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xomachine/ch4_zts.old.out

Created October 21, 2017 18:32
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ch4_zts.old.out
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argument 1 = ch4_zts.nw
============================== echo of input deck ==============================
# This run never really converges well because the two H's that are doing
# all the real work pop off to form H2 and do a little dance and then
# come back to the CH2 group they left behind. Optimizing the details of
# the little dance is about as likely has finding blinker fluid
# at the auto parts store
# Note that this sends H1 right through the Carbon - atom avoidance code must work
echo
start ch4_zts_dat
geometry geometry nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.089000
H 1.026719 0.000000 -0.363000
H -0.513360 -0.889165 -0.363000
H -0.513360 0.889165 -0.363000
end
geometry endgeom nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 -1.089000
H 1.026719 0.000000 0.363000
H -0.513360 -0.889165 0.363000
H -0.513360 0.889165 0.363000
end
basis
* library STO-3G
end
print low
string
tol 0.004d0
stepsize 0.20d0
nbeads 24
maxiter 100
interpol 1
end
task string scf
# Now with a TS guess
geometry geometry nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.089000
H 1.026719 0.000000 -0.363000
H -0.513360 -0.889165 -0.363000
H -0.513360 0.889165 -0.363000
end
geometry endgeom nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 -1.089000
H 1.026719 0.000000 0.363000
H -0.513360 -0.889165 0.363000
H -0.513360 0.889165 0.363000
end
geometry midgeom nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 1.000000 0.000000
H 1.026719 0.000000 0.000000
H -0.513360 -0.889165 0.000000
H -0.513360 0.889165 0.000000
end
basis
* library STO-3G
end
print low
string
tol 0.0045d0
stepsize 0.20d0
nbeads 24
maxiter 100
interpol 1
end
task string scf
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
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 = LX17
program = /Users/d3p852/nwchem-6.0//bin/MACX/nwchem
date = Tue Oct 25 15:42:56 2011
compiled = Tue_Oct_25_13:27:21_2011
source = /Users/d3p852/nwchem-6.0/
nwchem branch = Development
input = ch4_zts.nw
prefix = ch4_zts_dat.
data base = ./ch4_zts_dat.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
ncenter= 5
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Looking for out-of-plane bends
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 0.00000000 0.00000000 0.00000000
2 H 1.0000 0.00000000 0.00000000 1.08900000
3 H 1.0000 1.02671900 0.00000000 -0.36300000
4 H 1.0000 -0.51336000 -0.88916500 -0.36300000
5 H 1.0000 -0.51336000 0.88916500 -0.36300000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.4477252068
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000018897 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.08900
2 Stretch 1 3 1.08900
3 Stretch 1 4 1.08900
4 Stretch 1 5 1.08900
5 Bend 2 1 3 109.47122
6 Bend 2 1 4 109.47121
7 Bend 2 1 5 109.47121
8 Bend 3 1 4 109.47124
9 Bend 3 1 5 109.47124
10 Bend 4 1 5 109.47120
XYZ format geometry
-------------------
5
geometry
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 1.08900000
H 1.02671900 0.00000000 -0.36300000
H -0.51336000 -0.88916500 -0.36300000
H -0.51336000 0.88916500 -0.36300000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.05791 | 1.08900
3 H | 1 C | 2.05791 | 1.08900
4 H | 1 C | 2.05791 | 1.08900
5 H | 1 C | 2.05791 | 1.08900
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 109.47
2 H | 1 C | 4 H | 109.47
2 H | 1 C | 5 H | 109.47
3 H | 1 C | 4 H | 109.47
3 H | 1 C | 5 H | 109.47
4 H | 1 C | 5 H | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
ncenter= 5
Scaling coordinates for geometry "endgeom" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Looking for out-of-plane bends
Geometry "endgeom" -> " "
--------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.00000000 0.00000000 0.00000000
2 H 1.0000 0.00000000 0.00000000 -1.08900000
3 H 1.0000 1.02671900 0.00000000 0.36300000
4 H 1.0000 -0.51336000 -0.88916500 0.36300000
5 H 1.0000 -0.51336000 0.88916500 0.36300000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.4477252068
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000018897 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.08900
2 Stretch 1 3 1.08900
3 Stretch 1 4 1.08900
4 Stretch 1 5 1.08900
5 Bend 2 1 3 109.47122
6 Bend 2 1 4 109.47121
7 Bend 2 1 5 109.47121
8 Bend 3 1 4 109.47124
9 Bend 3 1 5 109.47124
10 Bend 4 1 5 109.47120
XYZ format geometry
-------------------
5
endgeom
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 -1.08900000
H 1.02671900 0.00000000 0.36300000
H -0.51336000 -0.88916500 0.36300000
H -0.51336000 0.88916500 0.36300000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.05791 | 1.08900
3 H | 1 C | 2.05791 | 1.08900
4 H | 1 C | 2.05791 | 1.08900
5 H | 1 C | 2.05791 | 1.08900
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 109.47
2 H | 1 C | 4 H | 109.47
2 H | 1 C | 5 H | 109.47
3 H | 1 C | 4 H | 109.47
3 H | 1 C | 5 H | 109.47
4 H | 1 C | 5 H | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* STO-3G on all atoms
geom_rtdb_load: not found or rtdb corrupt: midgeom -> midgeom
geom_rtdb_load: open geometies: 2
1 geom_rtdb_load: "geometry" -> "geometry"
2 geom_rtdb_load: "midgeom" -> "midgeom"
geom_rtdb_load: geometries in last accessed data base: 2
geometry
endgeom
@ String method.
@ Temperature = 0.00000
@ Covergence Tolerance = 0.00400
@ Step Size = 0.20000
@ Maximum Time Steps = 100
@ Number of replicas = 24
@ String Interpolator = 1
@ First Replica = moves
@ Last Replica = moves
@ Step xrms E end E middle E end E max
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.16168370E+01 0.154329
1 S 1.30450960E+01 0.535328
1 S 3.53051220E+00 0.444635
2 S 2.94124940E+00 -0.099967
2 S 6.83483100E-01 0.399513
2 S 2.22289900E-01 0.700115
3 P 2.94124940E+00 0.155916
3 P 6.83483100E-01 0.607684
3 P 2.22289900E-01 0.391957
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.42525091E+00 0.154329
1 S 6.23913730E-01 0.535328
1 S 1.68855400E-01 0.444635
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C STO-3G 3 5 2s1p
H STO-3G 1 1 1s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.1s
Starting SCF solution at 0.1s
Final RHF results
------------------
Total SCF energy = -39.726743328254
One-electron energy = -79.361737748312
Two-electron energy = 26.187269213243
Nuclear repulsion energy = 13.447725206815
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 2.057912 -0.000000 0.000000 0.005291
3 H 1.940218 0.000000 -0.685971 0.004988 0.000000 -0.001764
4 H -0.970110 -1.680278 -0.685971 -0.002494 -0.004320 -0.001764
5 H -0.970110 1.680278 -0.685971 -0.002494 0.004320 -0.001764
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.1s
Starting SCF solution at 0.1s
Final RHF results
------------------
Total SCF energy = -39.723951468784
One-electron energy = -79.837729089872
Two-electron energy = 26.390046520998
Nuclear repulsion energy = 13.723731100090
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.059375 0.000000 -0.000000 0.034255
2 H 0.000000 0.000000 1.893272 -0.000000 0.000000 -0.053135
3 H 1.940218 0.000000 -0.685696 -0.000995 -0.000000 0.006293
4 H -0.970110 -1.680278 -0.685696 0.000497 0.000861 0.006293
5 H -0.970110 1.680278 -0.685696 0.000497 -0.000861 0.006293
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.2s
Starting SCF solution at 0.2s
Final RHF results
------------------
Total SCF energy = -39.712698099180
One-electron energy = -80.324770832907
Two-electron energy = 26.597621097439
Nuclear repulsion energy = 14.014451636288
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.118750 0.000000 -0.000000 0.087218
2 H 0.000000 0.000000 1.728632 -0.000000 0.000000 -0.129394
3 H 1.940218 0.000000 -0.685421 -0.007037 -0.000000 0.014059
4 H -0.970110 -1.680278 -0.685421 0.003518 0.006094 0.014059
5 H -0.970110 1.680278 -0.685421 0.003518 -0.006094 0.014059
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.2s
Starting SCF solution at 0.2s
Final RHF results
------------------
Total SCF energy = -39.690868501880
One-electron energy = -80.822954906403
Two-electron energy = 26.809426083699
Nuclear repulsion energy = 14.322660320824
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.178125 0.000001 -0.000000 0.164965
2 H 0.000000 0.000000 1.563993 -0.000000 0.000000 -0.229401
3 H 1.940218 0.000000 -0.685147 -0.013062 0.000000 0.021479
4 H -0.970110 -1.680278 -0.685147 0.006531 0.011312 0.021479
5 H -0.970110 1.680278 -0.685147 0.006531 -0.011312 0.021479
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.3s
Starting SCF solution at 0.3s
Final RHF results
------------------
Total SCF energy = -39.655623899397
One-electron energy = -81.332275085775
Two-electron energy = 27.024722698899
Nuclear repulsion energy = 14.651928487480
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.237500 0.000001 -0.000000 0.275785
2 H 0.000000 0.000000 1.399353 0.000000 0.000000 -0.361287
3 H 1.940218 0.000000 -0.684872 -0.019004 -0.000000 0.028500
4 H -0.970110 -1.680278 -0.684872 0.009502 0.016457 0.028500
5 H -0.970110 1.680278 -0.684872 0.009502 -0.016457 0.028500
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.3s
Starting SCF solution at 0.3s
Final RHF results
------------------
Total SCF energy = -39.603130940035
One-electron energy = -81.852659995387
Two-electron energy = 27.242632146269
Nuclear repulsion energy = 15.006896909083
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.296875 0.000001 -0.000000 0.430920
2 H 0.000000 0.000000 1.234713 0.000000 0.000000 -0.536132
3 H 1.940218 0.000000 -0.684597 -0.024803 0.000000 0.035071
4 H -0.970110 -1.680278 -0.684597 0.012401 0.021480 0.035070
5 H -0.970110 1.680278 -0.684597 0.012401 -0.021480 0.035070
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.3s
Starting SCF solution at 0.3s
Final RHF results
------------------
Total SCF energy = -39.528203143906
One-electron energy = -82.384077712241
Two-electron energy = 27.462206174272
Nuclear repulsion energy = 15.393668394063
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.356250 0.000001 -0.000000 0.645561
2 H 0.000000 0.000000 1.070073 0.000000 0.000000 -0.768952
3 H 1.940218 0.000000 -0.684323 -0.030413 -0.000000 0.041130
4 H -0.970110 -1.680278 -0.684323 0.015206 0.026338 0.041130
5 H -0.970110 1.680278 -0.684323 0.015206 -0.026338 0.041130
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.4s
Starting SCF solution at 0.4s
Final RHF results
------------------
Total SCF energy = -39.423815508870
One-electron energy = -82.926748747733
Two-electron energy = 27.682541177500
Nuclear repulsion energy = 15.820392061363
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.415625 0.000001 -0.000000 0.940388
2 H 0.000000 0.000000 0.905434 0.000000 0.000000 -1.080203
3 H 1.940218 0.000000 -0.684048 -0.035793 0.000000 0.046605
4 H -0.970110 -1.680278 -0.684048 0.017896 0.030997 0.046605
5 H -0.970110 1.680278 -0.684048 0.017896 -0.030997 0.046605
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.4s
Starting SCF solution at 0.4s
Final RHF results
------------------
Total SCF energy = -39.280413228439
One-electron energy = -83.481523992780
Two-electron energy = 27.902950245378
Nuclear repulsion energy = 16.298160518963
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.475000 0.000001 -0.000000 1.344156
2 H 0.000000 0.000000 0.740794 0.000000 0.000000 -1.498341
3 H 1.940218 0.000000 -0.683774 -0.040900 -0.000000 0.051395
4 H -0.970110 -1.680278 -0.683774 0.020450 0.035420 0.051395
5 H -0.970110 1.680278 -0.683774 0.020450 -0.035420 0.051395
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.4s
Starting SCF solution at 0.4s
Final RHF results
------------------
Total SCF energy = -39.084861331466
One-electron energy = -84.050543108199
Two-electron energy = 28.123247164766
Nuclear repulsion energy = 16.842434611968
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.534375 0.000001 -0.000000 1.898237
2 H 0.000000 0.000000 0.576154 0.000000 0.000000 -2.064324
3 H 1.940218 0.000000 -0.683499 -0.045679 0.000000 0.055362
4 H -0.970110 -1.680278 -0.683499 0.022839 0.039559 0.055362
5 H -0.970110 1.680278 -0.683499 0.022839 -0.039559 0.055362
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.5s
Starting SCF solution at 0.5s
Final RHF results
------------------
Total SCF energy = -38.818742930219
One-electron energy = -84.638344107556
Two-electron energy = 28.344210435404
Nuclear repulsion energy = 17.475390741932
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.593750 0.000001 -0.000000 2.664924
2 H 0.000000 0.000000 0.411515 0.000000 0.000000 -2.839946
3 H 1.940218 0.000000 -0.683224 -0.050032 0.000000 0.058341
4 H -0.970110 -1.680278 -0.683224 0.025016 0.043328 0.058341
5 H -0.970110 1.680278 -0.683224 0.025016 -0.043328 0.058341
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.5s
Starting SCF solution at 0.5s
Final RHF results
------------------
Total SCF energy = -38.455395019399
One-electron energy = -85.253342562622
Two-electron energy = 28.567994620827
Nuclear repulsion energy = 18.229952922396
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.653125 0.000001 -0.000000 3.744108
2 H 0.000000 0.000000 0.246875 0.000000 0.000000 -3.924632
3 H 1.940218 0.000000 -0.682950 -0.053741 0.000000 0.060175
4 H -0.970110 -1.680278 -0.682950 0.026870 0.046541 0.060175
5 H -0.970110 1.680278 -0.682950 0.026870 -0.046541 0.060175
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.6s
Starting SCF solution at 0.6s
Final RHF results
------------------
Total SCF energy = -38.442374328436
One-electron energy = -85.279636289181
Two-electron energy = 28.589326055885
Nuclear repulsion energy = 18.247935904860
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000124 0.000906 -0.702674 -0.022223 -0.323694 3.718256
2 H -0.005823 -0.080936 0.193579 0.019591 0.312117 -3.907925
3 H 1.940187 0.001517 -0.679671 -0.055759 -0.000197 0.061850
4 H -0.969746 -1.679288 -0.656641 0.032739 0.055870 0.075357
5 H -0.970500 1.681171 -0.682238 0.025652 -0.044097 0.052461
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.6s
Starting SCF solution at 0.6s
Final RHF results
------------------
Total SCF energy = -38.109240455284
One-electron energy = -85.727120483338
Two-electron energy = 29.128087718051
Nuclear repulsion energy = 18.489792310003
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000538 -0.000704 -0.709272 -0.423669 -3.752664 0.187209
2 H -0.088424 -0.894968 -0.658598 0.221183 3.538335 -0.125598
3 H 1.941428 0.004651 -0.674765 -0.026037 -0.005406 -0.005328
4 H -0.964702 -1.674119 -0.503062 0.214520 0.215534 -0.061409
5 H -0.970774 1.681662 -0.682054 0.014004 0.004201 0.005125
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.7s
Starting SCF solution at 0.7s
Final RHF results
------------------
Total SCF energy = -38.473909584428
One-electron energy = -85.158356554045
Two-electron energy = 28.513413821669
Nuclear repulsion energy = 18.171033147949
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002692 -0.004558 -0.766659 -0.139972 -0.560145 -3.724521
2 H -0.036501 -0.142595 -1.655368 0.143045 0.561862 3.885967
3 H 1.940929 0.003491 -0.672039 -0.046237 -0.003211 -0.050866
4 H -0.965753 -1.674237 -0.499503 0.023583 0.039859 -0.068843
5 H -0.970770 1.681363 -0.681898 0.019580 -0.038365 -0.041737
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.7s
Starting SCF solution at 0.7s
Final RHF results
------------------
Total SCF energy = -38.484182985027
One-electron energy = -85.085651447756
Two-electron energy = 28.474896879723
Nuclear repulsion energy = 18.126571583006
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.004262 -0.008129 -0.821829 -0.115792 -0.443845 -3.755347
2 H -0.032089 -0.116706 -1.714822 0.118732 0.447929 3.904001
3 H 1.940473 0.003108 -0.660868 -0.040977 -0.002849 -0.047542
4 H -0.966860 -1.674480 -0.498231 0.020136 0.033907 -0.059839
5 H -0.971108 1.681090 -0.681181 0.017901 -0.035142 -0.041273
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.8s
Starting SCF solution at 0.8s
Final RHF results
------------------
Total SCF energy = -38.493237146280
One-electron energy = -84.998345038200
Two-electron energy = 28.431213710973
Nuclear repulsion energy = 18.073894180947
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.005377 -0.011731 -0.876785 -0.090476 -0.326137 -3.783458
2 H -0.026966 -0.090569 -1.773066 0.093035 0.331785 3.918148
3 H 1.939983 0.002795 -0.649061 -0.035062 -0.002503 -0.043717
4 H -0.967900 -1.674852 -0.497212 0.016706 0.027950 -0.050679
5 H -0.971536 1.680718 -0.680180 0.015797 -0.031095 -0.040294
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.8s
Starting SCF solution at 0.8s
Final RHF results
------------------
Total SCF energy = -38.501025597018
One-electron energy = -84.897018934229
Two-electron energy = 28.382662054356
Nuclear repulsion energy = 18.013331282855
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.005983 -0.015132 -0.933697 -0.070095 -0.207750 -3.808687
2 H -0.022520 -0.064143 -1.832210 0.072295 0.214268 3.928180
3 H 1.939934 0.002685 -0.641866 -0.028657 -0.002172 -0.039317
4 H -0.968260 -1.675027 -0.496830 0.013205 0.021978 -0.041405
5 H -0.971542 1.680543 -0.679804 0.013252 -0.026324 -0.038771
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.8s
Starting SCF solution at 0.8s
Final RHF results
------------------
Total SCF energy = -39.080508206945
One-electron energy = -83.758867337529
Two-electron energy = 27.969496487174
Nuclear repulsion energy = 16.708862643410
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006730 -0.015898 -0.982530 -0.040111 -0.099229 -2.071967
2 H -0.027861 -0.068172 -2.074060 0.042157 0.104290 2.177646
3 H 1.940621 0.001655 -0.632830 -0.022683 -0.001676 -0.034801
4 H -0.968466 -1.675213 -0.496206 0.010311 0.017342 -0.036350
5 H -0.969859 1.681497 -0.656935 0.010326 -0.020728 -0.034527
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.9s
Starting SCF solution at 0.9s
Final RHF results
------------------
Total SCF energy = -39.404346624537
One-electron energy = -82.734565499423
Two-electron energy = 27.578582881843
Nuclear repulsion energy = 15.751635993042
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007318 -0.017630 -1.035960 -0.020949 -0.050190 -1.116397
2 H -0.031421 -0.075375 -2.320407 0.022604 0.054153 1.204554
3 H 1.940944 0.001057 -0.625456 -0.016920 -0.001309 -0.029079
4 H -0.968672 -1.675423 -0.495488 0.007631 0.012837 -0.030176
5 H -0.969072 1.681743 -0.646408 0.007634 -0.015491 -0.028902
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.9s
Starting SCF solution at 0.9s
Final RHF results
------------------
Total SCF energy = -39.582558924746
One-electron energy = -81.791602048931
Two-electron energy = 27.203002518351
Nuclear repulsion energy = 15.006040605834
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007929 -0.018868 -1.087744 -0.010327 -0.023803 -0.574454
2 H -0.034490 -0.080088 -2.565193 0.011544 0.026607 0.642120
3 H 1.941081 0.000431 -0.616043 -0.011372 -0.000925 -0.022359
4 H -0.968990 -1.675875 -0.494269 0.005079 0.008551 -0.023047
5 H -0.968565 1.681800 -0.633404 0.005076 -0.010430 -0.022260
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.0s
Starting SCF solution at 1.0s
Final RHF results
------------------
Total SCF energy = -39.675247229251
One-electron energy = -80.918765276429
Two-electron energy = 26.844215228295
Nuclear repulsion energy = 14.399302818882
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008668 -0.020489 -1.142272 -0.004686 -0.010472 -0.266557
2 H -0.038038 -0.086110 -2.812667 0.005476 0.012234 0.311414
3 H 1.941205 -0.000297 -0.610154 -0.005905 -0.000582 -0.014853
4 H -0.969289 -1.676207 -0.493142 0.002560 0.004293 -0.015194
5 H -0.968058 1.681758 -0.625079 0.002556 -0.005474 -0.014810
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.0s
Starting SCF solution at 1.0s
Final RHF results
------------------
Total SCF energy = -39.716706306064
One-electron energy = -80.110490241290
Two-electron energy = 26.505013479558
Nuclear repulsion energy = 13.888770455668
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008857 -0.022538 -1.198504 -0.001541 -0.003598 -0.093941
2 H -0.039435 -0.093913 -3.061813 0.001875 0.004378 0.114276
3 H 1.941368 -0.000977 -0.604470 -0.000437 -0.000259 -0.006773
4 H -0.969601 -1.676407 -0.492521 0.000051 0.000021 -0.006792
5 H -0.967534 1.681685 -0.621189 0.000051 -0.000541 -0.006770
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.0s
Starting SCF solution at 1.0s
Final RHF results
------------------
Total SCF energy = -39.726743328254
One-electron energy = -79.361737947424
Two-electron energy = 26.187269412355
Nuclear repulsion energy = 13.447725206815
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009235 -0.023572 -1.252599 0.000000 -0.000000 -0.000000
2 H -0.041370 -0.097515 -3.308931 -0.000083 -0.000190 -0.005287
3 H 1.941456 -0.001650 -0.597373 0.005015 0.000056 0.001685
4 H -0.969933 -1.676754 -0.491643 -0.002470 -0.004251 0.001956
5 H -0.967098 1.681629 -0.612449 -0.002463 0.004384 0.001646
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.1s
Starting SCF solution at 1.1s
Final RHF results
------------------
Total SCF energy = -39.726764692043
One-electron energy = -79.373819848113
Two-electron energy = 26.192411298257
Nuclear repulsion energy = 13.454643857813
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.1s
Starting SCF solution at 1.1s
Final RHF results
------------------
Total SCF energy = -39.724678067794
One-electron energy = -79.798424685597
Two-electron energy = 26.373537423309
Nuclear repulsion energy = 13.700209194494
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.1s
Starting SCF solution at 1.1s
Final RHF results
------------------
Total SCF energy = -39.716960662406
One-electron energy = -80.211875808331
Two-electron energy = 26.550850163071
Nuclear repulsion energy = 13.944064982853
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.2s
Starting SCF solution at 1.2s
Final RHF results
------------------
Total SCF energy = -39.704025024781
One-electron energy = -80.603101848414
Two-electron energy = 26.719859888715
Nuclear repulsion energy = 14.179216934918
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.2s
Starting SCF solution at 1.2s
Final RHF results
------------------
Total SCF energy = -39.687100424805
One-electron energy = -80.956003761042
Two-electron energy = 26.874226998030
Nuclear repulsion energy = 14.394676338206
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.2s
Starting SCF solution at 1.2s
Final RHF results
------------------
Total SCF energy = -39.668399037215
One-electron energy = -81.247605864501
Two-electron energy = 27.005061635859
Nuclear repulsion energy = 14.574145191428
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.2s
Starting SCF solution at 1.2s
Final RHF results
------------------
Total SCF energy = -39.650835645041
One-electron energy = -81.445693748567
Two-electron energy = 27.099898948024
Nuclear repulsion energy = 14.694959155502
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.3s
Starting SCF solution at 1.3s
Final RHF results
------------------
Total SCF energy = -39.636855845868
One-electron energy = -81.505711023330
Two-electron energy = 27.141104984489
Nuclear repulsion energy = 14.727750192972
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.3s
Starting SCF solution at 1.3s
Final RHF results
------------------
Total SCF energy = -39.626188204855
One-electron energy = -81.366553473638
Two-electron energy = 27.103340951406
Nuclear repulsion energy = 14.637024317377
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.3s
Starting SCF solution at 1.3s
Final RHF results
------------------
Total SCF energy = -39.613376592450
One-electron energy = -80.944960436247
Two-electron energy = 26.949632252433
Nuclear repulsion energy = 14.381951591364
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.3s
Starting SCF solution at 1.3s
Final RHF results
------------------
Total SCF energy = -39.587585752095
One-electron energy = -80.129305045576
Two-electron energy = 26.626353404145
Nuclear repulsion energy = 13.915365889336
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.4s
Starting SCF solution at 1.4s
Final RHF results
------------------
Total SCF energy = -39.537014572452
One-electron energy = -78.776877311617
Two-electron energy = 26.061023487220
Nuclear repulsion energy = 13.178839251946
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.4s
Starting SCF solution at 1.4s
Final RHF results
------------------
Total SCF energy = -39.525504026620
One-electron energy = -78.664075304486
Two-electron energy = 26.016452657494
Nuclear repulsion energy = 13.122118620372
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.4s
Starting SCF solution at 1.4s
Final RHF results
------------------
Total SCF energy = -39.067664161917
One-electron energy = -80.455472869946
Two-electron energy = 26.716703769331
Nuclear repulsion energy = 14.671104938698
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.4s
Starting SCF solution at 1.4s
Final RHF results
------------------
Total SCF energy = -39.553042022517
One-electron energy = -79.011913927686
Two-electron energy = 26.152337100811
Nuclear repulsion energy = 13.306534804359
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.5s
Starting SCF solution at 1.5s
Final RHF results
------------------
Total SCF energy = -39.563286593010
One-electron energy = -79.104178836746
Two-electron energy = 26.185579036962
Nuclear repulsion energy = 13.355313206775
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.5s
Starting SCF solution at 1.5s
Final RHF results
------------------
Total SCF energy = -39.572844491191
One-electron energy = -79.189227186391
Two-electron energy = 26.215174246412
Nuclear repulsion energy = 13.401208448788
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.5s
Starting SCF solution at 1.5s
Final RHF results
------------------
Total SCF energy = -39.581571952851
One-electron energy = -79.266222172843
Two-electron energy = 26.240940089709
Nuclear repulsion energy = 13.443710130283
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.5s
Starting SCF solution at 1.5s
Final RHF results
------------------
Total SCF energy = -39.653466427587
One-electron energy = -80.871975694630
Two-electron energy = 26.888951315813
Nuclear repulsion energy = 14.329557951231
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.6s
Starting SCF solution at 1.6s
Final RHF results
------------------
Total SCF energy = -39.664096386907
One-electron energy = -81.296262664923
Two-electron energy = 27.034950289250
Nuclear repulsion energy = 14.597215988766
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.6s
Starting SCF solution at 1.6s
Final RHF results
------------------
Total SCF energy = -39.677224781336
One-electron energy = -81.116482327812
Two-electron energy = 26.941092651492
Nuclear repulsion energy = 14.498164894985
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.6s
Starting SCF solution at 1.6s
Final RHF results
------------------
Total SCF energy = -39.700857191784
One-electron energy = -80.636892102491
Two-electron energy = 26.731277830313
Nuclear repulsion energy = 14.204757080394
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.6s
Starting SCF solution at 1.6s
Final RHF results
------------------
Total SCF energy = -39.720420467919
One-electron energy = -80.025821735541
Two-electron energy = 26.470026076283
Nuclear repulsion energy = 13.835375191339
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.7s
Starting SCF solution at 1.7s
Final RHF results
------------------
Total SCF energy = -39.726764692098
One-electron energy = -79.373818962028
Two-electron energy = 26.192410393161
Nuclear repulsion energy = 13.454643876768
Time for solution = 0.0s
@ 1 1.206913 -39.7267433 -38.4423743 -39.7267433 -38.1092405
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.7s
Starting SCF solution at 1.7s
Final RHF results
------------------
Total SCF energy = -39.726816343467
One-electron energy = -79.410112952773
Two-electron energy = 26.207854017974
Nuclear repulsion energy = 13.475442591332
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.053679 0.000000 0.000000 0.003330
3 H 1.936227 -0.000000 -0.684560 0.003140 0.000000 -0.001110
4 H -0.968114 -1.676822 -0.684560 -0.001570 -0.002719 -0.001110
5 H -0.968114 1.676822 -0.684560 -0.001570 0.002719 -0.001110
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.8s
Starting SCF solution at 1.8s
Final RHF results
------------------
Total SCF energy = -39.542897239503
One-electron energy = -78.071179343420
Two-electron energy = 25.702075145872
Nuclear repulsion energy = 12.826206958045
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -1.080884 -0.000000 0.000000 -0.229680
2 H -0.000000 -0.000000 1.828711 0.000000 -0.000000 0.109091
3 H 1.968535 -0.000000 -0.655707 -0.026864 0.000000 0.040196
4 H -0.984268 -1.704801 -0.655707 0.013432 0.023265 0.040196
5 H -0.984268 1.704801 -0.655707 0.013432 -0.023265 0.040196
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.8s
Starting SCF solution at 1.8s
Final RHF results
------------------
Total SCF energy = -39.250053768093
One-electron energy = -73.292634251085
Two-electron energy = 23.734893864046
Nuclear repulsion energy = 10.307686618946
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -2.135714 0.000000 0.000000 -0.286292
2 H -0.000000 -0.000000 2.405351 -0.000000 -0.000000 0.084498
3 H 1.977565 -0.000000 -0.655754 0.040697 0.000000 0.067264
4 H -0.988783 -1.712621 -0.655754 -0.020349 -0.035245 0.067264
5 H -0.988783 1.712621 -0.655754 -0.020349 0.035245 0.067264
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.8s
Starting SCF solution at 1.8s
Final RHF results
------------------
Total SCF energy = -38.872954797136
One-electron energy = -69.365652996282
Two-electron energy = 22.210864203189
Nuclear repulsion energy = 8.281833995956
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -3.092553 0.000000 0.000000 -0.344604
2 H -0.000000 -0.000000 3.094781 -0.000000 -0.000000 0.076868
3 H 1.981663 -0.000000 -0.655688 0.017705 0.000000 0.089245
4 H -0.990832 -1.716171 -0.655688 -0.008852 -0.015333 0.089245
5 H -0.990832 1.716171 -0.655688 -0.008852 0.015333 0.089245
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.9s
Starting SCF solution at 1.9s
Final RHF results
------------------
Total SCF energy = -38.795531894357
One-electron energy = -67.603055254608
Two-electron energy = 21.250776639011
Nuclear repulsion energy = 7.556746721240
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.005915 0.141979 -3.590116 -0.032724 -0.051979 -0.216121
2 H 0.008499 -0.170191 3.401141 0.022549 0.032967 0.052548
3 H 1.981644 0.000162 -0.655785 0.045499 0.001897 0.118042
4 H -0.990071 -1.555444 -0.368116 -0.016091 -0.025432 -0.076274
5 H -1.005398 1.581904 -0.825653 -0.019232 0.042548 0.121806
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.9s
Starting SCF solution at 1.9s
Final RHF results
------------------
Total SCF energy = -38.968316667765
One-electron energy = -68.450975304293
Two-electron energy = 21.496994195966
Nuclear repulsion energy = 7.985664440562
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.036479 0.165120 -3.554477 -0.039762 -0.038906 -0.206692
2 H 0.034658 -0.184505 3.349318 0.041619 0.032550 0.103709
3 H 1.978298 -0.000367 -0.655483 0.038948 0.005884 0.124427
4 H -0.969338 -0.947472 0.298518 -0.033201 -0.029526 -0.132751
5 H -1.042119 1.116449 -1.263168 -0.007604 0.029998 0.111308
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.0s
Starting SCF solution at 2.0s
Final RHF results
------------------
Total SCF energy = -39.141267063906
One-electron energy = -69.315939597736
Two-electron energy = 21.762185938247
Nuclear repulsion energy = 8.412486595584
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.067392 0.190088 -3.518927 -0.077274 0.002040 -0.147094
2 H 0.060110 -0.197008 3.297404 0.069489 0.010128 0.142627
3 H 1.974889 -0.000728 -0.655010 0.042708 -0.000631 0.128322
4 H -0.952624 -0.336942 0.964908 -0.062890 -0.006926 -0.166465
5 H -1.075673 0.653385 -1.700973 0.027967 -0.004610 0.042610
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.0s
Starting SCF solution at 2.0s
Final RHF results
------------------
Total SCF energy = -39.199680402006
One-electron energy = -69.819415254239
Two-electron energy = 21.911500186843
Nuclear repulsion energy = 8.708234665390
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.088676 0.212390 -3.490566 -0.157467 0.007792 -0.052268
2 H 0.070445 -0.201571 3.278705 0.079481 -0.035234 0.138509
3 H 1.972922 -0.000733 -0.654767 0.048133 -0.008502 0.130494
4 H -0.940673 0.267426 1.351790 -0.073636 0.035337 -0.155348
5 H -1.094047 0.161586 -1.964683 0.103489 0.000608 -0.061387
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.1s
Starting SCF solution at 2.1s
Final RHF results
------------------
Total SCF energy = -39.063697387120
One-electron energy = -69.148339963792
Two-electron energy = 21.746904084190
Nuclear repulsion energy = 8.337738492482
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.084213 0.218371 -3.492797 -0.062255 0.029310 -0.166672
2 H 0.025020 -0.212426 3.372447 0.050262 -0.050865 0.119519
3 H 1.980704 -0.002374 -0.657368 0.039229 -0.016812 0.126193
4 H -0.934300 0.811250 0.728858 -0.043220 0.048186 -0.146790
5 H -1.063948 -0.454170 -1.609424 0.015984 -0.009819 0.067750
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.1s
Starting SCF solution at 2.1s
Final RHF results
------------------
Total SCF energy = -38.900676590674
One-electron energy = -68.323731765109
Two-electron energy = 21.494197999953
Nuclear repulsion energy = 7.928857174483
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.080062 0.224275 -3.494986 -0.034760 0.070625 -0.210243
2 H -0.018767 -0.222307 3.466445 0.025688 -0.042303 0.071223
3 H 1.989369 -0.003870 -0.660306 0.038772 -0.021445 0.123030
4 H -0.921244 1.351037 0.103086 -0.017516 0.040034 -0.097534
5 H -1.040085 -1.068512 -1.250238 -0.012184 -0.046912 0.113525
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.1s
Starting SCF solution at 2.1s
ga_iter_lsolve: convergence stagnant ... aborting solve
Final RHF results
------------------
Total SCF energy = -38.782070224117
One-electron energy = -67.917020360916
Two-electron energy = 21.450186717709
Nuclear repulsion energy = 7.684763419090
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.080201 0.225129 -3.494627 -0.020295 0.074543 -0.230088
2 H -0.055359 -0.230387 3.571042 0.013906 -0.025351 0.028467
3 H 1.993891 -0.015901 -0.727714 0.045349 -0.020667 0.115516
4 H -0.893128 1.796061 -0.591141 -0.016370 0.022117 -0.030683
5 H -1.020630 -1.593866 -0.940291 -0.022589 -0.050643 0.116789
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.2s
Starting SCF solution at 2.2s
ga_iter_lsolve: convergence stagnant ... aborting solve
Final RHF results
------------------
Total SCF energy = -38.908970691665
One-electron energy = -69.976889616103
Two-electron energy = 22.405074696286
Nuclear repulsion energy = 8.662844228152
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.088338 0.190145 -3.135225 -0.001476 0.028737 -0.276881
2 H -0.059929 -0.219339 3.030404 -0.014394 -0.027954 0.046275
3 H 1.993911 -0.015709 -0.727885 0.017079 0.024324 0.069348
4 H -0.905641 1.488145 -0.677129 0.026157 0.015752 0.040899
5 H -0.989755 -1.365095 -0.877408 -0.027365 -0.040859 0.120359
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.3s
Starting SCF solution at 2.3s
Final RHF results
------------------
Total SCF energy = -39.059630065006
One-electron energy = -72.707943631262
Two-electron energy = 23.655780232883
Nuclear repulsion energy = 9.992533333373
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.086686 0.128342 -2.778480 0.012292 0.014568 -0.313051
2 H -0.058700 -0.138733 2.348884 -0.024414 -0.004845 0.084336
3 H 1.993752 -0.015537 -0.728062 0.008323 -0.000844 0.050496
4 H -0.909708 1.176195 -0.700548 0.001668 -0.054366 0.085415
5 H -0.984892 -1.068486 -0.839910 0.002131 0.045488 0.092805
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.3s
Starting SCF solution at 2.3s
Final RHF results
------------------
Total SCF energy = -39.137185955442
One-electron energy = -75.896980949504
Two-electron energy = 24.958547434149
Nuclear repulsion energy = 11.801247559914
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.083543 0.115472 -2.416712 -0.074364 0.005813 -0.155719
2 H -0.055251 -0.137441 1.665440 -0.028975 -0.005700 0.076795
3 H 1.993564 -0.015587 -0.728030 0.029233 -0.000196 0.049603
4 H -0.914121 0.862240 -0.690575 0.030116 -0.202577 0.000264
5 H -0.979848 -0.770455 -0.828798 0.043991 0.202660 0.029057
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.4s
Starting SCF solution at 2.4s
Final RHF results
------------------
Total SCF energy = -38.911798985658
One-electron energy = -79.930752583518
Two-electron energy = 26.580910766554
Nuclear repulsion energy = 14.438042831306
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.080643 0.107407 -2.054699 -0.350782 -0.024223 0.252096
2 H -0.051658 -0.141302 0.981730 -0.061735 0.003569 -0.023120
3 H 1.993564 -0.015581 -0.728029 0.040648 0.000906 0.038153
4 H -0.917880 0.549424 -0.678305 0.142107 -0.702353 -0.214128
5 H -0.975027 -0.470988 -0.819774 0.229763 0.722102 -0.053002
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.4s
Starting SCF solution at 2.4s
Final RHF results
------------------
Total SCF energy = -38.217242067962
One-electron energy = -84.744748877080
Two-electron energy = 28.480622910827
Nuclear repulsion energy = 18.046883898292
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.077512 0.100092 -1.691935 -0.993519 -0.192554 0.803707
2 H -0.047615 -0.144363 0.298820 -0.257946 0.032424 -0.414309
3 H 1.993665 -0.015572 -0.728025 0.013492 0.007203 0.059611
4 H -0.921415 0.237748 -0.664894 0.447832 -1.673026 -0.797482
5 H -0.999784 -0.417863 -0.897342 0.790141 1.825953 0.348473
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.4s
Starting SCF solution at 2.4s
Final RHF results
------------------
Total SCF energy = -36.756811647893
One-electron energy = -90.686099724127
Two-electron energy = 30.556077991322
Nuclear repulsion energy = 23.373210084912
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.074843 0.091277 -1.330673 -2.571700 -0.361443 3.511902
2 H -0.044474 -0.149024 -0.385690 -0.603886 0.898124 -3.129994
3 H 1.993565 -0.015568 -0.728026 -0.025287 -0.022662 0.073712
4 H -0.925398 -0.076209 -0.653766 1.469450 1.469266 -1.297320
5 H -1.035047 0.483590 -1.059478 1.731422 -1.983285 0.841699
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.5s
Starting SCF solution at 2.5s
Final RHF results
------------------
Total SCF energy = -36.563256924677
One-electron energy = -91.882980099640
Two-electron energy = 30.862162418824
