 5.793936 3 C px 44 -5.625444 2 C px
15 -5.230408 1 C px 121 5.235966 7 H s
141 -4.723245 9 H s 131 3.742076 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116783D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.953748 2 C s 14 -11.739767 1 C s
44 -5.760268 2 C px 73 4.499002 3 C px
72 -4.429785 3 C s 74 -2.485704 3 C py
121 2.300153 7 H s 111 2.216442 6 H s
141 -2.036896 9 H s 15 -2.015731 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218521D-01
MO Center= -8.6D-01, 5.3D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.310656 1 C s 72 4.305190 3 C s
43 -3.709845 2 C s 111 -3.545052 6 H s
44 3.449810 2 C px 91 -2.675814 4 H s
45 2.653479 2 C py 101 -2.491343 5 H s
141 -2.267031 9 H s 121 -2.153943 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377910D-01
MO Center= 3.0D-01, 1.1D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.823676 1 C s 72 -14.555471 3 C s
44 11.710617 2 C px 15 6.706216 1 C px
74 -5.988119 3 C py 121 -5.244550 7 H s
101 2.685366 5 H s 16 -2.532576 1 C py
91 2.453465 4 H s 131 -2.157444 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383048D-01
MO Center= 2.1D-01, -2.7D-01, 3.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.909421 1 C s 43 -6.927184 2 C s
72 -6.944432 3 C s 44 6.296366 2 C px
74 -5.024421 3 C py 131 -4.806076 8 H s
111 -3.622089 6 H s 121 3.093167 7 H s
15 2.973892 1 C px 141 2.263015 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450991D-01
MO Center= 2.3D-01, -3.8D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.675206 3 C s 91 4.214855 4 H s
101 -3.414218 5 H s 131 -3.234027 8 H s
43 -2.927709 2 C s 17 2.540318 1 C pz
111 2.215191 6 H s 141 -2.053892 9 H s
68 -1.851210 3 C s 46 1.794859 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461404D-01
MO Center= 4.9D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.403546 3 C s 43 -6.312124 2 C s
131 -6.074786 8 H s 44 3.707555 2 C px
111 3.670109 6 H s 101 2.927350 5 H s
68 -2.719550 3 C s 74 -2.556597 3 C py
15 2.272243 1 C px 91 -2.089915 4 H s
Vector 30 Occ=0.000000D+00 E= 1.598606D-01
MO Center= 7.4D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.456476 3 C s 45 11.117011 2 C py
73 -9.823324 3 C px 14 -9.681429 1 C s
121 -9.592835 7 H s 141 9.102758 9 H s
131 -5.928866 8 H s 43 4.156359 2 C s
15 -3.467250 1 C px 16 -3.032426 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668299D-01
MO Center= -4.4D-01, 5.1D-02, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.402658 3 C s 43 -38.479119 2 C s
45 17.180953 2 C py 44 -16.519272 2 C px
74 14.540495 3 C py 14 -12.937325 1 C s
111 -10.718290 6 H s 16 -8.287667 1 C py
131 7.488407 8 H s 15 -4.743781 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870243D-01
MO Center= -1.1D+00, 8.5D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.195211 2 C s 91 3.096194 4 H s
72 -2.886996 3 C s 90 -2.546869 4 H s
101 -2.174473 5 H s 131 1.855432 8 H s
100 1.787320 5 H s 13 -1.749397 1 C pz
73 1.520445 3 C px 141 -1.311262 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974211D-01
MO Center= 5.6D-02, -1.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.236226 3 C s 43 -16.429412 2 C s
14 -7.582105 1 C s 73 -6.509303 3 C px
44 -5.925670 2 C px 45 4.837446 2 C py
141 4.065193 9 H s 74 3.037143 3 C py
131 -2.794647 8 H s 15 -2.469117 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083582D-01
MO Center= 1.5D-01, -2.6D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.330946 1 C s 43 -26.312851 2 C s
44 16.565425 2 C px 15 10.121427 1 C px
74 -5.486305 3 C py 131 -4.067907 8 H s
72 -3.928437 3 C s 68 3.843684 3 C s
130 -3.550638 8 H s 45 -2.038212 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243218D-01
MO Center= 3.3D-01, -1.2D-03, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.763670 2 C s 72 -58.201688 3 C s
45 -20.665877 2 C py 14 -19.986645 1 C s
74 -10.869414 3 C py 73 6.633200 3 C px
121 6.562848 7 H s 16 5.984751 1 C py
15 -4.421490 1 C px 39 -4.419277 2 C s
Vector 36 Occ=0.000000D+00 E= 2.613021D-01
MO Center= -4.2D-02, 2.5D-01, -6.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.732573 1 C s 44 15.340466 2 C px
72 -11.416897 3 C s 74 -6.978726 3 C py
121 -6.768565 7 H s 15 6.435432 1 C px
73 -6.328029 3 C px 131 -5.803637 8 H s
141 5.822729 9 H s 43 -5.020936 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906387D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.040711 1 C s 72 -22.106509 3 C s
45 -8.696616 2 C py 10 7.803279 1 C s
73 6.968076 3 C px 100 -5.424931 5 H s
39 -5.189865 2 C s 90 -5.166551 4 H s
44 4.424557 2 C px 110 -4.433552 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502055D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.939956 2 C s 14 19.259702 1 C s
72 16.160639 3 C s 45 13.530613 2 C py
73 -13.257673 3 C px 44 12.317909 2 C px
121 -8.816352 7 H s 141 7.257432 9 H s
131 -6.994347 8 H s 10 5.607796 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761625D-01
MO Center= 2.8D-01, -2.8D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.085852 3 C s 68 8.672959 3 C s
39 -7.441595 2 C s 14 5.974042 1 C s
44 5.249072 2 C px 74 -4.418415 3 C py
43 4.306312 2 C s 41 3.908857 2 C py
70 3.900425 3 C py 45 -2.959140 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061138D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.470743 2 C s 68 -6.577302 3 C s
14 -5.950595 1 C s 72 -5.655498 3 C s
45 -4.144506 2 C py 44 -2.695231 2 C px
15 -2.468178 1 C px 121 2.297409 7 H s
64 2.229461 3 C s 39 -1.938973 2 C s
Vector 41 Occ=0.000000D+00 E= 4.333135D-01
MO Center= -9.5D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.606616 2 C s 14 -5.918408 1 C s
39 -3.612594 2 C s 100 2.645668 5 H s
10 -2.527497 1 C s 17 -2.466756 1 C pz
73 -2.187744 3 C px 141 2.073453 9 H s
74 -1.602671 3 C py 130 -1.600025 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399607D-01
MO Center= -3.9D-01, 1.3D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.408748 2 C s 14 -11.433369 1 C s
72 -9.606017 3 C s 10 -5.527946 1 C s
74 -4.060090 3 C py 39 -3.335805 2 C s
131 -3.040860 8 H s 90 2.984850 4 H s
141 2.978252 9 H s 45 -2.415151 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594501D-01
MO Center= 7.8D-01, 2.2D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.653763 1 C s 39 -6.626687 2 C s
43 3.534622 2 C s 121 -3.432083 7 H s
120 -3.357381 7 H s 44 3.092630 2 C px
10 2.486143 1 C s 45 2.348840 2 C py
72 2.207350 3 C s 140 -1.998962 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761830D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.539711 3 C s 43 9.910749 2 C s
45 -6.955947 2 C py 16 5.240562 1 C py
111 4.942858 6 H s 68 -4.721836 3 C s
74 -4.389227 3 C py 44 4.177144 2 C px
131 -3.963616 8 H s 10 -3.729822 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060246D-01
MO Center= -4.7D-01, 2.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.864681 2 C s 72 -6.873066 3 C s
10 -3.374108 1 C s 45 -1.809263 2 C py
13 1.786457 1 C pz 14 -1.655714 1 C s
90 1.451876 4 H s 39 1.242366 2 C s
91 -1.162762 4 H s 6 1.092708 1 C s
center of mass
--------------
x = 0.05163496 y = -0.00368142 z = 0.00536250
moments of inertia (a.u.)
------------------
69.556300541353 59.741020349373 -19.318209742224
59.741020349373 165.146847000598 9.845195075598
-19.318209742224 9.845195075598 218.414568501599
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.139014 -0.069206 -0.069206 -0.000601
1 0 1 0 0.095414 0.046865 0.046865 0.001685
1 0 0 1 -0.012491 -0.015876 -0.015876 0.019262
2 2 0 0 -14.577415 -58.009822 -58.009822 101.442229
2 1 1 0 0.027277 17.856133 17.856133 -35.684990
2 1 0 1 0.196511 -5.954146 -5.954146 12.104802
2 0 2 0 -14.241960 -28.902731 -28.902731 43.563502
2 0 1 1 -0.144922 3.020641 3.020641 -6.186203
2 0 0 2 -16.387702 -11.756636 -11.756636 7.125570
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_44397/dft-b3lyp-C3H6-44397.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 102.3 date: Fri Mar 11 18:29:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 102.1
Time prior to 1st pass: 102.1
Resetting Diis
Total DFT energy = -117.953007468987
One electron energy = -297.241099993608
Coulomb energy = 126.883345540519
Exchange-Corr. energy = -18.508637489601
Nuclear repulsion energy = 70.913384473702
Numeric. integr. density = 23.999997989375
Total iterative time = 10.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.208293 0.719452 -0.271924 0.004849 0.000122 -0.000081
2 C 0.598165 0.662835 0.010027 0.000000 0.000000 0.000000
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 120.4 date: Fri Mar 11 18:29:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 120.1
Time prior to 1st pass: 120.1
Resetting Diis
Total DFT energy = -117.953007517657
One electron energy = -297.045401838562
Coulomb energy = 126.786459376649
Exchange-Corr. energy = -18.508548193341
Nuclear repulsion energy = 70.814483137598
Numeric. integr. density = 23.999997421076
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.228293 0.719452 -0.271924 -0.004776 -0.000090 -0.000051
2 C 0.598165 0.662835 0.010027 0.000000 0.000000 0.000000
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 138.2 date: Fri Mar 11 18:30:16 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 138.0
Time prior to 1st pass: 138.0
Resetting Diis
Total DFT energy = -117.953002831235
One electron energy = -297.126279208648
Coulomb energy = 126.826183834291
Exchange-Corr. energy = -18.508571105689
Nuclear repulsion energy = 70.855663648811
Numeric. integr. density = 23.999997738671
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.729452 -0.271924 0.000061 0.005719 -0.000103
2 C 0.598165 0.662835 0.010027 0.000000 0.000000 0.000000
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 156.1 date: Fri Mar 11 18:30:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 155.8
Time prior to 1st pass: 155.8
Resetting Diis
Total DFT energy = -117.953002836228
One electron energy = -297.159572107413
Coulomb energy = 126.843337422865
Exchange-Corr. energy = -18.508613030119
Nuclear repulsion energy = 70.871844878439
Numeric. integr. density = 23.999997713110
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.709452 -0.271924 -0.000152 -0.005771 -0.000065
2 C 0.598165 0.662835 0.010027 0.000000 0.000000 0.000000
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 173.9 date: Fri Mar 11 18:30:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 173.6
Time prior to 1st pass: 173.6
Resetting Diis
Total DFT energy = -117.953006065440
One electron energy = -297.153981604311
Coulomb energy = 126.840271155178
Exchange-Corr. energy = -18.508617091857
Nuclear repulsion energy = 70.869321475550
Numeric. integr. density = 23.999997925873
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.261924 -0.000057 0.000046 0.005182
2 C 0.598165 0.662835 0.010027 0.000000 0.000000 0.000000
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 191.8 date: Fri Mar 11 18:31:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 191.5
Time prior to 1st pass: 191.5
Resetting Diis
Total DFT energy = -117.953004396439
One electron energy = -297.131804670956
Coulomb energy = 126.829216210509
Exchange-Corr. energy = -18.508566290376
Nuclear repulsion energy = 70.858150354385
Numeric. integr. density = 23.999997542941
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.281924 -0.000029 0.000086 -0.005349
2 C 0.598165 0.662835 0.010027 0.000000 0.000000 0.000000
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 209.7 date: Fri Mar 11 18:31:27 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 209.3
Time prior to 1st pass: 209.3
Resetting Diis
Total DFT energy = -117.953000518030
One electron energy = -297.120234197795
Coulomb energy = 126.824968814983
Exchange-Corr. energy = -18.509367030891
Nuclear repulsion energy = 70.851631895672
Numeric. integr. density = 23.999997875587
Total iterative time = 10.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.002120 -0.000067 -0.000224
2 C 0.608165 0.662835 0.010027 0.006165 -0.000966 0.000375
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 228.9 date: Fri Mar 11 18:31:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 228.4
Time prior to 1st pass: 228.4
Resetting Diis
Total DFT energy = -117.953001033372
One electron energy = -297.166355170782
Coulomb energy = 126.844903834617
Exchange-Corr. energy = -18.507839426163
Nuclear repulsion energy = 70.876289728955
Numeric. integr. density = 23.999997570392
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.002168 0.000101 0.000079
2 C 0.588165 0.662835 0.010027 -0.006145 0.001047 -0.000715
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 247.8 date: Fri Mar 11 18:32:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 247.4
Time prior to 1st pass: 247.4
Resetting Diis
Total DFT energy = -117.952991567494
One electron energy = -297.064874145799
Coulomb energy = 126.794413960494
Exchange-Corr. energy = -18.507405914627
Nuclear repulsion energy = 70.824874532438
Numeric. integr. density = 23.999997313890