Nuclear repulsion energy = 24.457560756139
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.090684 0.151417 -1.063038 -4.700640 -2.795941 -0.295615
2 H -0.310328 -0.629374 -1.261921 1.041678 3.788049 1.436919
3 H 1.993328 -0.016026 -0.728072 -0.000929 -0.038434 -0.012191
4 H -0.948892 -0.194372 -0.699778 1.828472 1.121202 -1.423034
5 H -0.921911 0.582064 -0.994465 1.831419 -2.074875 0.293920
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.5s
Starting SCF solution at 2.5s
Final RHF results
------------------
Total SCF energy = -38.278999774465
One-electron energy = -89.428314580852
Two-electron energy = 30.241714583796
Nuclear repulsion energy = 20.907600222591
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.067531 0.107037 -0.666354 -1.946695 -0.705924 -1.384023
2 H -0.025738 -0.476153 -1.681564 -0.041969 0.843234 1.558194
3 H 1.993030 -0.016939 -0.728248 -0.038119 -0.039672 -0.071129
4 H -0.937009 -0.637347 -0.454376 0.925442 0.932031 -0.536412
5 H -0.952558 0.668840 -1.053755 1.101341 -1.029669 0.433370
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.6s
Starting SCF solution at 2.6s
Final RHF results
------------------
Total SCF energy = -39.276377519882
One-electron energy = -83.308344156004
Two-electron energy = 27.930292432807
Nuclear repulsion energy = 16.101674203314
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.063167 0.193589 -0.296050 -0.622903 0.011985 -0.071211
2 H -0.025907 -0.632915 -2.339686 -0.031218 0.003721 0.022186
3 H 1.992933 -0.017587 -0.728323 -0.034693 -0.025783 -0.058777
4 H -0.938055 -0.950112 -0.358766 0.323442 0.474806 -0.134976
5 H -0.951046 0.967196 -1.076075 0.365371 -0.464728 0.242778
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.6s
Starting SCF solution at 2.6s
Final RHF results
------------------
Total SCF energy = -39.412895000084
One-electron energy = -78.486490641654
Two-electron energy = 25.899114793443
Nuclear repulsion energy = 13.174480848127
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.063013 0.271171 0.070535 -0.123338 0.044404 0.100296
2 H -0.031788 -0.778919 -3.000465 -0.008649 -0.028652 -0.083131
3 H 1.992965 -0.017941 -0.728280 -0.001035 -0.013514 -0.034171
4 H -0.940303 -1.254908 -0.269387 0.064223 0.142784 -0.042465
5 H -0.947409 1.267366 -1.108405 0.068799 -0.145022 0.059471
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.6s
Starting SCF solution at 2.6s
Final RHF results
------------------
Total SCF energy = -39.328797507800
One-electron energy = -74.765047979944
Two-electron energy = 24.327168461516
Nuclear repulsion energy = 11.109082010627
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.064584 0.343613 0.433818 -0.000339 0.066647 0.212888
2 H -0.039767 -0.925448 -3.662977 -0.002642 -0.024447 -0.079053
3 H 1.992864 -0.018438 -0.728193 0.026373 -0.014769 -0.046729
4 H -0.942429 -1.559838 -0.183413 -0.011667 -0.023288 -0.040757
5 H -0.943973 1.564346 -1.147977 -0.011725 -0.004142 -0.046349
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.7s
Starting SCF solution at 2.7s
Final RHF results
------------------
Total SCF energy = -39.508701746005
One-electron energy = -77.672018223602
Two-electron energy = 25.513688678492
Nuclear repulsion energy = 12.649627799104
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.048801 0.121712 -0.263463 0.004440 0.062210 0.203898
2 H -0.017370 -0.806298 -3.305260 -0.002403 -0.033694 -0.110441
3 H 1.992551 -0.018802 -0.728319 -0.033244 -0.009327 -0.030498
4 H -0.935883 -1.620917 -0.175841 0.015584 0.017384 -0.039710
5 H -0.938052 1.615288 -1.163108 0.015622 -0.036573 -0.023249
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.7s
Starting SCF solution at 2.7s
Final RHF results
------------------
Total SCF energy = -39.726816343621
One-electron energy = -79.410112812357
Two-electron energy = 26.207853801348
Nuclear repulsion energy = 13.475442667388
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.024625 -0.211119 -1.339695 0.000000 -0.000000 -0.000000
2 H -0.017512 -0.805693 -3.304969 -0.000068 -0.000964 -0.003187
3 H 1.974490 -0.023548 -0.722897 0.003162 0.000304 0.001000
4 H -0.928440 -1.612599 -0.179902 -0.001545 -0.002273 0.001881
5 H -0.930038 1.597365 -1.151011 -0.001548 0.002933 0.000306
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.8s
Starting SCF solution at 2.8s
Final RHF results
------------------
Total SCF energy = -39.726824801554
One-electron energy = -79.417739742243
Two-electron energy = 26.211100721976
Nuclear repulsion energy = 13.479814218713
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.8s
Starting SCF solution at 2.8s
Final RHF results
------------------
Total SCF energy = -39.557393395563
One-electron energy = -78.221182957695
Two-electron energy = 25.764466685898
Nuclear repulsion energy = 12.899322876234
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.8s
Starting SCF solution at 2.8s
Final RHF results
------------------
Total SCF energy = -39.271118243869
One-electron energy = -73.616127290875
Two-electron energy = 23.864673340172
Nuclear repulsion energy = 10.480335706834
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.9s
Starting SCF solution at 2.9s
Final RHF results
------------------
Total SCF energy = -38.903114283135
One-electron energy = -69.654383043011
Two-electron energy = 22.325624518804
Nuclear repulsion energy = 8.425644241072
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.9s
Starting SCF solution at 2.9s
Final RHF results
------------------
Total SCF energy = -38.814680745096
One-electron energy = -67.785977053387
Two-electron energy = 21.327918964698
Nuclear repulsion energy = 7.643377343594
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.9s
Starting SCF solution at 2.9s
Final RHF results
------------------
Total SCF energy = -38.990306259468
One-electron energy = -68.643479189189
Two-electron energy = 21.574216074112
Nuclear repulsion energy = 8.078956855609
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.9s
Starting SCF solution at 2.9s
Final RHF results
------------------
Total SCF energy = -39.162443734026
One-electron energy = -69.456466061009
Two-electron energy = 21.813587910083
Nuclear repulsion energy = 8.480434416901
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.0s
Starting SCF solution at 3.0s
Final RHF results
------------------
Total SCF energy = -39.223108400952
One-electron energy = -69.825020153065
Two-electron energy = 21.906897461903
Nuclear repulsion energy = 8.695014290211
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.0s
Starting SCF solution at 3.0s
Final RHF results
------------------
Total SCF energy = -39.083834419595
One-electron energy = -69.311221330158
Two-electron energy = 21.809648385705
Nuclear repulsion energy = 8.417738524858
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.0s
Starting SCF solution at 3.0s
Final RHF results
------------------
Total SCF energy = -38.921109354037
One-electron energy = -68.524073058942
Two-electron energy = 21.577049244941
Nuclear repulsion energy = 8.025914459965
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.1s
Starting SCF solution at 3.1s
ga_iter_lsolve: convergence stagnant ... aborting solve
Final RHF results
------------------
Total SCF energy = -38.801246922883
One-electron energy = -68.127613834501
Two-electron energy = 21.545384487958
Nuclear repulsion energy = 7.780982423660
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.1s
Starting SCF solution at 3.1s
Final RHF results
------------------
Total SCF energy = -38.930374306119
One-electron energy = -70.272737378822
Two-electron energy = 22.546943045109
Nuclear repulsion energy = 8.795420027595
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.1s
Starting SCF solution at 3.1s
Final RHF results
------------------
Total SCF energy = -39.085569992169
One-electron energy = -73.022997907591
Two-electron energy = 23.774949716178
Nuclear repulsion energy = 10.162478199244
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.2s
Starting SCF solution at 3.2s
Final RHF results
------------------
Total SCF energy = -39.161796702093
One-electron energy = -75.967847767101
Two-electron energy = 24.981780271386
Nuclear repulsion energy = 11.824270793622
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.2s
Starting SCF solution at 3.2s
Final RHF results
------------------
Total SCF energy = -39.108313659079
One-electron energy = -78.890705780923
Two-electron energy = 26.185556333278
Nuclear repulsion energy = 13.596835788565
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.2s
Starting SCF solution at 3.2s
Final RHF results
------------------
Total SCF energy = -39.132543363937
One-electron energy = -80.960221079386
Two-electron energy = 27.048448989986
Nuclear repulsion energy = 14.779228725463
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.3s
Starting SCF solution at 3.3s
Final RHF results
------------------
Total SCF energy = -39.173688690325
One-electron energy = -78.953010389210
Two-electron energy = 26.239821378749
Nuclear repulsion energy = 13.539500320136
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.3s
Starting SCF solution at 3.3s
Final RHF results
------------------
Total SCF energy = -38.836857718904
One-electron energy = -79.864175164519
Two-electron energy = 26.543840356327
Nuclear repulsion energy = 14.483477089288
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.3s
Starting SCF solution at 3.3s
Final RHF results
------------------
Total SCF energy = -39.298428941770
One-electron energy = -82.890318039436
Two-electron energy = 27.845855751887
Nuclear repulsion energy = 15.746033345779
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.3s
Starting SCF solution at 3.3s
Final RHF results
------------------
Total SCF energy = -39.432184543449
One-electron energy = -82.085802068983
Two-electron energy = 27.453975962998
Nuclear repulsion energy = 15.199641562536
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.4s
Starting SCF solution at 3.4s
Final RHF results
------------------
Total SCF energy = -39.430077332567
One-electron energy = -78.410659543686
Two-electron energy = 25.867595880442
Nuclear repulsion energy = 13.112986330677
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.4s
Starting SCF solution at 3.4s
Final RHF results
------------------
Total SCF energy = -39.341345899663
One-electron energy = -75.008686913903
Two-electron energy = 24.423731840018
Nuclear repulsion energy = 11.243609174223
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.4s
Starting SCF solution at 3.4s
Final RHF results
------------------
Total SCF energy = -39.521944187354
One-electron energy = -77.792937878163
Two-electron energy = 25.564134690705
Nuclear repulsion energy = 12.706859000104
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.4s
Starting SCF solution at 3.4s
Final RHF results
------------------
Total SCF energy = -39.726824801974
One-electron energy = -79.417736284716
Two-electron energy = 26.211097203930
Nuclear repulsion energy = 13.479814278812
Time for solution = 0.0s
@ 2 1.489878 -39.7268163 -39.0596301 -39.7268163 -36.5632569
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.5s
Starting SCF solution at 3.5s
Final RHF results
------------------
Total SCF energy = -39.726845204570
One-electron energy = -79.440625952469
Two-electron energy = 26.220834611840
Nuclear repulsion energy = 13.492946136060
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H -0.000000 -0.000000 2.051015 0.000000 0.000000 0.002085
3 H 1.933715 -0.000000 -0.683672 0.001966 0.000000 -0.000695
4 H -0.966858 -1.674647 -0.683672 -0.000983 -0.001702 -0.000695
5 H -0.966858 1.674647 -0.683671 -0.000983 0.001703 -0.000695
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.5s
Starting SCF solution at 3.5s
Final RHF results
------------------
Total SCF energy = -39.415993017770
One-electron energy = -76.036407294864
Two-electron energy = 24.838758927524
Nuclear repulsion energy = 11.781655349570
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -1.545378 -0.000000 0.000000 -0.194670
2 H -0.000000 0.000000 2.153635 0.000000 -0.000000 0.094097
3 H 1.960297 -0.000000 -0.683777 0.007082 0.000000 0.033524
4 H -0.980149 -1.697668 -0.683777 -0.003541 -0.006133 0.033524
5 H -0.980149 1.697668 -0.683777 -0.003541 0.006133 0.033524
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.6s
Starting SCF solution at 3.6s
Final RHF results
------------------
Total SCF energy = -38.966447229175
One-electron energy = -70.311927320823
Two-electron energy = 22.589907450611
Nuclear repulsion energy = 8.755572641037
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.009537 0.070224 -2.849669 -0.004701 -0.009708 -0.348282
2 H -0.017018 -0.085819 3.111879 0.002463 0.010539 0.071449
3 H 1.962399 0.000316 -0.683412 0.027845 -0.011836 0.100643
4 H -0.991467 -1.673014 -0.669151 -0.002918 -0.014167 0.061592
5 H -0.980755 1.696458 -0.684180 -0.022688 0.025172 0.114598
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.6s
Starting SCF solution at 3.6s
Final RHF results
------------------
Total SCF energy = -38.975681285667
One-electron energy = -68.859651482023
Two-electron energy = 21.702681445947
Nuclear repulsion energy = 8.181288750410
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.078718 0.274614 -3.331624 -0.044560 -0.041184 -0.218174
2 H -0.000415 -0.242365 3.366564 0.035588 0.034911 0.095310
3 H 1.962161 0.000327 -0.683548 0.042640 0.002398 0.130447
4 H -0.962986 -1.146535 0.144839 -0.025461 -0.024818 -0.124999
5 H -0.977635 1.346216 -1.083753 -0.008206 0.028693 0.117415
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.7s
Starting SCF solution at 3.7s
Final RHF results
------------------
Total SCF energy = -39.235092519316
One-electron energy = -69.912421480779
Two-electron energy = 21.973859841671
Nuclear repulsion energy = 8.703469119792
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.112524 0.301358 -3.300797 -0.099343 0.015658 -0.128899
2 H 0.044734 -0.263737 3.275984 0.073156 -0.000055 0.145105
3 H 1.938582 -0.004138 -0.680036 0.048655 -0.007088 0.133368
4 H -0.884767 -0.249987 1.247297 -0.066795 0.003136 -0.166569
5 H -1.104081 0.696115 -1.624889 0.044327 -0.011651 0.016995
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.7s
Starting SCF solution at 3.7s
Final RHF results
------------------
Total SCF energy = -39.175328286204
One-electron energy = -69.853993410810
Two-electron energy = 21.996678472594
Nuclear repulsion energy = 8.681986652011
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.112541 0.301375 -3.300599 -0.091878 0.020397 -0.137121
2 H 0.033092 -0.277207 3.318250 0.060099 -0.059786 0.134863
3 H 1.939236 -0.007801 -0.714465 0.046007 -0.019751 0.131632
4 H -0.861223 0.651190 1.078854 -0.053554 0.057792 -0.159976
5 H -1.126238 -0.246493 -1.638109 0.039325 0.001348 0.030602
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.7s
Starting SCF solution at 3.7s
Final RHF results
------------------
Total SCF energy = -38.942445843316
One-electron energy = -69.026258035365
Two-electron energy = 21.822135529549
Nuclear repulsion energy = 8.261676662500
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.112404 0.301687 -3.300406 -0.036617 0.081677 -0.217208
2 H -0.040927 -0.292784 3.453893 0.020562 -0.043886 0.065508
3 H 1.962613 -0.025561 -0.768023 0.041080 -0.027397 0.127448
4 H -0.828124 1.508097 0.039101 -0.012395 0.034825 -0.088227
5 H -1.067967 -1.066389 -1.277597 -0.012630 -0.045219 0.112479
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.8s
Starting SCF solution at 3.8s
Final RHF results
------------------
Total SCF energy = -38.965840021864
One-electron energy = -70.679511369529
Two-electron energy = 22.745384541876
Nuclear repulsion energy = 8.968286805788
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.077730 0.384062 -2.940437 -0.003804 0.056367 -0.297702
2 H -0.058203 -0.437318 3.112594 -0.006962 -0.028631 0.052921
3 H 1.962685 -0.025447 -0.768018 0.019321 0.011708 0.088858
4 H -0.884903 1.600193 -0.527245 0.019995 0.000853 0.040628
5 H -1.024484 -1.277270 -1.050032 -0.028550 -0.040297 0.115294
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.8s
Starting SCF solution at 3.8s
Final RHF results
------------------
Total SCF energy = -39.195118160526
One-electron energy = -74.866133474686
Two-electron energy = 24.499978582702
Nuclear repulsion energy = 11.171036731458
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.089768 0.223778 -2.417520 -0.015135 0.027961 -0.248596
2 H -0.056525 -0.325066 1.978911 -0.015456 -0.010972 0.084659
3 H 1.962637 -0.025251 -0.768106 0.023743 -0.005388 0.057757
4 H -0.935428 1.134201 -0.660443 0.000613 -0.106796 0.040335
5 H -1.019781 -1.019594 -0.959674 0.006234 0.095195 0.065844
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.9s
Starting SCF solution at 3.9s
Final RHF results
------------------
Total SCF energy = -39.277480884490
One-electron energy = -75.513171930082
Two-electron energy = 24.746973338583
Nuclear repulsion energy = 11.488717707009
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.452307 0.133058 -2.279458 0.146509 0.018653 -0.187237
2 H 0.026797 -0.131754 0.928262 0.018026 -0.027149 0.051272
3 H 1.962755 -0.025242 -0.768269 -0.035587 0.014742 0.013047
4 H -1.071206 1.216882 -0.436695 -0.057579 -0.058747 0.034244
5 H -1.257229 -1.199641 -0.825003 -0.071368 0.052502 0.088673
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.9s
Starting SCF solution at 3.9s
Final RHF results
------------------
Total SCF energy = -39.148947302980
One-electron energy = -73.110207255410
Two-electron energy = 23.596462104962
Nuclear repulsion energy = 10.364797847468
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.847164 0.068970 -2.375949 0.201914 0.032962 -0.025938
2 H 0.195606 -0.034355 0.765126 0.099486 -0.092996 0.027415
3 H 1.961461 -0.025232 -0.767754 -0.098053 0.037166 -0.055275
4 H -1.311401 1.541566 -0.017267 -0.094059 0.046869 -0.017881
5 H -1.694735 -1.773872 -0.948464 -0.109289 -0.024002 0.071679
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.0s
Starting SCF solution at 4.0s
Final RHF results
------------------
Total SCF energy = -39.153616241655
One-electron energy = -71.521625358761
Two-electron energy = 22.892563559329
Nuclear repulsion energy = 9.475445557777
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.116001 -0.230435 -2.771075 0.098778 0.025387 -0.014166
2 H 0.274121 0.090346 1.140868 0.110271 -0.096195 0.002109
3 H 1.961223 -0.025444 -0.767973 -0.000373 0.024793 0.009741
4 H -1.501330 1.010462 0.215173 -0.102152 0.061307 -0.084444
5 H -1.903012 -0.973090 -1.268779 -0.106524 -0.015292 0.086759
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.0s
Starting SCF solution at 4.0s
Final RHF results
------------------
Total SCF energy = -39.140984014006
One-electron energy = -69.347801260209
Two-electron energy = 21.794092786959
Nuclear repulsion energy = 8.412724459244
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.382246 -0.524341 -3.160610 0.060664 -0.020115 -0.092152
2 H 0.355026 0.207601 1.518274 0.077485 -0.019141 0.033357
3 H 1.960979 -0.025689 -0.768063 0.024913 0.015043 0.057430
4 H -1.691334 0.474616 0.469190 -0.086039 0.030262 -0.010228
5 H -2.110202 -0.177659 -1.603592 -0.077022 -0.006049 0.011593
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.1s
Starting SCF solution at 4.1s
Final RHF results
------------------
Total SCF energy = -38.991997144585
One-electron energy = -66.972191592364
Two-electron energy = 20.720869848123
Nuclear repulsion energy = 7.259324599656
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.648489 -0.817134 -3.548573 0.049454 -0.053887 -0.129240
2 H 0.435932 0.323724 1.895089 0.073188 0.021344 0.062088
3 H 1.960734 -0.025992 -0.768194 0.012164 0.029596 0.077014
4 H -1.881342 -0.061389 0.728979 -0.082620 -0.036238 0.016756
5 H -2.317389 0.616301 -1.945902 -0.052186 0.039185 -0.026618
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.1s
Starting SCF solution at 4.1s
Final RHF results
------------------
Total SCF energy = -38.782972686203
One-electron energy = -64.873676228028
Two-electron energy = 19.834261436670
Nuclear repulsion energy = 6.256442105155
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.914740 -1.111320 -3.934928 0.037523 -0.059858 -0.120663
2 H 0.516829 0.441414 2.271287 0.071530 0.042763 0.071254
3 H 1.960490 -0.026194 -0.768324 -0.000261 0.036209 0.071521
4 H -2.071358 -0.596135 0.992313 -0.081171 -0.060376 -0.008872
5 H -2.524565 1.408545 -2.293256 -0.027621 0.041262 -0.013239
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.2s
Starting SCF solution at 4.2s
Final RHF results
------------------
Total SCF energy = -38.854498871462
One-electron energy = -64.806251188390
Two-electron energy = 19.716784154804
Nuclear repulsion energy = 6.234968162124
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.235311 -1.162472 -3.988964 0.047905 -0.067330 -0.146569
2 H 0.254853 0.244385 2.636227 0.101669 -0.016593 0.096269
3 H 1.978174 -0.085408 -0.957960 -0.018690 0.050226 0.128430
4 H -1.639448 0.570878 0.898194 -0.095464 0.009059 -0.066691
5 H -2.564565 1.402269 -2.273978 -0.035420 0.024638 -0.011439
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.2s
Starting SCF solution at 4.2s
Final RHF results
------------------
Total SCF energy = -38.793306188854
One-electron energy = -64.340101023315
Two-electron energy = 19.500686576991
Nuclear repulsion energy = 6.046108257470
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.541381 -1.202623 -4.054600 0.051448 -0.061098 -0.140943
2 H -0.032558 0.032341 2.964532 0.037550 -0.066805 0.079222
3 H 1.991738 -0.155982 -1.193922 -0.028308 0.049256 0.127268
4 H -1.182740 1.899818 0.752352 -0.019295 0.076673 -0.032877
5 H -2.577253 1.397773 -2.266037 -0.041395 0.001973 -0.032670
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.2s
Starting SCF solution at 4.2s
Final RHF results
------------------
Total SCF energy = -38.734696513776
One-electron energy = -64.358234746296
Two-electron energy = 19.543335160171
Nuclear repulsion energy = 6.080203072349
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.542910 -1.203920 -4.054325 0.050062 -0.052997 -0.129374
2 H -0.216754 -0.103931 2.998197 0.003478 -0.047477 0.040344
3 H 1.924905 -0.282045 -1.462716 -0.030933 0.043536 0.116195
4 H -0.720236 2.951096 0.528054 0.026037 0.077699 0.009585
5 H -2.593121 1.392269 -2.217549 -0.048645 -0.020761 -0.036749
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.3s
Starting SCF solution at 4.3s
Final RHF results
------------------
Total SCF energy = -38.849152313449
One-electron energy = -67.378522314557
Two-electron energy = 20.908586317905
Nuclear repulsion energy = 7.620783683203
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.224655 -0.492063 -3.418562 0.035548 -0.009447 0.053624
2 H -0.256025 -0.200646 2.191058 -0.002155 -0.068569 0.035106
3 H 1.888287 -0.281587 -1.445848 0.005947 -0.003332 -0.069943
4 H -0.518962 2.914739 0.304097 0.028595 0.098843 -0.006422
5 H -2.413200 1.228233 -2.024824 -0.067935 -0.017496 -0.012365
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.3s
Starting SCF solution at 4.3s
Final RHF results
------------------
Total SCF energy = -38.711422348366
One-electron energy = -71.167503123882
Two-electron energy = 22.707309104674
Nuclear repulsion energy = 9.748771670843
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.906281 0.220756 -2.781234 0.040573 -0.298248 0.716028
2 H -0.298549 -0.299031 1.381361 -0.009695 -0.093798 0.002132
3 H 1.850157 -0.281076 -1.429148 0.041498 0.286221 -0.716593
4 H -0.319802 2.877021 0.082309 0.023128 0.110971 -0.026340
5 H -2.234580 1.064979 -1.834608 -0.095503 -0.005145 0.024772
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.4s
Starting SCF solution at 4.4s
Final RHF results
------------------
Total SCF energy = -38.757168714919
One-electron energy = -75.383104656531
Two-electron energy = 24.670003270566
Nuclear repulsion energy = 11.955932671046
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.318621 0.677578 -2.121709 0.690397 -1.037263 0.588746
2 H -0.288378 -0.172841 0.763195 0.002260 -0.061441 0.058883
3 H 1.796561 -0.258656 -1.406639 -0.486929 0.958499 -0.712342
4 H -0.146546 2.719455 -0.051533 -0.098330 0.073096 0.031196
5 H -1.962369 0.897498 -1.697815 -0.107398 0.067109 0.033516
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.4s
Starting SCF solution at 4.4s
Final RHF results
------------------
Total SCF energy = -39.442346764388
One-electron energy = -78.915860456677
Two-electron energy = 26.126936364330
Nuclear repulsion energy = 13.346577327958
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.702120 0.993575 -1.627118 0.421033 -0.207286 -0.176949
2 H -0.330413 -0.123371 0.452224 -0.036295 -0.012815 0.048492
3 H 1.795874 -0.258963 -1.406634 -0.223826 0.212076 0.000622
4 H 0.103424 2.431411 -0.077849 -0.094026 -0.016599 0.044621
5 H -1.522621 0.774523 -1.765515 -0.066886 0.024624 0.083213
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.5s
Starting SCF solution at 4.5s
Final RHF results
------------------
Total SCF energy = -39.377491831952
One-electron energy = -75.785078865326
Two-electron energy = 24.733733028221
Nuclear repulsion energy = 11.673854005153
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.616752 1.459864 -1.930118 0.064513 0.108952 -0.130163
2 H -0.889783 -0.904484 0.957914 -0.033031 -0.051179 0.062801
3 H 1.795509 -0.258886 -1.406749 -0.008701 -0.021618 0.023176
4 H 0.262535 2.361551 -0.040861 -0.015677 -0.023009 0.015919
5 H -1.296695 0.613592 -2.288242 -0.007103 -0.013146 0.028267
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.5s
Starting SCF solution at 4.5s
Final RHF results
------------------
Total SCF energy = -39.726845204581
One-electron energy = -79.440633140591
Two-electron energy = 26.220841787847
Nuclear repulsion energy = 13.492946148164
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001577 0.499461 -0.771939 0.000000 0.000000 -0.000000
2 H -0.784954 -0.720970 0.678417 -0.000796 -0.001241 0.001475
3 H 1.794890 -0.259482 -1.407057 0.001826 -0.000772 -0.000646
4 H 0.283943 2.379226 -0.002768 0.000290 0.001911 0.000782
5 H -1.300188 0.599069 -2.356348 -0.001320 0.000101 -0.001611
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.6s
Starting SCF solution at 4.6s
Final RHF results
------------------
Total SCF energy = -39.726848519596
One-electron energy = -79.445411262272
Two-electron energy = 26.222872605747
Nuclear repulsion energy = 13.495690136929
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.6s
Starting SCF solution at 4.6s
Final RHF results
------------------
Total SCF energy = -39.425998424576
One-electron energy = -76.231939822490
Two-electron energy = 24.918898262377
Nuclear repulsion energy = 11.887043135537
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.6s
Starting SCF solution at 4.6s
Final RHF results
------------------
Total SCF energy = -38.997777563674
One-electron energy = -70.637229896248
Two-electron energy = 22.719783339300
Nuclear repulsion energy = 8.919668993275
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.7s
Starting SCF solution at 4.7s
Final RHF results
------------------
Total SCF energy = -38.998361803173
One-electron energy = -69.073072231435
Two-electron energy = 21.789709267374
Nuclear repulsion energy = 8.285001160888
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.7s
Starting SCF solution at 4.7s
Final RHF results
------------------
Total SCF energy = -39.256653653728
One-electron energy = -70.036941049239
Two-electron energy = 22.018344184910
Nuclear repulsion energy = 8.761943210600
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.7s
Starting SCF solution at 4.7s
Final RHF results
------------------
Total SCF energy = -39.196823926959
One-electron energy = -69.989745137876
Two-electron energy = 22.046900452899
Nuclear repulsion energy = 8.746020758018
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.7s
Starting SCF solution at 4.7s
Final RHF results
------------------
Total SCF energy = -38.963301852489
One-electron energy = -69.252447198729
Two-electron energy = 21.918011250713
Nuclear repulsion energy = 8.371134095527
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.8s
Starting SCF solution at 4.8s
ga_iter_lsolve: convergence stagnant ... aborting solve
Final RHF results
------------------
Total SCF energy = -38.990738303171
One-electron energy = -71.014876142758
Two-electron energy = 22.903761456057
Nuclear repulsion energy = 9.120376383530
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.8s
Starting SCF solution at 4.8s
Final RHF results
------------------
Total SCF energy = -39.214965855624
One-electron energy = -75.112651856022
Two-electron energy = 24.591371818170
Nuclear repulsion energy = 11.306314182228
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.8s
Starting SCF solution at 4.8s
Final RHF results
------------------
Total SCF energy = -39.294617578230
One-electron energy = -75.735260987255
Two-electron energy = 24.830612041344
Nuclear repulsion energy = 11.610031367681
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.9s
Starting SCF solution at 4.9s
Final RHF results
------------------
Total SCF energy = -39.169506749290
One-electron energy = -73.150218654629
Two-electron energy = 23.610023952603
Nuclear repulsion energy = 10.370687952736
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.9s
Starting SCF solution at 4.9s
Final RHF results
------------------
Total SCF energy = -39.168421282288
One-electron energy = -71.593779841325
Two-electron energy = 22.913353796432
Nuclear repulsion energy = 9.512004762606
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.9s
Starting SCF solution at 4.9s
Final RHF results
------------------
Total SCF energy = -39.148844061429
One-electron energy = -69.472534006290
Two-electron energy = 21.847121659435
Nuclear repulsion energy = 8.476568285426
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.0s
Starting SCF solution at 5.0s
Final RHF results
------------------
Total SCF energy = -39.002563872565
One-electron energy = -67.101093480851
Two-electron energy = 20.775712160083
Nuclear repulsion energy = 7.322817448202
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.0s
Starting SCF solution at 5.0s
Final RHF results
------------------
Total SCF energy = -38.793525481048
One-electron energy = -64.973196566443
Two-electron energy = 19.878012929570
Nuclear repulsion energy = 6.301658155825
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.0s
Starting SCF solution at 5.0s
Final RHF results
------------------
Total SCF energy = -38.871334138268
One-electron energy = -64.933296625457
Two-electron energy = 19.768958027570
Nuclear repulsion energy = 6.293004459619
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.1s
Starting SCF solution at 5.1s
Final RHF results
------------------
Total SCF energy = -38.806936747176
One-electron energy = -64.457552765948
Two-electron energy = 19.548838479043
Nuclear repulsion energy = 6.101777539729
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.1s
Starting SCF solution at 5.1s
ga_iter_lsolve: convergence stagnant ... aborting solve
Final RHF results
------------------
Total SCF energy = -38.745262311171
One-electron energy = -64.472502180041
Two-electron energy = 19.589879589023
Nuclear repulsion energy = 6.137360279847
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.1s
Starting SCF solution at 5.1s
Final RHF results
------------------
Total SCF energy = -38.855188380168
One-electron energy = -67.351517492853
Two-electron energy = 20.897661979094
Nuclear repulsion energy = 7.598667133591
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.1s
Starting SCF solution at 5.1s
Final RHF results
------------------
Total SCF energy = -38.869146894547
One-electron energy = -70.113561820879
Two-electron energy = 22.257409078164
Nuclear repulsion energy = 8.987005848168
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.2s
Starting SCF solution at 5.2s
Final RHF results
------------------
Total SCF energy = -39.125369335468
One-electron energy = -73.833764471017
Two-electron energy = 24.030318185098
Nuclear repulsion energy = 10.678076950451
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.2s
Starting SCF solution at 5.2s
Final RHF results
------------------
Total SCF energy = -39.502747909716
One-electron energy = -78.972721137017
Two-electron energy = 26.151017500160
Nuclear repulsion energy = 13.318955727141
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.2s
Starting SCF solution at 5.2s
Final RHF results
------------------
Total SCF energy = -39.386147450609
One-electron energy = -75.955065911696
Two-electron energy = 24.801211922394
Nuclear repulsion energy = 11.767706538693
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.3s
Starting SCF solution at 5.3s
Final RHF results
------------------
Total SCF energy = -39.726848519825
One-electron energy = -79.445408529236
Two-electron energy = 26.222869672506
Nuclear repulsion energy = 13.495690336905
Time for solution = 0.0s
@ 3 0.400916 -39.7268452 -39.1409840 -39.7268452 -38.7114223
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.3s
Starting SCF solution at 5.3s
Final RHF results
------------------
Total SCF energy = -39.726856504128
One-electron energy = -79.459764035250
Two-electron energy = 26.228978691074
Nuclear repulsion energy = 13.503928840048
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
2 H -0.000000 -0.000000 2.049347 0.000000 -0.000000 0.001301
3 H 1.932142 -0.000000 -0.683116 0.001227 -0.000000 -0.000434
4 H -0.966072 -1.673285 -0.683116 -0.000613 -0.001063 -0.000434
5 H -0.966072 1.673285 -0.683115 -0.000614 0.001063 -0.000434
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.3s
Starting SCF solution at 5.3s
Final RHF results
------------------
Total SCF energy = -39.342957490946
One-electron energy = -74.891435764585
Two-electron energy = 24.366207425922
Nuclear repulsion energy = 11.182270847717
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.012393 0.033206 -1.770028 0.003897 0.018294 -0.210536
2 H -0.009902 -0.058585 2.470845 -0.000201 -0.000761 0.083341
3 H 1.953499 0.001783 -0.683134 0.019309 -0.002936 0.041789
4 H -0.975187 -1.687563 -0.681169 -0.014036 -0.024982 0.045751
5 H -0.970278 1.681111 -0.683960 -0.008969 0.010385 0.039655
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.4s
Starting SCF solution at 5.4s
ga_iter_lsolve: convergence stagnant ... aborting solve
Final RHF results
------------------
Total SCF energy = -39.039695524407
One-electron energy = -71.065151689161
Two-electron energy = 22.862931923958
Nuclear repulsion energy = 9.162524240796
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.084988 0.324159 -2.676986 -0.038601 -0.015442 -0.247208
2 H -0.044247 -0.466189 3.177152 0.020638 0.027431 0.074939
3 H 1.953249 0.002024 -0.683401 0.043651 -0.022833 0.118273
4 H -0.964549 -1.498454 -0.457379 -0.001697 -0.000252 -0.053963
5 H -0.940810 1.576287 -0.721797 -0.023991 0.011096 0.107959
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.4s
Starting SCF solution at 5.4s
Final RHF results
------------------
Total SCF energy = -39.128815411749
One-electron energy = -69.933349010032
Two-electron energy = 22.094786521131
Nuclear repulsion energy = 8.709747077152
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.184332 0.541520 -3.035408 -0.060183 -0.001027 -0.184299
2 H -0.021218 -0.584321 3.315170 0.047892 0.024226 0.131599
3 H 1.953127 0.001959 -0.683482 0.046124 -0.013974 0.131749
4 H -0.898731 -0.976156 0.529551 -0.037275 -0.009790 -0.162231
5 H -0.961075 1.265347 -1.094933 0.003442 0.000566 0.083183
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.5s
Starting SCF solution at 5.5s
Final RHF results
------------------
Total SCF energy = -39.308455184178
One-electron energy = -70.561097495308
Two-electron energy = 22.222752972776
Nuclear repulsion energy = 9.029889338354
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.199810 0.554599 -3.025431 -0.114924 0.031991 -0.107873
2 H 0.003346 -0.590238 3.263044 0.067359 -0.031921 0.135768
3 H 1.909309 -0.011865 -0.674642 0.049143 -0.024184 0.130321
4 H -0.812712 -0.172722 1.464940 -0.061535 0.035683 -0.156563
5 H -1.119716 0.625920 -1.457331 0.059957 -0.011569 -0.001653
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.5s
Starting SCF solution at 5.5s
Final RHF results
------------------
Total SCF energy = -39.173246834196
One-electron energy = -70.262012965880
Two-electron energy = 22.205680996404
Nuclear repulsion energy = 8.883085135281
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.199859 0.555029 -3.024627 -0.075078 0.049981 -0.144604
2 H -0.026421 -0.612153 3.333190 0.043088 -0.080348 0.119828
3 H 1.926595 -0.025487 -0.739943 0.045411 -0.036888 0.125890
4 H -0.752967 0.817603 1.023611 -0.035431 0.077575 -0.150620
5 H -1.134705 -0.339087 -1.504110 0.022010 -0.010320 0.049506
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.6s
Starting SCF solution at 5.6s
Final RHF results
------------------
Total SCF energy = -39.022631993454
One-electron energy = -70.639568618039
Two-electron energy = 22.601148209049
Nuclear repulsion energy = 9.015788415536
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.147933 0.606834 -2.833237 -0.043311 0.093172 -0.194604
2 H -0.026812 -0.612185 3.333369 0.016178 -0.051182 0.057273
3 H 1.952234 -0.031090 -0.784903 0.041762 -0.036347 0.119795
4 H -0.705552 1.622339 0.141655 -0.005112 0.030555 -0.074203
5 H -1.096387 -0.851591 -1.280254 -0.009516 -0.036198 0.091740
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.6s
Starting SCF solution at 5.6s
Final RHF results
------------------
Total SCF energy = -39.178725880302
One-electron energy = -73.705265008681
Two-electron energy = 23.996314922748
Nuclear repulsion energy = 10.530224205631
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.112417 0.673292 -2.314726 0.007871 0.077246 -0.286658
2 H -0.036404 -0.806882 2.475996 -0.007378 -0.025774 0.072026
3 H 1.952334 -0.031048 -0.784889 0.020941 -0.019989 0.068370
4 H -0.800553 1.544159 -0.284212 -0.016496 -0.053503 0.060678
5 H -1.080495 -0.912735 -1.177954 -0.004938 0.022019 0.085584
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.7s
Starting SCF solution at 5.7s
Final RHF results
------------------
Total SCF energy = -39.329520446523
One-electron energy = -76.119858111925
Two-electron energy = 24.979446510319
Nuclear repulsion energy = 11.810891155083
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.270225 0.579243 -2.077546 0.078994 0.046610 -0.208857
2 H -0.038660 -0.344770 1.243991 -0.004067 -0.027631 0.068098
3 H 1.959185 -0.030767 -0.786634 -0.004702 0.001205 0.032178
4 H -0.851023 1.494111 -0.275529 -0.040332 -0.075341 0.026343
5 H -1.254482 -0.799537 -1.095755 -0.029893 0.055157 0.082238
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.7s
Starting SCF solution at 5.7s
Final RHF results
------------------
Total SCF energy = -39.246912581455
One-electron energy = -73.728123188237
Two-electron energy = 23.868010251230
Nuclear repulsion energy = 10.613200355553
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.521646 0.483998 -2.257866 0.155851 0.055629 -0.108841
2 H 0.079027 -0.152755 0.774951 0.071329 -0.097705 0.010172
3 H 1.959228 -0.030616 -0.786229 -0.038258 0.033232 0.019738
4 H -1.143387 1.516135 0.298034 -0.078567 0.041133 -0.005284
5 H -1.721851 -1.344654 -1.211418 -0.110354 -0.032288 0.084214
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.7s
Starting SCF solution at 5.7s
Final RHF results
------------------
Total SCF energy = -39.214397326305
One-electron energy = -72.243505621424
Two-electron energy = 23.188182028181
Nuclear repulsion energy = 9.840926266937
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.921167 -0.111565 -2.678809 0.113888 0.036215 -0.027641
2 H 0.166069 0.095214 1.048042 0.121780 -0.109396 0.002055
3 H 1.959217 -0.030457 -0.786148 -0.011834 0.031829 0.018127
4 H -1.391787 1.060004 0.272398 -0.103772 0.050652 -0.094126
5 H -1.792221 -1.120047 -1.297246 -0.120062 -0.009301 0.101585
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.8s
Starting SCF solution at 5.8s
Final RHF results
------------------
Total SCF energy = -39.192573894745
One-electron energy = -70.440826264821
Two-electron energy = 22.293738763129
Nuclear repulsion energy = 8.954513606948
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.278129 -0.518607 -2.966412 0.081752 -0.007712 -0.066329
2 H 0.265914 0.302058 1.394553 0.103328 -0.036175 0.021852
3 H 1.959199 -0.030471 -0.786381 0.016122 0.013855 0.047400
4 H -1.562742 0.638932 0.402406 -0.104212 0.032355 -0.059624
5 H -1.969473 -0.411836 -1.530367 -0.096991 -0.002322 0.056701
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.8s
Starting SCF solution at 5.8s
Final RHF results
------------------
Total SCF energy = -39.085164935738
One-electron energy = -68.162828533682
Two-electron energy = 21.235075520387
Nuclear repulsion energy = 7.842588077557
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.546261 -0.822834 -3.264736 0.062910 -0.055125 -0.120501
2 H 0.359030 0.444228 1.756815 0.093417 0.013914 0.048842
3 H 1.959203 -0.030739 -0.786491 0.011762 0.029919 0.082320
4 H -1.752671 0.208195 0.667027 -0.097959 -0.017817 -0.007818
5 H -2.196643 0.332486 -1.829392 -0.070130 0.029109 -0.002842
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.9s
Starting SCF solution at 5.9s
Final RHF results
------------------
Total SCF energy = -38.899353686384
One-electron energy = -65.984478143434
Two-electron energy = 20.301862992384
Nuclear repulsion energy = 6.783261464666
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.788701 -1.107411 -3.606249 0.050453 -0.077508 -0.139856
2 H 0.435017 0.569575 2.098986 0.102243 0.043053 0.059517
3 H 1.959034 -0.030950 -0.786574 -0.000796 0.047243 0.105988
4 H -1.940804 -0.234068 0.958058 -0.105258 -0.054901 -0.022994
5 H -2.419059 1.065593 -2.186241 -0.046641 0.042112 -0.002654
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.9s
Starting SCF solution at 5.9s
Final RHF results
------------------
Total SCF energy = -38.901901858560
One-electron energy = -65.356158975957
Two-electron energy = 19.972538156282
Nuclear repulsion energy = 6.481718961114
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.183913 -1.116056 -3.650731 0.057497 -0.071721 -0.145141
2 H 0.168793 0.359971 2.561558 0.119325 0.022786 0.088236
3 H 1.958962 -0.038735 -0.804191 -0.019518 0.051945 0.129701
4 H -1.790571 0.015978 1.074676 -0.115254 -0.029063 -0.074502
5 H -2.617018 1.067084 -2.220017 -0.042049 0.026053 0.001706
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.0s
Starting SCF solution at 6.0s
Final RHF results
------------------
Total SCF energy = -38.892644664397
One-electron energy = -65.068843208416
Two-electron energy = 19.797670984372
Nuclear repulsion energy = 6.378527559648
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.500276 -1.138693 -3.697773 0.060009 -0.063271 -0.135567
2 H -0.089836 0.172015 2.893223 0.073726 -0.056515 0.104943
3 H 1.993743 -0.119730 -1.029019 -0.029161 0.049325 0.123695
4 H -1.480524 1.205682 0.908961 -0.063710 0.058878 -0.077570
5 H -2.633082 1.063195 -2.211238 -0.040864 0.011584 -0.015501
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.0s
Starting SCF solution at 6.0s
Final RHF results
------------------
Total SCF energy = -38.793877178065
One-electron energy = -64.832473441554
Two-electron energy = 19.727529933619
Nuclear repulsion energy = 6.311066329870
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.644027 -1.151628 -3.723904 0.055448 -0.051975 -0.114327
2 H -0.275752 0.078264 3.060191 0.014246 -0.054709 0.055219
3 H 1.981842 -0.209929 -1.323871 -0.032323 0.042205 0.102240
4 H -1.110317 2.556657 0.555270 0.010124 0.084015 -0.006042
5 H -2.643783 1.058090 -2.197211 -0.047495 -0.019536 -0.037090
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.0s
Starting SCF solution at 6.0s
Final RHF results
------------------
Total SCF energy = -38.854147590618
One-electron energy = -66.617263851498
Two-electron energy = 20.556729204820
Nuclear repulsion energy = 7.206387056061
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.380494 -0.647540 -3.423144 0.047714 -0.017017 -0.034011
2 H -0.275824 -0.114635 2.466301 0.006528 -0.064562 0.044112
3 H 1.936860 -0.227511 -1.293847 -0.010626 0.006974 0.017673
4 H -0.884278 2.718960 0.326899 0.017291 0.099212 -0.008686
5 H -2.496415 0.874766 -2.040230 -0.060908 -0.024607 -0.019088
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.1s
Starting SCF solution at 6.1s
Final RHF results
------------------
Total SCF energy = -38.902863221959
One-electron energy = -67.687125398942
Two-electron energy = 21.141900981424
Nuclear repulsion energy = 7.642361195560
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.947162 0.008170 -3.291817 0.069696 -0.000853 -0.079739
2 H -0.371601 -0.177847 1.816956 -0.003556 -0.082032 0.032270
3 H 1.791162 -0.351967 -0.950534 -0.009156 -0.003044 0.058086
4 H -0.760123 2.716782 0.138809 0.022144 0.112348 -0.022043
5 H -2.406087 0.796779 -1.897659 -0.079129 -0.026419 0.011426
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.1s
Starting SCF solution at 6.1s
Final RHF results
------------------
Total SCF energy = -38.953487939070
One-electron energy = -69.068694211872
Two-electron energy = 21.914558000237
Nuclear repulsion energy = 8.200648272566
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.244037 0.955214 -3.054939 0.083480 0.050352 -0.123535
2 H -0.477470 -0.218179 1.210462 -0.020089 -0.101994 0.017776
3 H 1.798546 -0.449273 -0.795920 0.029028 -0.033431 0.083383
4 H -0.750559 2.711639 0.099456 0.011847 0.106301 -0.031354
5 H -2.354285 0.784616 -1.784862 -0.104267 -0.021228 0.053731
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.2s
Starting SCF solution at 6.2s
Final RHF results
------------------
Total SCF energy = -39.132842048595
One-electron energy = -71.246450265661
Two-electron energy = 22.828667894844
Nuclear repulsion energy = 9.284940322222
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.304231 1.745756 -2.410622 0.141733 0.072332 -0.216814
2 H -0.737467 -0.111081 0.778043 -0.067644 -0.016783 0.065884
3 H 1.882260 -0.707624 -0.683229 0.086878 -0.057867 0.009905
4 H -0.750262 2.711603 0.099059 -0.067379 0.010232 0.076714
5 H -2.296561 0.799226 -1.700783 -0.093588 -0.007915 0.064312
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.2s
Starting SCF solution at 6.2s
Final RHF results
------------------
Total SCF energy = -39.488017665217
One-electron energy = -77.595965687233
Two-electron energy = 25.572852301547
Nuclear repulsion energy = 12.535095720470
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.152725 1.374210 -1.467161 0.007007 0.142897 -0.177559
2 H -0.850927 0.004072 0.708227 -0.023329 -0.026174 0.052951
3 H 1.569097 -0.235436 -0.957437 0.062601 -0.079772 0.048252
4 H -0.662001 2.623108 0.071389 -0.047715 -0.057422 0.006188
5 H -2.083455 0.702067 -1.648215 0.001436 0.020471 0.070167
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.3s
Starting SCF solution at 6.3s
Final RHF results
------------------
Total SCF energy = -39.443054734975
One-electron energy = -76.922433239204
Two-electron energy = 25.206416064429
Nuclear repulsion energy = 12.272962439800
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.152947 1.374848 -1.467418 0.033593 0.104082 -0.145013
2 H -1.219634 -0.341857 1.418609 -0.031226 -0.047993 0.082071
3 H 1.227031 -0.143489 -0.996298 -0.006297 -0.017706 0.026384
4 H -0.361958 2.641629 0.092149 -0.016711 -0.043720 -0.003523
5 H -2.004377 0.600686 -1.731810 0.020642 0.005336 0.040081
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.3s
Starting SCF solution at 6.3s
Final RHF results
------------------
Total SCF energy = -39.726856504732
One-electron energy = -79.459761153780
Two-electron energy = 26.228975044490
Nuclear repulsion energy = 13.503929604557
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.573052 0.699894 -0.314483 -0.000000 -0.000000 0.000000
2 H -1.192039 -0.305657 1.360493 -0.000393 -0.000638 0.001063
3 H 1.180405 -0.116148 -0.992191 0.001113 -0.000518 -0.000430
4 H -0.274696 2.674553 0.145438 0.000189 0.001254 0.000292
5 H -2.005878 0.546827 -1.771673 -0.000910 -0.000097 -0.000925
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.3s
Starting SCF solution at 6.3s
Final RHF results
------------------
Total SCF energy = -39.726857794828
One-electron energy = -79.462753213742
Two-electron energy = 26.230251274512
Nuclear repulsion energy = 13.505644144403
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.4s
Starting SCF solution at 6.4s
Final RHF results
------------------
Total SCF energy = -39.354380995200
One-electron energy = -75.119135449720
Two-electron energy = 24.456880279086
Nuclear repulsion energy = 11.307874175434
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.4s
Starting SCF solution at 6.4s
ga_iter_lsolve: convergence stagnant ... aborting solve
Final RHF results
------------------
Total SCF energy = -39.059700664031
One-electron energy = -71.339359754957
Two-electron energy = 22.983197615692
Nuclear repulsion energy = 9.296461475233
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.4s
Starting SCF solution at 6.4s
Final RHF results
------------------
Total SCF energy = -39.151172439769
One-electron energy = -70.132927117257
Two-electron energy = 22.174107382456
Nuclear repulsion energy = 8.807647295032
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.5s
Starting SCF solution at 6.5s
Final RHF results
------------------
Total SCF energy = -39.328872484005
One-electron energy = -70.666716959171
Two-electron energy = 22.259944264419
Nuclear repulsion energy = 9.077900210747
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.5s
Starting SCF solution at 6.5s
Final RHF results
------------------
Total SCF energy = -39.194016679691
One-electron energy = -70.425688740064
Two-electron energy = 22.269415148693
Nuclear repulsion energy = 8.962256911680
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.5s
Starting SCF solution at 6.5s
Final RHF results
------------------
Total SCF energy = -39.040009471188
One-electron energy = -70.879105120476
Two-electron energy = 22.707038213069
Nuclear repulsion energy = 9.132057436220
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.6s
Starting SCF solution at 6.6s
Final RHF results
------------------
Total SCF energy = -39.201017584580
One-electron energy = -74.018445449664
Two-electron energy = 24.114112238137
Nuclear repulsion energy = 10.703315626947
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.6s
Starting SCF solution at 6.6s
Final RHF results
------------------
Total SCF energy = -39.344698474855
One-electron energy = -76.366621523255
Two-electron energy = 25.075619629205
Nuclear repulsion energy = 11.946303419195
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.6s
Starting SCF solution at 6.6s
Final RHF results
------------------
Total SCF energy = -39.263870623148
One-electron energy = -73.895973865005
Two-electron energy = 23.937416074553
Nuclear repulsion energy = 10.694687167305
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.6s
Starting SCF solution at 6.6s
Final RHF results
------------------
Total SCF energy = -39.232458992819
One-electron energy = -72.336458363699
Two-electron energy = 23.215975064485
Nuclear repulsion energy = 9.888024306395
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.7s
Starting SCF solution at 6.7s
Final RHF results
------------------
Total SCF energy = -39.203631514601
One-electron energy = -70.562988881947
Two-electron energy = 22.343346950979
Nuclear repulsion energy = 9.016010416367
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.7s
Starting SCF solution at 6.7s
Final RHF results
------------------
Total SCF energy = -39.096558754250
One-electron energy = -68.310640808139
Two-electron energy = 21.297846957158
Nuclear repulsion energy = 7.916235096732
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.7s
Starting SCF solution at 6.7s
Final RHF results
------------------
Total SCF energy = -38.914819491745
One-electron energy = -66.122885602986
Two-electron energy = 20.359555857961
Nuclear repulsion energy = 6.848510253279
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.8s
Starting SCF solution at 6.8s
Final RHF results
------------------
Total SCF energy = -38.920810650270
One-electron energy = -65.497664096053
Two-electron energy = 20.028799348090
Nuclear repulsion energy = 6.548054097693
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.8s
Starting SCF solution at 6.8s
Final RHF results
------------------
Total SCF energy = -38.908625618696
One-electron energy = -65.204419920367
Two-electron energy = 19.853387085145
Nuclear repulsion energy = 6.442407216526
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.8s
Starting SCF solution at 6.8s
Final RHF results
------------------
Total SCF energy = -38.803670898326
One-electron energy = -64.948697699818
Two-electron energy = 19.774980171085
Nuclear repulsion energy = 6.370046630407
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.9s
Starting SCF solution at 6.9s
Final RHF results
------------------
Total SCF energy = -38.859193203204
One-electron energy = -66.682139950612
Two-electron energy = 20.584328945863
Nuclear repulsion energy = 7.238617801544
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.9s
Starting SCF solution at 6.9s
Final RHF results
------------------
Total SCF energy = -38.911471812310
One-electron energy = -67.800847925421
Two-electron energy = 21.189658055301
Nuclear repulsion energy = 7.699718057810
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.9s
Starting SCF solution at 6.9s
Final RHF results
------------------
Total SCF energy = -38.967893400133
One-electron energy = -69.230763832815
Two-electron energy = 21.980001207561
Nuclear repulsion energy = 8.282869225121
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.9s
Starting SCF solution at 6.9s
Final RHF results
------------------
Total SCF energy = -39.156047832425
One-electron energy = -71.545058880694
Two-electron energy = 22.956531503699
Nuclear repulsion energy = 9.432479544569
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.0s
Starting SCF solution at 7.0s
Final RHF results
------------------
Total SCF energy = -39.503915153319
One-electron energy = -77.816448050994
Two-electron energy = 25.665888024321
Nuclear repulsion energy = 12.646644873355
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.0s
Starting SCF solution at 7.0s
Final RHF results
------------------
Total SCF energy = -39.452786244936
One-electron energy = -77.052662581692
Two-electron energy = 25.259855655015
Nuclear repulsion energy = 12.340020681740
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.0s
Starting SCF solution at 7.0s
Final RHF results
------------------
Total SCF energy = -39.726857795555
One-electron energy = -79.462749007326
Two-electron energy = 26.230246478647
Nuclear repulsion energy = 13.505644733124
Time for solution = 0.0s
@ 4 0.230610 -39.7268565 -39.0851649 -39.7268565 -38.7938772
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.1s
Starting SCF solution at 7.1s
Final RHF results
------------------
Total SCF energy = -39.726860901446
One-electron energy = -79.471718071696
Two-electron energy = 26.234064497194
Nuclear repulsion energy = 13.510792673055
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000001 0.000001 -0.000000
2 H -0.000000 -0.000000 2.048306 0.000001 -0.000001 0.000811
3 H 1.931161 -0.000000 -0.682769 0.000764 -0.000000 -0.000271
4 H -0.965581 -1.672435 -0.682768 -0.000382 -0.000662 -0.000270
5 H -0.965581 1.672435 -0.682768 -0.000383 0.000662 -0.000270
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.1s
Starting SCF solution at 7.1s
Final RHF results
------------------
Total SCF energy = -39.378752595759
One-electron energy = -75.691560324722
Two-electron energy = 24.685776144563
Nuclear repulsion energy = 11.627031584400
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.008545 0.027690 -1.594761 0.004784 0.018071 -0.179945
2 H -0.020750 -0.080204 2.458808 -0.000511 -0.001859 0.087598
3 H 1.931968 0.000624 -0.683009 -0.000456 -0.002370 0.029933
4 H -0.970646 -1.664677 -0.679330 -0.004566 -0.007527 0.034341
5 H -0.966224 1.667509 -0.683072 0.000748 -0.006315 0.028073
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.1s
Starting SCF solution at 7.1s
Final RHF results
------------------
Total SCF energy = -39.133879904266
One-electron energy = -72.458471644523
Two-electron energy = 23.456170478196
Nuclear repulsion energy = 9.868421262061
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.149947 0.338790 -2.346098 -0.009486 0.040116 -0.237216
2 H -0.112926 -0.521603 3.111508 0.014869 0.018427 0.083137
3 H 1.931256 0.001070 -0.683358 0.027064 -0.034967 0.089963
4 H -0.970078 -1.509601 -0.419626 -0.006543 -0.004816 -0.008091
5 H -0.899199 1.582502 -0.730814 -0.025903 -0.018761 0.072207
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.2s
Starting SCF solution at 7.2s
Final RHF results
------------------
Total SCF energy = -39.190311929107
One-electron energy = -70.967318042689
Two-electron energy = 22.548735404297
Nuclear repulsion energy = 9.228270709285
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.262130 0.581300 -2.718197 -0.068899 0.010015 -0.141565
2 H -0.105221 -0.648814 3.258451 0.046178 0.026191 0.135931
3 H 1.931076 0.001062 -0.683401 0.045258 -0.019487 0.118704
4 H -0.907203 -1.042908 0.515112 -0.032402 -0.005856 -0.167457
5 H -0.908683 1.378159 -0.995585 0.009865 -0.010863 0.054387
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.2s
Starting SCF solution at 7.2s
Final RHF results
------------------
Total SCF energy = -39.360358606245
One-electron energy = -71.005052499310
Two-electron energy = 22.407507847606
Nuclear repulsion energy = 9.237186045459
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.323234 0.655282 -2.790329 -0.090515 0.038074 -0.112718
2 H -0.105064 -0.648769 3.258503 0.058607 -0.023970 0.132885
3 H 1.877405 -0.042353 -0.658789 0.043643 -0.027970 0.119981
4 H -0.809774 -0.325575 1.505103 -0.052511 0.029486 -0.154325
5 H -1.076899 0.915923 -1.255494 0.040775 -0.015621 0.014176
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.3s
Starting SCF solution at 7.3s
Final RHF results
------------------
Total SCF energy = -39.292314735546
One-electron energy = -71.069656458234
Two-electron energy = 22.492818571742
Nuclear repulsion energy = 9.284523150946
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.323238 0.655600 -2.790106 -0.094479 0.038349 -0.102954
2 H -0.113992 -0.657177 3.288833 0.044720 -0.087254 0.130994
3 H 1.888175 -0.060889 -0.718768 0.040563 -0.038124 0.115085
4 H -0.698650 0.542159 1.376764 -0.037991 0.087454 -0.159345
5 H -1.150802 0.088051 -1.430051 0.047188 -0.000425 0.016219
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.3s
Starting SCF solution at 7.3s
Final RHF results
------------------
Total SCF energy = -39.119662662553
One-electron energy = -71.379279133718
Two-electron energy = 22.827774120922
Nuclear repulsion energy = 9.431842350243
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.291892 0.745071 -2.651915 -0.052367 0.068408 -0.128212
2 H -0.114278 -0.657289 3.289078 0.015718 -0.074207 0.078874
3 H 1.917634 -0.079291 -0.816390 0.036020 -0.039632 0.104250
4 H -0.531287 1.499020 0.591529 -0.006594 0.056241 -0.111460
5 H -1.157786 -0.391182 -1.389551 0.007223 -0.010810 0.056547
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.4s
Starting SCF solution at 7.4s
Final RHF results
------------------
Total SCF energy = -39.191257435583
One-electron energy = -73.867528017425
Two-electron energy = 24.048673639010
Nuclear repulsion energy = 10.627596942832
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.181744 0.833957 -2.136916 0.001007 0.047519 -0.264871
2 H -0.068978 -0.860334 2.703859 -0.003200 -0.034925 0.065103
3 H 1.917708 -0.079228 -0.816525 0.015436 -0.014220 0.071180
4 H -0.565552 1.751732 0.071645 -0.020633 -0.032446 0.054921
5 H -1.179619 -0.580597 -1.244943 0.007390 0.034071 0.073667
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.4s
Starting SCF solution at 7.4s
Final RHF results
------------------
Total SCF energy = -39.359153706942
One-electron energy = -76.488723879440
Two-electron energy = 25.103790937115
Nuclear repulsion energy = 12.025779235383
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.224253 0.839364 -1.784672 0.033132 0.062992 -0.183488
2 H -0.003938 -0.585715 1.502715 -0.007261 -0.035309 0.073577
3 H 1.952815 -0.083771 -0.816801 -0.001027 -0.006749 0.031109
4 H -0.601458 1.710812 0.023020 -0.029385 -0.071284 0.009513
5 H -1.279890 -0.519301 -1.148284 0.004542 0.050350 0.069290
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.5s
Starting SCF solution at 7.5s
Final RHF results
------------------
Total SCF energy = -39.333655023823
One-electron energy = -74.940353416280
Two-electron energy = 24.407630011977
Nuclear repulsion energy = 11.199068380481
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.332396 0.798132 -1.927622 0.135342 0.057769 -0.142858
2 H 0.075984 -0.157498 0.962154 0.033026 -0.084579 0.010110
3 H 1.953464 -0.083147 -0.816252 -0.011530 0.024839 0.035247
4 H -0.772007 1.654613 0.562247 -0.058413 0.023959 0.007171
5 H -1.712095 -0.744921 -1.163244 -0.098424 -0.021988 0.090329
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.5s
Starting SCF solution at 7.5s
Final RHF results
------------------
Total SCF energy = -39.288482334296
One-electron energy = -73.073053184009
Two-electron energy = 23.519134260974
Nuclear repulsion energy = 10.265436588739
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.619330 0.370123 -2.435924 0.118712 0.031398 -0.038543
2 H 0.198200 0.010879 1.135725 0.093454 -0.117322 -0.026845
3 H 1.953519 -0.083030 -0.816402 -0.008439 0.035296 0.028980
4 H -1.035539 1.224251 0.757166 -0.085244 0.062755 -0.070350
5 H -1.836274 -0.684762 -1.223151 -0.118483 -0.012127 0.106758
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.5s
Starting SCF solution at 7.5s
Final RHF results
------------------
Total SCF energy = -39.257629582729
One-electron energy = -71.463712030350
Two-electron energy = 22.742482186499
Nuclear repulsion energy = 9.463600261123
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.985132 -0.235650 -2.803632 0.100675 0.009254 -0.044807
2 H 0.307004 0.142041 1.431615 0.115013 -0.056789 -0.000441
3 H 1.953497 -0.082882 -0.816397 0.008024 0.009310 0.031852
4 H -1.303611 0.693718 0.717574 -0.111718 0.038660 -0.080585
5 H -1.907192 -0.409425 -1.322187 -0.111994 -0.000434 0.093980
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.6s
Starting SCF solution at 7.6s
Final RHF results
------------------
Total SCF energy = -39.172263266599
One-electron energy = -69.425435838010
Two-electron energy = 21.786435383482
Nuclear repulsion energy = 8.466737187929
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.316641 -0.659660 -3.054072 0.079405 -0.037584 -0.098433
2 H 0.371945 0.302409 1.731652 0.113455 -0.000693 0.033535
3 H 1.953554 -0.082770 -0.816504 0.011425 0.017661 0.065921
4 H -1.540399 0.271790 0.810042 -0.114404 -0.001910 -0.040647
5 H -2.101380 0.105987 -1.546964 -0.089881 0.022527 0.039625
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.6s
Starting SCF solution at 7.6s
Final RHF results
------------------
Total SCF energy = -39.028799188553
One-electron energy = -67.325279626612
Two-electron energy = 20.863988895663
Nuclear repulsion energy = 7.432491542396
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.601658 -0.961887 -3.320637 0.062344 -0.072726 -0.133863
2 H 0.386176 0.466341 2.015540 0.121724 0.035054 0.051799
3 H 1.953703 -0.082753 -0.816613 0.003305 0.040158 0.104700
4 H -1.753983 -0.075331 0.999468 -0.120880 -0.043551 -0.036606
5 H -2.322784 0.738616 -1.911627 -0.066494 0.041065 0.013969
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.7s
Starting SCF solution at 7.7s
Final RHF results
------------------
Total SCF energy = -38.976728878076
One-electron energy = -66.059410212497
Two-electron energy = 20.265014737983
Nuclear repulsion energy = 6.817666596438
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.041666 -1.125269 -3.459140 0.060591 -0.073489 -0.136352
2 H 0.145030 0.408029 2.464394 0.127983 0.033218 0.081030
3 H 1.957953 -0.083132 -0.858117 -0.014374 0.050705 0.121660
4 H -1.715266 -0.055223 1.198109 -0.124195 -0.037511 -0.076727
5 H -2.605259 0.884581 -2.135128 -0.050005 0.027076 0.010389
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.7s
Starting SCF solution at 7.7s
Final RHF results
------------------
Total SCF energy = -38.970962074601
One-electron energy = -65.722660234022
Two-electron energy = 20.066789317280
Nuclear repulsion energy = 6.684908842141
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.387681 -1.122938 -3.503935 0.061866 -0.060359 -0.122608
2 H -0.104148 0.206472 2.828966 0.092578 -0.043476 0.111828
3 H 1.993605 -0.163616 -1.022377 -0.024748 0.044589 0.110559
4 H -1.509893 0.854904 1.083004 -0.086108 0.043684 -0.097497
5 H -2.657462 0.874265 -2.113509 -0.043587 0.015562 -0.002283
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.7s
Starting SCF solution at 7.7s
Final RHF results
------------------
Total SCF energy = -38.861444168986
One-electron energy = -65.393082894015
Two-electron energy = 19.947787307747
Nuclear repulsion energy = 6.583851417282
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.587329 -1.119013 -3.530193 0.055741 -0.045104 -0.096307
2 H -0.303673 0.038880 3.044768 0.029290 -0.066385 0.074721
3 H 1.991711 -0.255108 -1.252049 -0.027319 0.034083 0.084163
4 H -1.302746 2.031608 0.726819 -0.010547 0.086740 -0.032331
5 H -2.662482 0.871647 -2.108867 -0.047165 -0.009334 -0.030246
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.8s
Starting SCF solution at 7.8s
Final RHF results
------------------
Total SCF energy = -38.868314949323
One-electron energy = -66.539396561607
Two-electron energy = 20.503405226986
Nuclear repulsion energy = 7.167676385299
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.425125 -0.782413 -3.347234 0.047805 -0.017640 -0.034871
2 H -0.278715 -0.105645 2.645428 0.013039 -0.065628 0.051585
3 H 1.967219 -0.274217 -1.236463 -0.011415 0.007672 0.019064
4 H -1.052656 2.465978 0.437350 0.009383 0.099951 -0.013585
5 H -2.518318 0.693210 -1.973254 -0.058812 -0.024355 -0.022193
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.8s
Starting SCF solution at 7.8s
Final RHF results
------------------
Total SCF energy = -38.922269734655
One-electron energy = -67.852081819633
Two-electron energy = 21.170202490676
Nuclear repulsion energy = 7.759609594301
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.988273 -0.199835 -3.190706 0.068335 -0.009933 -0.035373
2 H -0.341305 -0.206878 2.047126 0.008226 -0.086069 0.040415
3 H 1.835360 -0.353363 -0.995462 -0.008753 0.003827 0.016095
4 H -0.932393 2.486309 0.275670 0.009603 0.114773 -0.029396
5 H -2.422175 0.610298 -1.842880 -0.077410 -0.022598 0.008259
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.9s
Starting SCF solution at 7.9s
Final RHF results
------------------
Total SCF energy = -38.995109914177
One-electron energy = -69.331649878042
Two-electron energy = 21.957581372909
Nuclear repulsion energy = 8.378958590957
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.302414 0.636037 -2.986990 0.088100 0.028013 -0.087682
2 H -0.407419 -0.262230 1.437868 0.005756 -0.116020 0.016108
3 H 1.787829 -0.401217 -0.867778 0.014357 -0.016381 0.068231
4 H -0.907151 2.476659 0.222032 -0.001337 0.120367 -0.050820
5 H -2.360200 0.584433 -1.750817 -0.106876 -0.015980 0.054164
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.9s
Starting SCF solution at 7.9s
Final RHF results
------------------
Total SCF energy = -39.123349686779
One-electron energy = -71.339660689096
Two-electron energy = 22.916239545508
Nuclear repulsion energy = 9.300071456809
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.445230 1.367350 -2.442789 0.135723 0.065329 -0.206458
2 H -0.582368 -0.324679 0.937624 -0.038375 -0.067392 0.057799
3 H 1.809048 -0.548027 -0.788563 0.070742 -0.041200 0.040510
4 H -0.907031 2.476724 0.221777 -0.058540 0.039535 0.037826
5 H -2.327412 0.593520 -1.697998 -0.109550 0.003728 0.070322
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.0s
Starting SCF solution at 8.0s
Final RHF results
------------------
Total SCF energy = -39.386815850666
One-electron energy = -75.299372508435
Two-electron energy = 24.598658430543
Nuclear repulsion energy = 11.313898227227
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009909 1.295404 -1.697109 0.066895 0.099398 -0.193396
2 H -0.659652 -0.288363 0.781849 -0.029595 -0.026621 0.056744
3 H 1.763610 -0.509481 -0.789436 0.085872 -0.074297 0.036786
4 H -0.736243 2.443119 0.166657 -0.062981 -0.007823 0.047269
5 H -2.133794 0.435270 -1.616212 -0.060191 0.009342 0.052597
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.0s
Starting SCF solution at 8.0s
Final RHF results
------------------
Total SCF energy = -39.517891409085
One-electron energy = -77.765015587809
Two-electron energy = 25.587387720918
Nuclear repulsion energy = 12.659736457807
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.236081 1.215540 -1.382196 0.028754 0.131337 -0.178711
2 H -0.805542 -0.438037 1.007060 -0.021664 -0.055461 0.082938
3 H 1.448263 -0.039496 -1.199653 0.005908 -0.030752 0.034122
4 H -0.597767 2.508574 0.123472 -0.023552 -0.050001 0.007887
5 H -2.041257 0.373598 -1.716001 0.010554 0.004876 0.053765
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.0s
Starting SCF solution at 8.1s
Final RHF results
------------------
Total SCF energy = -39.726860901807
One-electron energy = -79.471712027023
Two-electron energy = 26.234058391342
Nuclear repulsion energy = 13.510792733874
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.511615 0.637297 -0.482241 -0.000000 -0.000000 0.000000
2 H -0.833769 -0.550481 1.155121 -0.000127 -0.000470 0.000648
3 H 1.290370 0.157632 -1.329785 0.000713 -0.000190 -0.000335
4 H -0.493837 2.603051 0.093128 0.000007 0.000778 0.000228
5 H -2.009222 0.338985 -1.847429 -0.000593 -0.000118 -0.000540
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.1s
Starting SCF solution at 8.1s
Final RHF results
------------------
Total SCF energy = -39.726861402240
One-electron energy = -79.473577187112
Two-electron energy = 26.234853543029
Nuclear repulsion energy = 13.511862241842
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.1s
Starting SCF solution at 8.1s
Final RHF results
------------------
Total SCF energy = -39.387340364294
One-electron energy = -75.860525099231
Two-electron energy = 24.753073955838
Nuclear repulsion energy = 11.720110779099
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.2s
Starting SCF solution at 8.2s
Final RHF results
------------------
Total SCF energy = -39.150063891678
One-electron energy = -72.711808714666
Two-electron energy = 23.556589404026
Nuclear repulsion energy = 10.005155418962
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.2s
Starting SCF solution at 8.2s
Final RHF results
------------------
Total SCF energy = -39.209194235802
One-electron energy = -71.134498379868
Two-electron energy = 22.614743752515
Nuclear repulsion energy = 9.310560391550
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.2s
Starting SCF solution at 8.2s
Final RHF results
------------------
Total SCF energy = -39.378154206939
One-electron energy = -71.132553430797
Two-electron energy = 22.454406460232
Nuclear repulsion energy = 9.299992763625
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.2s
Starting SCF solution at 8.2s
Final RHF results
------------------
Total SCF energy = -39.312369661394
One-electron energy = -71.186072668830
Two-electron energy = 22.535704026199
Nuclear repulsion energy = 9.337998981237
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.3s
Starting SCF solution at 8.3s
Final RHF results
------------------
Total SCF energy = -39.133191636584
One-electron energy = -71.542383046662
Two-electron energy = 22.895316816838
Nuclear repulsion energy = 9.513874593240
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.3s
Starting SCF solution at 8.3s
Final RHF results
------------------
Total SCF energy = -39.209779582759
One-electron energy = -74.133533058552
Two-electron energy = 24.147154162841
Nuclear repulsion energy = 10.776599312951
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.3s
Starting SCF solution at 8.3s
Final RHF results
------------------
Total SCF energy = -39.370933332711
One-electron energy = -76.684076464845
Two-electron energy = 25.180194724249
Nuclear repulsion energy = 12.132948407886
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.4s
Starting SCF solution at 8.4s
Final RHF results
------------------
Total SCF energy = -39.348403436761
One-electron energy = -75.155903563447
Two-electron energy = 24.498705139431
Nuclear repulsion energy = 11.308794987255
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.4s
Starting SCF solution at 8.4s
Final RHF results
------------------
Total SCF energy = -39.304987859760
One-electron energy = -73.178296242245
Two-electron energy = 23.553805141843
Nuclear repulsion energy = 10.319503240642
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.4s
Starting SCF solution at 8.4s
Final RHF results
------------------
Total SCF energy = -39.271980224625
One-electron energy = -71.575683096595
Two-electron energy = 22.784208615646
Nuclear repulsion energy = 9.519494256324
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.4s
Starting SCF solution at 8.4s
Final RHF results
------------------
Total SCF energy = -39.184585928262
One-electron energy = -69.573854100613
Two-electron energy = 21.848828169569
Nuclear repulsion energy = 8.540440002782
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.5s
Starting SCF solution at 8.5s
Final RHF results
------------------
Total SCF energy = -39.045382846423
One-electron energy = -67.487618427780
Two-electron energy = 20.930742977060
Nuclear repulsion energy = 7.511492604296
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.5s
Starting SCF solution at 8.5s
Final RHF results
------------------
Total SCF energy = -38.995736516227
One-electron energy = -66.213171337082
Two-electron energy = 20.325109109473
Nuclear repulsion energy = 6.892325711382
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.5s
Starting SCF solution at 8.5s
Final RHF results
------------------
Total SCF energy = -38.987132774721
One-electron energy = -65.866031697595
Two-electron energy = 20.124647551985
Nuclear repulsion energy = 6.754251370889
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.6s
Starting SCF solution at 8.6s
Final RHF results
------------------
Total SCF energy = -38.870567463266
One-electron energy = -65.506890983083
Two-electron energy = 19.994716974458
Nuclear repulsion energy = 6.641606545358
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.6s
Starting SCF solution at 8.6s
Final RHF results
------------------
Total SCF energy = -38.873570887413
One-electron energy = -66.605683196416
Two-electron energy = 20.531392911447
Nuclear repulsion energy = 7.200719397557
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.6s
Starting SCF solution at 8.6s
Final RHF results
------------------
Total SCF energy = -38.929547048142
One-electron energy = -67.929503033027
Two-electron energy = 21.202967559089
Nuclear repulsion energy = 7.796988425796
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.6s
Starting SCF solution at 8.6s
Final RHF results
------------------
Total SCF energy = -39.008549796918
One-electron energy = -69.475626653332
Two-electron energy = 22.016033985896
Nuclear repulsion energy = 8.451042870517
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.7s
Starting SCF solution at 8.7s
Final RHF results
------------------
Total SCF energy = -39.144700664429
One-electron energy = -71.617029818963
Two-electron energy = 23.033009760233
Nuclear repulsion energy = 9.439319394301
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.7s
Starting SCF solution at 8.7s
Final RHF results
------------------
Total SCF energy = -39.403406297848
One-electron energy = -75.607941157838
Two-electron energy = 24.731648929434
Nuclear repulsion energy = 11.472885930556
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.7s
Starting SCF solution at 8.7s
Final RHF results
------------------
Total SCF energy = -39.531770467397
One-electron energy = -77.940149375509
Two-electron energy = 25.660527463225
Nuclear repulsion energy = 12.747851444887
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.8s
Starting SCF solution at 8.8s
Final RHF results
------------------
Total SCF energy = -39.726861402439
One-electron energy = -79.473573554213
Two-electron energy = 26.234850198197
Nuclear repulsion energy = 13.511861953578
Time for solution = 0.0s
@ 5 0.338879 -39.7268609 -39.1722633 -39.7268609 -38.8614442
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.8s
Starting SCF solution at 8.8s
Final RHF results
------------------
Total SCF energy = -39.726862606537
One-electron energy = -79.479164655366
Two-electron energy = 26.237230084329
Nuclear repulsion energy = 13.515071964500
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000001 0.000000 -0.000000 -0.000001 -0.000000
2 H -0.000001 0.000001 2.047657 -0.000001 -0.000000 0.000504
3 H 1.930550 -0.000000 -0.682552 0.000475 0.000002 -0.000167
4 H -0.965276 -1.671905 -0.682553 -0.000236 -0.000412 -0.000168
5 H -0.965275 1.671905 -0.682553 -0.000239 0.000411 -0.000168
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.8s