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000034 -0.000878 -0.000068
2 C 0.598165 0.672835 0.010027 -0.000897 0.007944 -0.000692
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 266.8 date: Fri Mar 11 18:32:24 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 266.4
Time prior to 1st pass: 266.4
Resetting Diis
Total DFT energy = -117.952991813156
One electron energy = -297.212730650818
Coulomb energy = 126.865903630302
Exchange-Corr. energy = -18.509078705086
Nuclear repulsion energy = 70.902913912447
Numeric. integr. density = 23.999998087991
Total iterative time = 6.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000030 0.000909 -0.000084
2 C 0.598165 0.652835 0.010027 0.001121 -0.007853 0.000369
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 281.8 date: Fri Mar 11 18:32:39 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 281.3
Time prior to 1st pass: 281.3
Resetting Diis
Total DFT energy = -117.953025212427
One electron energy = -297.146512736888
Coulomb energy = 126.836926539589
Exchange-Corr. energy = -18.508772403291
Nuclear repulsion energy = 70.865333388163
Numeric. integr. density = 23.999997657399
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000156 0.000026 -0.000818
2 C 0.598165 0.662835 0.020027 0.000585 -0.000478 0.001427
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 300.8 date: Fri Mar 11 18:32:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 300.3
Time prior to 1st pass: 300.3
Resetting Diis
Total DFT energy = -117.953021909567
One electron energy = -297.138840168870
Coulomb energy = 126.832408813092
Exchange-Corr. energy = -18.508395065596
Nuclear repulsion energy = 70.861804511808
Numeric. integr. density = 23.999997779838
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000127 0.000011 0.000662
2 C 0.598165 0.662835 0.000027 -0.000504 0.000581 -0.001768
3 C 1.984932 -1.408575 0.296512 0.000000 0.000000 0.000000
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 319.8 date: Fri Mar 11 18:33:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 319.2
Time prior to 1st pass: 319.2
Resetting Diis
Total DFT energy = -117.952995313932
One electron energy = -297.060232633537
Coulomb energy = 126.794135130900
Exchange-Corr. energy = -18.507957472343
Nuclear repulsion energy = 70.821059661048
Numeric. integr. density = 23.999997630179
Total iterative time = 6.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000245 0.000328 -0.000127
2 C 0.598165 0.662835 0.010027 -0.002393 0.002020 -0.000503
3 C 1.994932 -1.408575 0.296512 0.007059 -0.000939 0.000783
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 335.0 date: Fri Mar 11 18:33:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 334.5
Time prior to 1st pass: 334.5
Resetting Diis
Total DFT energy = -117.952996965532
One electron energy = -297.229967526063
Coulomb energy = 126.879861693975
Exchange-Corr. energy = -18.509582829891
Nuclear repulsion energy = 70.906691696446
Numeric. integr. density = 23.999997827179
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000221 -0.000291 -0.000028
2 C 0.598165 0.662835 0.010027 0.002459 -0.001929 0.000167
3 C 1.974932 -1.408575 0.296512 -0.006928 0.000856 -0.000609
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 354.3 date: Fri Mar 11 18:33:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 353.7
Time prior to 1st pass: 353.7
Resetting Diis
Total DFT energy = -117.952993647576
One electron energy = -297.238945049965
Coulomb energy = 126.884284771098
Exchange-Corr. energy = -18.509897876205
Nuclear repulsion energy = 70.911564507496
Numeric. integr. density = 23.999997724338
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000047 0.000038 -0.000070
2 C 0.598165 0.662835 0.010027 0.002034 -0.004122 0.000287
3 C 1.984932 -1.398575 0.296512 -0.000946 0.007632 -0.000465
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 373.6 date: Fri Mar 11 18:34:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 373.1
Time prior to 1st pass: 373.1
Resetting Diis
Total DFT energy = -117.952992541646
One electron energy = -297.048195088805
Coulomb energy = 126.786235255623
Exchange-Corr. energy = -18.507356033603
Nuclear repulsion energy = 70.816323325139
Numeric. integr. density = 23.999997695186
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000076 -0.000002 -0.000085
2 C 0.598165 0.662835 0.010027 -0.001865 0.004145 -0.000608
3 C 1.984932 -1.418575 0.296512 0.000853 -0.007751 0.000619
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 392.9 date: Fri Mar 11 18:34:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 392.4
Time prior to 1st pass: 392.4
Resetting Diis
Total DFT energy = -117.953024863532
One electron energy = -297.127275966078
Coulomb energy = 126.826642630489
Exchange-Corr. energy = -18.508390526127
Nuclear repulsion energy = 70.855998998184
Numeric. integr. density = 23.999997791475
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000046 0.000049 -0.000004
2 C 0.598165 0.662835 0.010027 -0.000292 0.000508 -0.000749
3 C 1.984932 -1.408575 0.306512 0.000719 -0.000601 0.001251
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 412.3 date: Fri Mar 11 18:34:50 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 411.7
Time prior to 1st pass: 411.7
Resetting Diis
Total DFT energy = -117.953026567096
One electron energy = -297.158167624553
Coulomb energy = 126.842701551122
Exchange-Corr. energy = -18.508770274573
Nuclear repulsion energy = 70.871209780908
Numeric. integr. density = 23.999997643954
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000019 -0.000012 -0.000151
2 C 0.598165 0.662835 0.010027 0.000379 -0.000394 0.000407
3 C 1.984932 -1.408575 0.286512 -0.000675 0.000482 -0.001083
4 H -2.779608 1.767177 -1.959658 0.000000 0.000000 0.000000
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 431.6 date: Fri Mar 11 18:35:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 431.0
Time prior to 1st pass: 431.0
Resetting Diis
Total DFT energy = -117.953029209312
One electron energy = -297.160130164235
Coulomb energy = 126.843912472954
Exchange-Corr. energy = -18.509183313175
Nuclear repulsion energy = 70.872371795144
Numeric. integr. density = 23.999997682911
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000635 0.000334 -0.000641
2 C 0.598165 0.662835 0.010027 -0.000060 0.000258 -0.000455
3 C 1.984932 -1.408575 0.296512 -0.000018 -0.000080 0.000084
4 H -2.769608 1.767177 -1.959658 0.000584 -0.000186 0.000751
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 451.0 date: Fri Mar 11 18:35:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 450.4
Time prior to 1st pass: 450.4
Resetting Diis
Total DFT energy = -117.953026834372
One electron energy = -297.126021697915
Coulomb energy = 126.825794212543
Exchange-Corr. energy = -18.507998359635
Nuclear repulsion energy = 70.855199010636
Numeric. integr. density = 23.999997774088
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000615 -0.000298 0.000487
2 C 0.598165 0.662835 0.010027 0.000150 -0.000152 0.000116
3 C 1.984932 -1.408575 0.296512 0.000062 -0.000041 0.000085
4 H -2.789608 1.767177 -1.959658 -0.000828 0.000568 -0.000475
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 470.3 date: Fri Mar 11 18:35:48 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 469.7
Time prior to 1st pass: 469.7
Resetting Diis
Total DFT energy = -117.953023708514
One electron energy = -297.123975251741
Coulomb energy = 126.824677440440
Exchange-Corr. energy = -18.507596052454
Nuclear repulsion energy = 70.853870155241
Numeric. integr. density = 23.999997827872
Total iterative time = 10.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000285 -0.001118 0.000991
2 C 0.598165 0.662835 0.010027 0.000074 0.000038 -0.000178
3 C 1.984932 -1.408575 0.296512 0.000024 -0.000049 0.000088
4 H -2.779608 1.777177 -1.959658 -0.000493 0.001385 -0.001045
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 489.7 date: Fri Mar 11 18:36:07 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 489.0
Time prior to 1st pass: 489.0
Resetting Diis
Total DFT energy = -117.953027448447
One electron energy = -297.162195384700
Coulomb energy = 126.845034505026
Exchange-Corr. energy = -18.509589495342
Nuclear repulsion energy = 70.873722926568
Numeric. integr. density = 23.999997631424
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000319 0.001153 -0.001165
2 C 0.598165 0.662835 0.010027 0.000017 0.000067 -0.000159
3 C 1.984932 -1.408575 0.296512 0.000020 -0.000072 0.000081
4 H -2.779608 1.757177 -1.959658 0.000260 -0.001004 0.001341
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 508.9 date: Fri Mar 11 18:36:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 508.2
Time prior to 1st pass: 508.2
Resetting Diis
Total DFT energy = -117.953018176475
One electron energy = -297.172732566094
Coulomb energy = 126.850570679075
Exchange-Corr. energy = -18.510179549843
Nuclear repulsion energy = 70.879323260387
Numeric. integr. density = 23.999997735415
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000580 0.001121 -0.002281
2 C 0.598165 0.662835 0.010027 0.000039 0.000059 -0.000168
3 C 1.984932 -1.408575 0.296512 0.000020 -0.000070 0.000084
4 H -2.779608 1.767177 -1.949658 0.000504 -0.001023 0.002541
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 528.2 date: Fri Mar 11 18:36:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 527.5
Time prior to 1st pass: 527.5
Resetting Diis
Total DFT energy = -117.953021149344
One electron energy = -297.113543031883
Coulomb energy = 126.819176252626
Exchange-Corr. energy = -18.507015184079
Nuclear repulsion energy = 70.848360813992
Numeric. integr. density = 23.999997717793
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000529 -0.001043 0.002079
2 C 0.598165 0.662835 0.010027 0.000053 0.000046 -0.000168
3 C 1.984932 -1.408575 0.296512 0.000024 -0.000051 0.000084
4 H -2.779608 1.767177 -1.969658 -0.000721 0.001364 -0.002215
5 H -3.097793 1.673325 1.335401 0.000000 0.000000 0.000000
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 547.8 date: Fri Mar 11 18:37:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 547.1
Time prior to 1st pass: 547.1
Resetting Diis
Total DFT energy = -117.953025387623
One electron energy = -297.165682629595
Coulomb energy = 126.846822122778
Exchange-Corr. energy = -18.509474327977
Nuclear repulsion energy = 70.875309447171
Numeric. integr. density = 23.999997359036
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000898 0.000495 0.000780
2 C 0.598165 0.662835 0.010027 -0.000121 0.000242 0.000088
3 C 1.984932 -1.408575 0.296512 -0.000008 -0.000082 0.000079
4 H -2.779608 1.767177 -1.959658 -0.000085 0.000146 0.000076
5 H -3.087793 1.673325 1.335401 0.001109 -0.000775 -0.000794
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 567.3 date: Fri Mar 11 18:37:25 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 566.6
Time prior to 1st pass: 566.6
Resetting Diis
Total DFT energy = -117.953027756980
One electron energy = -297.120519596284
Coulomb energy = 126.822914526382
Exchange-Corr. energy = -18.507711191738
Nuclear repulsion energy = 70.852288504660
Numeric. integr. density = 23.999998056222
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000875 -0.000453 -0.000923
2 C 0.598165 0.662835 0.010027 0.000211 -0.000136 -0.000423
3 C 1.984932 -1.408575 0.296512 0.000052 -0.000039 0.000090
4 H -2.779608 1.767177 -1.959658 -0.000154 0.000235 0.000200
5 H -3.107793 1.673325 1.335401 -0.000881 0.000320 0.001037
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 586.9 date: Fri Mar 11 18:37:44 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 586.1
Time prior to 1st pass: 586.1
Resetting Diis
Total DFT energy = -117.953028493376
One electron energy = -297.125449713509
Coulomb energy = 126.825465739054
Exchange-Corr. energy = -18.507683309852
Nuclear repulsion energy = 70.854638790931
Numeric. integr. density = 23.999997721711
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000432 -0.000991 -0.001007
2 C 0.598165 0.662835 0.010027 0.000079 0.000038 -0.000156
3 C 1.984932 -1.408575 0.296512 0.000026 -0.000049 0.000083
4 H -2.779608 1.767177 -1.959658 -0.000194 0.000268 0.000272
5 H -3.097793 1.683325 1.335401 -0.000428 0.000836 0.001149
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 606.6 date: Fri Mar 11 18:38:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 605.8
Time prior to 1st pass: 605.8
Resetting Diis
Total DFT energy = -117.953024010228
One electron energy = -297.160708449745
Coulomb energy = 126.844241055296
Exchange-Corr. energy = -18.509501157053
Nuclear repulsion energy = 70.872944541274
Numeric. integr. density = 23.999997711429
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000468 0.001024 0.000866
2 C 0.598165 0.662835 0.010027 0.000013 0.000067 -0.000181
3 C 1.984932 -1.408575 0.296512 0.000018 -0.000072 0.000085
4 H -2.779608 1.767177 -1.959658 -0.000044 0.000113 0.000004
5 H -3.097793 1.663325 1.335401 0.000666 -0.001283 -0.000910
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 625.8 date: Fri Mar 11 18:38:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 625.0
Time prior to 1st pass: 625.0
Resetting Diis
Total DFT energy = -117.953019396075
One electron energy = -297.116577389584
Coulomb energy = 126.820786709684
Exchange-Corr. energy = -18.507103634883
Nuclear repulsion energy = 70.849874918708
Numeric. integr. density = 23.999997754157
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000799 -0.000904 -0.002070
2 C 0.598165 0.662835 0.010027 0.000030 0.000083 -0.000112
3 C 1.984932 -1.408575 0.296512 0.000015 -0.000054 0.000084
4 H -2.779608 1.767177 -1.959658 -0.000010 0.000064 -0.000089
5 H -3.097793 1.673325 1.345401 -0.000785 0.000789 0.002304
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 645.2 date: Fri Mar 11 18:38:43 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 644.3
Time prior to 1st pass: 644.3
Resetting Diis
Total DFT energy = -117.953021742672
One electron energy = -297.169673327648
Coulomb energy = 126.848949346102
Exchange-Corr. energy = -18.510089519407
Nuclear repulsion energy = 70.877791758280
Numeric. integr. density = 23.999997694119
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000858 0.000974 0.001954
2 C 0.598165 0.662835 0.010027 0.000063 0.000021 -0.000226
3 C 1.984932 -1.408575 0.296512 0.000029 -0.000067 0.000085
4 H -2.779608 1.767177 -1.959658 -0.000230 0.000318 0.000368
5 H -3.097793 1.673325 1.325401 0.001046 -0.001270 -0.002089
6 H -3.003872 -1.179925 -0.397703 0.000000 0.000000 0.000000
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 665.9 date: Fri Mar 11 18:39:03 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 665.0
Time prior to 1st pass: 665.0
Resetting Diis
Total DFT energy = -117.953026866611
One electron energy = -297.166025193930
Coulomb energy = 126.846788539028
Exchange-Corr. energy = -18.509394102065
Nuclear repulsion energy = 70.875603890356
Numeric. integr. density = 23.999997664248
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000842 -0.000866 -0.000141
2 C 0.598165 0.662835 0.010027 -0.000095 -0.000286 -0.000186
3 C 1.984932 -1.408575 0.296512 0.000043 -0.000070 0.000090
4 H -2.779608 1.767177 -1.959658 -0.000093 0.000273 0.000157
5 H -3.097793 1.673325 1.335401 0.000165 -0.000095 0.000121
6 H -2.993872 -1.179925 -0.397703 0.000931 0.001006 -0.000108
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 685.3 date: Fri Mar 11 18:39:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 684.4
Time prior to 1st pass: 684.4
Resetting Diis
Total DFT energy = -117.953026997193
One electron energy = -297.120161474851
Coulomb energy = 126.822932644326
Exchange-Corr. energy = -18.507789621518
Nuclear repulsion energy = 70.851991454850
Numeric. integr. density = 23.999997772721
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000821 0.000893 -0.000014
2 C 0.598165 0.662835 0.010027 0.000184 0.000388 -0.000152
3 C 1.984932 -1.408575 0.296512 0.000000 -0.000051 0.000079
4 H -2.779608 1.767177 -1.959658 -0.000146 0.000109 0.000120
5 H -3.097793 1.673325 1.335401 0.000066 -0.000353 0.000132
6 H -3.013872 -1.179925 -0.397703 -0.000918 -0.000977 -0.000252
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 704.7 date: Fri Mar 11 18:39:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 703.8
Time prior to 1st pass: 703.8
Resetting Diis
Total DFT energy = -117.953016467301
One electron energy = -297.173856096435
Coulomb energy = 126.851265628956
Exchange-Corr. energy = -18.510405850185
Nuclear repulsion energy = 70.879979850363
Numeric. integr. density = 23.999997958688
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000940 -0.002762 -0.000225
2 C 0.598165 0.662835 0.010027 0.000044 0.000059 -0.000166
3 C 1.984932 -1.408575 0.296512 0.000035 -0.000043 0.000085
4 H -2.779608 1.767177 -1.959658 -0.000171 0.000049 0.000122
5 H -3.097793 1.673325 1.335401 0.000068 -0.000355 0.000124
6 H -3.003872 -1.169925 -0.397703 0.001020 0.003019 -0.000015
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 724.1 date: Fri Mar 11 18:40:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 723.2
Time prior to 1st pass: 723.2
Resetting Diis
Total DFT energy = -117.953016949159
One electron energy = -297.112454809044
Coulomb energy = 126.818490006837
Exchange-Corr. energy = -18.506793031671
Nuclear repulsion energy = 70.847740884719
Numeric. integr. density = 23.999997453222
Total iterative time = 10.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000871 0.002719 0.000064
2 C 0.598165 0.662835 0.010027 0.000049 0.000048 -0.000171
3 C 1.984932 -1.408575 0.296512 0.000008 -0.000078 0.000083
4 H -2.779608 1.767177 -1.959658 -0.000068 0.000332 0.000156
5 H -3.097793 1.673325 1.335401 0.000162 -0.000094 0.000128
6 H -3.003872 -1.189925 -0.397703 -0.000962 -0.002921 -0.000339
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 743.6 date: Fri Mar 11 18:40:21 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 742.6
Time prior to 1st pass: 742.6
Resetting Diis
Total DFT energy = -117.953031057405
One electron energy = -297.146373752402
Coulomb energy = 126.836576881278
Exchange-Corr. energy = -18.508715811910
Nuclear repulsion energy = 70.865481625629
Numeric. integr. density = 23.999997588923
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000079 -0.000121 -0.000562
2 C 0.598165 0.662835 0.010027 0.000041 0.000021 -0.000177
3 C 1.984932 -1.408575 0.296512 0.000023 -0.000062 0.000080
4 H -2.779608 1.767177 -1.959658 -0.000013 0.000438 0.000165
5 H -3.097793 1.673325 1.335401 0.000013 -0.000462 0.000116
6 H -3.003872 -1.179925 -0.387703 0.000079 0.000168 0.000284
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 762.9 date: Fri Mar 11 18:40:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 761.9
Time prior to 1st pass: 761.9
Resetting Diis
Total DFT energy = -117.953027385359
One electron energy = -297.139687849070
Coulomb energy = 126.833072678426
Exchange-Corr. energy = -18.508462474002
Nuclear repulsion energy = 70.862050259287
Numeric. integr. density = 23.999997865702
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000055 0.000168 0.000410
2 C 0.598165 0.662835 0.010027 0.000050 0.000083 -0.000160
3 C 1.984932 -1.408575 0.296512 0.000021 -0.000060 0.000088
4 H -2.779608 1.767177 -1.959658 -0.000226 -0.000057 0.000111
5 H -3.097793 1.673325 1.335401 0.000218 0.000012 0.000137
6 H -3.003872 -1.179925 -0.407703 -0.000066 -0.000157 -0.000647
7 H 1.542040 2.484867 -0.010414 0.000000 0.000000 0.000000
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 782.4 date: Fri Mar 11 18:41:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 781.4
Time prior to 1st pass: 781.4
Resetting Diis
Total DFT energy = -117.953024492534
One electron energy = -297.123747631222
Coulomb energy = 126.824689533901
Exchange-Corr. energy = -18.507745387474
Nuclear repulsion energy = 70.853778992260
Numeric. integr. density = 23.999997581763
Total iterative time = 6.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000123 -0.000258 -0.000079
2 C 0.598165 0.662835 0.010027 -0.001091 -0.001051 -0.000169
3 C 1.984932 -1.408575 0.296512 0.000116 0.000138 0.000074
4 H -2.779608 1.767177 -1.959658 -0.000110 0.000194 0.000135
5 H -3.097793 1.673325 1.335401 0.000122 -0.000221 0.000132
6 H -3.003872 -1.179925 -0.397703 -0.000051 0.000018 -0.000186
7 H 1.552040 2.484867 -0.010414 0.001205 0.001092 -0.000154
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 797.8 date: Fri Mar 11 18:41:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 796.8
Time prior to 1st pass: 796.8
Resetting Diis
Total DFT energy = -117.953025712882
One electron energy = -297.162397314819
Coulomb energy = 126.845075397947
Exchange-Corr. energy = -18.509520483987
Nuclear repulsion energy = 70.873816687978
Numeric. integr. density = 23.999997869001
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000108 0.000298 -0.000074
2 C 0.598165 0.662835 0.010027 0.001189 0.001179 -0.000167
3 C 1.984932 -1.408575 0.296512 -0.000083 -0.000243 0.000092
4 H -2.779608 1.767177 -1.959658 -0.000130 0.000186 0.000144
5 H -3.097793 1.673325 1.335401 0.000109 -0.000229 0.000119
6 H -3.003872 -1.179925 -0.397703 0.000067 0.000002 -0.000175
7 H 1.532040 2.484867 -0.010414 -0.001185 -0.001227 -0.000199
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 817.2 date: Fri Mar 11 18:41:35 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 816.2
Time prior to 1st pass: 816.2
Resetting Diis
Total DFT energy = -117.953017457935
One electron energy = -297.109155327397
Coulomb energy = 126.818305395072
Exchange-Corr. energy = -18.507049430048
Nuclear repulsion energy = 70.844881904437
Numeric. integr. density = 23.999997824728
Total iterative time = 6.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000002 0.000046 -0.000075
2 C 0.598165 0.662835 0.010027 -0.001010 -0.002543 -0.000137
3 C 1.984932 -1.408575 0.296512 -0.000119 -0.000296 0.000089
4 H -2.779608 1.767177 -1.959658 -0.000123 0.000191 0.000142
5 H -3.097793 1.673325 1.335401 0.000111 -0.000226 0.000121
6 H -3.003872 -1.179925 -0.397703 0.000018 0.000025 -0.000179
7 H 1.542040 2.494867 -0.010414 0.001153 0.002760 -0.000225
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 832.6 date: Fri Mar 11 18:41:50 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 831.6
Time prior to 1st pass: 831.6
Resetting Diis
Total DFT energy = -117.953016643405
One electron energy = -297.179847904662
Coulomb energy = 126.854392827325
Exchange-Corr. energy = -18.510406420049
Nuclear repulsion energy = 70.882844853980
Numeric. integr. density = 23.999997623407
Total iterative time = 10.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000031 -0.000011 -0.000080
2 C 0.598165 0.662835 0.010027 0.001143 0.002741 -0.000203
3 C 1.984932 -1.408575 0.296512 0.000163 0.000180 0.000079
4 H -2.779608 1.767177 -1.959658 -0.000113 0.000187 0.000140
5 H -3.097793 1.673325 1.335401 0.000123 -0.000225 0.000127
6 H -3.003872 -1.179925 -0.397703 -0.000001 -0.000002 -0.000182
7 H 1.542040 2.474867 -0.010414 -0.001177 -0.002945 -0.000127
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 852.5 date: Fri Mar 11 18:42:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 851.1
Time prior to 1st pass: 851.1
Resetting Diis
Total DFT energy = -117.953031962864
One electron energy = -297.143452357982
Coulomb energy = 126.835049717656
Exchange-Corr. energy = -18.508610659342
Nuclear repulsion energy = 70.863981336804
Numeric. integr. density = 23.999997589222
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000033 -0.000007 -0.000051
2 C 0.598165 0.662835 0.010027 0.000041 0.000075 -0.000585
3 C 1.984932 -1.408575 0.296512 0.000035 -0.000020 0.000150
4 H -2.779608 1.767177 -1.959658 -0.000112 0.000189 0.000141
5 H -3.097793 1.673325 1.335401 0.000108 -0.000224 0.000128
6 H -3.003872 -1.179925 -0.397703 -0.000001 0.000009 -0.000163
7 H 1.542040 2.484867 -0.000414 0.000039 -0.000093 0.000088
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 871.9 date: Fri Mar 11 18:42:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 870.5
Time prior to 1st pass: 870.5
Resetting Diis
Total DFT energy = -117.953028483764
One electron energy = -297.142584483350
Coulomb energy = 126.834579746848
Exchange-Corr. energy = -18.508567936064
Nuclear repulsion energy = 70.863544188802
Numeric. integr. density = 23.999997856210
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000005 0.000043 -0.000104
2 C 0.598165 0.662835 0.010027 0.000046 0.000016 0.000249
3 C 1.984932 -1.408575 0.296512 0.000008 -0.000100 0.000018
4 H -2.779608 1.767177 -1.959658 -0.000128 0.000193 0.000135
5 H -3.097793 1.673325 1.335401 0.000123 -0.000224 0.000125
6 H -3.003872 -1.179925 -0.397703 0.000018 0.000011 -0.000198
7 H 1.542040 2.484867 -0.020414 -0.000006 0.000004 -0.000442
8 H 1.134965 -3.270680 0.332985 0.000000 0.000000 0.000000
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 891.3 date: Fri Mar 11 18:42:49 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 889.9
Time prior to 1st pass: 889.9
Resetting Diis
Total DFT energy = -117.953025500933
One electron energy = -297.146685596541
Coulomb energy = 126.834950665422
Exchange-Corr. energy = -18.509147458566
Nuclear repulsion energy = 70.867856888752
Numeric. integr. density = 23.999998001515
Total iterative time = 6.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000003 0.000032 -0.000067
2 C 0.598165 0.662835 0.010027 0.000145 0.000222 -0.000176
3 C 1.984932 -1.408575 0.296512 -0.001055 -0.001139 0.000078
4 H -2.779608 1.767177 -1.959658 -0.000118 0.000189 0.000139
5 H -3.097793 1.673325 1.335401 0.000114 -0.000224 0.000126
6 H -3.003872 -1.179925 -0.397703 0.000010 0.000004 -0.000181
7 H 1.542040 2.484867 -0.010414 0.000005 -0.000023 -0.000192
8 H 1.144965 -3.270680 0.332985 0.001027 0.001161 0.000156
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 906.9 date: Fri Mar 11 18:43:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 905.3
Time prior to 1st pass: 905.3
Resetting Diis
Total DFT energy = -117.953026176930
One electron energy = -297.135707224068
Coulomb energy = 126.830744666115