Starting SCF solution at 8.8s
Final RHF results
------------------
Total SCF energy = -39.406175654587
One-electron energy = -76.269197145101
Two-electron energy = 24.916446488269
Nuclear repulsion energy = 11.946575002245
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.009562 0.020917 -1.448707 0.005669 0.014993 -0.167702
2 H -0.027327 -0.099627 2.433704 -0.000934 -0.003072 0.093833
3 H 1.930573 0.000188 -0.682764 -0.016053 -0.001707 0.023593
4 H -0.968452 -1.656602 -0.675159 0.003708 0.007635 0.027672
5 H -0.964693 1.667508 -0.682815 0.007610 -0.017848 0.022605
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.9s
Starting SCF solution at 8.9s
Final RHF results
------------------
Total SCF energy = -39.210339901583
One-electron energy = -73.670895538314
Two-electron energy = 23.923383564813
Nuclear repulsion energy = 10.537172071917
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.193884 0.284691 -2.071947 0.024764 0.088694 -0.207406
2 H -0.179888 -0.595337 3.016275 0.006774 0.007158 0.079815
3 H 1.928052 0.001808 -0.683241 0.000116 -0.030492 0.055413
4 H -0.953632 -1.547580 -0.450217 -0.020059 -0.022972 0.034154
5 H -0.867040 1.576769 -0.746472 -0.011595 -0.042387 0.038025
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.9s
Starting SCF solution at 8.9s
Final RHF results
------------------
Total SCF energy = -39.233064434937
One-electron energy = -72.009285442108
Two-electron energy = 23.026511076007
Nuclear repulsion energy = 9.749709931164
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.348338 0.573663 -2.431079 -0.060556 0.017182 -0.086469
2 H -0.177376 -0.746554 3.166119 0.043023 0.028502 0.138117
3 H 1.927692 0.001884 -0.683263 0.031828 -0.021468 0.087206
4 H -0.898625 -1.151685 0.446822 -0.026086 -0.002162 -0.167477
5 H -0.857872 1.455639 -0.898795 0.011790 -0.022053 0.028623
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.0s
Starting SCF solution at 9.0s
Final RHF results
------------------
Total SCF energy = -39.394257823659
One-electron energy = -71.605744533772
Two-electron energy = 22.672621350544
Nuclear repulsion energy = 9.538865359568
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.484982 0.731894 -2.593884 -0.072045 0.034272 -0.088503
2 H -0.177089 -0.746557 3.166151 0.051393 -0.013458 0.134307
3 H 1.913761 -0.008903 -0.681975 0.033077 -0.025749 0.097095
4 H -0.789804 -0.542304 1.392391 -0.044184 0.021926 -0.157326
5 H -0.965587 1.141388 -1.135976 0.031759 -0.016990 0.014428
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.0s
Starting SCF solution at 9.0s
Final RHF results
------------------
Total SCF energy = -39.384702221622
One-electron energy = -71.646928980712
Two-electron energy = 22.694112093057
Nuclear repulsion energy = 9.568114666033
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.500280 0.747796 -2.593783 -0.080366 0.034072 -0.079644
2 H -0.185971 -0.770330 3.205634 0.041871 -0.078072 0.121235
3 H 1.908948 -0.010056 -0.690939 0.028688 -0.033968 0.093505
4 H -0.684482 0.214418 1.596189 -0.035816 0.081060 -0.146044
5 H -1.099182 0.327836 -1.351221 0.045623 -0.003091 0.010948
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.0s
Starting SCF solution at 9.1s
Final RHF results
------------------
Total SCF energy = -39.214482693657
One-electron energy = -71.899203909005
Two-electron energy = 22.966967499802
Nuclear repulsion energy = 9.717753715545
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.492827 0.904946 -2.453153 -0.054307 0.045754 -0.072460
2 H -0.194754 -0.778937 3.223003 0.014421 -0.101093 0.097695
3 H 1.936066 -0.040823 -0.780366 0.022992 -0.036053 0.079850
4 H -0.445999 1.227643 1.041842 -0.005220 0.091630 -0.137283
5 H -1.113804 -0.020570 -1.406898 0.022114 -0.000239 0.032198
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.1s
Starting SCF solution at 9.1s
Final RHF results
------------------
Total SCF energy = -39.180117446430
One-electron energy = -73.841182765132
Two-electron energy = 24.041639923117
Nuclear repulsion energy = 10.619425395586
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.347436 0.986157 -1.997002 -0.010969 0.016965 -0.190482
2 H -0.113803 -0.887380 2.919219 0.001426 -0.061429 0.066402
3 H 1.936033 -0.040792 -0.780291 0.006678 0.000505 0.069584
4 H -0.390622 1.727739 0.530781 -0.013950 -0.004551 -0.007677
5 H -1.159892 -0.248088 -1.283824 0.016814 0.048511 0.062172
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.1s
Starting SCF solution at 9.1s
Final RHF results
------------------
Total SCF energy = -39.339423424974
One-electron energy = -76.083448515447
Two-electron energy = 24.908148469521
Nuclear repulsion energy = 11.835876620952
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.280142 1.065104 -1.523979 0.015283 0.062021 -0.172111
2 H -0.046858 -0.961898 1.954675 -0.007529 -0.046336 0.071112
3 H 1.958351 -0.045218 -0.773527 -0.007377 -0.007417 0.030323
4 H -0.414159 1.798573 0.402086 -0.024551 -0.051244 0.009781
5 H -1.238305 -0.276042 -1.217980 0.024174 0.042976 0.060896
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.2s
Starting SCF solution at 9.2s
Final RHF results
------------------
Total SCF energy = -39.401071445755
One-electron energy = -76.331829067666
Two-electron energy = 25.024736388434
Nuclear repulsion energy = 11.906021233477
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.282357 1.061036 -1.525190 0.094823 0.063802 -0.173370
2 H 0.033118 -0.333028 1.211775 0.003050 -0.053878 0.038275
3 H 1.959674 -0.044466 -0.773530 -0.003153 0.007313 0.035609
4 H -0.507720 1.759887 0.676175 -0.042581 -0.016849 0.023236
5 H -1.530505 -0.285969 -1.167617 -0.052140 -0.000388 0.076250
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.2s
Starting SCF solution at 9.2s
Final RHF results
------------------
Total SCF energy = -39.355252688556
One-electron energy = -74.365305564190
Two-electron energy = 24.089342120433
Nuclear repulsion energy = 10.920710755201
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.450441 0.939415 -1.922474 0.109318 0.028004 -0.050774
2 H 0.138445 -0.187196 1.192798 0.053851 -0.101682 -0.044140
3 H 1.959708 -0.044327 -0.773283 -0.002981 0.033949 0.042842
4 H -0.743651 1.225526 1.153666 -0.054417 0.056783 -0.041030
5 H -1.744932 -0.251097 -1.223779 -0.105771 -0.017054 0.093102
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.3s
Starting SCF solution at 9.3s
Final RHF results
------------------
Total SCF energy = -39.333098782502
One-electron energy = -72.625563832149
Two-electron energy = 23.237906946054
Nuclear repulsion energy = 10.054558103593
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.734123 0.390624 -2.482015 0.109965 0.016467 -0.016761
2 H 0.273241 -0.091907 1.480603 0.082435 -0.061879 -0.035226
3 H 1.960158 -0.043770 -0.773475 0.002315 0.013213 0.020780
4 H -1.010491 0.733528 1.122669 -0.076031 0.046674 -0.069457
5 H -1.813940 -0.174157 -1.216842 -0.118683 -0.014475 0.100664
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.3s
Starting SCF solution at 9.3s
Final RHF results
------------------
Total SCF energy = -39.264813964797
One-electron energy = -70.780004579148
Two-electron energy = 22.378676372888
Nuclear repulsion energy = 9.136514241464
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.035171 -0.160726 -2.799735 0.102201 -0.009556 -0.068391
2 H 0.401325 0.007508 1.797375 0.114773 -0.021581 0.009312
3 H 1.960341 -0.043489 -0.773843 0.006209 0.002426 0.036859
4 H -1.249166 0.276113 1.127081 -0.115453 0.020259 -0.062100
5 H -1.965931 0.074361 -1.223207 -0.107731 0.008453 0.084320
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.4s
Starting SCF solution at 9.4s
Final RHF results
------------------
Total SCF energy = -39.150356723832
One-electron energy = -68.772739827456
Two-electron energy = 21.476331512050
Nuclear repulsion energy = 8.146051591574
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.311513 -0.516869 -3.026421 0.078079 -0.044627 -0.110667
2 H 0.475943 0.148659 2.119013 0.130857 0.019774 0.038104
3 H 1.960549 -0.043220 -0.774035 0.007240 0.016097 0.073969
4 H -1.436242 -0.097045 1.303099 -0.129652 -0.023718 -0.048136
5 H -2.223368 0.543878 -1.350078 -0.086525 0.032474 0.046730
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.4s
Starting SCF solution at 9.4s
Final RHF results
------------------
Total SCF energy = -39.065148155294
One-electron energy = -67.101903400605
Two-electron energy = 20.704997925839
Nuclear repulsion energy = 7.331757319473
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.710770 -0.750219 -3.253073 0.061102 -0.055941 -0.123230
2 H 0.365914 0.194061 2.514205 0.133725 0.032252 0.062996
3 H 1.976164 -0.029505 -0.839147 -0.001817 0.030921 0.099466
4 H -1.449108 -0.215790 1.538010 -0.130722 -0.035407 -0.066019
5 H -2.553365 0.831682 -1.575799 -0.062288 0.028175 0.026786
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.4s
Starting SCF solution at 9.4s
Final RHF results
------------------
Total SCF energy = -39.049999406045
One-electron energy = -66.467410550927
Two-electron energy = 20.372845509374
Nuclear repulsion energy = 7.044565635508
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.107296 -0.707618 -3.335364 0.058303 -0.041396 -0.110572
2 H 0.138959 -0.099699 2.945911 0.111658 -0.025867 0.093052
3 H 1.996231 -0.062467 -0.921532 -0.013296 0.025953 0.092540
4 H -1.355885 0.252033 1.633940 -0.107679 0.024576 -0.089439
5 H -2.723593 0.800693 -1.548791 -0.048986 0.016734 0.014418
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.5s
Starting SCF solution at 9.5s
Final RHF results
------------------
Total SCF energy = -38.945982579689
One-electron energy = -66.027080923126
Two-electron energy = 20.200539927258
Nuclear repulsion energy = 6.880558416179
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.374543 -0.689622 -3.381741 0.052996 -0.029110 -0.082089
2 H -0.021898 -0.271455 3.201863 0.064007 -0.082749 0.090166
3 H 2.012173 -0.113643 -1.098567 -0.017453 0.018432 0.066049
4 H -1.296522 1.290619 1.412276 -0.052105 0.089398 -0.065365
5 H -2.727331 0.799419 -1.545728 -0.047445 0.004029 -0.008761
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.5s
Starting SCF solution at 9.5s
Final RHF results
------------------
Total SCF energy = -38.893482671239
One-electron energy = -66.546102131620
Two-electron energy = 20.481962489980
Nuclear repulsion energy = 7.170656970401
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.326307 -0.518025 -3.243297 0.046428 -0.013345 -0.035604
2 H -0.013677 -0.314688 3.035899 0.028676 -0.074445 0.055616
3 H 1.996980 -0.131747 -1.094122 -0.010265 0.005436 0.017100
4 H -1.130341 2.062165 1.103891 -0.007230 0.101471 -0.016859
5 H -2.598902 0.652195 -1.432459 -0.057609 -0.019116 -0.020253
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.6s
Starting SCF solution at 9.6s
Final RHF results
------------------
Total SCF energy = -38.933762610460
One-electron energy = -67.797473291220
Two-electron energy = 21.109401167656
Nuclear repulsion energy = 7.754309513105
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.928939 -0.063346 -3.034206 0.065214 -0.008576 -0.015654
2 H -0.072397 -0.421271 2.511445 0.022955 -0.090393 0.041332
3 H 1.902054 -0.223968 -0.903655 -0.009028 0.004402 -0.008021
4 H -1.007634 2.174718 0.938118 -0.006136 0.117280 -0.024865
5 H -2.472944 0.527464 -1.323227 -0.073006 -0.022713 0.007209
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.6s
Starting SCF solution at 9.6s
Final RHF results
------------------
Total SCF energy = -39.018459008102
One-electron energy = -69.390344228293
Two-electron energy = 21.915808249361
Nuclear repulsion energy = 8.456076970831
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.289363 0.590681 -2.713537 0.095398 0.007607 -0.042578
2 H -0.172343 -0.426680 1.966115 0.025663 -0.121261 0.017381
3 H 1.824514 -0.270022 -0.763037 0.000810 0.002130 0.021180
4 H -0.971407 2.174164 0.885751 -0.019921 0.130628 -0.049935
5 H -2.388102 0.476183 -1.246529 -0.101951 -0.019104 0.053952
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.6s
Starting SCF solution at 9.6s
Final RHF results
------------------
Total SCF energy = -39.123448104300
One-electron energy = -71.478669824471
Two-electron energy = 22.979646723698
Nuclear repulsion energy = 9.375574996473
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.517890 1.207707 -2.110648 0.109469 0.054205 -0.140303
2 H -0.318523 -0.505739 1.446148 0.005784 -0.124052 0.017738
3 H 1.800219 -0.338187 -0.686471 0.050272 -0.016072 0.058266
4 H -0.971252 2.174357 0.885652 -0.045727 0.087263 -0.020892
5 H -2.341736 0.465861 -1.210972 -0.119798 -0.001344 0.085191
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.7s
Starting SCF solution at 9.7s
Final RHF results
------------------
Total SCF energy = -39.373549497441
One-electron energy = -75.019255633336
Two-electron energy = 24.481139965158
Nuclear repulsion energy = 11.164566170737
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.063213 1.329288 -1.335213 0.077231 0.099558 -0.205498
2 H -0.407661 -0.534842 1.097331 -0.020466 -0.038686 0.055560
3 H 1.787983 -0.334070 -0.681517 0.082565 -0.055847 0.024268
4 H -0.830815 2.211134 0.803712 -0.067887 -0.007230 0.065129
5 H -2.192683 0.351602 -1.165726 -0.071443 0.002204 0.060540
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.7s
Starting SCF solution at 9.7s
Final RHF results
------------------
Total SCF energy = -39.560429599816
One-electron energy = -78.199606034820
Two-electron energy = 25.778634540956
Nuclear repulsion energy = 12.860541894047
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.323076 1.158729 -0.852955 0.011904 0.158703 -0.178729
2 H -0.499405 -0.623139 1.184235 -0.007061 -0.062260 0.073624
3 H 1.473956 0.099019 -1.059788 0.010352 -0.038133 0.035679
4 H -0.630935 2.360278 0.741029 -0.021724 -0.051906 0.013824
5 H -2.128440 0.313549 -1.213004 0.006529 -0.006403 0.055601
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.8s
Starting SCF solution at 9.8s
Final RHF results
------------------
Total SCF energy = -39.726862606453
One-electron energy = -79.479159009899
Two-electron energy = 26.237225775124
Nuclear repulsion energy = 13.515070628323
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.487645 0.568222 -0.095473 -0.000000 -0.000000 0.000000
2 H -0.517129 -0.828328 1.401750 -0.000007 -0.000344 0.000369
3 H 1.229164 0.357764 -1.191455 0.000423 -0.000052 -0.000270
4 H -0.550698 2.445191 0.720563 -0.000016 0.000462 0.000201
5 H -2.111917 0.298263 -1.312751 -0.000400 -0.000066 -0.000300
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.8s
Starting SCF solution at 9.8s
Final RHF results
------------------
Total SCF energy = -39.726862800511
One-electron energy = -79.480321935405
Two-electron energy = 26.237721655718
Nuclear repulsion energy = 13.515737479176
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.8s
Starting SCF solution at 9.8s
Final RHF results
------------------
Total SCF energy = -39.414147278037
One-electron energy = -76.398074396987
Two-electron energy = 24.968103135738
Nuclear repulsion energy = 12.015823983212
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.9s
Starting SCF solution at 9.9s
Final RHF results
------------------
Total SCF energy = -39.223721443287
One-electron energy = -73.877208143633
Two-electron energy = 24.000535007740
Nuclear repulsion energy = 10.652951692607
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.9s
Starting SCF solution at 9.9s
Final RHF results
------------------
Total SCF energy = -39.247474694311
One-electron energy = -72.117776289885
Two-electron energy = 23.066673583543
Nuclear repulsion energy = 9.803628012032
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.9s
Starting SCF solution at 9.9s
Final RHF results
------------------
Total SCF energy = -39.408854189542
One-electron energy = -71.718067278388
Two-electron energy = 22.713356328597
Nuclear repulsion energy = 9.595856760248
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.0s
Starting SCF solution at 10.0s
Final RHF results
------------------
Total SCF energy = -39.400052896018
One-electron energy = -71.743951074849
Two-electron energy = 22.728395611093
Nuclear repulsion energy = 9.615502567739
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.0s
Starting SCF solution at 10.0s
Final RHF results
------------------
Total SCF energy = -39.227874290523
One-electron energy = -71.995362880437
Two-electron energy = 23.002785785293
Nuclear repulsion energy = 9.764702804620
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.0s
Starting SCF solution at 10.0s
Final RHF results
------------------
Total SCF energy = -39.191430541795
One-electron energy = -73.996224405154
Two-electron energy = 24.097694518289
Nuclear repulsion energy = 10.707099345069
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.1s
Starting SCF solution at 10.1s
Final RHF results
------------------
Total SCF energy = -39.349552340115
One-electron energy = -76.237092694120
Two-electron energy = 24.966247746504
Nuclear repulsion energy = 11.921292607501
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.1s
Starting SCF solution at 10.1s
Final RHF results
------------------
Total SCF energy = -39.412859691862
One-electron energy = -76.567478216025
Two-electron energy = 25.123547834791
Nuclear repulsion energy = 12.031070689371
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.1s
Starting SCF solution at 10.1s
Final RHF results
------------------
Total SCF energy = -39.367235384394
One-electron energy = -74.479278122991
Two-electron energy = 24.130988573098
Nuclear repulsion energy = 10.981054165500
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.1s
Starting SCF solution at 10.1s
Final RHF results
------------------
Total SCF energy = -39.345304569381
One-electron energy = -72.711626991755
Two-electron energy = 23.267543980627
Nuclear repulsion energy = 10.098778441746
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.2s
Starting SCF solution at 10.2s
Final RHF results
------------------
Total SCF energy = -39.278146024633
One-electron energy = -70.909233831614
Two-electron energy = 22.430689444959
Nuclear repulsion energy = 9.200398362022
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.2s
Starting SCF solution at 10.2s
Final RHF results
------------------
Total SCF energy = -39.165435621500
One-electron energy = -68.930583563294
Two-electron energy = 21.540796763718
Nuclear repulsion energy = 8.224351178076
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.2s
Starting SCF solution at 10.2s
Final RHF results
------------------
Total SCF energy = -39.081744784856
One-electron energy = -67.257363814054
Two-electron energy = 20.765644629927
Nuclear repulsion energy = 7.409974399271
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.2s
Starting SCF solution at 10.3s
Final RHF results
------------------
Total SCF energy = -39.064103918338
One-electron energy = -66.606517566158
Two-electron energy = 20.427142329038
Nuclear repulsion energy = 7.115271318782
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.3s
Starting SCF solution at 10.3s
Final RHF results
------------------
Total SCF energy = -38.956312216224
One-electron energy = -66.138043195992
Two-electron energy = 20.246781634248
Nuclear repulsion energy = 6.934949345521
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.3s
Starting SCF solution at 10.3s
Final RHF results
------------------
Total SCF energy = -38.899134080373
One-electron energy = -66.610570937937
Two-electron energy = 20.509010722766
Nuclear repulsion energy = 7.202426134797
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.3s
Starting SCF solution at 10.3s
Final RHF results
------------------
Total SCF energy = -38.940915961838
One-electron energy = -67.850399791379
Two-electron energy = 21.131854357038
Nuclear repulsion energy = 7.777629472503
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.4s
Starting SCF solution at 10.4s
Final RHF results
------------------
Total SCF energy = -39.030748451680
One-electron energy = -69.487967259885
Two-electron energy = 21.955406347136
Nuclear repulsion energy = 8.501812461069
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.4s
Starting SCF solution at 10.4s
Final RHF results
------------------
Total SCF energy = -39.141135118385
One-electron energy = -71.693256569398
Two-electron energy = 23.068507481483
Nuclear repulsion energy = 9.483613969530
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.4s
Starting SCF solution at 10.4s
Final RHF results
------------------
Total SCF energy = -39.391622904094
One-electron energy = -75.345619642389
Two-electron energy = 24.620921324655
Nuclear repulsion energy = 11.333075413641
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.4s
Starting SCF solution at 10.5s
Final RHF results
------------------
Total SCF energy = -39.575665471055
One-electron energy = -78.384243742168
Two-electron energy = 25.854675466478
Nuclear repulsion energy = 12.953902804636
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.5s
Starting SCF solution at 10.5s
Final RHF results
------------------
Total SCF energy = -39.726862800125
One-electron energy = -79.480317389180
Two-electron energy = 26.237718506226
Nuclear repulsion energy = 13.515736082829
Time for solution = 0.0s
@ 6 0.140008 -39.7268626 -39.2648140 -39.7268626 -38.8934827
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.5s
Starting SCF solution at 10.5s
Final RHF results
------------------
Total SCF energy = -39.726863266036
One-electron energy = -79.483797615814
Two-electron energy = 26.239199933260
Nuclear repulsion energy = 13.517734416518
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000000 0.000000 0.000001 0.000001 0.000000
2 H -0.000000 0.000001 2.047254 -0.000000 0.000000 0.000313
3 H 1.930169 -0.000002 -0.682418 0.000295 -0.000000 -0.000104
4 H -0.965087 -1.671575 -0.682418 -0.000148 -0.000256 -0.000105
5 H -0.965084 1.671576 -0.682418 -0.000148 0.000256 -0.000104
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.6s
Starting SCF solution at 10.6s
Final RHF results
------------------
Total SCF energy = -39.429038531203
One-electron energy = -76.654174837373
Two-electron energy = 25.070358866679
Nuclear repulsion energy = 12.154777439491
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.016415 0.017339 -1.329385 0.007578 0.015345 -0.169510
2 H -0.039962 -0.143312 2.407261 -0.001822 -0.005256 0.100621
3 H 1.943463 -0.000681 -0.682333 -0.025706 -0.001486 0.021611
4 H -0.966999 -1.662265 -0.676733 0.008368 0.016398 0.026309
5 H -0.965502 1.671261 -0.682757 0.011581 -0.025001 0.020968
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.6s
Starting SCF solution at 10.6s
Final RHF results
------------------
Total SCF energy = -39.263156423221
One-electron energy = -74.504245113128
Two-electron energy = 24.234119415351
Nuclear repulsion energy = 11.006969274556
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.174358 0.207460 -1.874368 0.045432 0.097461 -0.177028
2 H -0.219242 -0.660403 2.963642 0.001948 -0.000684 0.075761
3 H 1.920527 0.012422 -0.687781 -0.021861 -0.020801 0.031199
4 H -0.942591 -1.554739 -0.480432 -0.024812 -0.027783 0.046550
5 H -0.870244 1.589941 -0.740662 -0.000707 -0.048193 0.023518
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.6s
Starting SCF solution at 10.6s
Final RHF results
------------------
Total SCF energy = -39.261251959609
One-electron energy = -72.830475509665
Two-electron energy = 23.411534237050
Nuclear repulsion energy = 10.157689313006
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.384156 0.532254 -2.221869 -0.033746 0.017300 -0.038866
2 H -0.224668 -0.777020 3.076125 0.041593 0.031430 0.140611
3 H 1.918345 0.013193 -0.687578 0.007757 -0.018846 0.048469
4 H -0.895408 -1.207972 0.424755 -0.022857 -0.001426 -0.165591
5 H -0.836121 1.524552 -0.828261 0.007254 -0.028457 0.015377
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.7s
Starting SCF solution at 10.7s
Final RHF results
------------------
Total SCF energy = -39.419188487644
One-electron energy = -72.176911491494
Two-electron energy = 22.924449995129
Nuclear repulsion energy = 9.833273008721
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.553563 0.710177 -2.414663 -0.048194 0.021171 -0.052890
2 H -0.222337 -0.804171 3.097582 0.046452 -0.003068 0.131218
3 H 1.918044 0.013101 -0.687663 0.017148 -0.016312 0.064136
4 H -0.775667 -0.717642 1.345778 -0.038441 0.014006 -0.155540
5 H -0.927036 1.244103 -1.026412 0.023035 -0.015797 0.013075
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.7s
Starting SCF solution at 10.7s
Final RHF results
------------------
Total SCF energy = -39.443307872899
One-electron energy = -72.149572280983
Two-electron energy = 22.872311414021
Nuclear repulsion energy = 9.833952994064
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.605023 0.750123 -2.447269 -0.056149 0.024008 -0.052167
2 H -0.223937 -0.841785 3.130724 0.033373 -0.053138 0.092010
3 H 1.917542 0.013053 -0.687835 0.013359 -0.023100 0.064134
4 H -0.670693 -0.071457 1.725734 -0.028164 0.057631 -0.114133
5 H -1.074807 0.460810 -1.268040 0.037581 -0.005402 0.010156
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.8s
Starting SCF solution at 10.8s
Final RHF results
------------------
Total SCF energy = -39.305469367193
One-electron energy = -72.254549926419
Two-electron energy = 23.055347498351
Nuclear repulsion energy = 9.893733060875
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.579915 0.793365 -2.394700 -0.039621 0.025163 -0.038819
2 H -0.223859 -0.841845 3.130924 0.019630 -0.112955 0.113366
3 H 1.935405 -0.070411 -0.798368 0.008496 -0.022495 0.053504
4 H -0.487977 0.830857 1.286363 -0.010846 0.109559 -0.151251
5 H -1.102202 -0.016525 -1.419658 0.022341 0.000728 0.023200
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.8s
Starting SCF solution at 10.8s
Final RHF results
------------------
Total SCF energy = -39.201514925564
One-electron energy = -73.841355316642
Two-electron energy = 24.008419882531
Nuclear repulsion energy = 10.631420508548
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.434212 0.923192 -1.975873 -0.017103 -0.010065 -0.078201
2 H -0.161843 -0.878205 2.971787 0.007244 -0.089583 0.077214
3 H 1.935298 -0.070451 -0.798329 -0.005163 0.012180 0.045681
4 H -0.394746 1.493192 0.780555 -0.005080 0.043684 -0.086039
5 H -1.148719 -0.222173 -1.345791 0.020102 0.043783 0.041345
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.8s
Starting SCF solution at 10.8s
Final RHF results
------------------
Total SCF energy = -39.324412160311
One-electron energy = -75.813428789482
Two-electron energy = 24.784134042770
Nuclear repulsion energy = 11.704882586400
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.310318 1.011122 -1.507553 0.028428 0.026635 -0.179395
2 H -0.101898 -1.007315 2.227913 -0.006066 -0.047383 0.069070
3 H 1.945199 -0.072890 -0.794214 -0.022628 0.006568 0.028350
4 H -0.380664 1.749242 0.518017 -0.026937 -0.031168 0.024610
5 H -1.233555 -0.279026 -1.299086 0.027203 0.045348 0.057366
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.9s
Starting SCF solution at 10.9s
Final RHF results
------------------
Total SCF energy = -39.434632243515
One-electron energy = -77.083653321055
Two-electron energy = 25.335585653601
Nuclear repulsion energy = 12.313435423938
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.331068 0.970231 -1.443812 0.050898 0.062370 -0.170987
2 H 0.049841 -0.482531 1.287653 -0.004841 -0.040578 0.057719
3 H 2.050216 -0.102835 -0.819209 -0.004740 -0.001816 0.033435
4 H -0.383875 1.753414 0.521886 -0.028960 -0.038016 0.018317
5 H -1.337203 -0.319387 -1.333680 -0.012356 0.018040 0.061515
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.9s
Starting SCF solution at 10.9s
Final RHF results
------------------
Total SCF energy = -39.398308105011
One-electron energy = -75.277634276741
Two-electron energy = 24.490952701234
Nuclear repulsion energy = 11.388373470496
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.422878 0.935699 -1.761317 0.072256 0.022983 -0.058441
2 H 0.155072 -0.297286 1.183077 0.037047 -0.081233 -0.032745
3 H 2.051942 -0.102320 -0.817623 0.005596 0.025948 0.048690
4 H -0.595669 1.134424 1.119279 -0.037940 0.036496 -0.034635
5 H -1.531861 -0.286724 -1.339329 -0.076958 -0.004193 0.077131
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.0s
Starting SCF solution at 11.0s
Final RHF results
------------------
Total SCF energy = -39.382420425235
One-electron energy = -73.439752550530
Two-electron energy = 23.577274344233
Nuclear repulsion energy = 10.480057781062
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.688719 0.466262 -2.371531 0.091910 0.010931 -0.004432
2 H 0.272436 -0.120035 1.423863 0.037368 -0.036338 -0.045457
3 H 2.052137 -0.102125 -0.817809 0.006613 0.018877 0.023959
4 H -0.808545 0.736234 1.160258 -0.026393 0.017416 -0.058089
5 H -1.613367 -0.197146 -1.332791 -0.109498 -0.010886 0.084018
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.0s
Starting SCF solution at 11.0s
Final RHF results
------------------
Total SCF energy = -39.334582477897
One-electron energy = -71.685508493290
Two-electron energy = 22.759145438298
Nuclear repulsion energy = 9.591780577095
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.998865 -0.091574 -2.713130 0.114195 -0.004736 -0.044976
2 H 0.375744 -0.003654 1.710425 0.081462 -0.024055 -0.008602
3 H 2.052298 -0.101932 -0.817953 0.001885 0.001661 0.021738
4 H -1.021821 0.353597 1.144450 -0.078368 0.020048 -0.061094
5 H -1.747831 0.038303 -1.327216 -0.119174 0.007083 0.092935
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.1s
Starting SCF solution at 11.1s
Final RHF results
------------------
Total SCF energy = -39.234338114764
One-electron energy = -69.787295815017
Two-electron energy = 21.900598708684
Nuclear repulsion energy = 8.652358991570
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.308662 -0.481442 -2.896594 0.103035 -0.036858 -0.075233
2 H 0.430399 0.115672 2.018642 0.120314 0.009888 0.029525
3 H 2.053734 -0.100652 -0.820507 -0.000453 0.006807 0.039542
4 H -1.220641 -0.001341 1.282153 -0.119202 -0.011156 -0.058390
5 H -1.991603 0.417326 -1.410007 -0.103694 0.031319 0.064555
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.1s
Starting SCF solution at 11.1s
Final RHF results
------------------
Total SCF energy = -39.143741154948
One-electron energy = -68.051173102954
Two-electron energy = 21.095397776574
Nuclear repulsion energy = 7.812034171432
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.712969 -0.737353 -3.105900 0.077841 -0.048128 -0.085297
2 H 0.350106 0.201112 2.363290 0.121879 0.027613 0.053287
3 H 2.079835 -0.084812 -0.904656 -0.004107 0.018647 0.059440
4 H -1.263308 -0.142738 1.503468 -0.119819 -0.029351 -0.063117
5 H -2.320400 0.711467 -1.626198 -0.075794 0.031219 0.035687
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.1s
Starting SCF solution at 11.1s
Final RHF results
------------------
Total SCF energy = -39.108771989378
One-electron energy = -67.145065052860
Two-electron energy = 20.643371295080
Nuclear repulsion energy = 7.392921768401
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.162246 -0.708314 -3.224205 0.065049 -0.033627 -0.075518
2 H 0.108650 -0.105409 2.789442 0.098006 -0.014115 0.078376
3 H 2.105781 -0.108647 -0.976063 -0.011798 0.016320 0.056433
4 H -1.230366 0.095947 1.637838 -0.095711 0.013430 -0.079827
5 H -2.559146 0.686577 -1.643976 -0.055546 0.017991 0.020537
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.2s
Starting SCF solution at 11.2s
Final RHF results
------------------
Total SCF energy = -39.005933162335
One-electron energy = -66.565874603689
Two-electron energy = 20.419646423985
Nuclear repulsion energy = 7.140295017369
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.487481 -0.678970 -3.276276 0.055596 -0.021848 -0.050446
2 H -0.047406 -0.286346 3.063034 0.074814 -0.083809 0.101242
3 H 2.146006 -0.154168 -1.105336 -0.013773 0.010051 0.034236
4 H -1.225342 0.983791 1.439815 -0.068149 0.087175 -0.087901
5 H -2.568990 0.684409 -1.637834 -0.048487 0.008430 0.002869
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.2s
Starting SCF solution at 11.2s
Final RHF results
------------------
Total SCF energy = -38.918548530843
One-electron energy = -66.870675513733
Two-electron energy = 20.622173697717
Nuclear repulsion energy = 7.329953285174
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.438008 -0.552569 -3.186314 0.048839 -0.010399 -0.015487
2 H -0.026859 -0.326613 2.923901 0.032008 -0.080400 0.061638
3 H 2.112561 -0.201189 -1.087687 -0.008198 0.001942 -0.003141
4 H -1.087934 1.895650 1.029076 -0.013918 0.105092 -0.027338
5 H -2.434460 0.540191 -1.520203 -0.058731 -0.016235 -0.015672
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.3s
Starting SCF solution at 11.3s
Final RHF results
------------------
Total SCF energy = -38.964175070778
One-electron energy = -68.031528959094
Two-electron energy = 21.209239644743
Nuclear repulsion energy = 7.858114243573
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.016788 -0.118036 -2.999932 0.072886 -0.009119 -0.014010
2 H -0.071306 -0.426825 2.443312 0.028236 -0.098740 0.047118
3 H 2.007236 -0.288824 -0.876932 -0.010303 0.004644 -0.009652
4 H -0.979170 1.984578 0.898079 -0.014652 0.121383 -0.036903
5 H -2.313332 0.421461 -1.415631 -0.076167 -0.018168 0.013447
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.3s
Starting SCF solution at 11.3s
Final RHF results
------------------
Total SCF energy = -39.065681333661
One-electron energy = -69.731659233410
Two-electron energy = 22.047141571357
Nuclear repulsion energy = 8.618836328392
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.349387 0.488261 -2.679075 0.107616 0.004336 -0.032150
2 H -0.157220 -0.389782 1.959009 0.035544 -0.132147 0.025452
3 H 1.916713 -0.313596 -0.751248 -0.002491 0.006180 0.012537
4 H -0.952105 1.983681 0.875224 -0.030417 0.135078 -0.065819
5 H -2.223313 0.357146 -1.354991 -0.110253 -0.013447 0.059980
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.4s
Starting SCF solution at 11.4s
Final RHF results
------------------
Total SCF energy = -39.178077310975
One-electron energy = -72.117371473366
Two-electron energy = 23.234105829204
Nuclear repulsion energy = 9.705188333187
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.594903 1.035842 -2.094406 0.115925 0.033228 -0.111312
2 H -0.184886 -0.466533 1.467456 0.022498 -0.136235 0.015223
3 H 1.904513 -0.313667 -0.740377 0.039456 0.003571 0.050608
4 H -0.921618 1.995591 0.856110 -0.052123 0.097307 -0.038724
5 H -2.141695 0.283699 -1.322479 -0.125757 0.002129 0.084205
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.4s
Starting SCF solution at 11.4s
Final RHF results
------------------
Total SCF energy = -39.405643415205
One-electron energy = -75.662095577856
Two-electron energy = 24.758390614518
Nuclear repulsion energy = 11.498061548133
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.061654 1.154031 -1.338606 0.082527 0.085340 -0.210655
2 H -0.230957 -0.583366 1.072377 -0.012269 -0.038515 0.055226
3 H 1.881792 -0.306385 -0.730507 0.066659 -0.044287 0.031269
4 H -0.755065 2.085114 0.732270 -0.069075 -0.009290 0.064340
5 H -2.018553 0.202593 -1.277618 -0.067843 0.006751 0.059821
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.4s
Starting SCF solution at 11.4s
Final RHF results
------------------
Total SCF energy = -39.608097348390
One-electron energy = -78.750408125629
Two-electron energy = 26.008414263209
Nuclear repulsion energy = 13.133896514031
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.166695 0.965410 -0.809976 0.020496 0.146388 -0.184102
2 H -0.278378 -0.616596 1.090558 -0.002860 -0.050735 0.063994
3 H 1.661095 0.060108 -1.110637 0.002031 -0.036197 0.042535
4 H -0.510376 2.323615 0.641816 -0.021050 -0.050478 0.021737
5 H -1.964851 0.172442 -1.291586 0.001383 -0.008979 0.055836
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.5s
Starting SCF solution at 11.5s
Final RHF results
------------------
Total SCF energy = -39.726863264925
One-electron energy = -79.483790400322
Two-electron energy = 26.239194295803
Nuclear repulsion energy = 13.517732839594
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.323843 0.510804 -0.165352 -0.000000 -0.000002 0.000003
2 H -0.281814 -0.861578 1.353217 0.000010 -0.000210 0.000231
3 H 1.385614 0.347779 -1.279995 0.000260 -0.000022 -0.000174
4 H -0.447765 2.396449 0.622198 -0.000020 0.000288 0.000121
5 H -1.951408 0.160565 -1.356828 -0.000250 -0.000054 -0.000181
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.5s
Starting SCF solution at 11.5s
Final RHF results
------------------
Total SCF energy = -39.726863340663
One-electron energy = -79.484519546634
Two-electron energy = 26.239508154780
Nuclear repulsion energy = 13.518148051190
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.6s
Starting SCF solution at 11.6s
Final RHF results
------------------
Total SCF energy = -39.437640795953
One-electron energy = -76.762546969134
Two-electron energy = 25.114307289890
Nuclear repulsion energy = 12.210598883291
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.6s
Starting SCF solution at 11.6s
Final RHF results
------------------
Total SCF energy = -39.274416262624
One-electron energy = -74.662209252145
Two-electron energy = 24.292142734061
Nuclear repulsion energy = 11.095650255460
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.6s
Starting SCF solution at 11.6s
Final RHF results
------------------
Total SCF energy = -39.272724303356
One-electron energy = -72.878432070992
Two-electron energy = 23.423707031051
Nuclear repulsion energy = 10.182000736586
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.6s
Starting SCF solution at 11.6s
Final RHF results
------------------
Total SCF energy = -39.430128938986
One-electron energy = -72.256046998413
Two-electron energy = 22.950853505566
Nuclear repulsion energy = 9.875064553860
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.7s
Starting SCF solution at 11.7s
Final RHF results
------------------
Total SCF energy = -39.451386523380
One-electron energy = -72.217240939526
Two-electron energy = 22.894793897264
Nuclear repulsion energy = 9.871060518882
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.7s
Starting SCF solution at 11.7s
Final RHF results
------------------
Total SCF energy = -39.319260096271
One-electron energy = -72.316330814271
Two-electron energy = 23.075117959490
Nuclear repulsion energy = 9.921952758510
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.7s
Starting SCF solution at 11.7s
Final RHF results
------------------
Total SCF energy = -39.208753378574
One-electron energy = -73.876949458558
Two-electron energy = 24.018068426866
Nuclear repulsion energy = 10.650127653117
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.8s
Starting SCF solution at 11.8s
Final RHF results
------------------
Total SCF energy = -39.334353523297