Exchange-Corr. energy = -18.507784245644
Nuclear repulsion energy = 70.859720626668
Numeric. integr. density = 23.999997442491
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000031 0.000001 -0.000088
2 C 0.598165 0.662835 0.010027 -0.000054 -0.000110 -0.000162
3 C 1.984932 -1.408575 0.296512 0.001108 0.001018 0.000090
4 H -2.779608 1.767177 -1.959658 -0.000121 0.000193 0.000138
5 H -3.097793 1.673325 1.335401 0.000116 -0.000224 0.000127
6 H -3.003872 -1.179925 -0.397703 0.000007 0.000016 -0.000180
7 H 1.542040 2.484867 -0.010414 0.000022 -0.000082 -0.000162
8 H 1.124965 -3.270680 0.332985 -0.001065 -0.001094 0.000135
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 926.4 date: Fri Mar 11 18:43:24 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 924.8
Time prior to 1st pass: 924.8
Resetting Diis
Total DFT energy = -117.953015816523
One electron energy = -297.176099040025
Coulomb energy = 126.849522193916
Exchange-Corr. energy = -18.510020062923
Nuclear repulsion energy = 70.883581092508
Numeric. integr. density = 23.999997683419
Total iterative time = 6.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000020 0.000031 -0.000085
2 C 0.598165 0.662835 0.010027 -0.000097 -0.000186 -0.000164
3 C 1.984932 -1.408575 0.296512 -0.001046 -0.002865 0.000138
4 H -2.779608 1.767177 -1.959658 -0.000119 0.000192 0.000142
5 H -3.097793 1.673325 1.335401 0.000119 -0.000225 0.000124
6 H -3.003872 -1.179925 -0.397703 0.000023 0.000020 -0.000179
7 H 1.542040 2.484867 -0.010414 0.000043 -0.000086 -0.000164
8 H 1.134965 -3.260680 0.332985 0.001137 0.003075 0.000077
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 941.7 date: Fri Mar 11 18:43:39 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 940.0
Time prior to 1st pass: 940.0
Resetting Diis
Total DFT energy = -117.953016912044
One electron energy = -297.105254463349
Coulomb energy = 126.814813924132
Exchange-Corr. energy = -18.506737184924
Nuclear repulsion energy = 70.844160812097
Numeric. integr. density = 23.999997750593
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000003 0.000003 -0.000069
2 C 0.598165 0.662835 0.010027 0.000184 0.000283 -0.000173
3 C 1.984932 -1.408575 0.296512 0.001041 0.002700 0.000030
4 H -2.779608 1.767177 -1.959658 -0.000119 0.000188 0.000139
5 H -3.097793 1.673325 1.335401 0.000113 -0.000225 0.000126
6 H -3.003872 -1.179925 -0.397703 -0.000004 0.000006 -0.000182
7 H 1.542040 2.484867 -0.010414 -0.000019 -0.000026 -0.000190
8 H 1.134965 -3.280680 0.332985 -0.001127 -0.002944 0.000212
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 961.0 date: Fri Mar 11 18:43:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 959.3
Time prior to 1st pass: 959.3
Resetting Diis
Total DFT energy = -117.953028910163
One electron energy = -297.141242948782
Coulomb energy = 126.833896168146
Exchange-Corr. energy = -18.508548615022
Nuclear repulsion energy = 70.862866485495
Numeric. integr. density = 23.999997813884
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000000 0.000016 -0.000157
2 C 0.598165 0.662835 0.010027 0.000057 0.000089 -0.000109
3 C 1.984932 -1.408575 0.296512 0.000017 -0.000003 -0.000272
4 H -2.779608 1.767177 -1.959658 -0.000130 0.000198 0.000138
5 H -3.097793 1.673325 1.335401 0.000128 -0.000232 0.000128
6 H -3.003872 -1.179925 -0.397703 0.000006 0.000007 -0.000179
7 H 1.542040 2.484867 -0.010414 -0.000002 -0.000038 -0.000063
8 H 1.134965 -3.270680 0.342985 -0.000007 -0.000041 0.000385
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 980.4 date: Fri Mar 11 18:44:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 978.7
Time prior to 1st pass: 978.7
Resetting Diis
Total DFT energy = -117.953031794414
One electron energy = -297.144797983007
Coulomb energy = 126.835733857428
Exchange-Corr. energy = -18.508629728201
Nuclear repulsion energy = 70.864662059366
Numeric. integr. density = 23.999997625251
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000027 0.000020 0.000003
2 C 0.598165 0.662835 0.010027 0.000036 0.000014 -0.000228
3 C 1.984932 -1.408575 0.296512 0.000032 -0.000104 0.000439
4 H -2.779608 1.767177 -1.959658 -0.000109 0.000185 0.000139
5 H -3.097793 1.673325 1.335401 0.000103 -0.000217 0.000125
6 H -3.003872 -1.179925 -0.397703 0.000011 0.000013 -0.000182
7 H 1.542040 2.484867 -0.010414 0.000029 -0.000064 -0.000291
8 H 1.134965 -3.270680 0.322985 -0.000028 0.000095 -0.000093
9 H 4.014841 -1.315355 0.510963 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 999.9 date: Fri Mar 11 18:44:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 998.2
Time prior to 1st pass: 998.2
Resetting Diis
Total DFT energy = -117.953014645142
One electron energy = -297.104274844103
Coulomb energy = 126.814220186308
Exchange-Corr. energy = -18.506588080300
Nuclear repulsion energy = 70.843628092953
Numeric. integr. density = 23.999997699760
Total iterative time = 13.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000001 0.000040 -0.000094
2 C 0.598165 0.662835 0.010027 -0.000099 0.000015 -0.000185
3 C 1.984932 -1.408575 0.296512 -0.003258 -0.000217 -0.000224
4 H -2.779608 1.767177 -1.959658 -0.000128 0.000194 0.000139
5 H -3.097793 1.673325 1.335401 0.000113 -0.000222 0.000126
6 H -3.003872 -1.179925 -0.397703 0.000014 0.000011 -0.000180
7 H 1.542040 2.484867 -0.010414 0.000025 -0.000047 -0.000168
8 H 1.134965 -3.270680 0.332985 -0.000091 0.000050 0.000134
9 H 4.024841 -1.315355 0.510963 0.003427 0.000175 0.000450
atom: 9 xyz: 1(-) wall time: 1022.7 date: Fri Mar 11 18:45:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 1020.9
Time prior to 1st pass: 1020.9
Resetting Diis
Total DFT energy = -117.953012879712
One electron energy = -297.177338804655
Coulomb energy = 126.850343946879
Exchange-Corr. energy = -18.510162311205
Nuclear repulsion energy = 70.884144289269
Numeric. integr. density = 23.999997747367
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000017 -0.000007 -0.000060
2 C 0.598165 0.662835 0.010027 0.000197 0.000072 -0.000150
3 C 1.984932 -1.408575 0.296512 0.003383 0.000116 0.000402
4 H -2.779608 1.767177 -1.959658 -0.000111 0.000187 0.000139
5 H -3.097793 1.673325 1.335401 0.000117 -0.000227 0.000126
6 H -3.003872 -1.179925 -0.397703 0.000006 0.000014 -0.000181
7 H 1.542040 2.484867 -0.010414 0.000000 -0.000060 -0.000186
8 H 1.134965 -3.270680 0.332985 0.000067 0.000024 0.000157
9 H 4.004841 -1.315355 0.510963 -0.003642 -0.000119 -0.000246
atom: 9 xyz: 2(+) wall time: 1038.3 date: Fri Mar 11 18:45:16 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 1036.5
Time prior to 1st pass: 1036.5
Resetting Diis
Total DFT energy = -117.953028497792
One electron energy = -297.146946185061
Coulomb energy = 126.836974930637
Exchange-Corr. energy = -18.508549388986
Nuclear repulsion energy = 70.865492145618
Numeric. integr. density = 23.999997663089
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000009 -0.000014 -0.000066
2 C 0.598165 0.662835 0.010027 0.000341 0.000091 -0.000138
3 C 1.984932 -1.408575 0.296512 -0.000194 -0.000643 0.000079
4 H -2.779608 1.767177 -1.959658 -0.000110 0.000191 0.000140
5 H -3.097793 1.673325 1.335401 0.000120 -0.000224 0.000126
6 H -3.003872 -1.179925 -0.397703 0.000011 0.000013 -0.000180
7 H 1.542040 2.484867 -0.010414 0.000013 -0.000038 -0.000183
8 H 1.134965 -3.270680 0.332985 -0.000267 0.000049 0.000118
9 H 4.014841 -1.305355 0.510963 0.000095 0.000575 0.000104
atom: 9 xyz: 2(-) wall time: 1057.6 date: Fri Mar 11 18:45:35 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 1055.8
Time prior to 1st pass: 1055.8
Resetting Diis
Total DFT energy = -117.953029170689
One electron energy = -297.139159600062
Coulomb energy = 126.832711483177
Exchange-Corr. energy = -18.508631546983
Nuclear repulsion energy = 70.862050493178
Numeric. integr. density = 23.999997782120
Total iterative time = 10.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000018 0.000050 -0.000089
2 C 0.598165 0.662835 0.010027 -0.000248 0.000014 -0.000199
3 C 1.984932 -1.408575 0.296512 0.000224 0.000520 0.000088
4 H -2.779608 1.767177 -1.959658 -0.000129 0.000191 0.000137
5 H -3.097793 1.673325 1.335401 0.000111 -0.000225 0.000126
6 H -3.003872 -1.179925 -0.397703 0.000006 0.000007 -0.000181
7 H 1.542040 2.484867 -0.010414 0.000014 -0.000064 -0.000171
8 H 1.134965 -3.270680 0.332985 0.000239 0.000018 0.000173
9 H 4.014841 -1.325355 0.510963 -0.000199 -0.000511 0.000115
atom: 9 xyz: 3(+) wall time: 1077.3 date: Fri Mar 11 18:45:55 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 1075.3
Time prior to 1st pass: 1075.3
Resetting Diis
Total DFT energy = -117.953029088642
One electron energy = -297.138515823126
Coulomb energy = 126.832393171439
Exchange-Corr. energy = -18.508369029683
Nuclear repulsion energy = 70.861462592729
Numeric. integr. density = 23.999997654959
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 -0.000028 0.000028 0.000054
2 C 0.598165 0.662835 0.010027 0.000009 0.000048 -0.000139
3 C 1.984932 -1.408575 0.296512 -0.000297 -0.000060 -0.000286
4 H -2.779608 1.767177 -1.959658 -0.000097 0.000187 0.000139
5 H -3.097793 1.673325 1.335401 0.000089 -0.000218 0.000121
6 H -3.003872 -1.179925 -0.397703 0.000010 0.000011 -0.000183
7 H 1.542040 2.484867 -0.010414 0.000023 -0.000057 -0.000254
8 H 1.134965 -3.270680 0.332985 -0.000007 0.000036 0.000166
9 H 4.014841 -1.315355 0.520963 0.000297 0.000026 0.000382
atom: 9 xyz: 3(-) wall time: 1096.7 date: Fri Mar 11 18:46:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Caching 1-el integrals
Time after variat. SCF: 1094.7
Time prior to 1st pass: 1094.7
Resetting Diis
Total DFT energy = -117.953031295749
One electron energy = -297.147588869007
Coulomb energy = 126.837302011575
Exchange-Corr. energy = -18.508814793139
Nuclear repulsion energy = 70.866070354823
Numeric. integr. density = 23.999997785489
Total iterative time = 10.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218293 0.719452 -0.271924 0.000001 0.000008 -0.000209
2 C 0.598165 0.662835 0.010027 0.000084 0.000056 -0.000198
3 C 1.984932 -1.408575 0.296512 0.000327 -0.000061 0.000450
4 H -2.779608 1.767177 -1.959658 -0.000142 0.000195 0.000138
5 H -3.097793 1.673325 1.335401 0.000142 -0.000230 0.000132
6 H -3.003872 -1.179925 -0.397703 0.000007 0.000009 -0.000179
7 H 1.542040 2.484867 -0.010414 0.000004 -0.000045 -0.000100
8 H 1.134965 -3.270680 0.332985 -0.000022 0.000032 0.000125
9 H 4.014841 -1.315355 0.500963 -0.000399 0.000036 -0.000160
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4812 0.0107 -0.0014 -0.2144 -0.0032 -0.0142 -0.0233 0.0062
2 0.0107 0.5745 -0.0020 -0.0084 -0.0894 0.0008 0.0310 0.0020
3 -0.0014 -0.0020 0.5266 -0.0151 0.0008 -0.0740 -0.0049 0.0007
4 -0.2144 -0.0084 -0.0151 0.6155 -0.1008 0.0545 -0.2426 0.1949
5 -0.0032 -0.0894 0.0008 -0.1008 0.7898 -0.0530 0.1974 -0.4133
6 -0.0142 0.0008 -0.0740 0.0545 -0.0530 0.1598 -0.0335 0.0448
7 -0.0233 0.0310 -0.0049 -0.2426 0.1974 -0.0335 0.6994 -0.0898
8 0.0062 0.0020 0.0007 0.1949 -0.4133 0.0448 -0.0898 0.7692
9 -0.0033 0.0031 0.0073 -0.0336 0.0451 -0.0578 0.0697 -0.0542
10 -0.0625 0.0316 -0.0564 -0.0105 0.0205 -0.0285 -0.0040 -0.0019
11 0.0302 -0.1135 0.1078 0.0029 -0.0014 -0.0009 0.0002 0.0011
12 -0.0554 0.1082 -0.2180 -0.0007 0.0006 0.0000 -0.0002 -0.0009
13 -0.0887 0.0474 0.0852 -0.0166 0.0189 0.0256 -0.0030 -0.0021
14 0.0450 -0.1008 -0.0936 0.0033 -0.0014 0.0012 0.0004 0.0012
15 0.0828 -0.0939 -0.2012 -0.0017 0.0031 0.0057 -0.0007 0.0006
16 -0.0832 -0.0879 -0.0063 -0.0139 -0.0337 -0.0017 0.0022 -0.0010
17 -0.0906 -0.2740 -0.0145 -0.0003 0.0005 0.0003 0.0014 0.0018
18 -0.0067 -0.0145 -0.0486 -0.0004 -0.0031 -0.0009 0.0001 -0.0001
19 -0.0116 -0.0278 -0.0003 -0.1140 -0.1115 -0.0001 0.0099 0.0191
20 0.0016 0.0029 0.0002 -0.1076 -0.2642 0.0033 -0.0141 -0.0238
21 -0.0019 -0.0025 0.0027 -0.0002 0.0030 -0.0417 0.0014 0.0040
22 0.0017 0.0015 0.0011 0.0100 0.0166 -0.0007 -0.1081 -0.1078
23 -0.0012 0.0014 -0.0008 -0.0141 -0.0234 0.0005 -0.1043 -0.2782
24 0.0014 -0.0002 -0.0080 0.0011 0.0038 0.0060 -0.0007 0.0051
25 0.0008 0.0024 -0.0017 -0.0148 -0.0028 -0.0017 -0.3320 -0.0166
26 0.0005 -0.0032 0.0012 0.0294 0.0039 0.0030 -0.0209 -0.0581
27 -0.0014 0.0010 0.0131 -0.0037 -0.0004 0.0029 -0.0312 0.0000
9 10 11 12 13 14 15 16
1 -0.0033 -0.0625 0.0302 -0.0554 -0.0887 0.0450 0.0828 -0.0832
2 0.0031 0.0316 -0.1135 0.1082 0.0474 -0.1008 -0.0939 -0.0879
3 0.0073 -0.0564 0.1078 -0.2180 0.0852 -0.0936 -0.2012 -0.0063
4 -0.0336 -0.0105 0.0029 -0.0007 -0.0166 0.0033 -0.0017 -0.0139
5 0.0451 0.0205 -0.0014 0.0006 0.0189 -0.0014 0.0031 -0.0337
6 -0.0578 -0.0285 -0.0009 0.0000 0.0256 0.0012 0.0057 -0.0017
7 0.0697 -0.0040 0.0002 -0.0002 -0.0030 0.0004 -0.0007 0.0022
8 -0.0542 -0.0019 0.0011 -0.0009 -0.0021 0.0012 0.0006 -0.0010
9 0.1167 -0.0001 0.0003 0.0000 -0.0005 -0.0001 -0.0001 0.0005
10 -0.0001 0.0706 -0.0377 0.0613 0.0035 -0.0075 0.0110 0.0027
11 0.0003 -0.0377 0.1194 -0.1193 -0.0045 0.0078 -0.0127 0.0082
12 0.0000 0.0613 -0.1193 0.2378 -0.0062 0.0134 -0.0228 0.0018
13 -0.0005 0.0035 -0.0045 -0.0062 0.0995 -0.0547 -0.0915 0.0049
14 -0.0001 -0.0075 0.0078 0.0134 -0.0547 0.1060 0.1030 0.0129
15 -0.0001 0.0110 -0.0127 -0.0228 -0.0915 0.1030 0.2197 -0.0006
16 0.0005 0.0027 0.0082 0.0018 0.0049 0.0129 -0.0006 0.0925
17 0.0001 -0.0051 -0.0141 -0.0017 -0.0047 -0.0130 -0.0002 0.0991
18 -0.0004 0.0107 0.0248 0.0027 -0.0103 -0.0237 -0.0010 0.0072
19 -0.0009 0.0010 0.0004 -0.0005 0.0007 0.0004 0.0006 -0.0059
20 0.0005 -0.0005 0.0002 0.0001 -0.0006 -0.0000 -0.0003 0.0009
21 0.0066 0.0008 -0.0002 0.0003 -0.0007 -0.0000 0.0001 -0.0009
22 -0.0006 0.0001 -0.0002 0.0000 -0.0001 0.0000 -0.0000 0.0002
23 0.0054 -0.0000 0.0002 0.0001 0.0003 -0.0000 -0.0001 0.0014
24 -0.0355 -0.0011 0.0006 -0.0001 0.0012 -0.0008 0.0001 -0.0002
25 -0.0313 -0.0009 0.0004 0.0000 -0.0002 0.0002 -0.0000 0.0004
26 -0.0005 0.0009 0.0000 0.0001 0.0005 0.0001 -0.0000 0.0003
27 -0.0368 0.0023 -0.0004 0.0000 -0.0026 0.0006 -0.0006 0.0002
17 18 19 20 21 22 23 24
1 -0.0906 -0.0067 -0.0116 0.0016 -0.0019 0.0017 -0.0012 0.0014
2 -0.2740 -0.0145 -0.0278 0.0029 -0.0025 0.0015 0.0014 -0.0002
3 -0.0145 -0.0486 -0.0003 0.0002 0.0027 0.0011 -0.0008 -0.0080
4 -0.0003 -0.0004 -0.1140 -0.1076 -0.0002 0.0100 -0.0141 0.0011
5 0.0005 -0.0031 -0.1115 -0.2642 0.0030 0.0166 -0.0234 0.0038
6 0.0003 -0.0009 -0.0001 0.0033 -0.0417 -0.0007 0.0005 0.0060
7 0.0014 0.0001 0.0099 -0.0141 0.0014 -0.1081 -0.1043 -0.0007
8 0.0018 -0.0001 0.0191 -0.0238 0.0040 -0.1078 -0.2782 0.0051
9 0.0001 -0.0004 -0.0009 0.0005 0.0066 -0.0006 0.0054 -0.0355
10 -0.0051 0.0107 0.0010 -0.0005 0.0008 0.0001 -0.0000 -0.0011
11 -0.0141 0.0248 0.0004 0.0002 -0.0002 -0.0002 0.0002 0.0006
12 -0.0017 0.0027 -0.0005 0.0001 0.0003 0.0000 0.0001 -0.0001
13 -0.0047 -0.0103 0.0007 -0.0006 -0.0007 -0.0001 0.0003 0.0012
14 -0.0130 -0.0237 0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0008
15 -0.0002 -0.0010 0.0006 -0.0003 0.0001 -0.0000 -0.0001 0.0001
16 0.0991 0.0072 -0.0059 0.0009 -0.0009 0.0002 0.0014 -0.0002
17 0.2970 0.0162 0.0008 0.0014 -0.0001 -0.0006 0.0007 -0.0003
18 0.0162 0.0465 -0.0006 0.0002 0.0017 -0.0001 0.0002 0.0001
19 0.0008 -0.0006 0.1195 0.1162 0.0023 -0.0008 0.0031 -0.0015
20 0.0014 0.0002 0.1162 0.2853 -0.0049 0.0030 -0.0030 0.0013
21 -0.0001 0.0017 0.0023 -0.0049 0.0265 -0.0015 0.0013 0.0114
22 -0.0006 -0.0001 -0.0008 0.0030 -0.0015 0.1046 0.1130 0.0010
23 0.0007 0.0002 0.0031 -0.0030 0.0013 0.1130 0.3009 -0.0068
24 -0.0003 0.0001 -0.0015 0.0013 0.0114 0.0010 -0.0068 0.0239
25 -0.0002 0.0001 0.0012 0.0006 0.0009 -0.0079 0.0013 -0.0011
26 0.0003 0.0001 -0.0001 0.0013 -0.0006 -0.0253 0.0016 -0.0027
27 0.0001 -0.0002 0.0010 -0.0006 -0.0077 0.0007 0.0002 0.0020
25 26 27
1 0.0008 0.0005 -0.0014
2 0.0024 -0.0032 0.0010
3 -0.0017 0.0012 0.0131
4 -0.0148 0.0294 -0.0037
5 -0.0028 0.0039 -0.0004
6 -0.0017 0.0030 0.0029
7 -0.3320 -0.0209 -0.0312
8 -0.0166 -0.0581 0.0000
9 -0.0313 -0.0005 -0.0368
10 -0.0009 0.0009 0.0023
11 0.0004 0.0000 -0.0004
12 0.0000 0.0001 0.0000
13 -0.0002 0.0005 -0.0026
14 0.0002 0.0001 0.0006
15 -0.0000 -0.0000 -0.0006
16 0.0004 0.0003 0.0002
17 -0.0002 0.0003 0.0001
18 0.0001 0.0001 -0.0002
19 0.0012 -0.0001 0.0010
20 0.0006 0.0013 -0.0006
21 0.0009 -0.0006 -0.0077
22 -0.0079 -0.0253 0.0007
23 0.0013 0.0016 0.0002
24 -0.0011 -0.0027 0.0020
25 0.3534 0.0147 0.0348
26 0.0147 0.0543 -0.0005
27 0.0348 -0.0005 0.0271
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0679 [ -0.3261]
d_dipole_x/ = 0.0522 [ 0.2508]
d_dipole_x/ = -0.0005 [ -0.0024]
d_dipole_x/ = 0.3321 [ 1.5951]
d_dipole_x/ = -0.0539 [ -0.2591]
d_dipole_x/ = 0.0505 [ 0.2423]
d_dipole_x/ = -0.0449 [ -0.2156]
d_dipole_x/ = 0.1747 [ 0.8392]
d_dipole_x/ = 0.0161 [ 0.0776]
d_dipole_x/ = -0.0121 [ -0.0583]
d_dipole_x/ = 0.0187 [ 0.0898]
d_dipole_x/ = -0.0819 [ -0.3934]
d_dipole_x/ = -0.0406 [ -0.1949]
d_dipole_x/ = 0.0321 [ 0.1541]
d_dipole_x/ = 0.0819 [ 0.3933]
d_dipole_x/ = -0.0018 [ -0.0085]
d_dipole_x/ = -0.1014 [ -0.4871]
d_dipole_x/ = -0.0123 [ -0.0590]
d_dipole_x/ = -0.0348 [ -0.1670]
d_dipole_x/ = -0.0546 [ -0.2622]
d_dipole_x/ = -0.0142 [ -0.0682]
d_dipole_x/ = 0.0102 [ 0.0488]
d_dipole_x/ = -0.0347 [ -0.1667]
d_dipole_x/ = -0.0132 [ -0.0634]
d_dipole_x/ = -0.1093 [ -0.5248]
d_dipole_x/ = -0.0236 [ -0.1135]
d_dipole_x/ = -0.0261 [ -0.1254]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0354 [ 0.1703]
d_dipole_y/ = 0.0535 [ 0.2570]
d_dipole_y/ = -0.0060 [ -0.0286]
d_dipole_y/ = -0.1087 [ -0.5221]
d_dipole_y/ = 0.1469 [ 0.7057]
d_dipole_y/ = -0.0238 [ -0.1144]
d_dipole_y/ = 0.1017 [ 0.4886]
d_dipole_y/ = -0.0369 [ -0.1774]
d_dipole_y/ = -0.0084 [ -0.0402]
d_dipole_y/ = 0.0418 [ 0.2007]
d_dipole_y/ = 0.0335 [ 0.1609]
d_dipole_y/ = 0.1002 [ 0.4811]
d_dipole_y/ = 0.0650 [ 0.3122]
d_dipole_y/ = 0.0433 [ 0.2082]
d_dipole_y/ = -0.0821 [ -0.3941]
d_dipole_y/ = -0.0134 [ -0.0642]
d_dipole_y/ = -0.1071 [ -0.5146]
d_dipole_y/ = -0.0011 [ -0.0053]
d_dipole_y/ = -0.0835 [ -0.4012]
d_dipole_y/ = -0.1062 [ -0.5101]
d_dipole_y/ = 0.0076 [ 0.0364]
d_dipole_y/ = -0.1048 [ -0.5032]
d_dipole_y/ = -0.0817 [ -0.3925]
d_dipole_y/ = 0.0046 [ 0.0222]
d_dipole_y/ = 0.0168 [ 0.0808]
d_dipole_y/ = 0.0441 [ 0.2116]
d_dipole_y/ = 0.0092 [ 0.0442]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0201 [ -0.0964]
d_dipole_z/ = 0.0090 [ 0.0434]
d_dipole_z/ = 0.1647 [ 0.7910]
d_dipole_z/ = 0.0594 [ 0.2851]
d_dipole_z/ = -0.0294 [ -0.1411]
d_dipole_z/ = -0.2402 [ -1.1539]
d_dipole_z/ = 0.0270 [ 0.1295]
d_dipole_z/ = -0.0038 [ -0.0184]
d_dipole_z/ = -0.3190 [ -1.5322]
d_dipole_z/ = -0.0250 [ -0.1199]
d_dipole_z/ = 0.0841 [ 0.4041]
d_dipole_z/ = -0.0567 [ -0.2724]
d_dipole_z/ = 0.0249 [ 0.1198]
d_dipole_z/ = -0.0726 [ -0.3486]
d_dipole_z/ = -0.0408 [ -0.1959]
d_dipole_z/ = -0.0081 [ -0.0387]
d_dipole_z/ = -0.0129 [ -0.0619]
d_dipole_z/ = 0.0637 [ 0.3059]
d_dipole_z/ = -0.0137 [ -0.0656]
d_dipole_z/ = 0.0104 [ 0.0499]
d_dipole_z/ = 0.1378 [ 0.6617]
d_dipole_z/ = -0.0078 [ -0.0372]
d_dipole_z/ = 0.0117 [ 0.0564]
d_dipole_z/ = 0.1422 [ 0.6828]
d_dipole_z/ = -0.0300 [ -0.1440]
d_dipole_z/ = 0.0053 [ 0.0255]
d_dipole_z/ = 0.1512 [ 0.7265]
triangle hessian written to /home/bylaska/SNWC/tntjob_44397/dft-b3lyp-C3H6-44397.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_44397/dft-b3lyp-C3H6-44397.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_44397/dft-b3lyp-C3H6-44397.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -2.2182925D+00 7.1945222D-01 -2.7192404D-01 1.2000000D+01
C 2 5.9816533D-01 6.6283542D-01 1.0026927D-02 1.2000000D+01
C 3 1.9849315D+00 -1.4085751D+00 2.9651197D-01 1.2000000D+01
H 4 -2.7796081D+00 1.7671773D+00 -1.9596583D+00 1.0078250D+00
H 5 -3.0977927D+00 1.6733251D+00 1.3354009D+00 1.0078250D+00
H 6 -3.0038722D+00 -1.1799248D+00 -3.9770295D-01 1.0078250D+00
H 7 1.5420395D+00 2.4848667D+00 -1.0414272D-02 1.0078250D+00
H 8 1.1349655D+00 -3.2706804D+00 3.3298454D-01 1.0078250D+00
H 9 4.0148410D+00 -1.3153546D+00 5.1096293D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.01035D+01
2 8.87800D-01 4.78733D+01
3 -1.20214D-01 -1.64167D-01 4.38798D+01
4 -1.78683D+01 -7.00884D-01 -1.26222D+00 5.12906D+01
5 -2.65023D-01 -7.44624D+00 6.96707D-02 -8.39693D+00 6.58207D+01
6 -1.18005D+00 6.48612D-02 -6.16732D+00 4.54069D+00 -4.41733D+00 1.33136D+01
7 -1.93796D+00 2.58013D+00 -4.11580D-01 -2.02159D+01 1.64540D+01 -2.79536D+00 5.82822D+01
8 5.13416D-01 1.66700D-01 6.07401D-02 1.62434D+01 -3.44439D+01 3.72961D+00 -7.48740D+00 6.40984D+01
9 -2.71460D-01 2.56035D-01 6.11198D-01 -2.79589D+00 3.75743D+00 -4.81747D+00 5.80477D+00 -4.51516D+00 9.72126D+00
10 -1.79614D+01 9.08687D+00 -1.62171D+01 -3.01397D+00 5.89245D+00 -8.20183D+00 -1.15492D+00 -5.54550D-01 -1.98249D-02 7.00475D+01
11 8.68304D+00 -3.26504D+01 3.10065D+01 8.20906D-01 -4.13961D-01 -2.72357D-01 6.54211D-02 3.29298D-01 9.70375D-02 -3.73593D+01
12 -1.59411D+01 3.11019D+01 -6.26987D+01 -2.07872D-01 1.84950D-01 9.85229D-03 -5.97509D-02 -2.66512D-01 3.07468D-03 6.08278D+01
13 -2.55015D+01 1.36351D+01 2.44883D+01 -4.77626D+00 5.42945D+00 7.34705D+00 -8.60458D-01 -6.09055D-01 -1.57610D-01 3.46410D+00
14 1.29298D+01 -2.89844D+01 -2.69215D+01 9.59273D-01 -4.10825D-01 3.56039D-01 1.06846D-01 3.36783D-01 -2.49583D-02 -7.46910D+00
15 2.38229D+01 -2.70035D+01 -5.78558D+01 -4.84629D-01 8.83384D-01 1.63995D+00 -2.06333D-01 1.78800D-01 -1.87366D-02 1.09015D+01
16 -2.39159D+01 -2.52900D+01 -1.82480D+00 -4.00035D+00 -9.69710D+00 -4.88972D-01 6.20585D-01 -2.83368D-01 1.57893D-01 2.64540D+00
17 -2.60398D+01 -7.88019D+01 -4.15742D+00 -7.71272D-02 1.56552D-01 7.83341D-02 3.90551D-01 5.09067D-01 3.86527D-02 -5.08943D+00
18 -1.92414D+00 -4.16113D+00 -1.39755D+01 -1.28715D-01 -8.92162D-01 -2.52204D-01 2.33181D-02 -2.91554D-02 -1.16341D-01 1.05923D+01
19 -3.32843D+00 -7.99871D+00 -7.92730D-02 -3.27900D+01 -3.20719D+01 -2.84342D-02 2.85844D+00 5.48037D+00 -2.62941D-01 9.94849D-01
20 4.73265D-01 8.32676D-01 6.11814D-02 -3.09522D+01 -7.59620D+01 9.51988D-01 -4.05054D+00 -6.83887D+00 1.50876D-01 -5.28026D-01
21 -5.50854D-01 -7.08624D-01 7.63556D-01 -6.88680D-02 8.49898D-01 -1.19841D+01 3.88200D-01 1.14357D+00 1.90402D+00 8.02302D-01
22 4.95683D-01 4.38581D-01 3.07508D-01 2.86846D+00 4.76797D+00 -1.96025D-01 -3.10952D+01 -3.09988D+01 -1.69567D-01 1.34087D-01
23 -3.37272D-01 4.00114D-01 -2.37075D-01 -4.04330D+00 -6.74056D+00 1.36673D-01 -3.00029D+01 -8.00096D+01 1.55592D+00 -4.40679D-03
24 3.93758D-01 -7.09763D-02 -2.30255D+00 3.12189D-01 1.07839D+00 1.72064D+00 -2.12858D-01 1.46296D+00 -1.02215D+01 -1.06757D+00
25 2.30078D-01 6.78444D-01 -4.92764D-01 -4.25977D+00 -8.11619D-01 -4.93287D-01 -9.54804D+01 -4.78618D+00 -8.99213D+00 -8.62220D-01
26 1.42528D-01 -9.29143D-01 3.31937D-01 8.46499D+00 1.10945D+00 8.72679D-01 -6.01650D+00 -1.67103D+01 -1.40258D-01 9.41703D-01
27 -4.06127D-01 2.76213D-01 3.77808D+00 -1.07616D+00 -1.18834D-01 8.37562D-01 -8.97349D+00 9.09085D-03 -1.05823D+01 2.24745D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.18498D+02
12 -1.18388D+02 2.35962D+02
13 -4.44349D+00 -6.17016D+00 9.87645D+01
14 7.69730D+00 1.32796D+01 -5.43079D+01 1.05144D+02
15 -1.26305D+01 -2.26632D+01 -9.08321D+01 1.02168D+02 2.17956D+02
16 8.13681D+00 1.80931D+00 4.91096D+00 1.27694D+01 -5.48305D-01 9.17400D+01
17 -1.40335D+01 -1.68618D+00 -4.67284D+00 -1.29114D+01 -1.85100D-01 9.83604D+01 2.94659D+02
18 2.45659D+01 2.68141D+00 -1.02103D+01 -2.35150D+01 -9.95109D-01 7.14340D+00 1.60848D+01 4.61604D+01
19 3.63125D-01 -4.77053D-01 6.70332D-01 3.67559D-01 6.28831D-01 -5.81560D+00 7.62489D-01 -5.62670D-01 1.18566D+02
20 1.74126D-01 9.96916D-02 -5.91935D-01 -3.68469D-02 -2.54970D-01 9.24841D-01 1.37693D+00 1.75942D-01 1.15314D+02 2.83062D+02
21 -1.58754D-01 3.24146D-01 -7.16620D-01 -2.83398D-02 1.42978D-01 -9.21562D-01 -7.27371D-02 1.70419D+00 2.24032D+00 -4.82975D+00
22 -1.73805D-01 3.63679D-02 -1.00367D-01 4.01717D-02 -3.36502D-02 1.70860D-01 -6.16748D-01 -5.70464D-02 -8.32621D-01 2.95521D+00
23 1.99953D-01 1.26408D-01 2.63542D-01 -3.01495D-03 -9.92987D-02 1.37230D+00 6.62427D-01 1.58633D-01 3.05664D+00 -2.95523D+00
24 6.43868D-01 -5.70433D-02 1.23919D+00 -7.45427D-01 1.37610D-01 -2.27885D-01 -2.68473D-01 1.35092D-01 -1.52206D+00 1.29745D+00
25 3.73265D-01 4.39133D-02 -2.03690D-01 2.45697D-01 -7.92387D-04 4.19433D-01 -1.56886D-01 7.59011D-02 1.20149D+00 6.39176D-01
26 7.86274D-03 1.18940D-01 4.58985D-01 5.08104D-02 -6.28360D-03 2.67199D-01 2.87486D-01 5.38979D-02 -6.60820D-02 1.28277D+00
27 -3.97922D-01 2.05226D-02 -2.61277D+00 5.69433D-01 -5.51798D-01 1.80058D-01 1.19697D-01 -1.93552D-01 9.56474D-01 -5.70576D-01
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 2.62956D+01
22 -1.50427D+00 1.03814D+02
23 1.28573D+00 1.12088D+02 2.98606D+02
24 1.13130D+01 1.01362D+00 -6.72850D+00 2.37274D+01
25 9.20684D-01 -7.87254D+00 1.28726D+00 -1.13803D+00 3.50690D+02
26 -6.13071D-01 -2.51133D+01 1.56464D+00 -2.71043D+00 1.45786D+01 5.38453D+01
27 -7.62786D+00 7.41156D-01 2.13707D-01 2.02864D+00 3.45480D+01 -5.12260D-01 2.69127D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -48.88 -18.40 -6.08 9.18 26.08 57.37
1 -0.12485 -0.03553 -0.09345 -0.00403 -0.00939 -0.02531
2 0.08843 -0.11990 -0.15506 -0.03024 -0.00614 0.01616
3 -0.01748 -0.18817 0.13476 -0.03636 -0.01270 -0.00066
4 -0.12660 -0.04396 -0.08059 -0.01895 -0.02425 -0.02122
5 0.03624 -0.04034 -0.05219 0.00494 0.00703 0.13945
6 -0.01605 -0.08794 0.02533 0.12004 0.13697 -0.01569
7 -0.16831 0.00373 0.00300 -0.01104 0.00024 0.07041
8 0.00999 -0.00062 -0.00007 0.02376 -0.00764 0.20100
9 -0.00300 -0.03307 -0.00508 0.21816 -0.08935 -0.01719
10 -0.10456 -0.00498 -0.19660 0.07732 0.06504 -0.08066
11 0.08992 -0.13779 -0.19276 -0.05298 0.23423 -0.01060
12 -0.02328 -0.20932 0.14585 -0.07750 0.11166 0.00074
13 -0.10740 -0.11942 -0.06493 -0.10385 -0.11816 -0.05916
14 0.11353 -0.14269 -0.16979 -0.02479 -0.26235 -0.02026
15 -0.02279 -0.22068 0.15899 -0.09424 0.07990 0.00286
16 -0.16049 0.02202 -0.03097 0.02460 0.03450 0.05685
17 0.10238 -0.14201 -0.18424 -0.04049 -0.00274 -0.01854
18 -0.00755 -0.21363 0.18514 -0.06139 -0.33938 0.00620
19 -0.09033 -0.09413 -0.14521 -0.03891 -0.05850 -0.10205
20 0.01715 -0.01412 -0.01948 0.01563 0.02823 0.18103
21 -0.02601 -0.05934 -0.03218 0.15338 0.45711 -0.02587