One-electron energy = -75.942551977235
Two-electron energy = 24.831628434988
Nuclear repulsion energy = 11.776570018949
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.8s
Starting SCF solution at 11.8s
Final RHF results
------------------
Total SCF energy = -39.444301304599
One-electron energy = -77.280741884922
Two-electron energy = 25.417707429930
Nuclear repulsion energy = 12.418733150393
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.8s
Starting SCF solution at 11.8s
Final RHF results
------------------
Total SCF energy = -39.405484270308
One-electron energy = -75.382391815644
Two-electron energy = 24.530599801294
Nuclear repulsion energy = 11.446307744042
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.8s
Starting SCF solution at 11.8s
Final RHF results
------------------
Total SCF energy = -39.389790829684
One-electron energy = -73.501674266304
Two-electron energy = 23.599366683437
Nuclear repulsion energy = 10.512516753183
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.9s
Starting SCF solution at 11.9s
Final RHF results
------------------
Total SCF energy = -39.345625688677
One-electron energy = -71.794068273950
Two-electron energy = 22.802162649743
Nuclear repulsion energy = 9.646279935530
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.9s
Starting SCF solution at 11.9s
Final RHF results
------------------
Total SCF energy = -39.247921559114
One-electron energy = -69.922840735717
Two-electron energy = 21.954918425326
Nuclear repulsion energy = 8.720000751278
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.9s
Starting SCF solution at 11.9s
Final RHF results
------------------
Total SCF energy = -39.156567532738
One-electron energy = -68.185440891434
Two-electron energy = 21.147080102610
Nuclear repulsion energy = 7.881793256086
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.0s
Starting SCF solution at 12.0s
Final RHF results
------------------
Total SCF energy = -39.118539362379
One-electron energy = -67.259893300385
Two-electron energy = 20.686922385511
Nuclear repulsion energy = 7.454431552495
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.0s
Starting SCF solution at 12.0s
Final RHF results
------------------
Total SCF energy = -39.016505966697
One-electron energy = -66.658532050659
Two-electron energy = 20.457172196326
Nuclear repulsion energy = 7.184853887637
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.0s
Starting SCF solution at 12.0s
Final RHF results
------------------
Total SCF energy = -38.924602598153
One-electron energy = -66.919622248337
Two-electron energy = 20.642713805323
Nuclear repulsion energy = 7.352305844861
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.0s
Starting SCF solution at 12.0s
Final RHF results
------------------
Total SCF energy = -38.972502880474
One-electron energy = -68.087838207132
Two-electron energy = 21.232818078052
Nuclear repulsion energy = 7.882517248606
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.1s
Starting SCF solution at 12.1s
Final RHF results
------------------
Total SCF energy = -39.080179669854
One-electron energy = -69.826976117399
Two-electron energy = 22.084769538525
Nuclear repulsion energy = 8.662026909020
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.1s
Starting SCF solution at 12.1s
Final RHF results
------------------
Total SCF energy = -39.195472769424
One-electron energy = -72.311095903978
Two-electron energy = 23.313393979526
Nuclear repulsion energy = 9.802229155028
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.1s
Starting SCF solution at 12.1s
Final RHF results
------------------
Total SCF energy = -39.423026632364
One-electron energy = -75.982097347893
Two-electron energy = 24.894490488324
Nuclear repulsion energy = 11.664580227205
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.2s
Starting SCF solution at 12.2s
Final RHF results
------------------
Total SCF energy = -39.622340983106
One-electron energy = -78.909846368128
Two-electron energy = 26.072023249489
Nuclear repulsion energy = 13.215482135533
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.2s
Starting SCF solution at 12.2s
Final RHF results
------------------
Total SCF energy = -39.726863339760
One-electron energy = -79.484504169466
Two-electron energy = 26.239494246339
Nuclear repulsion energy = 13.518146583367
Time for solution = 0.0s
@ 7 0.145451 -39.7268633 -39.3345825 -39.7268633 -38.9185485
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.2s
Starting SCF solution at 12.2s
Final RHF results
------------------
Total SCF energy = -39.726863340796
One-electron energy = -79.484517497403
Two-electron energy = 26.239506105417
Nuclear repulsion energy = 13.518148051190
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
2 H -0.000000 0.000001 2.047191 -0.000000 0.000000 0.000283
3 H 1.930110 -0.000002 -0.682397 0.000267 -0.000000 -0.000094
4 H -0.965058 -1.671524 -0.682397 -0.000134 -0.000232 -0.000095
5 H -0.965054 1.671525 -0.682397 -0.000134 0.000231 -0.000095
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.3s
Starting SCF solution at 12.3s
Final RHF results
------------------
Total SCF energy = -39.450531128144
One-electron energy = -76.927790131345
Two-electron energy = 25.179847053101
Nuclear repulsion energy = 12.297411950100
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.022277 0.011928 -1.224988 0.007800 0.013884 -0.178916
2 H -0.060019 -0.200029 2.383038 -0.003209 -0.008434 0.107529
3 H 1.962420 0.001600 -0.684000 -0.029615 -0.001138 0.022325
4 H -0.965451 -1.671836 -0.681905 0.011888 0.023210 0.027451
5 H -0.969704 1.678560 -0.687819 0.013136 -0.027522 0.021611
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.3s
Starting SCF solution at 12.3s
Final RHF results
------------------
Total SCF energy = -39.300059310096
One-electron energy = -75.058507276516
Two-electron energy = 24.440605643569
Nuclear repulsion energy = 11.317842322851
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.136728 0.141050 -1.730231 0.047858 0.082758 -0.157318
2 H -0.238264 -0.704968 2.918273 -0.000339 -0.005216 0.075339
3 H 1.924220 0.023505 -0.691659 -0.031057 -0.014644 0.020844
4 H -0.929357 -1.535727 -0.471993 -0.019428 -0.017619 0.041466
5 H -0.886135 1.611918 -0.732766 0.002966 -0.045279 0.019668
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.3s
Starting SCF solution at 12.3s
Final RHF results
------------------
Total SCF energy = -39.283602854258
One-electron energy = -73.345280146305
Two-electron energy = 23.651206865909
Nuclear repulsion energy = 10.410470426138
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.371340 0.473283 -2.094884 -0.006884 0.016382 -0.013321
2 H -0.252854 -0.778652 2.988894 0.041281 0.034427 0.143858
3 H 1.913075 0.027628 -0.693786 -0.012796 -0.017327 0.021811
4 H -0.889103 -1.239451 0.444607 -0.022141 -0.002853 -0.163901
5 H -0.841364 1.570529 -0.791678 0.000540 -0.030628 0.011553
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.4s
Starting SCF solution at 12.4s
Final RHF results
------------------
Total SCF energy = -39.438039351206
One-electron energy = -72.604950730801
Two-electron energy = 23.107841115868
Nuclear repulsion energy = 10.059070263726
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.576877 0.702128 -2.289092 -0.024287 0.008966 -0.020776
2 H -0.261513 -0.810588 3.022431 0.041768 0.003376 0.120248
3 H 1.913078 0.027792 -0.694014 0.000687 -0.007285 0.033700
4 H -0.771458 -0.796077 1.347432 -0.033280 0.009046 -0.144953
5 H -0.901107 1.353806 -0.943648 0.015113 -0.014103 0.011781
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.4s
Starting SCF solution at 12.4s
Final RHF results
------------------
Total SCF energy = -39.469205930208
One-electron energy = -72.526872787826
Two-electron energy = 23.006993517653
Nuclear repulsion energy = 10.050673339965
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.661564 0.770925 -2.345656 -0.032988 0.013492 -0.024932
2 H -0.271193 -0.859646 3.063849 0.018773 -0.024406 0.046978
3 H 1.912560 0.027895 -0.694528 -0.001442 -0.011777 0.036074
4 H -0.671553 -0.243593 1.790857 -0.014075 0.029811 -0.067367
5 H -1.064185 0.630980 -1.195109 0.029732 -0.007120 0.009247
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.5s
Starting SCF solution at 12.5s
Final RHF results
------------------
Total SCF energy = -39.375196532359
One-electron energy = -72.522931206857
Two-electron energy = 23.126356839730
Nuclear repulsion energy = 10.021377834768
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.643662 0.875199 -2.265167 -0.020466 0.013084 -0.016537
2 H -0.274663 -0.863790 3.069731 0.020566 -0.114960 0.109849
3 H 1.936588 0.001872 -0.746251 -0.004429 -0.012268 0.030336
4 H -0.513612 0.606510 1.535948 -0.012789 0.115439 -0.143624
5 H -1.100634 0.106305 -1.368652 0.017118 -0.001295 0.019975
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.5s
Starting SCF solution at 12.5s
Final RHF results
------------------
Total SCF energy = -39.241686115425
One-electron energy = -73.733027810046
Two-electron energy = 23.893602436636
Nuclear repulsion energy = 10.597739257985
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.480647 1.014887 -1.878817 -0.006548 -0.014026 -0.031586
2 H -0.230027 -0.903102 2.953277 0.010863 -0.109994 0.083739
3 H 1.936713 0.001742 -0.746009 -0.014563 0.014347 0.028322
4 H -0.450212 1.314069 1.053160 -0.003624 0.080573 -0.114881
5 H -1.147220 -0.149162 -1.353535 0.013872 0.029099 0.034406
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.6s
Starting SCF solution at 12.6s
Final RHF results
------------------
Total SCF energy = -39.317937148052
One-electron energy = -75.636915374281
Two-electron energy = 24.705744331393
Nuclear repulsion energy = 11.613233894837
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.333945 1.080100 -1.408402 0.041119 0.016073 -0.176286
2 H -0.166058 -0.997967 2.389264 -0.005082 -0.053782 0.067595
3 H 1.950267 -0.002223 -0.739596 -0.030666 0.014974 0.028129
4 H -0.396298 1.691786 0.725662 -0.026925 -0.019120 0.022473
5 H -1.228389 -0.201227 -1.326136 0.021555 0.041856 0.058089
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.6s
Starting SCF solution at 12.6s
Final RHF results
------------------
Total SCF energy = -39.458865246473
One-electron energy = -77.593067621977
Two-electron energy = 25.540049305221
Nuclear repulsion energy = 12.594153070282
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.295852 1.011731 -1.147276 0.030005 0.085489 -0.152821
2 H 0.005275 -0.672462 1.399146 -0.007316 -0.040486 0.064712
3 H 2.049277 -0.037399 -0.731308 -0.011620 -0.008593 0.030553
4 H -0.397184 1.696562 0.727898 -0.016730 -0.054261 0.000964
5 H -1.295903 -0.254384 -1.349766 0.005661 0.017851 0.056593
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.6s
Starting SCF solution at 12.6s
Final RHF results
------------------
Total SCF energy = -39.423028163105
One-electron energy = -75.952757660271
Two-electron energy = 24.784872392254
Nuclear repulsion energy = 11.744857104912
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.355375 1.043512 -1.425906 0.038847 0.016727 -0.057886
2 H 0.101079 -0.480183 1.284633 0.028172 -0.059650 -0.027995
3 H 2.063319 -0.039659 -0.712156 0.007399 0.015780 0.049261
4 H -0.594956 0.950926 1.300744 -0.027270 0.021896 -0.027491
5 H -1.421682 -0.237607 -1.344480 -0.047149 0.005247 0.064112
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.7s
Starting SCF solution at 12.7s
Final RHF results
------------------
Total SCF energy = -39.409856031025
One-electron energy = -74.024542137635
Two-electron energy = 23.826175707825
Nuclear repulsion energy = 10.788510398785
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.602055 0.677388 -2.118460 0.058427 0.001454 0.005149
2 H 0.212587 -0.281154 1.514648 0.014056 -0.012544 -0.047379
3 H 2.063972 -0.039180 -0.712225 0.011485 0.019305 0.030905
4 H -0.796309 0.588029 1.350323 0.001257 0.000168 -0.050199
5 H -1.488978 -0.169989 -1.339383 -0.085226 -0.008382 0.061523
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.7s
Starting SCF solution at 12.7s
Final RHF results
------------------
Total SCF energy = -39.382635399324
One-electron energy = -72.343318116608
Two-electron energy = 23.031741674196
Nuclear repulsion energy = 9.928941043088
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.890382 0.143454 -2.514033 0.106337 0.001265 -0.032508
2 H 0.313498 -0.095105 1.811438 0.033386 -0.010851 -0.028316
3 H 2.064058 -0.038917 -0.712425 0.005083 0.000988 0.019694
4 H -0.932460 0.304716 1.339726 -0.026478 0.010012 -0.044736
5 H -1.624325 0.093704 -1.276271 -0.118327 -0.001414 0.085866
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.8s
Starting SCF solution at 12.8s
Final RHF results
------------------
Total SCF energy = -39.295471217514
One-electron energy = -70.478808039763
Two-electron energy = 22.181815196543
Nuclear repulsion energy = 9.001521625706
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.222699 -0.263195 -2.705857 0.119192 -0.029238 -0.057332
2 H 0.338926 0.023120 2.109761 0.088976 0.004806 0.015083
3 H 2.067906 -0.034802 -0.717475 -0.004929 0.001149 0.020333
4 H -1.104173 -0.023293 1.448537 -0.086877 -0.003402 -0.052483
5 H -1.877102 0.437946 -1.310254 -0.116361 0.026685 0.074398
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.8s
Starting SCF solution at 12.8s
Final RHF results
------------------
Total SCF energy = -39.199614252822
One-electron energy = -68.741430089681
Two-electron energy = 21.370043606748
Nuclear repulsion energy = 8.171772230111
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.652543 -0.507622 -2.923465 0.095110 -0.037064 -0.055235
2 H 0.267425 0.100787 2.414269 0.093119 0.019456 0.038211
3 H 2.103853 -0.012531 -0.822526 -0.008687 0.006651 0.025687
4 H -1.149351 -0.166469 1.639152 -0.091493 -0.019545 -0.052539
5 H -2.213119 0.721688 -1.502881 -0.088048 0.030502 0.043877
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.9s
Starting SCF solution at 12.9s
Final RHF results
------------------
Total SCF energy = -39.145284924773
One-electron energy = -67.639467522164
Two-electron energy = 20.831451936457
Nuclear repulsion energy = 7.662730660934
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.152764 -0.495376 -3.082805 0.071044 -0.023298 -0.044218
2 H 0.046349 -0.197866 2.801466 0.068536 -0.010188 0.052626
3 H 2.146454 -0.030021 -0.918907 -0.011219 0.006177 0.023091
4 H -1.140530 -0.006053 1.783682 -0.067080 0.010149 -0.056677
5 H -2.485798 0.711300 -1.553780 -0.061282 0.017160 0.025178
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.9s
Starting SCF solution at 12.9s
Final RHF results
------------------
Total SCF energy = -39.046781770797
One-electron energy = -66.943579334543
Two-electron energy = 20.571254424906
Nuclear repulsion energy = 7.325543138840
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.503974 -0.447397 -3.147256 0.056969 -0.014332 -0.025462
2 H -0.116764 -0.387284 3.054264 0.075942 -0.087796 0.098049
3 H 2.186828 -0.068113 -1.024162 -0.010630 0.003151 0.008105
4 H -1.186981 0.813300 1.629117 -0.071891 0.089863 -0.091556
5 H -2.508498 0.706859 -1.538115 -0.050390 0.009114 0.010864
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.0s
Starting SCF solution at 13.0s
Final RHF results
------------------
Total SCF energy = -38.947973752843
One-electron energy = -67.179897115038
Two-electron energy = 20.759062829116
Nuclear repulsion energy = 7.472860533079
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.425368 -0.331808 -3.072708 0.054562 -0.009121 -0.007098
2 H -0.079733 -0.434872 2.885870 0.036945 -0.091398 0.063062
3 H 2.140508 -0.145409 -0.973199 -0.008219 0.001395 -0.012926
4 H -1.099874 1.724250 1.184079 -0.022529 0.111257 -0.034918
5 H -2.350536 0.557629 -1.436683 -0.060759 -0.012132 -0.008120
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.0s
Starting SCF solution at 13.0s
Final RHF results
------------------
Total SCF energy = -39.005429642274
One-electron energy = -68.380489359652
Two-electron energy = 21.360958201860
Nuclear repulsion energy = 8.014101515518
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.956024 0.098589 -2.858796 0.084484 -0.008404 -0.013072
2 H -0.121864 -0.500477 2.436203 0.036082 -0.112339 0.046771
3 H 2.027024 -0.233626 -0.766736 -0.012045 0.005848 -0.011742
4 H -1.012563 1.789500 1.098085 -0.026310 0.128788 -0.046248
5 H -2.233794 0.441161 -1.347435 -0.082211 -0.013894 0.024290
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.0s
Starting SCF solution at 13.0s
Final RHF results
------------------
Total SCF energy = -39.128288047873
One-electron energy = -70.186642598187
Two-electron energy = 22.230619886008
Nuclear repulsion energy = 8.827734664306
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.253360 0.609724 -2.485624 0.118210 0.007667 -0.028968
2 H -0.226849 -0.393252 2.020310 0.045744 -0.143402 0.024914
3 H 1.917574 -0.265161 -0.633192 -0.002299 0.006856 0.012147
4 H -1.005928 1.789509 1.096354 -0.040692 0.141571 -0.074664
5 H -2.138485 0.346045 -1.311540 -0.120963 -0.012693 0.066570
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.1s
Starting SCF solution at 13.1s
Final RHF results
------------------
Total SCF energy = -39.240173104528
One-electron energy = -72.784767213707
Two-electron energy = 23.501347918220
Nuclear repulsion energy = 10.043246190959
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.540825 1.043278 -1.845765 0.116218 0.025562 -0.090287
2 H -0.232454 -0.460606 1.594329 0.032815 -0.142884 0.010975
3 H 1.890608 -0.266379 -0.612635 0.032745 0.012357 0.045894
4 H -0.971218 1.809612 1.082139 -0.055402 0.103357 -0.044194
5 H -2.033101 0.240599 -1.287611 -0.126376 0.001608 0.077612
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.1s
Starting SCF solution at 13.1s
Final RHF results
------------------
Total SCF energy = -39.429265272543
One-electron energy = -76.209454347057
Two-electron energy = 24.992663446557
Nuclear repulsion energy = 11.787525627957
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.093952 1.090838 -1.136619 0.095532 0.076414 -0.209616
2 H -0.238806 -0.619369 1.192975 -0.007301 -0.038840 0.054263
3 H 1.857372 -0.256042 -0.600889 0.045485 -0.033558 0.035062
4 H -0.788084 1.967669 0.916374 -0.070420 -0.013628 0.062151
5 H -1.949037 0.195809 -1.253377 -0.063296 0.009612 0.058141
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.2s
Starting SCF solution at 13.2s
Final RHF results
------------------
Total SCF energy = -39.641820710788
One-electron energy = -79.166437705207
Two-electron energy = 26.179017763044
Nuclear repulsion energy = 13.345599231375
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.106064 0.823852 -0.535123 0.035352 0.129004 -0.159611
2 H -0.316949 -0.660510 1.188202 -0.001281 -0.031410 0.041319
3 H 1.743919 -0.018009 -0.832725 -0.001453 -0.038808 0.043831
4 H -0.518847 2.253745 0.828641 -0.024228 -0.047818 0.022832
5 H -1.883173 0.158658 -1.251969 -0.008390 -0.010969 0.051629
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.2s
Starting SCF solution at 13.2s
Final RHF results
------------------
Total SCF energy = -39.726863340537
One-electron energy = -79.484514075227
Two-electron energy = 26.239504151323
Nuclear repulsion energy = 13.518146583367
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.284914 0.494551 -0.018159 0.000000 0.000001 -0.000001
2 H -0.292228 -0.884480 1.494856 -0.000001 -0.000191 0.000210
3 H 1.453123 0.325990 -1.086711 0.000241 -0.000023 -0.000148
4 H -0.419025 2.377475 0.774056 -0.000019 0.000261 0.000110
5 H -1.881528 0.159217 -1.254835 -0.000221 -0.000047 -0.000171
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.2s
Starting SCF solution at 13.2s
Final RHF results
------------------
Total SCF energy = -39.726863401828
One-electron energy = -79.485170968861
Two-electron energy = 26.239785020290
Nuclear repulsion energy = 13.518522546742
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.3s
Starting SCF solution at 13.3s
Final RHF results
------------------
Total SCF energy = -39.460302495207
One-electron energy = -77.026817079518
Two-electron energy = 25.220541630068
Nuclear repulsion energy = 12.345972954243
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.3s
Starting SCF solution at 13.3s
Final RHF results
------------------
Total SCF energy = -39.309109801741
One-electron energy = -75.183130367326
Two-electron energy = 24.486257157494
Nuclear repulsion energy = 11.387763408091
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.3s
Starting SCF solution at 13.3s
Final RHF results
------------------
Total SCF energy = -39.294364388627
One-electron energy = -73.355968694394
Two-electron energy = 23.645682524972
Nuclear repulsion energy = 10.415921780794
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.4s
Starting SCF solution at 13.4s
Final RHF results
------------------
Total SCF energy = -39.446002384071
One-electron energy = -72.648369205044
Two-electron energy = 23.118834401804
Nuclear repulsion energy = 10.083532419168
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.4s
Starting SCF solution at 13.4s
Final RHF results
------------------
Total SCF energy = -39.471643049774
One-electron energy = -72.555907220324
Two-electron energy = 23.015407291553
Nuclear repulsion energy = 10.068856878997
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.4s
Starting SCF solution at 13.4s
Final RHF results
------------------
Total SCF energy = -39.387563732157
One-electron energy = -72.563487321126
Two-electron energy = 23.136013917924
Nuclear repulsion energy = 10.039909671045
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.4s
Starting SCF solution at 13.4s
Final RHF results
------------------
Total SCF energy = -39.250481850584
One-electron energy = -73.728646856172
Two-electron energy = 23.882739435466
Nuclear repulsion energy = 10.595425570122
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.5s
Starting SCF solution at 13.5s
Final RHF results
------------------
Total SCF energy = -39.327739008744
One-electron energy = -75.749048339723
Two-electron energy = 24.746431869234
Nuclear repulsion energy = 11.674877461745
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.5s
Starting SCF solution at 13.5s
Final RHF results
------------------
Total SCF energy = -39.467961258797
One-electron energy = -77.751576321085
Two-electron energy = 25.606302027620
Nuclear repulsion energy = 12.677313034668
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.5s
Starting SCF solution at 13.5s
Final RHF results
------------------
Total SCF energy = -39.427162779167
One-electron energy = -76.028051478561
Two-electron energy = 24.813309797226
Nuclear repulsion energy = 11.787578902169
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.6s
Starting SCF solution at 13.6s
Final RHF results
------------------
Total SCF energy = -39.413964689713
One-electron energy = -74.059140610413
Two-electron energy = 23.838145372106
Nuclear repulsion energy = 10.807030548594
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.6s
Starting SCF solution at 13.6s
Final RHF results
------------------
Total SCF energy = -39.390307233252
One-electron energy = -72.432616039458
Two-electron energy = 23.068975377206
Nuclear repulsion energy = 9.973333429000
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.6s
Starting SCF solution at 13.6s
Final RHF results
------------------
Total SCF energy = -39.306755679152
One-electron energy = -70.594439718101
Two-electron energy = 22.228316370739
Nuclear repulsion energy = 9.059367668209
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.7s
Starting SCF solution at 13.7s
Final RHF results
------------------
Total SCF energy = -39.208818577780
One-electron energy = -68.844280623319
Two-electron energy = 21.409307562747
Nuclear repulsion energy = 8.226154482792
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.7s
Starting SCF solution at 13.7s
Final RHF results
------------------
Total SCF energy = -39.150765310899
One-electron energy = -67.719172885899
Two-electron energy = 20.861146514893
Nuclear repulsion energy = 7.707261060107
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.7s
Starting SCF solution at 13.7s
Final RHF results
------------------
Total SCF energy = -39.057103916899
One-electron energy = -67.015375917687
Two-electron energy = 20.598669942580
Nuclear repulsion energy = 7.359602058208
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.8s
Starting SCF solution at 13.8s
Final RHF results
------------------
Total SCF energy = -38.955053113481
One-electron energy = -67.224373347566
Two-electron energy = 20.777644341321
Nuclear repulsion energy = 7.491675892764
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.8s
Starting SCF solution at 13.8s
Final RHF results
------------------
Total SCF energy = -39.015702939867
One-electron energy = -68.441391126665
Two-electron energy = 21.385832702118
Nuclear repulsion energy = 8.039855484681
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.8s
Starting SCF solution at 13.8s
Final RHF results
------------------
Total SCF energy = -39.145399469840
One-electron energy = -70.289854171785
Two-electron energy = 22.270093115052
Nuclear repulsion energy = 8.874361586893
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.8s
Starting SCF solution at 13.8s
Final RHF results
------------------
Total SCF energy = -39.257090053627
One-electron energy = -72.966146261520
Two-electron energy = 23.574701060438
Nuclear repulsion energy = 10.134355147455
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.9s
Starting SCF solution at 13.9s
Final RHF results
------------------
Total SCF energy = -39.445984987558
One-electron energy = -76.514527483460
Two-electron energy = 25.121621852808
Nuclear repulsion energy = 11.946920643094
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.9s
Starting SCF solution at 13.9s
Final RHF results
------------------
Total SCF energy = -39.652608632695
One-electron energy = -79.288200224597
Two-electron energy = 26.225546900418
Nuclear repulsion energy = 13.410044691484
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.9s
Starting SCF solution at 13.9s
Final RHF results
------------------
Total SCF energy = -39.726863401852
One-electron energy = -79.485162575673
Two-electron energy = 26.239777977194
Nuclear repulsion energy = 13.518521196627
Time for solution = 0.0s
@ 8 0.093632 -39.7268633 -39.3826354 -39.7268633 -38.9479738
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.0s
Starting SCF solution at 14.0s
Final RHF results
------------------
Total SCF energy = -39.726863401828
One-electron energy = -79.485170966437
Two-electron energy = 26.239785017866
Nuclear repulsion energy = 13.518522546742
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
2 H -0.000000 0.000001 2.047134 -0.000001 -0.000000 0.000257
3 H 1.930057 -0.000001 -0.682379 0.000242 -0.000000 -0.000085
4 H -0.965031 -1.671478 -0.682378 -0.000121 -0.000210 -0.000086
5 H -0.965027 1.671479 -0.682378 -0.000121 0.000210 -0.000086
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.0s
Starting SCF solution at 14.0s
Final RHF results
------------------
Total SCF energy = -39.471375161059
One-electron energy = -77.138473165746
Two-electron energy = 25.264329590370
Nuclear repulsion energy = 12.402768414317
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.024175 0.011830 -1.124629 0.006413 0.011256 -0.191260
2 H -0.083206 -0.259820 2.366799 -0.004961 -0.012744 0.114143
3 H 1.980845 0.010677 -0.686529 -0.029756 -0.000625 0.024065
4 H -0.966819 -1.673449 -0.680249 0.015063 0.029320 0.030211
5 H -0.975018 1.694373 -0.691737 0.013240 -0.027206 0.022841
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.0s
Starting SCF solution at 14.0s
Final RHF results
------------------
Total SCF energy = -39.325341569826
One-electron energy = -75.425939148053
Two-electron energy = 24.578465621071
Nuclear repulsion energy = 11.522131957156
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.104799 0.105594 -1.621678 0.040139 0.064300 -0.144329
2 H -0.254053 -0.739378 2.865181 -0.001510 -0.008239 0.077095
3 H 1.935729 0.038949 -0.694058 -0.031699 -0.011575 0.017757
4 H -0.918895 -1.508343 -0.438378 -0.010738 -0.003345 0.031168
5 H -0.901024 1.641770 -0.726197 0.003807 -0.041141 0.018310
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.1s
Starting SCF solution at 14.1s
Final RHF results
------------------
Total SCF energy = -39.310056055314
One-electron energy = -73.622638287440
Two-electron energy = 23.768305254933
Nuclear repulsion energy = 10.544276977193
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.335300 0.422305 -2.018443 0.005902 0.017364 -0.005780
2 H -0.265047 -0.778917 2.900791 0.042013 0.037003 0.147251
3 H 1.919535 0.045860 -0.699109 -0.020865 -0.018179 0.011771
4 H -0.873123 -1.254730 0.505134 -0.023327 -0.005455 -0.163840
5 H -0.853500 1.604014 -0.772343 -0.003723 -0.030732 0.010598
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.1s
Starting SCF solution at 14.1s
Final RHF results
------------------
Total SCF energy = -39.454529433981
One-electron energy = -72.864494601507
Two-electron energy = 23.209936349305
Nuclear repulsion energy = 10.200028818221
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.575518 0.705510 -2.217010 -0.009967 0.002033 -0.002494
2 H -0.281096 -0.815519 2.941568 0.035077 0.006598 0.098239
3 H 1.919255 0.046107 -0.699223 -0.008522 -0.002504 0.016321
4 H -0.754350 -0.840590 1.381947 -0.026656 0.006336 -0.122370
5 H -0.887608 1.431933 -0.890039 0.010068 -0.012462 0.010305
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.2s
Starting SCF solution at 14.2s
Final RHF results
------------------
Total SCF energy = -39.475876703794
One-electron energy = -72.719264891676
Two-electron energy = 23.074992718442
Nuclear repulsion energy = 10.168395469440
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.695750 0.805998 -2.285045 -0.016864 0.005808 -0.008063
2 H -0.303681 -0.890165 3.010971 0.006457 -0.004598 0.008012
3 H 1.919150 0.046060 -0.699268 -0.010060 -0.004320 0.018194
4 H -0.677366 -0.350430 1.809435 -0.001960 0.010636 -0.027357
5 H -1.055693 0.758746 -1.149735 0.022427 -0.007526 0.009214
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.2s
Starting SCF solution at 14.2s
Final RHF results
------------------
Total SCF energy = -39.424524049542
One-electron energy = -72.699883782180
Two-electron energy = 23.166665641338
Nuclear repulsion energy = 10.108694091300
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.629270 0.887099 -2.182347 -0.008023 0.006229 -0.005429
2 H -0.303720 -0.890255 3.011158 0.021419 -0.102449 0.093777
3 H 1.924016 0.041904 -0.709168 -0.010607 -0.006102 0.017140
4 H -0.549578 0.401602 1.710391 -0.014676 0.104559 -0.123710
5 H -1.127160 0.074376 -1.336683 0.011887 -0.002238 0.018222
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.3s
Starting SCF solution at 14.3s
Final RHF results
------------------
Total SCF energy = -39.283675699437
One-electron energy = -73.661280558725
Two-electron energy = 23.810662054970
Nuclear repulsion energy = 10.566942804318
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.456298 1.076541 -1.786386 0.000441 -0.011779 -0.018481
2 H -0.259987 -0.915554 2.917148 0.014744 -0.123511 0.087343
3 H 1.924119 0.041845 -0.709075 -0.015982 0.013386 0.022620
4 H -0.499772 1.157487 1.261767 -0.006158 0.102097 -0.123467
5 H -1.175274 -0.142445 -1.335608 0.006955 0.019808 0.031986
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.3s
Starting SCF solution at 14.3s
Final RHF results
------------------
Total SCF energy = -39.327070925187
One-electron energy = -75.631832826323
Two-electron energy = 24.695738723720
Nuclear repulsion energy = 11.609023177416
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.307773 1.112897 -1.284152 0.040728 0.018641 -0.165939
2 H -0.195132 -0.982743 2.475114 -0.003676 -0.059249 0.068318
3 H 1.949598 0.035870 -0.696243 -0.030250 0.015582 0.028784
4 H -0.423583 1.609462 0.893856 -0.023754 -0.012089 0.012364
5 H -1.246782 -0.182756 -1.319046 0.016952 0.037114 0.056472
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.3s
Starting SCF solution at 14.3s
Final RHF results
------------------
Total SCF energy = -39.477663351909
One-electron energy = -77.880917548049
Two-electron energy = 25.651912435775
Nuclear repulsion energy = 12.751341760365
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.240445 0.995518 -0.925092 0.024352 0.104457 -0.141831
2 H -0.025285 -0.815376 1.491245 -0.007825 -0.043142 0.071262
3 H 2.025622 0.013799 -0.689788 -0.019617 -0.011203 0.027968
4 H -0.429064 1.641189 0.903398 -0.008651 -0.063135 -0.010360
5 H -1.311536 -0.224002 -1.344215 0.011742 0.013022 0.052960
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.4s
Starting SCF solution at 14.4s
Final RHF results
------------------
Total SCF energy = -39.438040844028
One-electron energy = -76.496031227236
Two-electron energy = 25.027972265620
Nuclear repulsion energy = 12.030018117588
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.305314 1.071866 -1.177201 0.022828 0.012258 -0.062878
2 H 0.061578 -0.585028 1.363676 0.021821 -0.046937 -0.017760
3 H 2.061312 0.001087 -0.645381 0.004077 0.010538 0.044285
4 H -0.588128 0.890251 1.391516 -0.022050 0.010650 -0.021134
5 H -1.358230 -0.221547 -1.341010 -0.026676 0.013491 0.057487
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.4s
Starting SCF solution at 14.4s
Final RHF results
------------------
Total SCF energy = -39.423886839314
One-electron energy = -74.501996121405
Two-electron energy = 24.036740408394
Nuclear repulsion energy = 11.041368873696
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.524294 0.784566 -1.918146 0.026508 -0.015668 0.010346
2 H 0.180273 -0.369928 1.585430 0.009700 -0.007065 -0.043186
3 H 2.061841 0.001430 -0.645447 0.011379 0.021590 0.033789
4 H -0.796998 0.532387 1.474699 0.007204 -0.004226 -0.046069
5 H -1.399587 -0.179249 -1.333518 -0.054790 0.005369 0.045120
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.5s
Starting SCF solution at 14.5s
Final RHF results
------------------
Total SCF energy = -39.414958164048
One-electron energy = -72.918878144154
Two-electron energy = 23.280554685892
Nuclear repulsion energy = 10.223365294213
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.778229 0.279817 -2.358581 0.081611 0.003480 -0.015641
2 H 0.282790 -0.140761 1.886160 0.005054 -0.000423 -0.037823
3 H 2.062110 0.001927 -0.645610 0.010857 0.001420 0.020413
4 H -0.897820 0.297247 1.470998 0.005159 0.000729 -0.035585
5 H -1.516042 0.106388 -1.261138 -0.102681 -0.005206 0.068636
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.5s
Starting SCF solution at 14.5s
Final RHF results
------------------
Total SCF energy = -39.343590155824
One-electron energy = -71.045348246752
Two-electron energy = 22.413498162312
Nuclear repulsion energy = 9.288259928616
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.108747 -0.127684 -2.576103 0.124643 -0.025910 -0.050242
2 H 0.265978 -0.015174 2.163038 0.043908 0.002312 -0.005221
3 H 2.069015 0.008175 -0.654315 -0.003903 -0.000802 0.014121
4 H -1.030920 -0.018653 1.563123 -0.040293 0.000462 -0.035479
5 H -1.773108 0.457002 -1.278853 -0.124355 0.023938 0.076821
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.6s
Starting SCF solution at 14.6s
Final RHF results
------------------
Total SCF energy = -39.239239644726
One-electron energy = -69.248710944231
Two-electron energy = 21.569956114990
Nuclear repulsion energy = 8.439515184515
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.564279 -0.372671 -2.810007 0.109490 -0.034046 -0.040137
2 H 0.195679 0.062751 2.432508 0.051084 0.010564 0.015246
3 H 2.114923 0.033424 -0.769848 -0.011625 0.001722 0.007326
4 H -1.072961 -0.151962 1.727786 -0.049447 -0.009678 -0.032001
5 H -2.117515 0.736353 -1.456892 -0.099501 0.031439 0.049566
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.6s
Starting SCF solution at 14.6s
Final RHF results
------------------
Total SCF energy = -39.166987093759
One-electron energy = -68.007059177550
Two-electron energy = 20.971510140753
Nuclear repulsion energy = 7.868561943037
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.106673 -0.379403 -3.004280 0.078225 -0.019692 -0.025238
2 H 0.007505 -0.209476 2.779438 0.032342 -0.004116 0.021150
3 H 2.174051 0.021405 -0.888360 -0.011663 0.001602 0.001949
4 H -1.075743 -0.037286 1.857123 -0.031274 0.004472 -0.026678
5 H -2.407452 0.739314 -1.528783 -0.067629 0.017735 0.028817
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.6s
Starting SCF solution at 14.6s
Final RHF results
------------------
Total SCF energy = -39.085262370467
One-electron energy = -67.236467794530
Two-electron energy = 20.682837937590
Nuclear repulsion energy = 7.468367486473
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.501456 -0.319106 -3.100003 0.059995 -0.012180 -0.013045
2 H -0.156068 -0.390295 2.988397 0.070857 -0.084276 0.089164
3 H 2.228142 -0.017547 -0.995545 -0.009544 0.000886 -0.005651
4 H -1.111140 0.716240 1.733674 -0.068482 0.085873 -0.087790
5 H -2.434188 0.732087 -1.508524 -0.052826 0.009698 0.017322
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.7s
Starting SCF solution at 14.7s
Final RHF results
------------------
Total SCF energy = -38.978565389804
One-electron energy = -67.389920833896
Two-electron energy = 20.848128239519
Nuclear repulsion energy = 7.563227204572
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.417376 -0.214453 -3.033058 0.060811 -0.009869 -0.007290
2 H -0.108214 -0.434659 2.831642 0.042193 -0.100894 0.067098
3 H 2.174244 -0.105924 -0.927368 -0.009549 0.001912 -0.014087
4 H -1.077474 1.601454 1.262851 -0.031082 0.116300 -0.046527
5 H -2.269779 0.593832 -1.413409 -0.062374 -0.007448 0.000805
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.7s
Starting SCF solution at 14.7s
Final RHF results
------------------
Total SCF energy = -39.049955877391
One-electron energy = -68.657267586922
Two-electron energy = 21.474367242969
Nuclear repulsion energy = 8.132944466562
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.900947 0.225432 -2.798002 0.095012 -0.007675 -0.018127
2 H -0.156949 -0.477798 2.404794 0.043209 -0.123306 0.048913
3 H 2.048672 -0.189538 -0.722037 -0.013573 0.005786 -0.008436
4 H -1.007731 1.647313 1.207631 -0.036283 0.134589 -0.057825
5 H -2.154726 0.479302 -1.339528 -0.088364 -0.009393 0.035474
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.8s
Starting SCF solution at 14.8s
Final RHF results
------------------
Total SCF energy = -39.195436242682
One-electron energy = -70.573941239443
Two-electron energy = 22.374163055895
Nuclear repulsion energy = 9.004341940866
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.186189 0.682083 -2.433343 0.124125 0.010719 -0.030093
2 H -0.246570 -0.318900 2.016538 0.052866 -0.147661 0.026141
3 H 1.944816 -0.211439 -0.626339 -0.000871 0.005791 0.014014