22 -0.20596 0.05460 0.06977 0.00815 0.03454 0.15203
23 0.02702 -0.02432 -0.02947 0.01442 -0.02954 0.16410
24 0.00719 -0.05824 0.04917 0.19033 -0.41003 -0.00756
25 -0.16650 -0.00647 0.00807 -0.02396 -0.01356 0.06749
26 -0.02971 0.05675 0.07342 0.04916 0.00094 0.29082
27 -0.00246 0.03882 -0.08510 0.32945 0.03788 -0.02818
7 8 9 10 11 12
Frequency 203.68 427.33 591.69 921.80 943.20 953.61
1 -0.00103 -0.07027 -0.00067 -0.16871 -0.00568 -0.00387
2 0.00166 0.08078 -0.00155 0.04080 -0.00655 0.08093
3 0.01040 -0.01278 -0.00705 -0.01597 -0.01135 -0.00393
4 0.01145 -0.06466 -0.00954 0.10395 0.00791 0.00222
5 -0.00513 -0.12214 0.00954 0.03209 -0.00096 0.00578
6 -0.08812 0.00249 0.11582 0.00813 -0.03228 -0.00318
7 -0.00687 0.11460 0.00269 0.10341 -0.00678 -0.04717
8 0.00317 -0.00801 -0.00206 -0.03871 0.01224 -0.04644
9 0.06224 0.01239 -0.02838 0.00694 0.14196 0.01094
10 -0.09249 0.07964 0.25419 -0.27672 -0.03428 -0.27343
11 0.42148 0.18691 0.01285 -0.06364 0.01879 -0.16682
12 0.30491 0.00261 -0.08541 -0.04406 0.01444 -0.06246
13 0.03791 0.04040 -0.26848 -0.27175 0.05893 -0.22329
14 -0.43588 0.17963 -0.03621 -0.05600 0.00845 -0.17134
15 0.29417 -0.01049 -0.13661 -0.01719 0.01622 0.02038
16 0.03754 -0.31107 0.04438 -0.03550 -0.05067 0.44900
17 0.01510 0.18336 -0.00736 -0.02050 0.01024 -0.11612
18 -0.43586 -0.04810 -0.19921 -0.00009 0.01910 0.05904
19 0.02923 -0.08518 0.03928 0.12962 -0.02091 0.32681
20 -0.01616 -0.10756 -0.02090 0.02395 0.01426 -0.16275
21 -0.22682 -0.00388 -0.32435 0.00277 -0.02949 0.02799
22 -0.02447 0.37107 -0.04498 -0.12986 0.02808 0.35723
23 0.01401 -0.12328 0.02767 0.06235 -0.01845 -0.22830
24 0.21498 0.05069 0.38205 -0.00914 -0.61004 -0.01576
25 -0.00419 0.10628 0.06425 0.11363 0.07382 -0.05208
26 -0.00022 0.27125 -0.04512 -0.35247 -0.09020 0.36432
27 0.03784 -0.01405 -0.59335 0.07821 -0.58087 -0.07437
13 14 15 16 17 18
Frequency 1025.28 1074.52 1194.31 1335.42 1414.69 1455.82
1 -0.00016 0.01020 -0.05730 0.01392 0.12031 0.04475
2 -0.00038 -0.00531 -0.09750 0.01792 0.00338 -0.03865
3 -0.04744 -0.12057 -0.00001 0.00124 0.00888 0.00344
4 0.00737 -0.01225 0.11671 0.03479 0.00819 -0.08809
5 -0.00108 0.00897 0.08413 0.07250 -0.02793 0.05030
6 -0.03897 0.12780 0.00713 -0.00203 0.00168 -0.01352
7 0.00006 0.00337 -0.07406 -0.01379 0.00362 0.00372
8 -0.00197 -0.00326 -0.02473 -0.10183 0.00054 0.03199
9 0.00972 -0.02233 -0.00649 0.00529 0.00046 -0.00192
10 -0.21379 -0.43849 0.10052 -0.06126 -0.48041 -0.12601
11 0.00617 0.08876 0.11451 -0.00042 -0.07415 0.18912
12 0.03049 0.10033 0.07270 0.00874 0.14233 0.19127
13 0.19862 0.44606 0.07322 -0.06008 -0.46135 -0.11095
14 -0.00580 -0.06818 0.13330 0.00008 -0.09019 0.18381
15 0.06852 0.17051 -0.06096 -0.02265 -0.23232 -0.20151
16 -0.01274 -0.05940 -0.44064 0.02731 -0.41393 -0.00107
17 -0.00197 -0.00020 0.07037 0.01463 0.20972 -0.00916
18 0.06636 0.24858 -0.05640 0.00030 -0.00642 0.01427
19 -0.06151 0.03107 0.30847 -0.64023 -0.04752 0.23817
20 0.04288 -0.01868 -0.01416 0.42489 -0.00516 -0.11832
21 0.69109 -0.32306 0.03132 -0.09502 -0.00064 0.03352
22 -0.04115 0.00201 0.21688 0.32061 -0.16149 0.43458
23 0.02542 -0.00229 -0.14630 -0.25793 0.08299 -0.18016
24 0.45294 -0.00090 0.03016 0.05138 -0.02237 0.05962
25 0.04417 0.00255 -0.08270 -0.00476 -0.00859 0.03956
26 -0.02615 -0.00359 0.29842 -0.05119 0.16039 -0.58120
27 -0.39591 -0.01498 -0.02385 0.00338 -0.01167 0.04549
19 20 21 22 23 24
Frequency 1484.84 1500.10 1705.88 3023.15 3066.08 3099.81
1 -0.00018 0.02429 0.02235 0.04763 -0.00337 0.01069
2 -0.00420 0.04156 -0.01337 -0.01625 0.00189 0.08141
3 0.05299 0.00703 0.00322 -0.00330 0.08655 -0.00222
4 -0.00494 -0.01485 -0.13368 -0.00025 -0.00031 -0.01277
5 -0.00075 0.01626 0.14313 -0.00015 0.00023 -0.02324
6 0.01848 0.00029 -0.02335 -0.00007 0.00061 0.00022
7 0.00273 -0.01983 0.10127 0.00033 -0.00005 0.00330
8 -0.00178 0.03235 -0.13985 -0.00138 -0.00015 -0.00352
9 -0.00014 -0.00471 0.02016 0.00016 0.00015 0.00054
10 -0.33655 0.11065 0.07781 -0.13911 -0.19022 0.08430
11 -0.33038 -0.46304 -0.03713 0.28185 0.36670 -0.14582
12 -0.06103 -0.32185 -0.03108 -0.46838 -0.56641 0.26641
13 0.29416 0.09002 0.05889 -0.27595 0.27112 0.09951
14 0.39058 -0.43425 -0.04084 0.31011 -0.30251 -0.09099
15 -0.04174 0.30920 0.04184 0.53599 -0.48697 -0.18918
16 0.07865 -0.37883 -0.08466 -0.15175 -0.03692 -0.30030
17 0.01388 0.19402 0.03311 -0.39933 -0.08754 -0.73901
18 -0.69176 -0.07396 -0.00678 -0.02751 0.01438 -0.04972
19 0.00083 0.07838 0.19648 0.00305 -0.00035 0.14594
20 -0.00473 -0.03150 -0.00354 -0.00271 -0.00147 0.28707
21 -0.04280 0.00847 0.02081 0.00015 -0.00109 -0.00303
22 -0.01092 0.22798 -0.23294 0.01197 0.00072 0.02507
23 0.00415 -0.08291 -0.00915 0.02130 0.00136 0.04453
24 -0.01294 0.03110 -0.02399 -0.00012 0.00085 0.00007
25 0.00206 -0.00310 0.10635 -0.01658 0.00008 -0.06875
26 0.00710 -0.25384 0.17918 -0.00284 -0.00030 -0.00622
27 0.00078 0.01617 -0.00167 -0.00187 -0.00021 -0.00731
25 26 27
Frequency 3124.62 3133.61 3213.80
1 0.00366 0.00023 0.00037
2 0.02714 -0.01315 -0.00138
3 -0.00092 0.00049 -0.00001
4 0.02765 -0.01657 -0.00498
5 0.05054 -0.04852 -0.01108
6 -0.00043 0.00147 0.00022
7 -0.02048 -0.01381 -0.08220
8 0.03081 0.05415 -0.04245
9 -0.00435 -0.00518 -0.00600
10 0.02761 -0.02016 -0.00180
11 -0.04395 0.02999 0.00295
12 0.08027 -0.05202 -0.00326
13 0.02948 -0.02416 -0.00195
14 -0.02453 0.02082 0.00223
15 -0.05248 0.03913 0.00281
16 -0.10592 0.04200 0.00855
17 -0.25526 0.10485 0.01302
18 -0.01728 0.00701 0.00124
19 -0.31751 0.25779 0.05458
20 -0.61090 0.50296 0.10710
21 0.00698 -0.00608 -0.00137
22 -0.18281 -0.27864 0.21764
23 -0.38571 -0.59663 0.49744
24 0.00675 0.01074 -0.01051
25 0.42216 0.38273 0.75571
26 0.02802 0.02762 0.03095
27 0.04381 0.03949 0.08003
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -48.884 || 0.015 -0.050 0.008
2 -18.403 || -0.011 -0.018 -0.028
3 -6.077 || -0.019 -0.021 0.023
4 9.180 || -0.002 -0.007 -0.043
5 26.083 || -0.005 -0.002 0.029
6 57.372 || -0.001 -0.053 0.006
7 203.675 || -0.014 -0.012 0.103
8 427.333 || -0.122 0.058 -0.019
9 591.693 || -0.069 0.050 0.552
10 921.803 || 0.172 -0.242 0.065
11 943.199 || -0.106 0.059 1.043
12 953.613 || 0.133 -0.254 -0.084
13 1025.279 || -0.066 0.038 0.529
14 1074.516 || -0.028 0.024 -0.260
15 1194.308 || 0.082 -0.039 0.006
16 1335.422 || 0.015 -0.009 0.005
17 1414.692 || -0.189 -0.091 0.006
18 1455.818 || -0.156 -0.037 0.017
19 1484.838 || 0.029 0.036 -0.401
20 1500.102 || 0.080 -0.598 -0.016
21 1705.884 || -0.534 0.314 -0.070
22 3023.152 || 0.713 -0.237 0.027
23 3066.078 || 0.019 0.007 0.637
24 3099.815 || 0.066 0.381 -0.010
25 3124.616 || 0.163 0.938 -0.045
26 3133.613 || -0.271 -0.092 -0.027
27 3213.804 || -0.546 -0.358 -0.037
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -48.884 || 0.000123 0.003 0.120 0.138
2 -18.403 || 0.000053 0.001 0.052 0.060
3 -6.077 || 0.000059 0.001 0.057 0.066
4 9.180 || 0.000083 0.002 0.081 0.094
5 26.083 || 0.000038 0.001 0.037 0.043
6 57.372 || 0.000122 0.003 0.119 0.137
7 203.675 || 0.000475 0.011 0.463 0.536
8 427.333 || 0.000804 0.019 0.784 0.907
9 591.693 || 0.013523 0.312 13.183 15.243
10 921.803 || 0.004022 0.093 3.921 4.533
11 943.199 || 0.047767 1.102 46.565 53.840
12 953.613 || 0.003871 0.089 3.773 4.363
13 1025.279 || 0.012385 0.286 12.073 13.960
14 1074.516 || 0.002981 0.069 2.906 3.360
15 1194.308 || 0.000356 0.008 0.347 0.402
16 1335.422 || 0.000015 0.000 0.014 0.016
17 1414.692 || 0.001919 0.044 1.870 2.162
18 1455.818 || 0.001124 0.026 1.096 1.267
19 1484.838 || 0.007076 0.163 6.898 7.976
20 1500.102 || 0.015775 0.364 15.378 17.781
21 1705.884 || 0.016840 0.389 16.417 18.982
22 3023.152 || 0.024489 0.565 23.873 27.603
23 3066.078 || 0.017625 0.407 17.182 19.866
24 3099.815 || 0.006486 0.150 6.323 7.311
25 3124.616 || 0.039410 0.909 38.419 44.421
26 3133.613 || 0.003589 0.083 3.499 4.045
27 3213.804 || 0.018533 0.428 18.067 20.890
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.0990D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.00936D+01
2 8.88845D-01 4.78770D+01
3 -1.18438D-01 -1.63302D-01 4.38841D+01
4 -1.78653D+01 -7.07442D-01 -1.26157D+00 5.13070D+01
5 -2.63753D-01 -7.44111D+00 6.98553D-02 -8.39574D+00 6.57948D+01
6 -1.17593D+00 6.50386D-02 -6.16622D+00 4.54285D+00 -4.41501D+00 1.33125D+01
7 -1.92292D+00 2.57515D+00 -4.11014D-01 -2.01825D+01 1.64211D+01 -2.78856D+00 5.82973D+01
8 5.18815D-01 1.56800D-01 6.30241D-02 1.62532D+01 -3.44793D+01 3.73224D+00 -7.51231D+00 6.40658D+01
9 -2.72583D-01 2.59144D-01 6.11586D-01 -2.79800D+00 3.76377D+00 -4.81723D+00 5.80927D+00 -4.51620D+00 9.72114D+00
10 -1.79932D+01 9.07294D+00 -1.62196D+01 -3.01387D+00 5.87864D+00 -8.19316D+00 -1.09440D+00 -5.88892D-01 -1.78541D-02 7.00260D+01
11 8.70038D+00 -3.26353D+01 3.10088D+01 8.02442D-01 -3.85910D-01 -2.76238D-01 6.74600D-02 3.12510D-01 1.03296D-01 -3.73632D+01
12 -1.59349D+01 3.10857D+01 -6.26897D+01 -2.07870D-01 1.54955D-01 6.90034D-03 -7.06382D-02 -2.80795D-01 5.85992D-03 6.08183D+01
13 -2.55284D+01 1.36191D+01 2.44852D+01 -4.76726D+00 5.40061D+00 7.35612D+00 -8.13627D-01 -6.49776D-01 -1.56656D-01 3.45460D+00
14 1.29352D+01 -2.89677D+01 -2.69207D+01 9.34148D-01 -3.66317D-01 3.55003D-01 1.16070D-01 2.99013D-01 -2.07272D-02 -7.46985D+00
15 2.38336D+01 -2.69894D+01 -5.78458D+01 -4.79438D-01 8.91199D-01 1.63831D+00 -2.07174D-01 2.05820D-01 -2.01563D-02 1.08972D+01
16 -2.39201D+01 -2.52938D+01 -1.82317D+00 -3.94246D+00 -9.76327D+00 -4.76903D-01 6.46835D-01 -3.14626D-01 1.55446D-01 2.61180D+00
17 -2.60236D+01 -7.88073D+01 -4.15660D+00 -9.46641D-02 1.66206D-01 7.16703D-02 3.97337D-01 4.52006D-01 4.27858D-02 -5.07159D+00
18 -1.92236D+00 -4.15879D+00 -1.39705D+01 -1.25503D-01 -8.89040D-01 -2.52089D-01 2.43576D-02 -3.49685D-02 -1.19009D-01 1.05937D+01
19 -3.36089D+00 -8.01635D+00 -7.99896D-02 -3.27953D+01 -3.20849D+01 -2.17592D-02 2.92022D+00 5.43696D+00 -2.63471D-01 9.90181D-01
20 5.28486D-01 8.48048D-01 6.66110D-02 -3.08864D+01 -7.60207D+01 9.56287D-01 -4.08952D+00 -6.88840D+00 1.59547D-01 -5.17727D-01
21 -5.43410D-01 -7.07339D-01 7.70148D-01 -7.38706D-02 8.46870D-01 -1.19889D+01 3.94922D-01 1.15222D+00 1.90689D+00 8.01718D-01
22 5.13200D-01 4.31198D-01 3.11150D-01 2.96904D+00 4.66299D+00 -1.80471D-01 -3.10837D+01 -3.10266D+01 -1.73297D-01 9.36463D-02
23 -2.84854D-01 4.04008D-01 -2.30786D-01 -3.98300D+00 -6.78801D+00 1.42221D-01 -3.00243D+01 -8.00523D+01 1.55676D+00 -4.98373D-03
24 3.85212D-01 -6.60481D-02 -2.30336D+00 3.05809D-01 1.10007D+00 1.72265D+00 -1.96202D-01 1.44476D+00 -1.02242D+01 -1.06168D+00
25 2.22896D-01 6.75100D-01 -4.93380D-01 -4.20295D+00 -8.76612D-01 -4.79546D-01 -9.54599D+01 -4.80897D+00 -8.99434D+00 -9.12384D-01
26 1.97182D-01 -9.11980D-01 3.37662D-01 8.55530D+00 1.01322D+00 8.82611D-01 -6.09393D+00 -1.67558D+01 -1.39509D-01 8.67102D-01
27 -4.11145D-01 2.80781D-01 3.77851D+00 -1.08675D+00 -9.79149D-02 8.36447D-01 -8.95036D+00 6.47556D-04 -1.05813D+01 2.25181D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.18579D+02
12 -1.18450D+02 2.35951D+02
13 -4.45316D+00 -6.18986D+00 9.87446D+01
14 7.75344D+00 1.32458D+01 -5.43037D+01 1.05200D+02
15 -1.25799D+01 -2.26619D+01 -9.08485D+01 1.02215D+02 2.17968D+02
16 8.17590D+00 1.78516D+00 4.88184D+00 1.28099D+01 -5.35789D-01 9.17077D+01
17 -1.40455D+01 -1.74246D+00 -4.64244D+00 -1.29089D+01 -1.42275D-01 9.84014D+01 2.94587D+02
18 2.45501D+01 2.68947D+00 -1.02235D+01 -2.35110D+01 -1.00137D+00 7.15274D+00 1.60933D+01 4.61569D+01
19 3.45022D-01 -4.76612D-01 6.82259D-01 3.65999D-01 6.26690D-01 -5.84279D+00 7.87332D-01 -5.55557D-01 1.18598D+02
20 2.39040D-01 1.55351D-02 -5.94264D-01 4.45829D-02 -1.95344D-01 9.62411D-01 1.34622D+00 2.00485D-01 1.15296D+02 2.83087D+02
21 -1.46879D-01 3.09398D-01 -7.12394D-01 -1.91688D-02 1.49341D-01 -9.42627D-01 -9.32526D-02 1.70499D+00 2.23620D+00 -4.86343D+00
22 -1.45472D-01 -1.28828D-03 -1.46764D-01 6.22425D-02 -1.28568D-02 1.66319D-01 -6.05998D-01 -4.71180D-02 -8.86558D-01 3.01165D+00
23 2.37444D-01 6.85191D-02 2.52625D-01 -3.71758D-03 -2.23386D-02 1.45136D+00 5.83135D-01 1.58624D-01 3.01782D+00 -2.90198D+00
24 6.27344D-01 -3.94237D-02 1.23952D+00 -7.55402D-01 1.23983D-01 -2.27598D-01 -2.68570D-01 1.27762D-01 -1.52163D+00 1.32845D+00
25 4.17486D-01 1.08010D-02 -2.69849D-01 2.76998D-01 1.59960D-03 3.86307D-01 -1.15490D-01 6.20690D-02 1.14361D+00 7.06683D-01
26 1.01610D-01 3.18156D-02 3.53070D-01 1.03619D-01 6.97510D-02 2.53724D-01 2.39965D-01 4.72962D-02 -1.99045D-01 1.34684D+00
27 -4.03561D-01 2.64067D-02 -2.59721D+00 5.64425D-01 -5.57321D-01 1.68432D-01 1.01152D-01 -1.90247D-01 9.51151D-01 -5.65873D-01
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 2.62825D+01
22 -1.53301D+00 1.03881D+02
23 1.28836D+00 1.12219D+02 2.98662D+02
24 1.13207D+01 1.01314D+00 -6.75408D+00 2.37167D+01
25 9.17390D-01 -7.86538D+00 1.39395D+00 -1.14919D+00 3.50648D+02
26 -6.22985D-01 -2.50582D+01 1.68292D+00 -2.73107D+00 1.46097D+01 5.39938D+01
27 -7.63524D+00 7.28195D-01 1.94735D-01 2.03383D+00 3.45507D+01 -5.24118D-01 2.69103D+01
center of mass
--------------
x = 0.05163496 y = -0.00368142 z = 0.00536250
moments of inertia (a.u.)