4 H -0.988762 1.644912 1.206881 -0.047224 0.143114 -0.080638
5 H -2.028041 0.365934 -1.346782 -0.128896 -0.011963 0.070576
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.8s
Starting SCF solution at 14.8s
Final RHF results
------------------
Total SCF energy = -39.298192674668
One-electron energy = -73.340881504590
Two-electron energy = 23.715132297695
Nuclear repulsion energy = 10.327556532227
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.520480 1.062624 -1.751116 0.104540 0.016563 -0.069773
2 H -0.237401 -0.393021 1.631613 0.040791 -0.145576 0.007244
3 H 1.910047 -0.211839 -0.604617 0.028474 0.017530 0.042835
4 H -0.949680 1.670798 1.193820 -0.054805 0.108474 -0.049521
5 H -1.900840 0.248130 -1.331022 -0.119000 0.003009 0.069216
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.8s
Starting SCF solution at 14.8s
Final RHF results
------------------
Total SCF energy = -39.445051623737
One-electron energy = -76.636227763569
Two-electron energy = 25.174127950782
Nuclear repulsion energy = 12.017048189051
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.142041 1.069259 -1.069468 0.098154 0.064913 -0.207262
2 H -0.216834 -0.584592 1.230933 -0.003691 -0.036946 0.054231
3 H 1.874306 -0.201976 -0.595660 0.028213 -0.024385 0.036698
4 H -0.762889 1.891370 0.987224 -0.068616 -0.017271 0.059432
5 H -1.853905 0.227732 -1.310085 -0.054059 0.013689 0.056901
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.9s
Starting SCF solution at 14.9s
Final RHF results
------------------
Total SCF energy = -39.659294582121
One-electron energy = -79.437400078531
Two-electron energy = 26.288021591050
Nuclear repulsion energy = 13.490083905360
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.053638 0.745672 -0.419598 0.039665 0.105546 -0.130953
2 H -0.343659 -0.658182 1.199686 0.003681 -0.009119 0.019627
3 H 1.807348 -0.083384 -0.699277 -0.001675 -0.040703 0.042829
4 H -0.490088 2.224780 0.883670 -0.027246 -0.046148 0.022373
5 H -1.801429 0.201131 -1.300975 -0.014425 -0.009576 0.046124
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.9s
Starting SCF solution at 14.9s
Final RHF results
------------------
Total SCF energy = -39.726863401860
One-electron energy = -79.485165189261
Two-electron energy = 26.239780590774
Nuclear repulsion energy = 13.518521196627
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.247868 0.485999 0.001414 0.000000 0.000000 -0.000000
2 H -0.339660 -0.916671 1.489653 -0.000012 -0.000176 0.000187
3 H 1.526962 0.301249 -1.001883 0.000223 -0.000023 -0.000126
4 H -0.377724 2.358160 0.819283 -0.000016 0.000235 0.000103
5 H -1.801049 0.201256 -1.301394 -0.000195 -0.000036 -0.000163
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.0s
Starting SCF solution at 15.0s
Final RHF results
------------------
Total SCF energy = -39.726863451919
One-electron energy = -79.485761112707
Two-electron energy = 26.240035997402
Nuclear repulsion energy = 13.518861663386
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.0s
Starting SCF solution at 15.0s
Final RHF results
------------------
Total SCF energy = -39.482537012020
One-electron energy = -77.232418720098
Two-electron energy = 25.303359876877
Nuclear repulsion energy = 12.446521831201
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.0s
Starting SCF solution at 15.0s
Final RHF results
------------------
Total SCF energy = -39.332645004783
One-electron energy = -75.528412641592
Two-electron energy = 24.616155426327
Nuclear repulsion energy = 11.579612210482
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.1s
Starting SCF solution at 15.1s
Final RHF results
------------------
Total SCF energy = -39.321026063137
One-electron energy = -73.621805378178
Two-electron energy = 23.757004359789
Nuclear repulsion energy = 10.543774955252
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.1s
Starting SCF solution at 15.1s
Final RHF results
------------------
Total SCF energy = -39.459759904244
One-electron energy = -72.883947229594
Two-electron energy = 23.211213932234
Nuclear repulsion energy = 10.212973393116
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.1s
Starting SCF solution at 15.1s
Final RHF results
------------------
Total SCF energy = -39.476339712267
One-electron energy = -72.720689585764
Two-electron energy = 23.074268177722
Nuclear repulsion energy = 10.170081695775
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.1s
Starting SCF solution at 15.1s
Final RHF results
------------------
Total SCF energy = -39.433739511230
One-electron energy = -72.728784301418
Two-electron energy = 23.171024228245
Nuclear repulsion energy = 10.124020561943
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.2s
Starting SCF solution at 15.2s
Final RHF results
------------------
Total SCF energy = -39.294091180800
One-electron energy = -73.656272507716
Two-electron energy = 23.798036910167
Nuclear repulsion energy = 10.564144416749
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.2s
Starting SCF solution at 15.2s
Final RHF results
------------------
Total SCF energy = -39.336050947769
One-electron energy = -75.731025838374
Two-electron energy = 24.731915069649
Nuclear repulsion energy = 11.663059820956
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.2s
Starting SCF solution at 15.2s
Final RHF results
------------------
Total SCF energy = -39.487195568566
One-electron energy = -78.017099760971
Two-electron energy = 25.709111853976
Nuclear repulsion energy = 12.820792338429
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.3s
Starting SCF solution at 15.3s
Final RHF results
------------------
Total SCF energy = -39.440956074935
One-electron energy = -76.550829463988
Two-electron energy = 25.049036820733
Nuclear repulsion energy = 12.060836568320
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.3s
Starting SCF solution at 15.3s
Final RHF results
------------------
Total SCF energy = -39.426246182474
One-electron energy = -74.505008896462
Two-electron energy = 24.034916145255
Nuclear repulsion energy = 11.043846568733
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.3s
Starting SCF solution at 15.3s
Final RHF results
------------------
Total SCF energy = -39.419930854267
One-electron energy = -72.984381479380
Two-electron energy = 23.308882191899
Nuclear repulsion energy = 10.255568433214
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.3s
Starting SCF solution at 15.3s
Final RHF results
------------------
Total SCF energy = -39.352670911469
One-electron energy = -71.147283934652
Two-electron energy = 22.456741547917
Nuclear repulsion energy = 9.337871475266
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.4s
Starting SCF solution at 15.4s
Final RHF results
------------------
Total SCF energy = -39.246157955084
One-electron energy = -69.327092002274
Two-electron energy = 21.601364789197
Nuclear repulsion energy = 8.479569257993
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.4s
Starting SCF solution at 15.4s
Final RHF results
------------------
Total SCF energy = -39.170196716007
One-electron energy = -68.057166640563
Two-electron energy = 20.991046123371
Nuclear repulsion energy = 7.895923801185
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.4s
Starting SCF solution at 15.4s
Final RHF results
------------------
Total SCF energy = -39.094566242536
One-electron energy = -67.295837088940
Two-electron energy = 20.703755111321
Nuclear repulsion energy = 7.497515735083
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.5s
Starting SCF solution at 15.5s
Final RHF results
------------------
Total SCF energy = -38.986895846333
One-electron energy = -67.438463737189
Two-electron energy = 20.868089699865
Nuclear repulsion energy = 7.583478190991
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.5s
Starting SCF solution at 15.5s
Final RHF results
------------------
Total SCF energy = -39.062311173956
One-electron energy = -68.728453688110
Two-electron energy = 21.502473688106
Nuclear repulsion energy = 8.163668826047
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.5s
Starting SCF solution at 15.5s
Final RHF results
------------------
Total SCF energy = -39.214061483803
One-electron energy = -70.687588895311
Two-electron energy = 22.416768040083
Nuclear repulsion energy = 9.056759371425
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.5s
Starting SCF solution at 15.5s
Final RHF results
------------------
Total SCF energy = -39.313652077103
One-electron energy = -73.502492881683
Two-electron energy = 23.778769773718
Nuclear repulsion energy = 10.410071030862
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.6s
Starting SCF solution at 15.6s
Final RHF results
------------------
Total SCF energy = -39.460693701359
One-electron energy = -76.916974382034
Two-electron energy = 25.292336266991
Nuclear repulsion energy = 12.163944413684
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.6s
Starting SCF solution at 15.6s
Final RHF results
------------------
Total SCF energy = -39.666891604576
One-electron energy = -79.521278011437
Two-electron energy = 26.318333192093
Nuclear repulsion energy = 13.536053214767
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.6s
Starting SCF solution at 15.6s
Final RHF results
------------------
Total SCF energy = -39.726863451260
One-electron energy = -79.485777725536
Two-electron energy = 26.240053938474
Nuclear repulsion energy = 13.518860335803
Time for solution = 0.0s
@ 9 0.077132 -39.7268634 -39.4149582 -39.7268634 -38.9785654
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.7s
Starting SCF solution at 15.7s
Final RHF results
------------------
Total SCF energy = -39.726863451919
One-electron energy = -79.485761117469
Two-electron energy = 26.240036002164
Nuclear repulsion energy = 13.518861663386
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
2 H -0.000000 0.000001 2.047083 -0.000001 -0.000000 0.000233
3 H 1.930008 -0.000001 -0.682362 0.000219 -0.000000 -0.000076
4 H -0.965007 -1.671436 -0.682361 -0.000109 -0.000190 -0.000078
5 H -0.965003 1.671437 -0.682361 -0.000109 0.000190 -0.000079
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.7s
Starting SCF solution at 15.7s
Final RHF results
------------------
Total SCF energy = -39.491942074328
One-electron energy = -77.312303835288
Two-electron energy = 25.334598499548
Nuclear repulsion energy = 12.485763261412
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.023730 0.007564 -1.026958 0.005334 0.009590 -0.203704
2 H -0.111652 -0.328897 2.353228 -0.007254 -0.018216 0.120003
3 H 1.995971 0.014778 -0.688514 -0.028059 -0.000011 0.025643
4 H -0.971238 -1.677744 -0.670864 0.017457 0.034008 0.034363
5 H -0.980504 1.705981 -0.696153 0.012522 -0.025370 0.023695
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.7s
Starting SCF solution at 15.7s
Final RHF results
------------------
Total SCF energy = -39.343605325729
One-electron energy = -75.667359902630
Two-electron energy = 24.670089243500
Nuclear repulsion energy = 11.653665333400
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.085069 0.085684 -1.542446 0.033373 0.052289 -0.135399
2 H -0.281011 -0.787447 2.794761 -0.002273 -0.010604 0.079900
3 H 1.947987 0.046851 -0.696226 -0.030289 -0.010476 0.016467
4 H -0.914304 -1.495867 -0.395498 -0.004325 0.006908 0.021931
5 H -0.914021 1.663508 -0.724737 0.003514 -0.038117 0.017102
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.8s
Starting SCF solution at 15.8s
Final RHF results
------------------
Total SCF energy = -39.341966218796
One-electron energy = -73.782449535735
Two-electron energy = 23.819391172314
Nuclear repulsion energy = 10.621092144625
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.295396 0.378281 -1.968200 0.009124 0.017575 -0.004636
2 H -0.285048 -0.797654 2.803223 0.042815 0.038653 0.148862
3 H 1.927717 0.057064 -0.704914 -0.021191 -0.018916 0.009619
4 H -0.859639 -1.266090 0.585966 -0.024846 -0.008096 -0.164135
5 H -0.864946 1.628431 -0.762086 -0.005903 -0.029217 0.010290
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.8s
Starting SCF solution at 15.8s
Final RHF results
------------------
Total SCF energy = -39.466949626440
One-electron energy = -73.006314815928
Two-electron energy = 23.256325179753
Nuclear repulsion energy = 10.283040009735
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.566053 0.719236 -2.179985 -0.004304 -0.000385 0.004570
2 H -0.306720 -0.853593 2.853946 0.025019 0.006828 0.065062
3 H 1.927544 0.057272 -0.704994 -0.010917 -0.001363 0.009492
4 H -0.743931 -0.887489 1.413104 -0.016886 0.006140 -0.088010
5 H -0.884209 1.481892 -0.856772 0.007088 -0.011219 0.008886
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.9s
Starting SCF solution at 15.9s
Final RHF results
------------------
Total SCF energy = -39.477051695433
One-electron energy = -72.776687674089
Two-electron energy = 23.095348325126
Nuclear repulsion energy = 10.204287653531
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.711384 0.857445 -2.246818 -0.008871 0.001953 -0.000730
2 H -0.328989 -0.976471 2.963760 0.001523 0.002936 -0.007864
3 H 1.927247 0.057354 -0.705376 -0.012547 -0.001260 0.010243
4 H -0.692259 -0.447717 1.791407 0.002955 0.003793 -0.010844
5 H -1.055663 0.847596 -1.120252 0.016939 -0.007422 0.009195
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.9s
Starting SCF solution at 15.9s
Final RHF results
------------------
Total SCF energy = -39.459058338613
One-electron energy = -72.836091604895
Two-electron energy = 23.187866344080
Nuclear repulsion energy = 10.189166922202
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.623763 0.928481 -2.132638 -0.004793 0.002318 -0.000077
2 H -0.320922 -0.987406 2.909690 0.017075 -0.072968 0.060282
3 H 1.927397 0.057300 -0.705238 -0.011916 -0.003840 0.011155
4 H -0.558242 0.160732 1.827647 -0.011279 0.076656 -0.086587
5 H -1.137790 0.086359 -1.335227 0.010913 -0.002166 0.015227
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.0s
Starting SCF solution at 16.0s
Final RHF results
------------------
Total SCF energy = -39.334035034450
One-electron energy = -73.596920859952
Two-electron energy = 23.724132003996
Nuclear repulsion energy = 10.538753821506
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.436674 1.102471 -1.740934 0.000318 -0.011000 -0.008064
2 H -0.283242 -1.006186 2.817205 0.019769 -0.133877 0.085964
3 H 1.927608 0.057158 -0.705049 -0.014508 0.010027 0.019165
4 H -0.548019 0.893186 1.432408 -0.010089 0.120967 -0.124954
5 H -1.176465 -0.176788 -1.370335 0.004510 0.013884 0.027889
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.0s
Starting SCF solution at 16.0s
Final RHF results
------------------
Total SCF energy = -39.334742919799
One-electron energy = -75.552849613573
Two-electron energy = 24.657993605609
Nuclear repulsion energy = 11.560113088164
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.276043 1.109027 -1.213155 0.038161 0.020499 -0.152381
2 H -0.217496 -1.052542 2.484195 -0.000518 -0.070524 0.068519
3 H 1.951694 0.052487 -0.691656 -0.028577 0.015588 0.030631
4 H -0.475815 1.422108 1.048095 -0.020693 0.001371 -0.002006
5 H -1.250798 -0.217751 -1.360407 0.011627 0.033065 0.055237
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.0s
Starting SCF solution at 16.0s
Final RHF results
------------------
Total SCF energy = -39.483095418167
One-electron energy = -77.865324519650
Two-electron energy = 25.633650331246
Nuclear repulsion energy = 12.748578770238
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.189868 0.929466 -0.778928 0.022985 0.113044 -0.136836
2 H -0.049063 -1.031359 1.589518 -0.007745 -0.049296 0.076929
3 H 2.011039 0.043447 -0.678597 -0.024943 -0.011379 0.024794
4 H -0.483320 1.496264 1.056523 -0.004556 -0.062498 -0.013973
5 H -1.315823 -0.250666 -1.376413 0.014260 0.010129 0.049086
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.1s
Starting SCF solution at 16.1s
Final RHF results
------------------
Total SCF energy = -39.451223320102
One-electron energy = -77.023726606341
Two-electron energy = 25.274241537628
Nuclear repulsion energy = 12.298261748611
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.249565 1.041628 -1.007950 0.022433 0.019759 -0.077671
2 H 0.025031 -0.665776 1.397483 0.015508 -0.039219 0.000310
3 H 2.048523 0.028882 -0.640455 -0.002177 0.006369 0.036608
4 H -0.586753 0.927993 1.381522 -0.020525 -0.002453 -0.011249
5 H -1.330108 -0.251267 -1.374555 -0.015238 0.015544 0.052003
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.1s
Starting SCF solution at 16.1s
Final RHF results
------------------
Total SCF energy = -39.430882536400
One-electron energy = -75.022124796405
Two-electron energy = 24.277264601525
Nuclear repulsion energy = 11.313977658480
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.446328 0.858899 -1.747197 0.007826 -0.035629 0.006473
2 H 0.140014 -0.405903 1.594470 0.012778 -0.011313 -0.037174
3 H 2.049141 0.028950 -0.639912 0.004547 0.027286 0.033897
4 H -0.789270 0.574398 1.514533 0.003571 -0.003637 -0.041488
5 H -1.348159 -0.215081 -1.360128 -0.028722 0.023293 0.038292
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.2s
Starting SCF solution at 16.2s
Final RHF results
------------------
Total SCF energy = -39.434060655387
One-electron energy = -73.544927923499
Two-electron energy = 23.561516047406
Nuclear repulsion energy = 10.549351220706
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.668776 0.403003 -2.244971 0.040984 -0.001244 0.013758
2 H 0.255057 -0.159470 1.884816 -0.002369 0.003137 -0.040076
3 H 2.049142 0.028990 -0.639985 0.014679 0.004865 0.018772
4 H -0.889904 0.360945 1.525097 0.015724 -0.003937 -0.034992
5 H -1.423049 0.080268 -1.303086 -0.069018 -0.002821 0.042539
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.2s
Starting SCF solution at 16.2s
Final RHF results
------------------
Total SCF energy = -39.389034678932
One-electron energy = -71.695378719544
Two-electron energy = 22.697163604962
Nuclear repulsion energy = 9.609180435649
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.952122 -0.017906 -2.489855 0.117227 -0.020413 -0.042173
2 H 0.221796 -0.023736 2.158396 0.008860 0.001618 -0.021873
3 H 2.052265 0.031267 -0.643495 0.001739 -0.002015 0.013536
4 H -1.001941 0.037889 1.604163 -0.003153 0.001458 -0.022230
5 H -1.660036 0.436572 -1.309286 -0.124673 0.019352 0.072740
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.3s
Starting SCF solution at 16.3s
Final RHF results
------------------
Total SCF energy = -39.278677493908
One-electron energy = -69.764637572747
Two-electron energy = 21.789393289028
Nuclear repulsion energy = 8.696566789811
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.407297 -0.282561 -2.735065 0.122185 -0.035379 -0.037519
2 H 0.147203 0.067001 2.408720 0.016019 0.004021 -0.005131
3 H 2.102872 0.053393 -0.746167 -0.011424 -0.000048 0.001473
4 H -1.046435 -0.100362 1.751079 -0.013981 -0.002633 -0.014237
5 H -2.008844 0.729309 -1.459941 -0.112799 0.034039 0.055414
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.3s
Starting SCF solution at 16.3s
Final RHF results
------------------
Total SCF energy = -39.187701933675
One-electron energy = -68.361302167505
Two-electron energy = 21.119973862714
Nuclear repulsion energy = 8.053626371115
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.984109 -0.328495 -2.968809 0.089223 -0.020642 -0.018417
2 H -0.006082 -0.155749 2.712154 0.007325 0.000247 -0.001024
3 H 2.176339 0.050915 -0.884047 -0.012963 -0.000218 -0.007957
4 H -1.054512 -0.030914 1.850801 -0.006375 0.000303 -0.005974
5 H -2.317407 0.750027 -1.560280 -0.077209 0.020310 0.033372
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.3s
Starting SCF solution at 16.3s
Final RHF results
------------------
Total SCF energy = -39.124524118680
One-electron energy = -67.514526684974
Two-electron energy = 20.778892974451
Nuclear repulsion energy = 7.611109591843
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.431316 -0.247086 -3.083587 0.065097 -0.011954 -0.009195
2 H -0.202521 -0.366761 2.912922 0.057486 -0.064600 0.068043
3 H 2.228804 0.014433 -0.980855 -0.009946 0.000227 -0.011333
4 H -1.063612 0.577702 1.825169 -0.056251 0.065893 -0.070381
5 H -2.401550 0.723794 -1.502903 -0.056386 0.010435 0.022867
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.4s
Starting SCF solution at 16.4s
Final RHF results
------------------
Total SCF energy = -39.016941680765
One-electron energy = -67.581032550805
Two-electron energy = 20.921720944107
Nuclear repulsion energy = 7.642369925933
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.361348 -0.157953 -3.024626 0.067515 -0.010716 -0.009430
2 H -0.158939 -0.403619 2.782612 0.049422 -0.109280 0.073395
3 H 2.170673 -0.083742 -0.912851 -0.011155 0.002146 -0.013575
4 H -1.080115 1.440422 1.343392 -0.041906 0.119884 -0.062419
5 H -2.244171 0.597366 -1.406222 -0.063876 -0.002035 0.012029
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.4s
Starting SCF solution at 16.4s
Final RHF results
------------------
Total SCF energy = -39.097378130010
One-electron energy = -68.897626593752
Two-electron energy = 21.562505482535
Nuclear repulsion energy = 8.237742981207
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.813521 0.284097 -2.775718 0.104288 -0.007127 -0.021812
2 H -0.204906 -0.449714 2.385839 0.050124 -0.129593 0.051600
3 H 2.041201 -0.165171 -0.715807 -0.014897 0.005599 -0.007357
4 H -1.022782 1.481168 1.304419 -0.045437 0.136888 -0.067991
5 H -2.121247 0.477988 -1.341863 -0.094078 -0.005766 0.045559
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.5s
Starting SCF solution at 16.5s
Final RHF results
------------------
Total SCF energy = -39.258980771296
One-electron energy = -70.904014424378
Two-electron energy = 22.484973479429
Nuclear repulsion energy = 9.160060173653
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.106879 0.691163 -2.414681 0.127444 0.011551 -0.029244
2 H -0.288657 -0.268698 2.024744 0.055841 -0.141458 0.025919
3 H 1.942799 -0.184322 -0.639619 -0.000113 0.005442 0.012716
4 H -0.991037 1.475399 1.306588 -0.049569 0.136402 -0.080580
5 H -1.956539 0.356431 -1.383096 -0.133603 -0.011937 0.071190
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.5s
Starting SCF solution at 16.5s
Final RHF results
------------------
Total SCF energy = -39.349649829833
One-electron energy = -73.752067463442
Two-electron energy = 23.857438221498
Nuclear repulsion energy = 10.544979412111
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.474552 1.056403 -1.704640 0.085633 0.007273 -0.048388
2 H -0.281879 -0.348228 1.666677 0.046218 -0.140964 0.002168
3 H 1.894288 -0.185267 -0.613514 0.025450 0.020040 0.039901
4 H -0.959647 1.497605 1.296811 -0.051206 0.108867 -0.053286
5 H -1.819696 0.235630 -1.372774 -0.106095 0.004784 0.059606
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.6s
Starting SCF solution at 16.6s
Final RHF results
------------------
Total SCF energy = -39.452448056969
One-electron energy = -76.913871423393
Two-electron energy = 25.291700441535
Nuclear repulsion energy = 12.169722924889
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.143135 1.039850 -1.041093 0.090496 0.050794 -0.199933
2 H -0.238551 -0.539776 1.277492 -0.000640 -0.034688 0.052726
3 H 1.862533 -0.178926 -0.607221 0.017444 -0.016403 0.036875
4 H -0.773380 1.793510 1.044962 -0.064675 -0.018398 0.054746
5 H -1.802490 0.230063 -1.364649 -0.042625 0.018695 0.055585
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.6s
Starting SCF solution at 16.6s
Final RHF results
------------------
Total SCF energy = -39.665086316754
One-electron energy = -79.573974263370
Two-electron energy = 26.342886024969
Nuclear repulsion energy = 13.566001921647
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.028176 0.692656 -0.384100 0.037851 0.090210 -0.115800
2 H -0.359311 -0.632276 1.224269 0.008338 0.005841 0.009588
3 H 1.837152 -0.144474 -0.632809 -0.001158 -0.041025 0.042102
4 H -0.472520 2.204430 0.871282 -0.028820 -0.048565 0.022016
5 H -1.749106 0.206108 -1.347565 -0.016209 -0.006461 0.042094
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.6s
Starting SCF solution at 16.6s
Final RHF results
------------------
Total SCF energy = -39.726863451190
One-electron energy = -79.485775382631
Two-electron energy = 26.240051595638
Nuclear repulsion energy = 13.518860335803
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.224344 0.466464 -0.007066 -0.000001 -0.000002 0.000004
2 H -0.365947 -0.944513 1.469296 -0.000013 -0.000161 0.000167
3 H 1.572068 0.269922 -0.968746 0.000204 -0.000020 -0.000112
4 H -0.354948 2.334614 0.819678 -0.000015 0.000213 0.000094
5 H -1.748548 0.205830 -1.348491 -0.000174 -0.000029 -0.000152
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.7s
Starting SCF solution at 16.7s
Final RHF results
------------------
Total SCF energy = -39.726863493083
One-electron energy = -79.486295672455
Two-electron energy = 26.240263392503
Nuclear repulsion energy = 13.519168786870
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.7s
Starting SCF solution at 16.7s
Final RHF results
------------------
Total SCF energy = -39.504519240281
One-electron energy = -77.402374821252
Two-electron energy = 25.372307996828
Nuclear repulsion energy = 12.525547584143
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.7s
Starting SCF solution at 16.7s
Final RHF results
------------------
Total SCF energy = -39.349968575364
One-electron energy = -75.755629231104
Two-electron energy = 24.702905217200
Nuclear repulsion energy = 11.702755438541
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.8s
Starting SCF solution at 16.8s
Final RHF results
------------------
Total SCF energy = -39.353058029548
One-electron energy = -73.782250422062
Two-electron energy = 23.807947247570
Nuclear repulsion energy = 10.621245144943
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.8s
Starting SCF solution at 16.8s
Final RHF results
------------------
Total SCF energy = -39.469463602379
One-electron energy = -73.012066269795
Two-electron energy = 23.253343132395
Nuclear repulsion energy = 10.289259535021
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.8s
Starting SCF solution at 16.8s
Final RHF results
------------------
Total SCF energy = -39.477244234195
One-electron energy = -72.767367781192
Two-electron energy = 23.091200014259
Nuclear repulsion energy = 10.198923532738
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.8s
Starting SCF solution at 16.8s
Final RHF results
------------------
Total SCF energy = -39.463494733113
One-electron energy = -72.852325085510
Two-electron energy = 23.188211399734
Nuclear repulsion energy = 10.200618952663
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.9s
Starting SCF solution at 16.9s
Final RHF results
------------------
Total SCF energy = -39.345630790333
One-electron energy = -73.594498844574
Two-electron energy = 23.711862265999
Nuclear repulsion energy = 10.537005788241
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.9s
Starting SCF solution at 16.9s
Final RHF results
------------------
Total SCF energy = -39.342955980982
One-electron energy = -75.637363388707
Two-electron energy = 24.688912010809
Nuclear repulsion energy = 11.605495396916
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.9s
Starting SCF solution at 16.9s
Final RHF results
------------------
Total SCF energy = -39.492944156238
One-electron energy = -77.986416984574
Two-electron energy = 25.684613729169
Nuclear repulsion energy = 12.808859099167
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.0s
Starting SCF solution at 17.0s
Final RHF results
------------------
Total SCF energy = -39.453932299615
One-electron energy = -77.083530238698
Two-electron energy = 25.299151026230
Nuclear repulsion energy = 12.330446912854
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.0s
Starting SCF solution at 17.0s
Final RHF results
------------------
Total SCF energy = -39.432762934727
One-electron energy = -74.995043149849
Two-electron energy = 24.261741869903
Nuclear repulsion energy = 11.300538345219
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.0s
Starting SCF solution at 17.0s
Final RHF results
------------------
Total SCF energy = -39.436413210716
One-electron energy = -73.567025351992
Two-electron energy = 23.570237032368
Nuclear repulsion energy = 10.560375108908
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.0s
Starting SCF solution at 17.0s
Final RHF results
------------------
Total SCF energy = -39.396641064817
One-electron energy = -71.786943953589
Two-electron energy = 22.738385473756
Nuclear repulsion energy = 9.651917415017
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.1s
Starting SCF solution at 17.1s
Final RHF results
------------------
Total SCF energy = -39.285796851508
One-electron energy = -69.834165655769
Two-electron energy = 21.820059050541
Nuclear repulsion energy = 8.728309753720
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.1s
Starting SCF solution at 17.1s
Final RHF results
------------------
Total SCF energy = -39.191047863879
One-electron energy = -68.397092263005
Two-electron energy = 21.135613657140
Nuclear repulsion energy = 8.070430741985
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.1s
Starting SCF solution at 17.1s
Final RHF results
------------------
Total SCF energy = -39.130962986660
One-electron energy = -67.564487559854
Two-electron energy = 20.795538747677
Nuclear repulsion energy = 7.637985825517
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.2s
Starting SCF solution at 17.2s
Final RHF results
------------------
Total SCF energy = -39.026854902437
One-electron energy = -67.635810343800
Two-electron energy = 20.943466453755
Nuclear repulsion energy = 7.665488987608
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.2s
Starting SCF solution at 17.2s
Final RHF results
------------------
Total SCF energy = -39.111500528269
One-electron energy = -68.976245610665
Two-electron energy = 21.592372600088
Nuclear repulsion energy = 8.272372482308
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.2s
Starting SCF solution at 17.2s
Final RHF results
------------------
Total SCF energy = -39.277255127558
One-electron energy = -71.022082756515
Two-electron energy = 22.528818256070
Nuclear repulsion energy = 9.216009372886
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.2s
Starting SCF solution at 17.2s
Final RHF results
------------------
Total SCF energy = -39.362717185243
One-electron energy = -73.885524821660
Two-electron energy = 23.907282232572
Nuclear repulsion energy = 10.615525403845
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.3s
Starting SCF solution at 17.3s
Final RHF results
------------------
Total SCF energy = -39.466277831384
One-electron energy = -77.161628421070
Two-electron energy = 25.395897583111
Nuclear repulsion energy = 12.299453006575
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.3s
Starting SCF solution at 17.3s
Final RHF results
------------------
Total SCF energy = -39.671292644628
One-electron energy = -79.634904698368
Two-electron energy = 26.363633462282
Nuclear repulsion energy = 13.599978591459
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.3s
Starting SCF solution at 17.3s
Final RHF results
------------------
Total SCF energy = -39.726863492500
One-electron energy = -79.486306365951
Two-electron energy = 26.240274996501
Nuclear repulsion energy = 13.519167876949
Time for solution = 0.0s
@ 10 0.071814 -39.7268635 -39.4340607 -39.7268635 -39.0169417
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.4s
Starting SCF solution at 17.4s
Final RHF results
------------------
Total SCF energy = -39.726863493083
One-electron energy = -79.486295672762
Two-electron energy = 26.240263392808
Nuclear repulsion energy = 13.519168786870
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
2 H 0.000000 0.000001 2.047037 -0.000001 -0.000000 0.000211
3 H 1.929964 -0.000001 -0.682346 0.000199 0.000000 -0.000069
4 H -0.964985 -1.671398 -0.682345 -0.000098 -0.000172 -0.000071
5 H -0.964981 1.671399 -0.682345 -0.000099 0.000172 -0.000071
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.4s
Starting SCF solution at 17.4s
Final RHF results
------------------
Total SCF energy = -39.514521753550
One-electron energy = -77.477040518675
Two-electron energy = 25.402640449249
Nuclear repulsion energy = 12.559878315876
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.019311 0.000308 -0.921527 0.004540 0.008255 -0.215785
2 H -0.135413 -0.379776 2.339667 -0.009752 -0.023978 0.125261
3 H 2.006506 0.015040 -0.689774 -0.024890 0.000878 0.026875
4 H -0.980565 -1.683888 -0.639195 0.018893 0.036884 0.039537
5 H -0.986830 1.715874 -0.701243 0.011208 -0.022038 0.024112
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.4s
Starting SCF solution at 17.4s
Final RHF results
------------------
Total SCF energy = -39.360832946297
One-electron energy = -75.870005343231
Two-electron energy = 24.747752131137
Nuclear repulsion energy = 11.761420265796
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.061131 0.063138 -1.461935 0.026238 0.041061 -0.129242
2 H -0.300800 -0.809543 2.731395 -0.002874 -0.012584 0.082805
3 H 1.956357 0.051356 -0.697213 -0.027438 -0.009183 0.015987
4 H -0.918081 -1.493444 -0.336492 0.000955 0.014913 0.014214
5 H -0.928366 1.683499 -0.723464 0.003118 -0.034207 0.016236
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.5s
Starting SCF solution at 17.5s
Final RHF results
------------------
Total SCF energy = -39.370678450705
One-electron energy = -73.977673652167
Two-electron energy = 23.889501583027
Nuclear repulsion energy = 10.717493618436
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.230053 0.291713 -1.899494 0.010533 0.019277 -0.005403
2 H -0.300756 -0.809505 2.731481 0.042572 0.040756 0.145680
3 H 1.922070 0.049129 -0.704619 -0.020501 -0.020094 0.009129
4 H -0.848862 -1.293680 0.679870 -0.025421 -0.011168 -0.159246
5 H -0.897357 1.620246 -0.751745 -0.007183 -0.028771 0.009841
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.5s
Starting SCF solution at 17.5s
Final RHF results
------------------
Total SCF energy = -39.471615090068
One-electron energy = -73.110834124509
Two-electron energy = 23.294668830597
Nuclear repulsion energy = 10.344550203844
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.531958 0.699920 -2.148474 -0.002599 -0.000687 0.009138
2 H -0.341038 -0.884731 2.795042 0.017245 0.007150 0.039247
3 H 1.921733 0.049338 -0.704875 -0.010955 -0.001671 0.006296
4 H -0.757766 -0.938762 1.422671 -0.009099 0.006044 -0.061591
5 H -0.894649 1.511437 -0.831319 0.005408 -0.010836 0.006910
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.6s
Starting SCF solution at 17.6s
Final RHF results
------------------
Total SCF energy = -39.477353514156
One-electron energy = -72.812304861914
Two-electron energy = 23.110957724426
Nuclear repulsion energy = 10.223993623332
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.703390 0.879371 -2.219701 -0.008164 0.000261 0.003964
2 H -0.373235 -1.051401 2.924664 0.000226 0.005263 -0.012403
3 H 1.921440 0.049398 -0.705156 -0.011881 -0.000308 0.007265
4 H -0.731323 -0.542134 1.752159 0.004440 0.002155 -0.006042
5 H -1.061514 0.928883 -1.093075 0.015379 -0.007371 0.007216
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.6s
Starting SCF solution at 17.6s
Final RHF results
------------------
Total SCF energy = -39.473900407356
One-electron energy = -72.937697706198
Two-electron energy = 23.198690438995
Nuclear repulsion energy = 10.265106859847
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.620956 0.954163 -2.106281 -0.007400 -0.001218 0.003572
2 H -0.358036 -1.075025 2.834948 0.007921 -0.026284 0.016757
3 H 1.921465 0.049259 -0.704991 -0.011329 -0.002777 0.008396
4 H -0.585235 -0.054012 1.888554 -0.002792 0.031049 -0.040134
5 H -1.153550 0.148818 -1.328737 0.013600 -0.000771 0.011408
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.7s
Starting SCF solution at 17.7s
Final RHF results
------------------
Total SCF energy = -39.389890720280
One-electron energy = -73.548294553091
Two-electron energy = 23.639117541725
Nuclear repulsion energy = 10.519286291086
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.420753 1.122576 -1.701916 -0.001636 -0.011754 0.000022
2 H -0.310013 -1.118506 2.713448 0.022405 -0.133211 0.075559
3 H 1.921619 0.048942 -0.704609 -0.012309 0.006833 0.015773
4 H -0.573721 0.574723 1.606415 -0.012965 0.128397 -0.114346
5 H -1.189164 -0.179641 -1.392054 0.004504 0.009735 0.022992
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.7s
Starting SCF solution at 17.7s
Final RHF results
------------------
Total SCF energy = -39.344408713087
One-electron energy = -75.393552900813
Two-electron energy = 24.586367186315
Nuclear repulsion energy = 11.462777001411
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.254005 1.110186 -1.153812 0.031320 0.015911 -0.126877
2 H -0.249404 -1.151093 2.469079 0.004217 -0.091001 0.067708
3 H 1.942542 0.043527 -0.692553 -0.025745 0.016850 0.032875
4 H -0.509142 1.170441 1.238772 -0.016944 0.028556 -0.026874
5 H -1.264968 -0.221608 -1.389984 0.007152 0.029684 0.053168
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.7s
Starting SCF solution at 17.7s
Final RHF results
------------------
Total SCF energy = -39.476901131260
One-electron energy = -77.667042887252
Two-electron energy = 25.540219964772
Nuclear repulsion energy = 12.649921791220
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.156291 0.877095 -0.672797 0.024113 0.109804 -0.132560
2 H -0.088820 -1.230218 1.702242 -0.007651 -0.054108 0.078301
3 H 1.993147 0.041882 -0.672966 -0.026506 -0.009460 0.021631
4 H -0.509772 1.321171 1.215261 -0.004890 -0.055194 -0.012444
5 H -1.331278 -0.245763 -1.397291 0.014934 0.008958 0.045072
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.8s
Starting SCF solution at 17.8s
Final RHF results
------------------
Total SCF energy = -39.466554809743
One-electron energy = -77.472339736628
Two-electron energy = 25.480979422422
Nuclear repulsion energy = 12.524805504464
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.206257 0.999513 -0.860763 0.024579 0.037833 -0.093380
2 H -0.020535 -0.718632 1.434013 0.007140 -0.027886 0.020121
3 H 2.029445 0.028606 -0.643578 -0.006067 -0.000397 0.029513
4 H -0.575490 1.013408 1.376518 -0.017353 -0.021842 -0.001438
5 H -1.335866 -0.246582 -1.396760 -0.008298 0.012292 0.045184
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.8s
Starting SCF solution at 17.8s
Final RHF results
------------------
Total SCF energy = -39.437162332380
One-electron energy = -75.345415578191
Two-electron energy = 24.430180604716
Nuclear repulsion energy = 11.478072641095
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.388958 0.920583 -1.603960 0.004971 -0.041140 -0.005057
2 H 0.082286 -0.449592 1.595184 0.015973 -0.016387 -0.031267
3 H 2.029223 0.028654 -0.643177 -0.001211 0.028388 0.034002