------------------
69.556300541353 59.741020349373 -19.318209742224
59.741020349373 165.146847000598 9.845195075598
-19.318209742224 9.845195075598 218.414568501599
Rotational Constants
--------------------
A= 1.574421 cm-1 ( 2.265190 K)
B= 0.310551 cm-1 ( 0.446803 K)
C= 0.272360 cm-1 ( 0.391857 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 49.861 kcal/mol ( 0.079459 au)
Thermal correction to Energy = 52.425 kcal/mol ( 0.083544 au)
Thermal correction to Enthalpy = 53.017 kcal/mol ( 0.084488 au)
Total Entropy = 63.192 cal/mol-K
- Translational = 37.119 cal/mol-K (mol. weight = 42.0469)
- Rotational = 22.011 cal/mol-K (symmetry # = 1)
- Vibrational = 4.062 cal/mol-K
Cv (constant volume heat capacity) = 12.967 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 7.008 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00
1 -0.01414 0.03115 -0.15376 0.00909 -0.02205 -0.03426
2 0.00401 0.21771 -0.00273 -0.00237 -0.00235 -0.00618
3 0.01262 0.00579 -0.01178 -0.15938 0.17208 0.00018
4 -0.00751 0.02910 -0.15465 0.01118 0.00318 -0.03133
5 0.00151 0.08689 0.00035 -0.00339 -0.00902 0.13255
6 -0.05412 -0.00007 -0.00226 -0.18049 -0.08133 -0.00129
7 0.01232 -0.06640 -0.15358 -0.00432 0.00442 0.07060
8 -0.01062 0.02240 0.00203 0.00847 0.00209 0.20104
9 -0.23782 -0.00407 0.00468 -0.01970 -0.00704 0.00050
10 -0.05844 0.07626 -0.14913 0.00276 -0.16452 -0.08666
11 0.12494 0.24467 -0.00515 -0.13884 -0.15996 -0.03584
12 0.10243 0.00752 -0.01482 -0.24199 0.12162 -0.00081
13 0.01537 0.07873 -0.16009 0.03218 0.13727 -0.08026
14 -0.12034 0.25764 -0.00181 0.13997 0.16488 -0.04741
15 0.10257 0.00812 -0.01578 -0.23121 0.16001 -0.00052
16 -0.00459 -0.05723 -0.15147 -0.00869 -0.05663 0.05899
17 0.00819 0.25422 -0.00364 -0.00604 -0.00509 -0.04493
18 -0.11012 0.00638 -0.01231 0.00694 0.42932 0.00294
19 -0.01980 0.11359 -0.15637 0.02693 0.02338 -0.12086
20 0.00916 0.04311 0.00126 -0.01337 -0.02245 0.17890
21 0.05940 -0.00104 -0.00111 -0.34178 -0.34559 -0.00404
22 0.02524 -0.15272 -0.15187 -0.02027 -0.01479 0.16212
23 -0.01884 0.06181 0.00124 0.01896 0.01594 0.15932
24 -0.35638 -0.00332 0.00389 0.14409 0.25249 0.00326
25 0.01648 -0.06163 -0.15439 -0.00153 0.02526 0.06614
26 -0.01326 -0.07189 0.00426 0.00867 -0.00162 0.30104
27 -0.27603 -0.00822 0.01139 -0.04614 -0.20274 -0.00072
7 8 9 10 11 12
P.Frequency 204.06 428.06 591.57 921.49 943.18 953.01
1 -0.00193 -0.06939 -0.00059 -0.16814 -0.00441 -0.00578
2 0.00080 0.08052 -0.00166 0.04008 -0.00729 0.08139
3 0.00981 -0.01306 -0.00710 -0.01604 -0.01127 -0.00404
4 0.01050 -0.06374 -0.00959 0.10455 0.00705 0.00267
5 -0.00465 -0.12212 0.00948 0.03195 -0.00114 0.00620
6 -0.08745 0.00271 0.11595 0.00790 -0.03229 -0.00352
7 -0.00690 0.11583 0.00274 0.10388 -0.00724 -0.04606
8 0.00405 -0.00788 -0.00202 -0.03842 0.01271 -0.04669
9 0.06188 0.01231 -0.02846 0.00798 0.14186 0.01188
10 -0.09318 0.08068 0.25446 -0.27547 -0.03061 -0.27469
11 0.42166 0.18722 0.01304 -0.06235 0.02032 -0.16715
12 0.30496 0.00281 -0.08540 -0.04345 0.01515 -0.06313
13 0.03594 0.04112 -0.26853 -0.27030 0.06252 -0.22428
14 -0.43847 0.17885 -0.03641 -0.05436 0.00988 -0.17134
15 0.29400 -0.01067 -0.13664 -0.01779 0.01630 0.02084
16 0.03779 -0.31075 0.04433 -0.03989 -0.05314 0.44884
17 0.01392 0.18341 -0.00745 -0.01922 0.01108 -0.11646
18 -0.43821 -0.04906 -0.19960 -0.00020 0.01877 0.05898
19 0.02742 -0.08417 0.03907 0.12492 -0.02431 0.32864
20 -0.01517 -0.10766 -0.02091 0.02658 0.01539 -0.16299
21 -0.22443 -0.00300 -0.32397 0.00217 -0.02996 0.02851
22 -0.02358 0.37170 -0.04503 -0.13367 0.02712 0.35712
23 0.01440 -0.12307 0.02774 0.06469 -0.01780 -0.22850
24 0.21291 0.05020 0.38161 -0.01302 -0.60978 -0.01882
25 -0.00435 0.10737 0.06427 0.11462 0.07331 -0.05011
26 0.00130 0.27044 -0.04497 -0.35555 -0.08990 0.35939
27 0.03846 -0.01351 -0.59321 0.07411 -0.58091 -0.07780
13 14 15 16 17 18
P.Frequency 1025.19 1074.31 1194.16 1335.65 1414.34 1456.65
1 -0.00003 0.01023 -0.05747 0.01416 0.12084 0.04364
2 -0.00046 -0.00521 -0.09757 0.01781 0.00318 -0.03925
3 -0.04779 -0.12052 -0.00006 0.00131 0.00902 0.00317
4 0.00731 -0.01222 0.11659 0.03421 0.00770 -0.08779
5 -0.00103 0.00898 0.08398 0.07323 -0.02748 0.04955
6 -0.03861 0.12794 0.00715 -0.00214 0.00158 -0.01346
7 0.00000 0.00333 -0.07404 -0.01395 0.00330 0.00390
8 -0.00197 -0.00338 -0.02457 -0.10158 0.00054 0.03219
9 0.00966 -0.02240 -0.00649 0.00525 0.00050 -0.00195
10 -0.21446 -0.43801 0.10053 -0.05950 -0.48189 -0.12475
11 0.00664 0.08859 0.11439 -0.00072 -0.07377 0.19562
12 0.03082 0.10004 0.07271 0.00838 0.14332 0.19436
13 0.20021 0.44513 0.07327 -0.05869 -0.46160 -0.11048
14 -0.00582 -0.06840 0.13318 0.00037 -0.08904 0.18889
15 0.06895 0.17024 -0.06100 -0.02239 -0.23335 -0.20392
16 -0.01329 -0.05887 -0.44035 0.02617 -0.41210 0.00447
17 -0.00180 -0.00036 0.07019 0.01512 0.20936 -0.01251
18 0.06703 0.24855 -0.05622 0.00005 -0.00725 0.01666
19 -0.06187 0.03137 0.31021 -0.63775 -0.04740 0.23992
20 0.04309 -0.01887 -0.01528 0.42398 -0.00489 -0.11976
21 0.69011 -0.32484 0.03135 -0.09511 -0.00061 0.03370
22 -0.04137 0.00205 0.21665 0.32474 -0.15761 0.43016
23 0.02550 -0.00247 -0.14604 -0.26001 0.08108 -0.17744
24 0.45296 -0.00208 0.02998 0.05256 -0.02218 0.05930
25 0.04413 0.00237 -0.08265 -0.00493 -0.00914 0.03987
26 -0.02637 -0.00319 0.29804 -0.05328 0.16016 -0.58061
27 -0.39602 -0.01367 -0.02394 0.00398 -0.01203 0.04559
19 20 21 22 23 24
P.Frequency 1484.80 1500.60 1706.00 3023.27 3066.12 3099.85
1 -0.00027 0.02473 0.02236 0.04768 -0.00340 0.01059
2 -0.00427 0.04093 -0.01340 -0.01589 0.00204 0.08134
3 0.05296 0.00704 0.00322 -0.00323 0.08654 -0.00231
4 -0.00508 -0.01592 -0.13382 -0.00013 -0.00029 -0.01287
5 -0.00065 0.01655 0.14309 0.00016 0.00028 -0.02353
6 0.01848 0.00016 -0.02335 -0.00008 0.00061 0.00022
7 0.00271 -0.01971 0.10119 0.00050 -0.00001 0.00321
8 -0.00171 0.03304 -0.13985 -0.00111 -0.00012 -0.00342
9 -0.00015 -0.00478 0.02014 0.00016 0.00015 0.00053
10 -0.33611 0.10890 0.07799 -0.13892 -0.18994 0.08465
11 -0.32996 -0.46064 -0.03673 0.28191 0.36629 -0.14671
12 -0.06092 -0.31974 -0.03077 -0.46775 -0.56557 0.26775
13 0.29484 0.08829 0.05897 -0.27530 0.27153 0.09956
14 0.39100 -0.43210 -0.04011 0.30969 -0.30291 -0.09122
15 -0.04165 0.30691 0.04136 0.53483 -0.48773 -0.18956
16 0.07902 -0.37955 -0.08543 -0.15286 -0.03726 -0.29968
17 0.01363 0.19385 0.03335 -0.40222 -0.08835 -0.73716
18 -0.69168 -0.07355 -0.00691 -0.02772 0.01429 -0.04961
19 0.00144 0.08321 0.19754 0.00142 -0.00063 0.14741
20 -0.00501 -0.03416 -0.00408 -0.00526 -0.00194 0.28991
21 -0.04271 0.00904 0.02095 0.00026 -0.00105 -0.00305
22 -0.00985 0.23137 -0.23330 0.01076 0.00054 0.02472
23 0.00371 -0.08366 -0.00873 0.01864 0.00093 0.04394
24 -0.01272 0.03168 -0.02369 -0.00014 0.00084 0.00013
25 0.00211 -0.00240 0.10652 -0.01717 -0.00010 -0.06782
26 0.00558 -0.26117 0.17724 -0.00218 -0.00023 -0.00623
27 0.00085 0.01685 -0.00118 -0.00198 -0.00022 -0.00714
25 26 27
P.Frequency 3124.68 3133.63 3214.38
1 0.00345 0.00018 0.00048
2 0.02724 -0.01363 -0.00160
3 -0.00100 0.00053 0.00004
4 0.02740 -0.01679 -0.00499
5 0.05004 -0.04890 -0.01129
6 -0.00042 0.00148 0.00023
7 -0.02111 -0.01389 -0.08202
8 0.03103 0.05375 -0.04280
9 -0.00444 -0.00516 -0.00596
10 0.02824 -0.02082 -0.00259
11 -0.04564 0.03114 0.00431
12 0.08306 -0.05398 -0.00541
13 0.03023 -0.02480 -0.00289
14 -0.02568 0.02150 0.00312
15 -0.05452 0.04025 0.00436
16 -0.10570 0.04358 0.00892
17 -0.25379 0.10904 0.01371
18 -0.01729 0.00730 0.00129
19 -0.31470 0.26018 0.05524
20 -0.60539 0.50749 0.10924
21 0.00700 -0.00617 -0.00144
22 -0.18401 -0.27666 0.21966
23 -0.38750 -0.59196 0.50163
24 0.00674 0.01070 -0.01064
25 0.42992 0.38162 0.75194
26 0.02830 0.02734 0.03108
27 0.04471 0.03942 0.07958
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.003 0.001 -0.050
2 -0.000 || 0.013 0.041 0.000
3 0.000 || -0.023 0.036 -0.008
4 0.000 || 0.002 0.000 -0.034
5 0.000 || -0.001 0.001 0.020
6 0.000 || -0.004 -0.055 0.003
7 204.057 || -0.015 -0.012 0.103
8 428.058 || -0.122 0.058 -0.019
9 591.574 || -0.069 0.050 0.552
10 921.494 || 0.172 -0.241 0.058
11 943.176 || -0.104 0.056 1.043
12 953.011 || 0.134 -0.256 -0.089
13 1025.186 || -0.067 0.039 0.528
14 1074.305 || -0.027 0.024 -0.261
15 1194.163 || 0.082 -0.039 0.005
16 1335.654 || 0.014 -0.010 0.006
17 1414.340 || -0.190 -0.091 0.005
18 1456.650 || -0.155 -0.030 0.018
19 1484.804 || 0.029 0.036 -0.401
20 1500.596 || 0.079 -0.598 -0.016
21 1706.001 || -0.534 0.314 -0.069
22 3023.273 || 0.715 -0.231 0.028
23 3066.118 || 0.019 0.009 0.637
24 3099.849 || 0.063 0.379 -0.011
25 3124.680 || 0.154 0.937 -0.046
26 3133.630 || -0.274 -0.102 -0.027
27 3214.377 || -0.544 -0.365 -0.036
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000107 0.002 0.104 0.121
2 -0.000 || 0.000082 0.002 0.080 0.093
3 0.000 || 0.000081 0.002 0.079 0.091
4 0.000 || 0.000052 0.001 0.050 0.058
5 0.000 || 0.000018 0.000 0.018 0.021
6 0.000 || 0.000134 0.003 0.131 0.152
7 204.057 || 0.000476 0.011 0.464 0.537
8 428.058 || 0.000805 0.019 0.784 0.907
9 591.574 || 0.013523 0.312 13.183 15.243
10 921.494 || 0.003947 0.091 3.848 4.449
11 943.176 || 0.047738 1.101 46.537 53.807
12 953.011 || 0.003977 0.092 3.877 4.482
13 1025.186 || 0.012352 0.285 12.041 13.922
14 1074.305 || 0.003005 0.069 2.930 3.387
15 1194.163 || 0.000357 0.008 0.348 0.403
16 1335.654 || 0.000015 0.000 0.014 0.017
17 1414.340 || 0.001928 0.044 1.880 2.173
18 1456.650 || 0.001097 0.025 1.070 1.237
19 1484.804 || 0.007074 0.163 6.896 7.973
20 1500.596 || 0.015804 0.365 15.407 17.813
21 1706.001 || 0.016865 0.389 16.441 19.009
22 3023.273 || 0.024514 0.566 23.897 27.630
23 3066.118 || 0.017624 0.407 17.181 19.865
24 3099.849 || 0.006400 0.148 6.239 7.213
25 3124.680 || 0.039191 0.904 38.205 44.174
26 3133.630 || 0.003739 0.086 3.645 4.215
27 3214.377 || 0.018638 0.430 18.170 21.008
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 1017.1s wall: 1019.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: unknown
solvname_long: unknown
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 1.635
3 6.000 1.635
4 1.000 1.172
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.21829252 0.71945222 -0.27192404 2.096
2 0.59816533 0.66283542 0.01002693 1.635
3 1.98493151 -1.40857508 0.29651197 1.635
4 -2.77960812 1.76717734 -1.95965834 1.172
5 -3.09779268 1.67332508 1.33540091 1.172
6 -3.00387223 -1.17992483 -0.39770295 1.172
7 1.54203953 2.48486675 -0.01041427 1.172
8 1.13496547 -3.27068042 0.33298454 1.172
9 4.01484098 -1.31535464 0.51096293 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 31, 0 ) 0
3 ( 54, 0 ) 0
4 ( 32, 0 ) 0
5 ( 28, 0 ) 0
6 ( 29, 0 ) 0
7 ( 66, 0 ) 0
8 ( 67, 0 ) 0
9 ( 68, 0 ) 0
number of -cosmo- surface points = 467
molecular surface = 85.947 angstrom**2
molecular volume = 47.712 angstrom**3
G(cav/disp) = 1.290 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:we29676
Time after variat. SCF: 1114.1
Time prior to 1st pass: 1114.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62229924
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -117.9530313859 -1.89D+02 9.88D-06 1.25D-06 1116.1
d= 0,ls=0.0,diis 2 -117.9530309619 4.24D-07 1.89D-05 4.54D-06 1118.2
d= 0,ls=0.0,diis 3 -117.9530294025 1.56D-06 1.24D-05 1.66D-05 1120.2
d= 0,ls=0.0,diis 4 -117.9530315470 -2.14D-06 3.17D-07 5.17D-09 1122.2
d= 0,ls=0.0,diis 5 -117.9530315476 -5.98D-10 1.37D-07 8.65D-13 1124.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62227948
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -117.9558077136 -2.78D-03 9.67D-04 1.26D-03 1126.8
d= 0,ls=0.0,diis 2 -117.9561026120 -2.95D-04 1.32D-04 5.43D-04 1129.4
d= 0,ls=0.0,diis 3 -117.9561652079 -6.26D-05 6.88D-05 8.86D-05 1132.0
d= 0,ls=0.0,diis 4 -117.9561767924 -1.16D-05 1.10D-05 5.67D-06 1134.6
d= 0,ls=0.0,diis 5 -117.9561773488 -5.56D-07 4.37D-06 1.08D-06 1137.2
Total DFT energy = -117.956177348827
One electron energy = -297.379652641313
Coulomb energy = 126.925013459340
Exchange-Corr. energy = -18.511440032310
Nuclear repulsion energy = 70.863807993842
Numeric. integr. density = 23.999997588171
Total iterative time = 23.0s
COSMO solvation results
-----------------------
gas phase energy = -117.9530315476
sol phase energy = -117.9561773488
(electrostatic) solvation energy = 0.0031458012 ( 1.97 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.016952D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565149 1 C s 2 0.452981 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016587D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564881 3 C s 60 0.452982 3 C s
Vector 4 Occ=2.000000D+00 E=-7.952345D-01
MO Center= 1.1D-01, 4.8D-02, 8.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343144 2 C s 64 0.258766 3 C s
6 0.245812 1 C s 39 0.150034 2 C s
Vector 5 Occ=2.000000D+00 E=-6.924014D-01
MO Center= -2.8D-01, 2.3D-02, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342188 1 C s 64 -0.300127 3 C s
10 0.160424 1 C s
Vector 6 Occ=2.000000D+00 E=-5.597648D-01
MO Center= 3.8D-01, -8.7D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.298491 2 C s 64 -0.228533 3 C s
39 0.151746 2 C s
Vector 7 Occ=2.000000D+00 E=-4.739435D-01
MO Center= 4.7D-01, -7.1D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206417 3 C px 139 0.168558 9 H s
37 0.161023 2 C py 61 0.152122 3 C px
Vector 8 Occ=2.000000D+00 E=-4.288829D-01
MO Center= 2.7D-02, -3.8D-01, 2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.226716 3 C py 36 0.176427 2 C px