4 H -0.794193 0.611276 1.532060 -0.001361 -0.000705 -0.036182
5 H -1.333648 -0.243704 -1.395928 -0.018372 0.029845 0.038504
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.9s
Starting SCF solution at 17.9s
Final RHF results
------------------
Total SCF energy = -39.439915667687
One-electron energy = -73.989138656605
Two-electron energy = 23.761742919305
Nuclear repulsion energy = 10.787480069613
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.591611 0.494523 -2.154623 0.004342 -0.013674 0.035676
2 H 0.221159 -0.206916 1.874774 -0.000692 0.002773 -0.038644
3 H 2.029131 0.028797 -0.643338 0.014653 0.009691 0.017318
4 H -0.898216 0.396315 1.561088 0.015847 -0.004983 -0.036055
5 H -1.368099 0.023417 -1.339149 -0.034150 0.006192 0.021705
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.9s
Starting SCF solution at 17.9s
Final RHF results
------------------
Total SCF energy = -39.424581896831
One-electron energy = -72.294657057132
Two-electron energy = 22.968375481229
Nuclear repulsion energy = 9.901699679073
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.810027 0.056824 -2.420229 0.093719 -0.012884 -0.029064
2 H 0.205142 -0.056401 2.155360 -0.000078 0.002081 -0.026233
3 H 2.030830 0.029860 -0.644791 0.008946 -0.002807 0.015443
4 H -1.002879 0.066877 1.626975 0.007938 0.001002 -0.020557
5 H -1.555295 0.384127 -1.347595 -0.110525 0.012608 0.060410
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.0s
Starting SCF solution at 18.0s
Final RHF results
------------------
Total SCF energy = -39.319190572513
One-electron energy = -70.230941013548
Two-electron energy = 21.999925054234
Nuclear repulsion energy = 8.911825386801
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.234285 -0.219901 -2.670938 0.128653 -0.036724 -0.040647
2 H 0.124275 0.049660 2.403112 0.003894 0.002066 -0.012479
3 H 2.080855 0.048769 -0.729268 -0.007664 -0.000754 0.003019
4 H -1.051946 -0.081780 1.764319 -0.001167 -0.000330 -0.009194
5 H -1.907076 0.695744 -1.470154 -0.123716 0.035742 0.059301
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.0s
Starting SCF solution at 18.0s
Final RHF results
------------------
Total SCF energy = -39.210565053448
One-electron energy = -68.656181450306
Two-electron energy = 21.252426267127
Nuclear repulsion energy = 8.193190129731
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.838725 -0.300436 -2.942847 0.100744 -0.023202 -0.020070
2 H -0.007506 -0.135135 2.669680 0.000994 0.001077 -0.006872
3 H 2.166564 0.056113 -0.878465 -0.013770 -0.000592 -0.009802
4 H -1.059022 -0.040634 1.833838 -0.000009 -0.000388 -0.001409
5 H -2.235744 0.727888 -1.589863 -0.087959 0.023104 0.038153
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.0s
Starting SCF solution at 18.0s
Final RHF results
------------------
Total SCF energy = -39.151855090644
One-electron energy = -67.778820094718
Two-electron energy = 20.869017787046
Nuclear repulsion energy = 7.757947217028
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.332816 -0.210251 -3.074321 0.071812 -0.012394 -0.009117
2 H -0.236132 -0.360936 2.846049 0.031854 -0.032762 0.033262
3 H 2.219674 0.024904 -0.968864 -0.010995 0.000033 -0.013743
4 H -1.033539 0.434581 1.887358 -0.031170 0.033931 -0.037584
5 H -2.370849 0.687677 -1.513170 -0.061501 0.011192 0.027183
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.1s
Starting SCF solution at 18.1s
Final RHF results
------------------
Total SCF energy = -39.059635388800
One-electron energy = -67.799870262606
Two-electron energy = 21.004636584992
Nuclear repulsion energy = 7.735598288815
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.282560 -0.132001 -3.022947 0.074767 -0.011281 -0.011817
2 H -0.201906 -0.389168 2.728532 0.055012 -0.113332 0.076491
3 H 2.161967 -0.090733 -0.906973 -0.012777 0.002292 -0.013442
4 H -1.069497 1.263370 1.427386 -0.050526 0.120348 -0.074539
5 H -2.223186 0.557490 -1.397179 -0.066477 0.001973 0.023307
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.1s
Starting SCF solution at 18.1s
Final RHF results
------------------
Total SCF energy = -39.152815896284
One-electron energy = -69.189404086761
Two-electron energy = 21.668324429875
Nuclear repulsion energy = 8.368263760602
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.691149 0.312729 -2.753668 0.113996 -0.005754 -0.027359
2 H -0.255146 -0.432308 2.360567 0.054580 -0.129352 0.050955
3 H 2.023778 -0.168425 -0.714182 -0.015591 0.005069 -0.005153
4 H -1.028215 1.291048 1.403110 -0.051513 0.133638 -0.073868
5 H -2.093104 0.438706 -1.344739 -0.101471 -0.003601 0.055425
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.2s
Starting SCF solution at 18.2s
Final RHF results
------------------
Total SCF energy = -39.322929736596
One-electron energy = -71.292345593490
Two-electron energy = 22.620168311334
Nuclear repulsion energy = 9.349247545560
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.997190 0.673447 -2.386957 0.125392 0.013829 -0.030532
2 H -0.336676 -0.246235 2.031111 0.052437 -0.121820 0.019994
3 H 1.930724 -0.187711 -0.647977 0.003155 0.003876 0.014476
4 H -0.991023 1.281707 1.407802 -0.045444 0.116827 -0.073274
5 H -1.887850 0.311268 -1.411459 -0.135540 -0.012712 0.069336
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.2s
Starting SCF solution at 18.2s
Final RHF results
------------------
Total SCF energy = -39.395918229135
One-electron energy = -74.176220842840
Two-electron energy = 24.002989840778
Nuclear repulsion energy = 10.777312772927
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.404348 1.046698 -1.640880 0.057538 0.000842 -0.035224
2 H -0.336594 -0.338763 1.691819 0.044458 -0.121962 -0.004199
3 H 1.869339 -0.190444 -0.620016 0.025895 0.017547 0.039460
4 H -0.969340 1.298740 1.400898 -0.043492 0.094918 -0.049780
5 H -1.752130 0.198197 -1.400676 -0.084399 0.008656 0.049743
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.2s
Starting SCF solution at 18.2s
Final RHF results
------------------
Total SCF energy = -39.461401034524
One-electron energy = -77.188727768837
Two-electron energy = 25.406602078056
Nuclear repulsion energy = 12.320724656257
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.141959 0.994636 -1.003776 0.074880 0.041267 -0.187325
2 H -0.251495 -0.505204 1.327351 0.001764 -0.029749 0.050399
3 H 1.862763 -0.190446 -0.618006 0.011924 -0.012567 0.036101
4 H -0.760088 1.688018 1.092930 -0.058251 -0.021316 0.047594
5 H -1.750870 0.198281 -1.400472 -0.030316 0.022364 0.053231
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.3s
Starting SCF solution at 18.3s
Final RHF results
------------------
Total SCF energy = -39.668385602056
One-electron energy = -79.659373491720
Two-electron energy = 26.376314742593
Nuclear repulsion energy = 13.614673147071
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.014631 0.646335 -0.375194 0.034289 0.081707 -0.106319
2 H -0.354621 -0.615532 1.247729 0.011087 0.016168 0.005483
3 H 1.854741 -0.183738 -0.622580 -0.000435 -0.040383 0.040541
4 H -0.457487 2.173104 0.851057 -0.028814 -0.053228 0.021976
5 H -1.714500 0.184027 -1.385014 -0.016126 -0.004265 0.038319
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.3s
Starting SCF solution at 18.3s
Final RHF results
------------------
Total SCF energy = -39.726863492484
One-electron energy = -79.486305813878
Two-electron energy = 26.240274444445
Nuclear repulsion energy = 13.519167876949
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.210483 0.441099 -0.020365 -0.000001 -0.000002 0.000003
2 H -0.380084 -0.967310 1.455435 -0.000015 -0.000146 0.000151
3 H 1.599992 0.236972 -0.953569 0.000186 -0.000019 -0.000099
4 H -0.347428 2.310787 0.801749 -0.000014 0.000192 0.000085
5 H -1.714415 0.183944 -1.385070 -0.000155 -0.000026 -0.000140
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.4s
Starting SCF solution at 18.4s
Final RHF results
------------------
Total SCF energy = -39.726863526847
One-electron energy = -79.486779409898
Two-electron energy = 26.240469008259
Nuclear repulsion energy = 13.519446874792
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.4s
Starting SCF solution at 18.4s
Final RHF results
------------------
Total SCF energy = -39.528484233516
One-electron energy = -77.564321260156
Two-electron energy = 25.439349494198
Nuclear repulsion energy = 12.596487532443
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.4s
Starting SCF solution at 18.4s
Final RHF results
------------------
Total SCF energy = -39.366588351705
One-electron energy = -75.949039156924
Two-electron energy = 24.777727499739
Nuclear repulsion energy = 11.804723305480
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.5s
Starting SCF solution at 18.5s
Final RHF results
------------------
Total SCF energy = -39.381276839063
One-electron energy = -73.978350709497
Two-electron energy = 23.878389158033
Nuclear repulsion energy = 10.718684712401
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.5s
Starting SCF solution at 18.5s
Final RHF results
------------------
Total SCF energy = -39.472766491074
One-electron energy = -73.106409538993
Two-electron energy = 23.288847110329
Nuclear repulsion energy = 10.344795937590
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.5s
Starting SCF solution at 18.5s
Final RHF results
------------------
Total SCF energy = -39.477521095896
One-electron energy = -72.797124691509
Two-electron energy = 23.104607538155
Nuclear repulsion energy = 10.214996057457
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.5s
Starting SCF solution at 18.5s
Final RHF results
------------------
Total SCF energy = -39.474675236607
One-electron energy = -72.934019819768
Two-electron energy = 23.194166265284
Nuclear repulsion energy = 10.265178317877
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.6s
Starting SCF solution at 18.6s
Final RHF results
------------------
Total SCF energy = -39.400749270948
One-electron energy = -73.549349823042
Two-electron energy = 23.628587318534
Nuclear repulsion energy = 10.520013233559
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.6s
Starting SCF solution at 18.6s
Final RHF results
------------------
Total SCF energy = -39.351909477886
One-electron energy = -75.452600417204
Two-electron energy = 24.607287040011
Nuclear repulsion energy = 11.493403899307
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.6s
Starting SCF solution at 18.6s
Final RHF results
------------------
Total SCF energy = -39.486231293293
One-electron energy = -77.776584391930
Two-electron energy = 25.586491987555
Nuclear repulsion energy = 12.703861111082
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.7s
Starting SCF solution at 18.7s
Final RHF results
------------------
Total SCF energy = -39.469721782551
One-electron energy = -77.551602188573
Two-electron energy = 25.515619593824
Nuclear repulsion energy = 12.566260812198
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.7s
Starting SCF solution at 18.7s
Final RHF results
------------------
Total SCF energy = -39.438975480120
One-electron energy = -75.311354757610
Two-electron energy = 24.411535218264
Nuclear repulsion energy = 11.460844059226
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.7s
Starting SCF solution at 18.7s
Final RHF results
------------------
Total SCF energy = -39.441259259341
One-electron energy = -73.967655915144
Two-electron energy = 23.750444521692
Nuclear repulsion energy = 10.775952134111
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.8s
Starting SCF solution at 18.8s
Final RHF results
------------------
Total SCF energy = -39.429920761047
One-electron energy = -72.374625867908
Two-electron energy = 23.004533544979
Nuclear repulsion energy = 9.940171561882
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.8s
Starting SCF solution at 18.8s
Final RHF results
------------------
Total SCF energy = -39.327218205599
One-electron energy = -70.306597553921
Two-electron energy = 22.034708014645
Nuclear repulsion energy = 8.944671333677
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.8s
Starting SCF solution at 18.8s
Final RHF results
------------------
Total SCF energy = -39.214838109683
One-electron energy = -68.693291373315
Two-electron energy = 21.269458633950
Nuclear repulsion energy = 8.208994629682
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.8s
Starting SCF solution at 18.8s
Final RHF results
------------------
Total SCF energy = -39.155191099881
One-electron energy = -67.816201191181
Two-electron energy = 20.882219980992
Nuclear repulsion energy = 7.778790110308
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.9s
Starting SCF solution at 18.9s
Final RHF results
------------------
Total SCF energy = -39.070785416726
One-electron energy = -67.859937512321
Two-electron energy = 21.027251855059
Nuclear repulsion energy = 7.761900240535
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.9s
Starting SCF solution at 18.9s
Final RHF results
------------------
Total SCF energy = -39.167990511743
One-electron energy = -69.276444136478
Two-electron energy = 21.700306839818
Nuclear repulsion energy = 8.408146784918
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.9s
Starting SCF solution at 18.9s
Final RHF results
------------------
Total SCF energy = -39.338585047556
One-electron energy = -71.414049908266
Two-electron energy = 22.665736523324
Nuclear repulsion energy = 9.409728337386
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.9s
Starting SCF solution at 18.9s
Final RHF results
------------------
Total SCF energy = -39.405053746694
One-electron energy = -74.279734112823
Two-electron energy = 24.039118679115
Nuclear repulsion energy = 10.835561687014
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.0s
Starting SCF solution at 19.0s
Final RHF results
------------------
Total SCF energy = -39.472944400849
One-electron energy = -77.400770636937
Two-electron energy = 25.495905097506
Nuclear repulsion energy = 12.431921138582
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.0s
Starting SCF solution at 19.0s
Final RHF results
------------------
Total SCF energy = -39.673901816695
One-electron energy = -79.704467405137
Two-electron energy = 26.390566099717
Nuclear repulsion energy = 13.639999488724
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.0s
Starting SCF solution at 19.0s
Final RHF results
------------------
Total SCF energy = -39.726863526333
One-electron energy = -79.486787772386
Two-electron energy = 26.240478060194
Nuclear repulsion energy = 13.519446185860
Time for solution = 0.0s
@ 11 0.073382 -39.7268635 -39.4399157 -39.7268635 -39.0596354
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.1s
Starting SCF solution at 19.1s
Final RHF results
------------------
Total SCF energy = -39.726863526848
One-electron energy = -79.486779409921
Two-electron energy = 26.240469008281
Nuclear repulsion energy = 13.519446874792
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
2 H 0.000000 0.000001 2.046994 -0.000001 -0.000000 0.000191
3 H 1.929925 -0.000001 -0.682333 0.000180 0.000001 -0.000062
4 H -0.964966 -1.671363 -0.682331 -0.000088 -0.000156 -0.000064
5 H -0.964961 1.671364 -0.682331 -0.000090 0.000155 -0.000064
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.1s
Starting SCF solution at 19.1s
Final RHF results
------------------
Total SCF energy = -39.538515527849
One-electron energy = -77.637578009742
Two-electron energy = 25.470360396670
Nuclear repulsion energy = 12.628702085223
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.010962 -0.007630 -0.807615 0.003057 0.005975 -0.225305
2 H -0.149432 -0.405450 2.330687 -0.012167 -0.029570 0.129364
3 H 2.011401 0.013385 -0.690897 -0.020267 0.002156 0.027317
4 H -0.993600 -1.689412 -0.579809 0.019851 0.038738 0.044952
5 H -0.994059 1.724294 -0.705320 0.009526 -0.017299 0.023672
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.1s
Starting SCF solution at 19.1s
Final RHF results
------------------
Total SCF energy = -39.377741944605
One-electron energy = -76.058121652209
Two-electron energy = 24.821516348278
Nuclear repulsion energy = 11.858863359326
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.037572 0.036526 -1.378535 0.019923 0.031024 -0.125009
2 H -0.312378 -0.813459 2.674045 -0.003476 -0.014419 0.085580
3 H 1.962908 0.050894 -0.698298 -0.024371 -0.007635 0.015587
4 H -0.925283 -1.500805 -0.267193 0.005091 0.020943 0.008449
5 H -0.941987 1.697826 -0.723811 0.002833 -0.029914 0.015393
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.2s
Starting SCF solution at 19.2s
Final RHF results
------------------
Total SCF energy = -39.394359880619
One-electron energy = -74.209505178331
Two-electron energy = 23.980752545949
Nuclear repulsion energy = 10.834392751762
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.181685 0.220466 -1.806065 0.011822 0.021476 -0.008014
2 H -0.312239 -0.813283 2.674000 0.040570 0.040885 0.139155
3 H 1.930825 0.052516 -0.688003 -0.019849 -0.021380 0.009127
4 H -0.832545 -1.306780 0.756819 -0.024082 -0.012203 -0.149861
5 H -0.911629 1.629932 -0.729690 -0.008461 -0.028777 0.009593
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.2s
Starting SCF solution at 19.2s
Final RHF results
------------------
Total SCF energy = -39.472687915000
One-electron energy = -73.211481311015
Two-electron energy = 23.339521683167
Nuclear repulsion energy = 10.399271712847
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.506045 0.695846 -2.094623 -0.001772 -0.000207 0.013722
2 H -0.361452 -0.928868 2.753055 0.013521 0.007301 0.026806
3 H 1.929838 0.052650 -0.688598 -0.010807 -0.002611 0.003803
4 H -0.768397 -0.995302 1.408873 -0.005022 0.006710 -0.048852
5 H -0.887371 1.558491 -0.780056 0.004080 -0.011194 0.004521
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.3s
Starting SCF solution at 19.3s
Final RHF results
------------------
Total SCF energy = -39.477421714138
One-electron energy = -72.844897863314
Two-electron energy = 23.126840851821
Nuclear repulsion energy = 10.240635297354
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.701047 0.910390 -2.176119 -0.009037 -0.000567 0.007436
2 H -0.395135 -1.119364 2.897250 -0.000317 0.006455 -0.014582
3 H 1.929663 0.052696 -0.688650 -0.010398 -0.000188 0.005864
4 H -0.752434 -0.634754 1.718793 0.005225 0.001788 -0.003715
5 H -1.048938 1.027949 -1.035927 0.014527 -0.007487 0.004997
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.3s
Starting SCF solution at 19.3s
Final RHF results
------------------
Total SCF energy = -39.476045258091
One-electron energy = -72.966265380871
Two-electron energy = 23.194260836090
Nuclear repulsion energy = 10.295959286690
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.638761 0.979526 -2.081781 -0.009983 -0.003337 0.005975
2 H -0.379551 -1.140395 2.818716 0.001388 0.003223 -0.009948
3 H 1.929617 0.052672 -0.688666 -0.010384 -0.002141 0.006993
4 H -0.610675 -0.190890 1.911030 0.003429 0.002283 -0.011770
5 H -1.153338 0.239166 -1.299935 0.015549 -0.000028 0.008750
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.4s
Starting SCF solution at 19.4s
Final RHF results
------------------
Total SCF energy = -39.436006402981
One-electron energy = -73.536577010832
Two-electron energy = 23.577441317976
Nuclear repulsion energy = 10.523129289875
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.421519 1.155695 -1.649657 -0.002613 -0.011494 0.003644
2 H -0.307502 -1.175767 2.653154 0.020892 -0.111671 0.055584
3 H 1.929756 0.052509 -0.688411 -0.010023 0.004441 0.013240
4 H -0.559689 0.307972 1.768265 -0.012562 0.112014 -0.091478
5 H -1.193044 -0.153002 -1.372978 0.004307 0.006711 0.019010
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.4s
Starting SCF solution at 19.4s
Final RHF results
------------------
Total SCF energy = -39.365813941878
One-electron energy = -75.252102075042
Two-electron energy = 24.511225486343
Nuclear repulsion energy = 11.375062646821
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.249920 1.134565 -1.072879 0.021539 0.006668 -0.091864
2 H -0.252551 -1.200402 2.462176 0.009367 -0.111611 0.064657
3 H 1.947363 0.047149 -0.677671 -0.021321 0.017086 0.032528
4 H -0.505460 0.934001 1.442343 -0.013287 0.062141 -0.053193
5 H -1.270091 -0.195181 -1.377244 0.003702 0.025717 0.047872
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.4s
Starting SCF solution at 19.4s
Final RHF results
------------------
Total SCF energy = -39.469279927832
One-electron energy = -77.458913282822
Two-electron energy = 25.448403785654
Nuclear repulsion energy = 12.541229569336
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.153184 0.867283 -0.590826 0.025854 0.098266 -0.129699
2 H -0.111479 -1.295975 1.830125 -0.007110 -0.054728 0.076543
3 H 1.994696 0.047597 -0.655104 -0.025287 -0.006630 0.019533
4 H -0.496167 1.200401 1.362147 -0.007189 -0.045683 -0.007264
5 H -1.336061 -0.213623 -1.379775 0.013732 0.008775 0.040887
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.5s
Starting SCF solution at 19.5s
Final RHF results
------------------
Total SCF energy = -39.480563803847
One-electron energy = -77.807358097103
Two-electron energy = 25.629299187012
Nuclear repulsion energy = 12.697495106244
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.192457 0.983010 -0.727566 0.021886 0.054150 -0.092433
2 H -0.030656 -0.697593 1.474700 0.001293 -0.011505 0.029684
3 H 2.030581 0.030324 -0.629627 -0.004979 -0.007732 0.024711
4 H -0.540010 1.075774 1.422776 -0.011940 -0.041131 0.000289
5 H -1.339336 -0.214297 -1.379151 -0.006261 0.006218 0.037748
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.5s
Starting SCF solution at 19.5s
Final RHF results
------------------
Total SCF energy = -39.443810028955
One-electron energy = -75.420545228320
Two-electron energy = 24.463055594747
Nuclear repulsion energy = 11.513679604618
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.371428 1.007076 -1.470981 0.005728 -0.035007 -0.012933
2 H 0.066551 -0.466821 1.643647 0.014185 -0.015190 -0.027707
3 H 2.028859 0.030614 -0.629653 -0.001021 0.024612 0.034107
4 H -0.763746 0.639645 1.611553 -0.001865 -0.001014 -0.031799
5 H -1.326202 -0.205430 -1.378237 -0.017026 0.026599 0.038332
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.6s
Starting SCF solution at 19.6s
Final RHF results
------------------
Total SCF energy = -39.442713256041
One-electron energy = -74.132357236801
Two-electron energy = 23.823715761268
Nuclear repulsion energy = 10.865928219492
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.578524 0.563737 -2.093072 -0.008744 -0.021418 0.039887
2 H 0.208754 -0.237294 1.897355 0.001769 0.001465 -0.035922
3 H 2.028750 0.030746 -0.629836 0.012198 0.012323 0.016532
4 H -0.895970 0.415800 1.608634 0.013582 -0.004373 -0.035269
5 H -1.326480 -0.012646 -1.345243 -0.018805 0.012003 0.014773
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.6s
Starting SCF solution at 19.6s
Final RHF results
------------------
Total SCF energy = -39.445535528244
One-electron energy = -72.739092026375
Two-electron energy = 23.169027112918
Nuclear repulsion energy = 10.124529385212
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.730967 0.110609 -2.355235 0.061019 -0.007155 -0.013755
2 H 0.211191 -0.077441 2.184083 0.001329 0.002005 -0.025303
3 H 2.028879 0.030928 -0.630039 0.014368 -0.003283 0.017679
4 H -0.997235 0.087131 1.666536 0.008098 0.001051 -0.022137
5 H -1.451136 0.365803 -1.364883 -0.084815 0.007383 0.043516
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.7s
Starting SCF solution at 19.7s
Final RHF results
------------------
Total SCF energy = -39.354308265138
One-electron energy = -70.586536131530
Two-electron energy = 22.163961941290
Nuclear repulsion energy = 9.068265925102
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.106688 -0.163311 -2.604222 0.127478 -0.037604 -0.043939
2 H 0.123577 0.037603 2.439935 0.003037 0.001813 -0.012891
3 H 2.077437 0.047667 -0.702467 -0.001896 -0.001282 0.007126
4 H -1.052349 -0.071063 1.803431 0.000429 0.000173 -0.009815
5 H -1.804499 0.697484 -1.472146 -0.129048 0.036900 0.059520
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.7s
Starting SCF solution at 19.7s
Final RHF results
------------------
Total SCF energy = -39.231955418181
One-electron energy = -68.863364944566
Two-electron energy = 21.347844076644
Nuclear repulsion energy = 8.283565449741
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.728984 -0.260144 -2.903379 0.109346 -0.026219 -0.025401
2 H -0.002080 -0.139304 2.682259 0.001678 0.001039 -0.006602
3 H 2.171687 0.060159 -0.851140 -0.013229 -0.000212 -0.007528
4 H -1.057966 -0.042312 1.851207 -0.000594 -0.000208 -0.002446
5 H -2.153816 0.733157 -1.591920 -0.097202 0.025601 0.041977
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.7s
Starting SCF solution at 19.7s
Final RHF results
------------------
Total SCF energy = -39.166273772413
One-electron energy = -67.966679672039
Two-electron energy = 20.937106301049
Nuclear repulsion energy = 7.863299598577
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.246605 -0.168731 -3.040191 0.078513 -0.013402 -0.011322
2 H -0.256587 -0.370634 2.835642 0.008788 -0.009020 0.004981
3 H 2.218103 0.035233 -0.930397 -0.012049 0.000229 -0.013927
4 H -1.017819 0.356037 1.945250 -0.008281 0.010184 -0.010148
5 H -2.326642 0.682655 -1.502551 -0.066971 0.012009 0.030416
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.8s
Starting SCF solution at 19.8s
Final RHF results
------------------
Total SCF energy = -39.109382550899
One-electron energy = -68.122017207990
Two-electron energy = 21.130127018849
Nuclear repulsion energy = 7.882507638241
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.180181 -0.058850 -2.974838 0.084773 -0.011679 -0.013550
2 H -0.224692 -0.402367 2.682622 0.056278 -0.111763 0.071426
3 H 2.166550 -0.100765 -0.862621 -0.014688 0.002848 -0.015248
4 H -1.022459 1.083928 1.555353 -0.054117 0.116349 -0.077553
5 H -2.169307 0.519920 -1.351210 -0.072245 0.004245 0.034925
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.8s
Starting SCF solution at 19.8s
Final RHF results
------------------
Total SCF energy = -39.219903862030
One-electron energy = -69.626549151516
Two-electron energy = 21.833470844661
Nuclear repulsion energy = 8.573174444825
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.539739 0.374597 -2.666650 0.125238 -0.003075 -0.032909
2 H -0.292340 -0.422647 2.353908 0.053187 -0.117724 0.042033
3 H 2.019300 -0.169936 -0.672581 -0.015067 0.004589 -0.003091
4 H -1.002603 1.093447 1.548534 -0.050823 0.120119 -0.070428
5 H -2.028258 0.399751 -1.316353 -0.112535 -0.003909 0.064394
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.9s
Starting SCF solution at 19.9s
Final RHF results
------------------
Total SCF energy = -39.384014103207
One-electron energy = -71.885513086226
Two-electron energy = 22.850594258281
Nuclear repulsion energy = 9.650904724739
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.862435 0.695424 -2.268540 0.113460 0.015782 -0.026160
2 H -0.366508 -0.255735 2.058955 0.039306 -0.083587 0.004091
3 H 1.930251 -0.186752 -0.611391 0.009286 0.003032 0.016705
4 H -0.970967 1.085136 1.551920 -0.031044 0.079006 -0.056422
5 H -1.783936 0.264570 -1.397271 -0.131008 -0.014233 0.061786
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.9s
Starting SCF solution at 19.9s
Final RHF results
------------------
Total SCF energy = -39.427069571924
One-electron energy = -74.713602807851
Two-electron energy = 24.210252957541
Nuclear repulsion energy = 11.076280278387
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.349074 1.066599 -1.474652 0.027915 -0.007967 -0.030290
2 H -0.356257 -0.374470 1.730800 0.034734 -0.090528 -0.011493
3 H 1.867758 -0.192144 -0.587372 0.025099 0.014918 0.039054
4 H -0.939659 1.115208 1.536928 -0.031615 0.067340 -0.039827
5 H -1.670644 0.173825 -1.374733 -0.056133 0.016237 0.042557
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.9s
Starting SCF solution at 19.9s
Final RHF results
------------------
Total SCF energy = -39.473626249265
One-electron energy = -77.498925428774
Two-electron energy = 25.535583684194
Nuclear repulsion energy = 12.489715495316
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.133961 0.964024 -0.864421 0.060587 0.045461 -0.171547
2 H -0.255163 -0.550846 1.391929 0.002840 -0.021629 0.047786
3 H 1.873075 -0.190804 -0.583663 0.008215 -0.013580 0.033783
4 H -0.748851 1.530732 1.235066 -0.050746 -0.031122 0.039722
5 H -1.700275 0.172494 -1.378010 -0.020897 0.020870 0.050256
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.0s
Starting SCF solution at 20.0s
Final RHF results
------------------
Total SCF energy = -39.671267152042
One-electron energy = -79.727105242710
Two-electron energy = 26.401868430963
Nuclear repulsion energy = 13.653969659705
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007230 0.608829 -0.307379 0.030967 0.080540 -0.094460
2 H -0.343251 -0.638297 1.306204 0.012236 0.024269 0.003840
3 H 1.871348 -0.189130 -0.584600 0.000505 -0.040200 0.037243
4 H -0.456935 2.113356 0.925604 -0.027347 -0.060503 0.019599
5 H -1.683244 0.167224 -1.368484 -0.016362 -0.004106 0.033778
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.0s
Starting SCF solution at 20.0s
Final RHF results
------------------
Total SCF energy = -39.726863526365
One-electron energy = -79.486786889293
Two-electron energy = 26.240477177068
Nuclear repulsion energy = 13.519446185860
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.189076 0.426961 0.006602 -0.000001 -0.000001 0.000002
2 H -0.368237 -0.979817 1.482770 -0.000014 -0.000132 0.000137
3 H 1.628216 0.223165 -0.913235 0.000168 -0.000017 -0.000088
4 H -0.333410 2.297466 0.825480 -0.000013 0.000174 0.000076
5 H -1.682875 0.167023 -1.368600 -0.000140 -0.000024 -0.000127
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.1s
Starting SCF solution at 20.1s
Final RHF results
------------------
Total SCF energy = -39.726863554388
One-electron energy = -79.487218992554
Two-electron energy = 26.240656851243
Nuclear repulsion energy = 13.519698586924
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.1s
Starting SCF solution at 20.1s
Final RHF results
------------------
Total SCF energy = -39.553584747917
One-electron energy = -77.722182517676
Two-electron energy = 25.505986101145
Nuclear repulsion energy = 12.662611668615
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.1s
Starting SCF solution at 20.1s
Final RHF results
------------------
Total SCF energy = -39.383134822721
One-electron energy = -76.131340527697
Two-electron energy = 24.850060358012
Nuclear repulsion energy = 11.898145346965
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.2s
Starting SCF solution at 20.2s
Final RHF results
------------------
Total SCF energy = -39.403959508221
One-electron energy = -74.211178960639
Two-electron energy = 23.970447296667
Nuclear repulsion energy = 10.836772155751
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.2s
Starting SCF solution at 20.2s
Final RHF results
------------------
Total SCF energy = -39.473406332676
One-electron energy = -73.199361045464
Two-electron energy = 23.331126589579
Nuclear repulsion energy = 10.394828123210
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.2s
Starting SCF solution at 20.2s
Final RHF results
------------------
Total SCF energy = -39.477589159258
One-electron energy = -72.825913574662
Two-electron energy = 23.118972061273
Nuclear repulsion energy = 10.229352354130
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.2s
Starting SCF solution at 20.2s
Final RHF results
------------------
Total SCF energy = -39.476218728851
One-electron energy = -72.948845998426
Two-electron energy = 23.186574393931
Nuclear repulsion energy = 10.286052875644
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.3s
Starting SCF solution at 20.3s
Final RHF results
------------------
Total SCF energy = -39.443348132803
One-electron energy = -73.539514626821
Two-electron energy = 23.569082270010
Nuclear repulsion energy = 10.527084224008
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.3s
Starting SCF solution at 20.3s
Final RHF results
------------------
Total SCF energy = -39.373223670634
One-electron energy = -75.283181592155
Two-electron energy = 24.519883902838
Nuclear repulsion energy = 11.390074018684
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.3s
Starting SCF solution at 20.3s
Final RHF results
------------------
Total SCF energy = -39.477585065924
One-electron energy = -77.561012213492
Two-electron energy = 25.491854224714
Nuclear repulsion energy = 12.591572922854
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.4s
Starting SCF solution at 20.4s
Final RHF results
------------------
Total SCF energy = -39.483995647391
One-electron energy = -77.895305523604
Two-electron energy = 25.668434504194
Nuclear repulsion energy = 12.742875372019
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.4s
Starting SCF solution at 20.4s
Final RHF results
------------------
Total SCF energy = -39.445358540238
One-electron energy = -75.392994487853
Two-electron energy = 24.447903814127
Nuclear repulsion energy = 11.499732133488
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.4s
Starting SCF solution at 20.4s
Final RHF results
------------------
Total SCF energy = -39.443924954747
One-electron energy = -74.094221780287
Two-electron energy = 23.804864015747
Nuclear repulsion energy = 10.845432809792
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.4s
Starting SCF solution at 20.4s
Final RHF results
------------------
Total SCF energy = -39.448399269277
One-electron energy = -72.799418823081
Two-electron energy = 23.195475391740
Nuclear repulsion energy = 10.155544162063
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.5s
Starting SCF solution at 20.5s
Final RHF results
------------------
Total SCF energy = -39.362600905610
One-electron energy = -70.672484071972
Two-electron energy = 22.203558186734
Nuclear repulsion energy = 9.106324979627
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.5s
Starting SCF solution at 20.5s
Final RHF results
------------------
Total SCF energy = -39.237093196697
One-electron energy = -68.908162834661
Two-electron energy = 21.368381975741
Nuclear repulsion energy = 8.302687662223
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.5s
Starting SCF solution at 20.5s
Final RHF results
------------------
Total SCF energy = -39.168853595741
One-electron energy = -67.995017846119
Two-electron energy = 20.948856031391
Nuclear repulsion energy = 7.877308218987
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.5s
Starting SCF solution at 20.6s
Final RHF results
------------------
Total SCF energy = -39.120880003077
One-electron energy = -68.184760411675
Two-electron energy = 21.152328538508
Nuclear repulsion energy = 7.911551870090
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.6s
Starting SCF solution at 20.6s
Final RHF results
------------------
Total SCF energy = -39.234666858007
One-electron energy = -69.721109180300
Two-electron energy = 21.867855103432
Nuclear repulsion energy = 8.618587218861
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.6s
Starting SCF solution at 20.6s
Final RHF results
------------------
Total SCF energy = -39.394576864299
One-electron energy = -71.999720931177
Two-electron energy = 22.894688039737
Nuclear repulsion energy = 9.710456027141
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.6s
Starting SCF solution at 20.6s
Final RHF results
------------------
Total SCF energy = -39.432077801941
One-electron energy = -74.779474821122
Two-electron energy = 24.230985464927
Nuclear repulsion energy = 11.116411554254
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.7s
Starting SCF solution at 20.7s
Final RHF results
------------------
Total SCF energy = -39.483207056116
One-electron energy = -77.680023603426
Two-electron energy = 25.612097998926
Nuclear repulsion energy = 12.584718548384
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.7s
Starting SCF solution at 20.7s
Final RHF results
------------------
Total SCF energy = -39.676330838084
One-electron energy = -79.758395287461
Two-electron energy = 26.410544479725
Nuclear repulsion energy = 13.671519969652
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.7s
Starting SCF solution at 20.7s
Final RHF results
------------------
Total SCF energy = -39.726863554102
One-electron energy = -79.487223767056
Two-electron energy = 26.240662144212
Nuclear repulsion energy = 13.519698068743
Time for solution = 0.0s
@ 12 0.065680 -39.7268635 -39.4427133 -39.7268635 -39.1093826
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.7s
Starting SCF solution at 20.7s
Final RHF results
------------------
Total SCF energy = -39.726863554389
One-electron energy = -79.487218984516
Two-electron energy = 26.240656843204
Nuclear repulsion energy = 13.519698586924
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000000 -0.000000 -0.000001 0.000001 0.000001
2 H 0.000001 0.000001 2.046956 -0.000001 -0.000000 0.000173
3 H 1.929889 -0.000002 -0.682320 0.000163 0.000000 -0.000056
4 H -0.964948 -1.671332 -0.682318 -0.000080 -0.000142 -0.000059
5 H -0.964943 1.671333 -0.682318 -0.000081 0.000141 -0.000059
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.8s
Starting SCF solution at 20.8s
Final RHF results
------------------
Total SCF energy = -39.562087653667
One-electron energy = -77.792958093351
Two-electron energy = 25.537187442768
Nuclear repulsion energy = 12.693682996916
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.003647 -0.013252 -0.695829 0.001338 0.003478 -0.230219
2 H -0.158370 -0.419922 2.320562 -0.014725 -0.035273 0.131396
3 H 2.013432 0.011483 -0.691854 -0.014845 0.003654 0.026538
4 H -1.005381 -1.692627 -0.509322 0.020529 0.039959 0.050264
5 H -0.998770 1.730975 -0.708487 0.007704 -0.011818 0.022021
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.8s
Starting SCF solution at 20.8s
Final RHF results
------------------
Total SCF energy = -39.394103795176
One-electron energy = -76.231934298892
Two-electron energy = 24.892169755544
Nuclear repulsion energy = 11.945660748172
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.015968 0.014385 -1.295393 0.015414 0.023989 -0.122412
2 H -0.318988 -0.805749 2.619259 -0.004058 -0.016195 0.088031
3 H 1.967140 0.049992 -0.699408 -0.021640 -0.006193 0.015042
4 H -0.934378 -1.509955 -0.187687 0.007642 0.024395 0.004993
5 H -0.954694 1.710688 -0.723334 0.002642 -0.025995 0.014346
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.9s
Starting SCF solution at 20.9s
Final RHF results
------------------
Total SCF energy = -39.415968955200
One-electron energy = -74.427273314404
Two-electron energy = 24.064221375875
Nuclear repulsion energy = 10.947082983328
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.130752 0.160697 -1.717430 0.012014 0.021721 -0.010996
2 H -0.318915 -0.805575 2.619050 0.038294 0.039614 0.128796