129 -0.177185 8 H s 62 0.166670 3 C py
7 -0.161794 1 C px
Vector 9 Occ=2.000000D+00 E=-4.184534D-01
MO Center= -1.1D+00, 5.5D-01, -9.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274618 1 C pz 99 0.201713 5 H s
5 0.196259 1 C pz 89 -0.180811 4 H s
13 0.170798 1 C pz
Vector 10 Occ=2.000000D+00 E=-3.778339D-01
MO Center= -5.7D-01, 1.1D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228496 1 C py 109 -0.178883 6 H s
4 0.165326 1 C py 12 0.157075 1 C py
65 -0.153760 3 C px
Vector 11 Occ=2.000000D+00 E=-3.510890D-01
MO Center= 3.4D-01, -5.4D-02, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.175894 1 C px 119 -0.172290 7 H s
36 -0.169776 2 C px
Vector 12 Occ=2.000000D+00 E=-2.713204D-01
MO Center= 5.1D-01, -1.7D-01, 7.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.271151 3 C pz 38 0.246159 2 C pz
71 0.246186 3 C pz 42 0.212077 2 C pz
63 0.182002 3 C pz 34 0.164025 2 C pz
Vector 13 Occ=0.000000D+00 E=-5.166381D-03
MO Center= 3.5D-01, -1.6D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.033273 1 C s 43 -1.434868 2 C s
101 -0.836653 5 H s 46 0.793121 2 C pz
44 0.771393 2 C px 75 -0.709583 3 C pz
72 0.676458 3 C s 121 -0.601611 7 H s
131 -0.462605 8 H s 45 0.450515 2 C py
Vector 14 Occ=0.000000D+00 E=-4.377225D-03
MO Center= -3.5D-01, 2.6D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.643459 1 C s 43 -3.826042 2 C s
72 2.381625 3 C s 44 1.787643 2 C px
121 -1.491468 7 H s 45 1.249293 2 C py
91 -1.049463 4 H s 131 -0.999861 8 H s
111 -0.902872 6 H s 101 -0.757696 5 H s
Vector 15 Occ=0.000000D+00 E= 1.692127D-02
MO Center= 6.7D-01, 1.9D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.700668 1 C s 72 -2.703101 3 C s
141 2.015697 9 H s 121 1.812704 7 H s
111 -1.477172 6 H s 45 -0.897005 2 C py
91 -0.877590 4 H s 101 -0.872220 5 H s
43 -0.611503 2 C s 73 -0.457953 3 C px
Vector 16 Occ=0.000000D+00 E= 1.923846D-02
MO Center= 2.2D-01, -8.7D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.284182 2 C s 72 -3.808817 3 C s
131 2.598229 8 H s 121 -1.625175 7 H s
91 -0.912482 4 H s 14 -0.857408 1 C s
111 0.794855 6 H s 101 -0.707808 5 H s
73 0.664908 3 C px 141 0.504152 9 H s
Vector 17 Occ=0.000000D+00 E= 3.483195D-02
MO Center= -1.3D+00, 1.4D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.538862 5 H s 91 -3.145092 4 H s
72 1.846978 3 C s 43 -1.833905 2 C s
17 -1.522305 1 C pz 45 0.723750 2 C py
73 -0.476267 3 C px 111 -0.474684 6 H s
46 0.442851 2 C pz 121 -0.266707 7 H s
Vector 18 Occ=0.000000D+00 E= 4.641957D-02
MO Center= 7.5D-01, -1.3D-01, 6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.784989 9 H s 121 -5.206413 7 H s
131 -4.412725 8 H s 73 -3.817760 3 C px
45 3.013871 2 C py 44 2.813366 2 C px
43 2.551526 2 C s 74 -2.334951 3 C py
91 1.463723 4 H s 101 1.246884 5 H s
Vector 19 Occ=0.000000D+00 E= 5.684102D-02
MO Center= -9.5D-01, -9.4D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.659287 6 H s 72 -4.346102 3 C s
131 -3.736376 8 H s 43 3.465720 2 C s
91 -2.534334 4 H s 16 2.232742 1 C py
45 -1.999241 2 C py 101 -1.945233 5 H s
141 1.929317 9 H s 74 -1.723640 3 C py
Vector 20 Occ=0.000000D+00 E= 7.518803D-02
MO Center= -2.4D-01, 5.2D-02, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.652230 2 C s 72 -9.999687 3 C s
14 -5.985366 1 C s 45 -4.271229 2 C py
121 4.092314 7 H s 16 2.763210 1 C py
15 -2.692482 1 C px 73 2.311195 3 C px
131 2.237587 8 H s 44 -2.012567 2 C px
Vector 21 Occ=0.000000D+00 E= 8.348136D-02
MO Center= 4.3D-01, -3.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.731825 2 C s 72 -2.949041 3 C s
91 -2.173176 4 H s 14 -1.779253 1 C s
101 1.617419 5 H s 45 -1.369780 2 C py
121 1.080860 7 H s 75 -0.954333 3 C pz
73 0.934431 3 C px 17 -0.797556 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.019932D-02
MO Center= -7.6D-01, -1.5D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.717165 2 C s 72 -4.598802 3 C s
17 -3.847811 1 C pz 46 2.525737 2 C pz
91 -2.465669 4 H s 14 -2.030833 1 C s
45 -1.945537 2 C py 101 1.665589 5 H s
90 -1.197495 4 H s 100 1.135149 5 H s
Vector 23 Occ=0.000000D+00 E= 9.930773D-02
MO Center= -3.4D-01, 9.5D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.463318 2 C s 14 -19.317162 1 C s
72 -11.410058 3 C s 44 -6.502874 2 C px
73 6.126851 3 C px 45 -6.067374 2 C py
15 -5.884371 1 C px 121 5.638309 7 H s
141 -5.033095 9 H s 131 3.869162 8 H s
Vector 24 Occ=0.000000D+00 E= 1.128847D-01
MO Center= 6.6D-01, -1.5D-01, 8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.710545 2 C s 14 -10.492012 1 C s
44 -5.341722 2 C px 72 -4.655650 3 C s
73 4.355244 3 C px 74 -2.768818 3 C py
111 2.437034 6 H s 121 2.361476 7 H s
131 -2.163861 8 H s 45 -2.004101 2 C py
Vector 25 Occ=0.000000D+00 E= 1.213335D-01
MO Center= -1.1D+00, 5.3D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.279361 1 C s 72 6.542434 3 C s
43 -5.170029 2 C s 111 -3.295036 6 H s
91 -2.962484 4 H s 101 -2.926051 5 H s
45 2.670924 2 C py 44 2.593485 2 C px
141 -2.011347 9 H s 121 -1.780450 7 H s
Vector 26 Occ=0.000000D+00 E= 1.344367D-01
MO Center= 1.1D-01, -1.4D-01, 3.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.736080 1 C s 72 -16.693754 3 C s
44 11.727580 2 C px 74 -6.419349 3 C py
15 6.291043 1 C px 16 -3.889053 1 C py
111 -3.040720 6 H s 121 -2.832086 7 H s
43 -2.668770 2 C s 101 2.343269 5 H s
Vector 27 Occ=0.000000D+00 E= 1.388065D-01
MO Center= 4.0D-01, 2.9D-01, -6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.199203 2 C s 121 -5.414278 7 H s
14 -5.342758 1 C s 111 3.572014 6 H s
131 2.699117 8 H s 141 -2.583035 9 H s
73 2.353181 3 C px 45 1.992843 2 C py
39 -1.619284 2 C s 10 1.165792 1 C s
Vector 28 Occ=0.000000D+00 E= 1.426481D-01
MO Center= -4.8D-02, 4.3D-02, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.791392 4 H s 101 -3.984655 5 H s
17 2.776186 1 C pz 46 2.234558 2 C pz
75 -1.948191 3 C pz 72 1.677292 3 C s
131 -1.214765 8 H s 141 -0.932382 9 H s
73 0.736092 3 C px 74 -0.652894 3 C py
Vector 29 Occ=0.000000D+00 E= 1.455603D-01
MO Center= 7.9D-01, -1.7D+00, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.423474 2 C s 131 7.911697 8 H s
72 -7.677889 3 C s 14 -7.022207 1 C s
44 -6.543346 2 C px 74 4.346291 3 C py
15 -3.948448 1 C px 111 -3.570058 6 H s
68 2.757836 3 C s 101 -2.023752 5 H s
Vector 30 Occ=0.000000D+00 E= 1.610686D-01
MO Center= 9.0D-01, 2.5D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.847447 2 C py 121 -9.511146 7 H s
73 -9.450160 3 C px 141 9.300935 9 H s
14 -8.391086 1 C s 43 7.740006 2 C s
72 6.462192 3 C s 131 -6.348260 8 H s
74 -3.788824 3 C py 44 3.244437 2 C px
Vector 31 Occ=0.000000D+00 E= 1.675295D-01
MO Center= -5.4D-01, 1.3D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.661642 3 C s 43 -39.585256 2 C s
45 18.318221 2 C py 44 -16.497150 2 C px
74 14.598559 3 C py 14 -13.371007 1 C s
111 -10.823532 6 H s 16 -8.534954 1 C py
131 7.018179 8 H s 15 -4.884623 1 C px
Vector 32 Occ=0.000000D+00 E= 1.881078D-01
MO Center= -1.1D+00, 8.2D-01, -4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.478089 2 C s 91 3.127184 4 H s
72 -2.689386 3 C s 90 -2.485232 4 H s
101 -2.143799 5 H s 131 2.097293 8 H s
73 1.792792 3 C px 100 1.740019 5 H s
13 -1.722531 1 C pz 141 -1.556180 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974544D-01
MO Center= 8.2D-03, -3.9D-02, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.910804 3 C s 43 -16.815089 2 C s
73 -6.577024 3 C px 14 -5.221868 1 C s
45 4.670707 2 C py 44 -4.442110 2 C px
141 4.099437 9 H s 131 -3.028761 8 H s
74 2.396302 3 C py 120 2.377429 7 H s
Vector 34 Occ=0.000000D+00 E= 2.095314D-01
MO Center= 2.1D-01, -2.7D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.941746 1 C s 43 -26.928526 2 C s
44 17.268895 2 C px 15 10.541672 1 C px
74 -5.508251 3 C py 68 4.207425 3 C s
72 -4.154833 3 C s 131 -3.860104 8 H s
130 -3.406278 8 H s 121 -2.233254 7 H s
Vector 35 Occ=0.000000D+00 E= 2.243807D-01
MO Center= 3.2D-01, -1.2D-02, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 64.589067 2 C s 72 -58.266441 3 C s
45 -20.545362 2 C py 14 -16.935443 1 C s
74 -11.150141 3 C py 73 6.555465 3 C px
121 6.268031 7 H s 16 5.912444 1 C py
39 -4.222574 2 C s 15 -3.649949 1 C px
Vector 36 Occ=0.000000D+00 E= 2.599748D-01
MO Center= -7.5D-02, 2.4D-01, -1.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.177206 1 C s 44 14.888239 2 C px
72 -8.929708 3 C s 43 -7.201897 2 C s
121 -6.921705 7 H s 73 -6.589102 3 C px
15 6.429618 1 C px 74 -6.437706 3 C py
141 5.810739 9 H s 131 -5.747487 8 H s
Vector 37 Occ=0.000000D+00 E= 2.910096D-01
MO Center= -1.3D+00, 3.2D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.323710 1 C s 72 -21.018414 3 C s
45 -8.173507 2 C py 10 7.739977 1 C s
73 6.648222 3 C px 100 -5.426567 5 H s
90 -5.185406 4 H s 39 -4.932631 2 C s
44 4.507238 2 C px 110 -4.459835 6 H s
Vector 38 Occ=0.000000D+00 E= 3.515487D-01
MO Center= 3.6D-01, -1.7D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.859821 2 C s 14 19.435973 1 C s
72 15.807089 3 C s 45 13.399165 2 C py
73 -13.161137 3 C px 44 12.403953 2 C px
121 -8.772849 7 H s 141 7.202904 9 H s
131 -6.934303 8 H s 10 5.530291 1 C s
Vector 39 Occ=0.000000D+00 E= 3.750237D-01
MO Center= 3.1D-01, -3.2D-01, 2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.854068 3 C s 68 9.048609 3 C s
39 -7.514991 2 C s 14 5.966346 1 C s
44 5.331999 2 C px 43 4.998411 2 C s
74 -4.580209 3 C py 70 3.970042 3 C py
41 3.934459 2 C py 45 -3.031451 2 C py
Vector 40 Occ=0.000000D+00 E= 4.023160D-01
MO Center= 2.8D-01, -8.9D-02, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.098769 2 C s 68 -6.415947 3 C s
72 -6.341369 3 C s 14 -5.850083 1 C s
45 -4.297051 2 C py 39 -3.077128 2 C s
15 -2.422946 1 C px 64 2.332633 3 C s
44 -2.176037 2 C px 121 2.043342 7 H s
Vector 41 Occ=0.000000D+00 E= 4.310701D-01
MO Center= -8.9D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.771882 2 C s 14 -5.400928 1 C s
39 -3.871587 2 C s 10 -2.569261 1 C s
100 2.538360 5 H s 17 -2.423553 1 C pz
73 -2.334730 3 C px 141 2.168755 9 H s
74 -1.925830 3 C py 131 -1.869873 8 H s
Vector 42 Occ=0.000000D+00 E= 4.385000D-01
MO Center= -4.2D-01, 1.2D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.583227 2 C s 14 -10.724566 1 C s
72 -9.659033 3 C s 10 -5.399734 1 C s
74 -4.229585 3 C py 39 -3.593546 2 C s
131 -3.164703 8 H s 141 2.943756 9 H s
90 2.915133 4 H s 130 -2.406932 8 H s
Vector 43 Occ=0.000000D+00 E= 4.549635D-01
MO Center= 7.8D-01, 1.3D-01, 8.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.107164 1 C s 39 -6.282939 2 C s
44 3.822642 2 C px 121 -3.361076 7 H s
120 -3.307322 7 H s 10 2.949001 1 C s
43 2.374174 2 C s 72 2.220838 3 C s
140 -2.142269 9 H s 45 1.997031 2 C py
Vector 44 Occ=0.000000D+00 E= 4.742656D-01
MO Center= -9.1D-01, 2.9D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.902432 3 C s 43 -8.641682 2 C s
45 6.981429 2 C py 16 -5.165896 1 C py
111 -4.913653 6 H s 68 4.738187 3 C s
74 4.203927 3 C py 131 3.947051 8 H s
44 -3.788289 2 C px 10 3.440717 1 C s
Vector 45 Occ=0.000000D+00 E= 5.023704D-01
MO Center= -3.7D-01, 2.4D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.121779 3 C s 43 5.825918 2 C s
10 -2.059322 1 C s 13 1.753457 1 C pz
45 -1.701942 2 C py 90 1.188839 4 H s
91 -1.028005 4 H s 14 -1.012260 1 C s
46 0.971202 2 C pz 42 -0.962000 2 C pz
center of mass
--------------
x = 0.05163496 y = -0.00368142 z = 0.00536250
moments of inertia (a.u.)
------------------
69.556300541353 59.741020349373 -19.318209742224
59.741020349373 165.146847000598 9.845195075598
-19.318209742224 9.845195075598 218.414568501599
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.167098 -0.083248 -0.083248 -0.000601
1 0 1 0 0.133798 0.066057 0.066057 0.001685
1 0 0 1 -0.016594 -0.017928 -0.017928 0.019262
2 2 0 0 -14.341961 -57.892095 -57.892095 101.442229
2 1 1 0 0.010218 17.847604 17.847604 -35.684990
2 1 0 1 0.232668 -5.936067 -5.936067 12.104802
2 0 2 0 -13.939284 -28.751393 -28.751393 43.563502
2 0 1 1 -0.174497 3.005853 3.005853 -6.186203
2 0 0 2 -16.443103 -11.784336 -11.784336 7.125570
Task times cpu: 23.5s wall: 23.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 8797 8855 4.65e+06 6.61e+04 9.02e+05 0 0 2.31e+05
number of processes/call 1.11e+00 1.59e+00 1.01e+00 0.00e+00 0.00e+00
bytes total: 1.74e+10 3.80e+08 2.53e+09 0.00e+00 0.00e+00 1.85e+06
bytes remote: 9.00e+09 1.02e+08 3.49e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2343968 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'ga handle for diis', handle 0, address 0x10cbbdc8:
type of elements: double precision
number of elements: 0
address of client space: 0x10cbbe40
index for client space: 11580493
total number of bytes: 128
heap block 'ga handle for diis', handle 31, address 0x10cbbd68:
type of elements: double precision
number of elements: 0
address of client space: 0x10cbbdc0
index for client space: 11580477
total number of bytes: 96
heap block 'ga handle for diis', handle 27, address 0x10cbbc60:
type of elements: integer
number of elements: 20
address of client space: 0x10cbbcc0
index for client space: 11580437
total number of bytes: 264
MA_summarize_allocated_blocks: scan completed: 3 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 3 0
maximum number of blocks 29 55
current total bytes 488 0
maximum total bytes 252232 33549096
maximum total K-bytes 253 33550
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1137.5s wall: 1139.8s
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.