3 H 1.935456 0.055966 -0.683353 -0.018283 -0.021660 0.009737
4 H -0.822466 -1.304522 0.831785 -0.022481 -0.012199 -0.137438
5 H -0.921095 1.651177 -0.712100 -0.009544 -0.027475 0.009901
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.9s
Starting SCF solution at 20.9s
Final RHF results
------------------
Total SCF energy = -39.473160973073
One-electron energy = -73.298741597521
Two-electron energy = 23.379697257315
Nuclear repulsion energy = 10.445883367133
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.471922 0.674600 -2.058466 -0.000864 0.000626 0.016720
2 H -0.378227 -0.950204 2.714007 0.010560 0.007376 0.016811
3 H 1.933321 0.056205 -0.684402 -0.010445 -0.003819 0.002165
4 H -0.780270 -1.036413 1.392057 -0.001758 0.007268 -0.038600
5 H -0.888061 1.595039 -0.751079 0.002507 -0.011450 0.002904
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.0s
Starting SCF solution at 21.0s
Final RHF results
------------------
Total SCF energy = -39.477437321502
One-electron energy = -72.866809703214
Two-electron energy = 23.139112397956
Nuclear repulsion energy = 10.250259983755
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.688254 0.925343 -2.150948 -0.009020 -0.001056 0.009635
2 H -0.410179 -1.161789 2.869396 -0.000275 0.006646 -0.014749
3 H 1.933043 0.056288 -0.684673 -0.008939 -0.000355 0.004945
4 H -0.770838 -0.708432 1.679961 0.005403 0.002293 -0.003497
5 H -1.041900 1.113954 -0.989485 0.012831 -0.007528 0.003666
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.0s
Starting SCF solution at 21.0s
Final RHF results
------------------
Total SCF energy = -39.476471186210
One-electron energy = -72.939023024859
Two-electron energy = 23.178208589040
Nuclear repulsion energy = 10.284343249609
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.653493 0.991682 -2.081987 -0.010057 -0.003714 0.006884
2 H -0.400583 -1.164263 2.826251 0.000338 0.007314 -0.013736
3 H 1.932888 0.056154 -0.684522 -0.009440 -0.001709 0.006288
4 H -0.640406 -0.247413 1.901234 0.004375 -0.001414 -0.007260
5 H -1.158705 0.323416 -1.280602 0.014784 -0.000477 0.007823
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.0s
Starting SCF solution at 21.0s
Final RHF results
------------------
Total SCF energy = -39.462948013173
One-electron energy = -73.542834532723
Two-electron energy = 23.533822238421
Nuclear repulsion energy = 10.546064281129
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.428185 1.188767 -1.624516 -0.003195 -0.010780 0.004833
2 H -0.325210 -1.200539 2.598687 0.013856 -0.067218 0.027220
3 H 1.932838 0.056096 -0.684399 -0.008129 0.002875 0.011416
4 H -0.555405 0.107438 1.867649 -0.006538 0.070290 -0.059548
5 H -1.199972 -0.111904 -1.371157 0.004006 0.004833 0.016079
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.1s
Starting SCF solution at 21.1s
Final RHF results
------------------
Total SCF energy = -39.396521505244
One-electron energy = -75.129237987597
Two-electron energy = 24.427935002852
Nuclear repulsion energy = 11.304781479502
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.236662 1.166824 -1.013375 0.013668 -0.002436 -0.059655
2 H -0.272626 -1.224620 2.420835 0.012955 -0.122433 0.056661
3 H 1.939802 0.053860 -0.680751 -0.016503 0.015723 0.029752
4 H -0.511533 0.709454 1.601949 -0.010887 0.088348 -0.067515
5 H -1.286676 -0.160564 -1.381835 0.000768 0.020798 0.040757
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.1s
Starting SCF solution at 21.1s
Final RHF results
------------------
Total SCF energy = -39.462500787216
One-electron energy = -77.261040061733
Two-electron energy = 25.364313612353
Nuclear repulsion energy = 12.434225662164
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.142629 0.881805 -0.548430 0.026032 0.084757 -0.120881
2 H -0.150998 -1.307453 1.909255 -0.005976 -0.055032 0.071407
3 H 1.985359 0.054757 -0.656705 -0.021704 -0.004042 0.017805
4 H -0.494286 1.080799 1.473338 -0.009025 -0.033984 -0.004725
5 H -1.350501 -0.174920 -1.383075 0.010673 0.008302 0.036394
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.2s
Starting SCF solution at 21.2s
Final RHF results
------------------
Total SCF energy = -39.487389288584
One-electron energy = -77.987873949217
Two-electron energy = 25.710167891781
Nuclear repulsion energy = 12.790316768852
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.183242 0.957374 -0.652965 0.022650 0.054116 -0.092689
2 H -0.032056 -0.718747 1.469492 -0.000362 -0.000816 0.031604
3 H 2.022631 0.027711 -0.637627 -0.007456 -0.009096 0.022087
4 H -0.532715 1.041632 1.490544 -0.011209 -0.049578 0.004598
5 H -1.351564 -0.174673 -1.382172 -0.003622 0.005373 0.034401
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.2s
Starting SCF solution at 21.2s
Final RHF results
------------------
Total SCF energy = -39.449659174234
One-electron energy = -75.373988088400
Two-electron energy = 24.435207872874
Nuclear repulsion energy = 11.489121041292
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.354546 1.088186 -1.376119 0.005705 -0.025621 -0.016553
2 H 0.051993 -0.519159 1.670623 0.009971 -0.009200 -0.025646
3 H 2.019557 0.027793 -0.638286 0.001372 0.018705 0.033978
4 H -0.751652 0.596679 1.687712 0.000803 -0.004094 -0.028705
5 H -1.328457 -0.162166 -1.381103 -0.017852 0.020209 0.036925
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.3s
Starting SCF solution at 21.3s
Final RHF results
------------------
Total SCF energy = -39.445962909292
One-electron energy = -74.124615430811
Two-electron energy = 23.816096631774
Nuclear repulsion energy = 10.862555889745
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.568817 0.628475 -2.068532 -0.009451 -0.023170 0.036026
2 H 0.199198 -0.277876 1.912468 0.003116 0.000758 -0.033208
3 H 2.019529 0.028058 -0.638181 0.009903 0.012732 0.016459
4 H -0.897852 0.407403 1.648265 0.011485 -0.003311 -0.033586
5 H -1.311833 -0.030939 -1.353989 -0.015053 0.012991 0.014309
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.4s
Starting SCF solution at 21.4s
Final RHF results
------------------
Total SCF energy = -39.455624791065
One-electron energy = -73.072489901939
Two-electron energy = 23.316005777702
Nuclear repulsion energy = 10.300859333171
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.678300 0.146031 -2.325064 0.028684 -0.002886 0.002605
2 H 0.213282 -0.104992 2.194712 0.001618 0.002021 -0.024650
3 H 2.019689 0.028190 -0.638331 0.016398 -0.003284 0.017742
4 H -0.995178 0.090678 1.688980 0.008635 0.000985 -0.022485
5 H -1.377181 0.339019 -1.388792 -0.055334 0.003164 0.026789
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.4s
Starting SCF solution at 21.4s
Final RHF results
------------------
Total SCF energy = -39.385978760836
One-electron energy = -70.919115938890
Two-electron energy = 22.316974096410
Nuclear repulsion energy = 9.216163081644
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.989237 -0.119193 -2.560677 0.121242 -0.036473 -0.044353
2 H 0.118827 0.015339 2.468391 0.003101 0.001702 -0.012469
3 H 2.066528 0.044681 -0.700984 0.004160 -0.002134 0.010434
4 H -1.056853 -0.079791 1.831406 0.001017 0.000475 -0.010584
5 H -1.718376 0.687850 -1.492738 -0.129520 0.036431 0.056973
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.4s
Starting SCF solution at 21.4s
Final RHF results
------------------
Total SCF energy = -39.255036906390
One-electron energy = -69.071919573673
Two-electron energy = 21.443856017191
Nuclear repulsion energy = 8.373026650092
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.612320 -0.221415 -2.878742 0.116942 -0.028501 -0.031177
2 H -0.001848 -0.160326 2.688886 0.002078 0.001007 -0.006413
3 H 2.168314 0.062424 -0.843516 -0.011737 0.000016 -0.004682
4 H -1.060672 -0.060471 1.861848 -0.000872 -0.000030 -0.003279
5 H -2.085172 0.717414 -1.605789 -0.106411 0.027507 0.045551
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.5s
Starting SCF solution at 21.5s
Final RHF results
------------------
Total SCF energy = -39.179688851422
One-electron energy = -68.129003966638
Two-electron energy = 21.004763069527
Nuclear repulsion energy = 7.944552045690
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.137214 -0.133819 -3.020100 0.086200 -0.014285 -0.014484
2 H -0.255568 -0.395612 2.834483 -0.000159 -0.000197 -0.005709
3 H 2.208222 0.045452 -0.910042 -0.013075 0.000364 -0.013604
4 H -1.024485 0.290563 1.966533 0.000631 0.001374 0.000094
5 H -2.287949 0.657137 -1.506822 -0.073596 0.012745 0.033704
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.5s
Starting SCF solution at 21.5s
Final RHF results
------------------
Total SCF energy = -39.157442011547
One-electron energy = -68.422426232097
Two-electron energy = 21.238644229973
Nuclear repulsion energy = 8.026339990577
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 2.064672 0.005297 -2.946924 0.094536 -0.010843 -0.018918
2 H -0.237026 -0.430736 2.641421 0.052069 -0.097640 0.058452
3 H 2.168505 -0.105460 -0.840074 -0.016395 0.003067 -0.014075
4 H -0.977196 0.882083 1.676880 -0.051375 0.100833 -0.069820
5 H -2.127825 0.448544 -1.317057 -0.078835 0.004582 0.044361
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.6s
Starting SCF solution at 21.6s
Final RHF results
------------------
Total SCF energy = -39.278300040110
One-electron energy = -70.028005208384
Two-electron energy = 21.979457228613
Nuclear repulsion energy = 8.770247939660
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.396784 0.397154 -2.602359 0.132062 0.001673 -0.040279
2 H -0.300023 -0.435028 2.359189 0.043855 -0.088597 0.026555
3 H 2.028177 -0.173229 -0.650809 -0.012713 0.003104 0.000918
4 H -0.966932 0.885428 1.674750 -0.041601 0.090182 -0.056812
5 H -1.959061 0.314713 -1.297560 -0.121603 -0.006361 0.069618
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.6s
Starting SCF solution at 21.6s
Final RHF results
------------------
Total SCF energy = -39.423677659652
One-electron energy = -72.469591666471
Two-electron energy = 23.085872642869
Nuclear repulsion energy = 9.960041363950
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.728739 0.685038 -2.152512 0.090131 0.015112 -0.017516
2 H -0.367210 -0.321186 2.097340 0.020228 -0.036149 -0.012848
3 H 1.932717 -0.191124 -0.582694 0.015150 0.003248 0.018093
4 H -0.957993 0.884056 1.675164 -0.010927 0.032177 -0.037780
5 H -1.682688 0.163535 -1.375522 -0.114582 -0.014389 0.050051
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.6s
Starting SCF solution at 21.6s
Final RHF results
------------------
Total SCF energy = -39.443023251526
One-electron energy = -75.119331729846
Two-electron energy = 24.367813466716
Nuclear repulsion energy = 11.308495011604
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.311975 1.060822 -1.321594 0.011765 -0.015806 -0.027081
2 H -0.351855 -0.450344 1.763309 0.023992 -0.057419 -0.016086
3 H 1.875279 -0.198139 -0.566021 0.020886 0.014700 0.036302
4 H -0.913207 0.937886 1.642958 -0.019868 0.037812 -0.031995
5 H -1.608502 0.106290 -1.351845 -0.036775 0.020712 0.038860
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.7s
Starting SCF solution at 21.7s
Final RHF results
------------------
Total SCF energy = -39.483697314351
One-electron energy = -77.756947598028
Two-electron energy = 25.642329882240
Nuclear repulsion energy = 12.630920401438
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.112477 0.907580 -0.736781 0.051252 0.051115 -0.154627
2 H -0.254099 -0.634695 1.438807 0.002907 -0.011465 0.045651
3 H 1.879307 -0.197500 -0.563649 0.005017 -0.014838 0.030290
4 H -0.753406 1.349933 1.360522 -0.043177 -0.042067 0.032600
5 H -1.665821 0.104289 -1.359374 -0.016000 0.017256 0.046086
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.7s
Starting SCF solution at 21.7s
Final RHF results
------------------
Total SCF energy = -39.672649870241
One-electron energy = -79.773196843905
Two-electron energy = 26.419326785657
Nuclear repulsion energy = 13.681220188007
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.015094 0.544877 -0.253351 0.027956 0.082101 -0.085970
2 H -0.332916 -0.707663 1.350598 0.011831 0.030497 0.005198
3 H 1.878770 -0.197013 -0.563769 0.001119 -0.039798 0.033733
4 H -0.490369 2.007236 1.004838 -0.024940 -0.068211 0.017231
5 H -1.663843 0.103979 -1.358658 -0.015966 -0.004588 0.029808
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.8s
Starting SCF solution at 21.8s
Final RHF results
------------------
Total SCF energy = -39.726863554187
One-electron energy = -79.487222391882
Two-electron energy = 26.240660768952
Nuclear repulsion energy = 13.519698068743
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.188656 0.369725 0.035642 -0.000000 -0.000001 0.000001
2 H -0.384388 -1.034517 1.512068 -0.000014 -0.000119 0.000125
3 H 1.641089 0.168071 -0.859564 0.000153 -0.000016 -0.000077
4 H -0.347856 2.241479 0.848797 -0.000013 0.000158 0.000068
5 H -1.663473 0.103860 -1.358725 -0.000125 -0.000023 -0.000117
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.8s
Starting SCF solution at 21.8s
Final RHF results
------------------
Total SCF energy = -39.726863577090
One-electron energy = -79.487615816013
Two-electron energy = 26.240825448115
Nuclear repulsion energy = 13.519926790808
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.8s
Starting SCF solution at 21.8s
Final RHF results
------------------
Total SCF energy = -39.577742415499
One-electron energy = -77.874638803071
Two-electron energy = 25.571522084545
Nuclear repulsion energy = 12.725374303028
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.9s
Starting SCF solution at 21.9s
Final RHF results
------------------
Total SCF energy = -39.399321431957
One-electron energy = -76.302495165950
Two-electron energy = 24.920563433385
Nuclear repulsion energy = 11.982610300608
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.9s
Starting SCF solution at 21.9s
Final RHF results
------------------
Total SCF energy = -39.424186517094
One-electron energy = -74.430989155785
Two-electron energy = 24.055508261942
Nuclear repulsion energy = 10.951294376749
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.9s
Starting SCF solution at 21.9s
Final RHF results
------------------
Total SCF energy = -39.473632876288
One-electron energy = -73.281337010615
Two-electron energy = 23.369644729906
Nuclear repulsion energy = 10.438059404420
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.0s
Starting SCF solution at 22.0s
Final RHF results
------------------
Total SCF energy = -39.477595156996
One-electron energy = -72.846554050038
Two-electron energy = 23.130655346320
Nuclear repulsion energy = 10.238303546722
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.0s
Starting SCF solution at 22.0s
Final RHF results
------------------
Total SCF energy = -39.476642751323
One-electron energy = -72.919843855692
Two-electron energy = 23.170157465093
Nuclear repulsion energy = 10.273043639276
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.0s
Starting SCF solution at 22.0s
Final RHF results
------------------
Total SCF energy = -39.465687378767
One-electron energy = -73.540190748043
Two-electron energy = 23.526206903048
Nuclear repulsion energy = 10.548296466227
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.0s
Starting SCF solution at 22.0s
Final RHF results
------------------
Total SCF energy = -39.404076129274
One-electron energy = -75.140224257629
Two-electron energy = 24.426016882581
Nuclear repulsion energy = 11.310131245774
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.1s
Starting SCF solution at 22.1s
Final RHF results
------------------
Total SCF energy = -39.469355685310
One-electron energy = -77.355200305530
Two-electron energy = 25.404830085593
Nuclear repulsion energy = 12.481014534628
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.1s
Starting SCF solution at 22.1s
Final RHF results
------------------
Total SCF energy = -39.490941738809
One-electron energy = -78.070133002962
Two-electron energy = 25.747103448128
Nuclear repulsion energy = 12.832087816025
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.1s
Starting SCF solution at 22.1s
Final RHF results
------------------
Total SCF energy = -39.450891125857
One-electron energy = -75.354698090370
Two-electron energy = 24.424625942436
Nuclear repulsion energy = 11.479181022078
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.2s
Starting SCF solution at 22.2s
Final RHF results
------------------
Total SCF energy = -39.447033139029
One-electron energy = -74.086560739482
Two-electron energy = 23.797363631019
Nuclear repulsion energy = 10.842163969433
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.2s
Starting SCF solution at 22.2s
Final RHF results
------------------
Total SCF energy = -39.456862296679
One-electron energy = -73.104426352317
Two-electron energy = 23.329243215159
Nuclear repulsion energy = 10.318320840479
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.2s
Starting SCF solution at 22.2s
Final RHF results
------------------
Total SCF energy = -39.393881782914
One-electron energy = -71.012273845445
Two-electron energy = 22.359749675797
Nuclear repulsion energy = 9.258642386735
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.2s
Starting SCF solution at 22.2s
Final RHF results
------------------
Total SCF energy = -39.261057148100
One-electron energy = -69.125229394514
Two-electron energy = 21.468315522033
Nuclear repulsion energy = 8.395856724381
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.3s
Starting SCF solution at 22.3s
Final RHF results
------------------
Total SCF energy = -39.182707954871
One-electron energy = -68.156377542153
Two-electron energy = 21.017219119392
Nuclear repulsion energy = 7.956450467889
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.3s
Starting SCF solution at 22.3s
Final RHF results
------------------
Total SCF energy = -39.167601962703
One-electron energy = -68.487464379531
Two-electron energy = 21.261008454229
Nuclear repulsion energy = 8.058853962599
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.3s
Starting SCF solution at 22.3s
Final RHF results
------------------
Total SCF energy = -39.290638597452
One-electron energy = -70.126923719545
Two-electron energy = 22.016697993154
Nuclear repulsion energy = 8.819587128939
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.4s
Starting SCF solution at 22.4s
Final RHF results
------------------
Total SCF energy = -39.429398021853
One-electron energy = -72.560720591065
Two-electron energy = 23.122879223836
Nuclear repulsion energy = 10.008443345375
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.4s
Starting SCF solution at 22.4s
Final RHF results
------------------
Total SCF energy = -39.445596181707
One-electron energy = -75.150548408980
Two-electron energy = 24.375482107435
Nuclear repulsion energy = 11.329470119838
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.4s
Starting SCF solution at 22.4s
Final RHF results
------------------
Total SCF energy = -39.491719560267
One-electron energy = -77.912173492479
Two-electron energy = 25.708218306222
Nuclear repulsion energy = 12.712235625990
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.4s
Starting SCF solution at 22.4s
Final RHF results
------------------
Total SCF energy = -39.677548384636
One-electron energy = -79.795097827666
Two-electron energy = 26.424221906467
Nuclear repulsion energy = 13.693327536564
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.5s
Starting SCF solution at 22.5s
Final RHF results
------------------
Total SCF energy = -39.726863576919
One-electron energy = -79.487618065724
Two-electron energy = 26.240828450743
Nuclear repulsion energy = 13.519926038061
Time for solution = 0.0s
@ 13 0.104002 -39.7268636 -39.4459629 -39.7268636 -39.1574420
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.5s
Starting SCF solution at 22.5s
Final RHF results
------------------
Total SCF energy = -39.726863577091
One-electron energy = -79.487615807355
Two-electron energy = 26.240825439455
Nuclear repulsion energy = 13.519926790808
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000001 -0.000000 -0.000000 0.000001 0.000000
2 H 0.000001 0.000001 2.046922 -0.000001 -0.000000 0.000156
3 H 1.929856 -0.000002 -0.682309 0.000148 0.000001 -0.000051
4 H -0.964932 -1.671304 -0.682306 -0.000072 -0.000128 -0.000053
5 H -0.964927 1.671305 -0.682306 -0.000074 0.000127 -0.000053
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.5s
Starting SCF solution at 22.5s
Final RHF results
------------------
Total SCF energy = -39.584136111612
One-electron energy = -77.946102116836
Two-electron energy = 25.604250300728
Nuclear repulsion energy = 12.757715704497
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.003222 -0.016398 -0.589376 -0.000543 0.000855 -0.230088
2 H -0.162059 -0.422460 2.309054 -0.017271 -0.040748 0.130936
3 H 2.011593 0.009481 -0.692821 -0.009217 0.005270 0.024611
4 H -1.016076 -1.693790 -0.428769 0.021050 0.040775 0.055233
5 H -1.002546 1.735240 -0.710315 0.005980 -0.006152 0.019308
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.6s
Starting SCF solution at 22.6s
Final RHF results
------------------
Total SCF energy = -39.410170904211
One-electron energy = -76.402465946144
Two-electron energy = 24.964218016480
Nuclear repulsion energy = 12.028077025453
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.005979 -0.006004 -1.211209 0.011710 0.018354 -0.120919
2 H -0.320739 -0.788204 2.568067 -0.004698 -0.018050 0.089796
3 H 1.968030 0.048191 -0.701027 -0.018893 -0.004685 0.014434
4 H -0.944469 -1.519323 -0.098675 0.009358 0.026498 0.003494
5 H -0.968267 1.720949 -0.721605 0.002523 -0.022117 0.013196
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.6s
Starting SCF solution at 22.6s
Final RHF results
------------------
Total SCF energy = -39.434548421397
One-electron energy = -74.634356965326
Two-electron energy = 24.142530209006
Nuclear repulsion energy = 11.057278334924
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.086453 0.108986 -1.634404 0.011388 0.020472 -0.012866
2 H -0.321093 -0.788417 2.567425 0.035077 0.037144 0.114690
3 H 1.940995 0.061753 -0.685938 -0.016267 -0.021120 0.010250
4 H -0.811619 -1.294417 0.902110 -0.019994 -0.011174 -0.122266
5 H -0.926209 1.674467 -0.703956 -0.010205 -0.025322 0.010191
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.7s
Starting SCF solution at 22.7s
Final RHF results
------------------
Total SCF energy = -39.473308664194
One-electron energy = -73.380739382904
Two-electron energy = 23.418599175627
Nuclear repulsion energy = 10.488831543083
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.437099 0.643576 -2.031039 0.000084 0.001812 0.018773
2 H -0.386539 -0.958067 2.678730 0.008281 0.007294 0.009236
3 H 1.938679 0.062189 -0.687158 -0.010092 -0.005190 0.001032
4 H -0.787282 -1.068001 1.374282 0.000781 0.007877 -0.030754
5 H -0.889385 1.624795 -0.735621 0.000947 -0.011792 0.001713
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.7s
Starting SCF solution at 22.7s
Final RHF results
------------------
Total SCF energy = -39.477393775891
One-electron energy = -72.887865200260
Two-electron energy = 23.151384055171
Nuclear repulsion energy = 10.259087369198
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.673417 0.927618 -2.137941 -0.008677 -0.001340 0.011363
2 H -0.416620 -1.179694 2.843535 -0.000192 0.006655 -0.014724
3 H 1.938491 0.062245 -0.687369 -0.007626 -0.000672 0.004186
4 H -0.782326 -0.764545 1.641675 0.005529 0.002856 -0.003530
5 H -1.032736 1.190562 -0.953437 0.010966 -0.007499 0.002705
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.8s
Starting SCF solution at 22.8s
Final RHF results
------------------
Total SCF energy = -39.476836951570
One-electron energy = -72.908665257939
Two-electron energy = 23.162931359927
Nuclear repulsion energy = 10.268896946443
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.664903 0.992339 -2.089916 -0.010152 -0.003787 0.007476
2 H -0.414704 -1.180449 2.835734 0.000282 0.007258 -0.013682
3 H 1.937008 0.057132 -0.684818 -0.008435 -0.001504 0.005912
4 H -0.666032 -0.294704 1.883728 0.004359 -0.001046 -0.006814
5 H -1.161748 0.394665 -1.263703 0.013946 -0.000921 0.007108
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.8s
Starting SCF solution at 22.8s
Final RHF results
------------------
Total SCF energy = -39.471686697876
One-electron energy = -73.524130197110
Two-electron energy = 23.492646945978
Nuclear repulsion energy = 10.559796553256
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.448967 1.200242 -1.639917 -0.004882 -0.012108 0.006278
2 H -0.347520 -1.203317 2.583422 0.005208 -0.017271 -0.000050
3 H 1.937080 0.057097 -0.684619 -0.007083 0.002566 0.009531
4 H -0.563041 -0.016693 1.919888 0.001380 0.021595 -0.029207
5 H -1.202138 -0.063246 -1.372844 0.005377 0.005219 0.013448
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.9s
Starting SCF solution at 22.9s
Final RHF results
------------------
Total SCF energy = -39.429436898461
One-electron energy = -74.987642188257
Two-electron energy = 24.320475037635
Nuclear repulsion energy = 11.237730252161
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.237312 1.197375 -0.983098 0.008275 -0.011110 -0.035158
2 H -0.295691 -1.229068 2.379658 0.014128 -0.116502 0.043477
3 H 1.937755 0.057005 -0.684110 -0.012644 0.014160 0.025908
4 H -0.516291 0.490718 1.732565 -0.008693 0.096720 -0.067892
5 H -1.292093 -0.128558 -1.390966 -0.001067 0.016732 0.033665
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.9s
Starting SCF solution at 22.9s
Final RHF results
------------------
Total SCF energy = -39.456072819078
One-electron energy = -77.037060554626
Two-electron energy = 25.268997872884
Nuclear repulsion energy = 12.311989862664
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.135543 0.910021 -0.530508 0.024481 0.065820 -0.105681
2 H -0.192172 -1.298123 1.965214 -0.003512 -0.057749 0.062162
3 H 1.974799 0.057150 -0.663790 -0.017587 -0.000537 0.016842
4 H -0.495086 0.938498 1.571257 -0.010404 -0.016341 -0.005822
5 H -1.360357 -0.142136 -1.392188 0.007022 0.008807 0.032499
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.9s
Starting SCF solution at 22.9s
Final RHF results
------------------
Total SCF energy = -39.487637423664
One-electron energy = -77.982098598517
Two-electron energy = 25.709491800084
Nuclear repulsion energy = 12.784969374769
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.155215 0.934853 -0.580650 0.023343 0.048039 -0.092350
2 H -0.017323 -0.822454 1.456516 0.000704 0.001646 0.029732
3 H 2.001808 0.043478 -0.650087 -0.009629 -0.007821 0.020387
4 H -0.550668 0.892929 1.605985 -0.012851 -0.048202 0.009075
5 H -1.379068 -0.142368 -1.371431 -0.001566 0.006339 0.033156
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.0s
Starting SCF solution at 23.0s
Final RHF results
------------------
Total SCF energy = -39.454384093745
One-electron energy = -75.313030598607
Two-electron energy = 24.401444245971
Nuclear repulsion energy = 11.457202258890
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.308473 1.166365 -1.252856 0.005480 -0.017397 -0.018353
2 H 0.052048 -0.650980 1.686532 0.007270 -0.004304 -0.023924
3 H 1.994346 0.042623 -0.652250 0.002992 0.012757 0.033275
4 H -0.750209 0.454868 1.787922 0.002083 -0.004730 -0.026464
5 H -1.345897 -0.126733 -1.369405 -0.017825 0.013673 0.035465
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.0s
Starting SCF solution at 23.0s
Final RHF results
------------------
Total SCF energy = -39.449042682340
One-electron energy = -74.094072832708
Two-electron energy = 23.798030872301
Nuclear repulsion energy = 10.846999278067
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.528485 0.776045 -1.999083 -0.007864 -0.025040 0.030016
2 H 0.196991 -0.449019 1.915725 0.003090 0.002382 -0.030881
3 H 1.994232 0.042768 -0.652094 0.008076 0.011697 0.017144
4 H -0.897753 0.268326 1.723686 0.010157 -0.000978 -0.031855
5 H -1.324179 -0.003864 -1.341730 -0.013459 0.011939 0.015577
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.1s
Starting SCF solution at 23.1s
Final RHF results
------------------
Total SCF energy = -39.459347488714
One-electron energy = -73.302463758030
Two-electron energy = 23.415068639810
Nuclear repulsion energy = 10.428047629506
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.623338 0.285942 -2.288430 0.005357 -0.001917 0.016926
2 H 0.222009 -0.264350 2.197413 0.000438 0.003502 -0.024450
3 H 1.994311 0.042919 -0.652238 0.015370 -0.003447 0.015151
4 H -0.988632 -0.008116 1.730632 0.009744 0.001793 -0.022060
5 H -1.349383 0.360786 -1.363028 -0.030910 0.000068 0.014433
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.1s
Starting SCF solution at 23.1s
Final RHF results
------------------
Total SCF energy = -39.414913352204
One-electron energy = -71.268749094234
Two-electron energy = 22.476904118277
Nuclear repulsion energy = 9.376931623753
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.854540 0.036079 -2.515189 0.109061 -0.030805 -0.043835
2 H 0.126536 -0.156845 2.502656 0.002855 0.002231 -0.012040
3 H 2.039410 0.064738 -0.705261 0.010129 -0.003808 0.012610
4 H -1.053370 -0.208370 1.870937 0.001677 0.001312 -0.011010
5 H -1.654092 0.730347 -1.452589 -0.123722 0.031071 0.054275
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.1s
Starting SCF solution at 23.2s
Final RHF results
------------------
Total SCF energy = -39.281249902403
One-electron energy = -69.308435199285
Two-electron energy = 21.552792211183
Nuclear repulsion energy = 8.474393085699
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.457798 -0.049923 -2.857986 0.123291 -0.027975 -0.039173
2 H 0.012551 -0.339446 2.694300 0.002102 0.001331 -0.006375
3 H 2.146298 0.096483 -0.842790 -0.009239 0.000073 -0.001676
4 H -1.055852 -0.198886 1.886863 -0.000818 0.000327 -0.003894
5 H -2.037987 0.752978 -1.557283 -0.115336 0.026245 0.051118
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.2s
Starting SCF solution at 23.2s
Final RHF results
------------------
Total SCF energy = -39.195922722058
One-electron energy = -68.297233189303
Two-electron energy = 21.079836996374
Nuclear repulsion energy = 8.021473470871
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.978340 0.037311 -3.005404 0.094739 -0.013884 -0.020234
2 H -0.227031 -0.586609 2.829029 -0.001571 0.001532 -0.007299
3 H 2.179333 0.089345 -0.896701 -0.013993 0.001048 -0.012519
4 H -1.030050 0.108114 2.007628 0.001997 -0.000034 0.001350
5 H -2.269296 0.673180 -1.450521 -0.081173 0.011338 0.038702
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.2s
Starting SCF solution at 23.2s
Final RHF results
------------------
Total SCF energy = -39.198137261228
One-electron energy = -68.719056792841
Two-electron energy = 21.342499866154
Nuclear repulsion energy = 8.178419665459
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.900539 0.202367 -2.918184 0.103975 -0.007316 -0.026619
2 H -0.235341 -0.611456 2.596492 0.039313 -0.070415 0.032584
3 H 2.148624 -0.067958 -0.836834 -0.017672 0.003516 -0.011966
4 H -0.936690 0.582308 1.833886 -0.039485 0.073626 -0.046615
5 H -2.112859 0.408681 -1.247916 -0.086131 0.000589 0.052616
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.3s
Starting SCF solution at 23.3s
Final RHF results
------------------
Total SCF energy = -39.323209146770
One-electron energy = -70.406178014282
Two-electron energy = 22.119127090760
Nuclear repulsion energy = 8.963841776753
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.247680 0.475944 -2.507024 0.134677 0.010144 -0.045434
2 H -0.276773 -0.596872 2.386068 0.026362 -0.046755 0.004307
3 H 2.040747 -0.152465 -0.627138 -0.009189 0.001516 0.003810
4 H -0.936011 0.582676 1.833923 -0.024027 0.049247 -0.034273
5 H -1.892319 0.206478 -1.248102 -0.127823 -0.014151 0.071590
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.3s
Starting SCF solution at 23.3s
Final RHF results
------------------
Total SCF energy = -39.444656466158
One-electron energy = -72.960646543508
Two-electron energy = 23.293181335560
Nuclear repulsion energy = 10.222808741790
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.615609 0.679665 -1.993905 0.057978 0.011291 -0.006142
2 H -0.290165 -0.548711 2.169052 0.007675 -0.007541 -0.021451
3 H 1.965876 -0.177690 -0.536898 0.019068 0.004465 0.018877
4 H -0.935622 0.582704 1.833834 0.002219 0.005764 -0.027688
5 H -1.569173 -0.015567 -1.305038 -0.086941 -0.013980 0.036403
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.4s
Starting SCF solution at 23.4s
Final RHF results
------------------
Total SCF energy = -39.451268518981
One-electron energy = -75.375054263742
Two-electron energy = 24.467992259971
Nuclear repulsion energy = 11.455793484791
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.278312 1.032859 -1.121343 0.007280 -0.018070 -0.025832
2 H -0.281661 -0.660100 1.814125 0.016823 -0.032181 -0.018538
3 H 1.918903 -0.185763 -0.524811 0.015829 0.014086 0.033541
4 H -0.881975 0.654174 1.788790 -0.012098 0.017118 -0.026493
5 H -1.537335 -0.040392 -1.292730 -0.027834 0.019047 0.037322
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.4s
Starting SCF solution at 23.4s
Final RHF results
------------------
Total SCF energy = -39.492004423691
One-electron energy = -77.963802367117
Two-electron energy = 25.727823997610
Nuclear repulsion energy = 12.743973945816
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.101400 0.810003 -0.565897 0.043216 0.061669 -0.138321
2 H -0.181945 -0.814227 1.498924 0.002014 -0.001600 0.044944
3 H 1.928038 -0.183535 -0.518808 0.003218 -0.017058 0.026026
4 H -0.750605 1.081204 1.531876 -0.034495 -0.054578 0.026005
5 H -1.602634 -0.043256 -1.300092 -0.013953 0.011567 0.041346
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.4s
Starting SCF solution at 23.4s
Final RHF results
------------------
Total SCF energy = -39.673886438335
One-electron energy = -79.810647202028
Two-electron energy = 26.433237438139
Nuclear repulsion energy = 13.703523325554
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.008943 0.439954 -0.156303 0.021929 0.084217 -0.077153
2 H -0.241454 -0.844766 1.425341 0.009773 0.036622 0.006694
3 H 1.936251 -0.177093 -0.516579 0.003189 -0.039409 0.029749
4 H -0.529698 1.832373 1.143480 -0.019820 -0.075449 0.014670
5 H -1.603053 -0.043091 -1.299818 -0.015071 -0.005981 0.026040
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.5s
Starting SCF solution at 23.5s
Final RHF results
------------------
Total SCF energy = -39.726863577013
One-electron energy = -79.487616421409
Two-electron energy = 26.240826806335
Nuclear repulsion energy = 13.519926038061
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.155082 0.243284 0.124602 -0.000000 0.000000 -0.000000
2 H -0.348477 -1.177569 1.585313 -0.000013 -0.000108 0.000113
3 H 1.695162 0.088520 -0.737099 0.000140 -0.000012 -0.000067
4 H -0.369859 2.104045 0.950026 -0.000016 0.000142 0.000062
5 H -1.597160 -0.041869 -1.299824 -0.000111 -0.000022 -0.000107
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.5s
Starting SCF solution at 23.5s
Final RHF results
------------------
Total SCF energy = -39.726863595671
One-electron energy = -79.487975097709
Two-electron energy = 26.240978144726
Nuclear repulsion energy = 13.520133357312
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.6s
Starting SCF solution at 23.6s
Final RHF results
------------------
Total SCF energy = -39.599787639971
One-electron energy = -78.025005701500
Two-electron energy = 25.637268309619
Nuclear repulsion energy = 12.787949751910
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.6s
Starting SCF solution at 23.6s
Final RHF results
------------------
Total SCF energy = -39.415291090093
One-electron energy = -76.472650970440
Two-electron energy = 24.993354719757
Nuclear repulsion energy = 12.064005160589
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.6s
Starting SCF solution at 23.6s
Final RHF results
------------------
Total SCF energy = -39.441114995013
One-electron energy = -74.639227694810
Two-electron energy = 24.135296079927
Nuclear repulsion energy = 11.062816619870
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.6s
Starting SCF solution at 23.6s
Final RHF results
------------------
Total SCF energy = -39.473653932611
One-electron energy = -73.359503883695
Two-electron energy = 23.407373588896
Nuclear repulsion energy = 10.478476362188
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.7s
Starting SCF solution at 23.7s
Final RHF results
------------------
Total SCF energy = -39.477542944034
One-electron energy = -72.867036442059
Two-electron energy = 23.142622257259
Nuclear repulsion energy = 10.246871240767
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.7s
Starting SCF solution at 23.7s
Final RHF results
------------------
Total SCF energy = -39.476997522158
One-electron energy = -72.889641110371
Two-electron energy = 23.154930482968
Nuclear repulsion energy = 10.257713105246
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.7s
Starting SCF solution at 23.7s
Final RHF results
------------------
Total SCF energy = -39.472106070616
One-electron energy = -73.507867965425
Two-electron energy = 23.483268855845
Nuclear repulsion energy = 10.552493038964
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.8s
Starting SCF solution at 23.8s
Final RHF results
------------------
Total SCF energy = -39.436016616244
One-electron energy = -74.985042443091
Two-electron energy = 24.310772905900
Nuclear repulsion energy = 11.238252920948
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.8s
Starting SCF solution at 23.8s
Final RHF results
------------------
Total SCF energy = -39.461141688134
One-electron energy = -77.116538011430
Two-electron energy = 25.303626727419
Nuclear repulsion energy = 12.351769595878
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.8s
Starting SCF solution at 23.8s
Final RHF results
------------------
Total SCF energy = -39.490994771385
One-electron energy = -78.054210961558
Two-electron energy = 25.742092792195
Nuclear repulsion energy = 12.821123397978
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.8s
Starting SCF solution at 23.8s
Final RHF results
------------------
Total SCF energy = -39.455389076150
One-electron energy = -75.299998639276
Two-electron energy = 24.394261651926
Nuclear repulsion energy = 11.450347911199
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.9s
Starting SCF solution at 23.9s
Final RHF results
------------------
Total SCF energy = -39.449975995086
One-electron energy = -74.058650662257
Two-electron energy = 23.780641941217
Nuclear repulsion energy = 10.828032725954
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.9s
Starting SCF solution at 23.9s
Final RHF results
------------------
Total SCF energy = -39.459966692436
One-electron energy = -73.306367983056
Two-electron energy = 23.415747444544
Nuclear repulsion energy = 10.430653846076
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.9s
Starting SCF solution at 23.9s
Final RHF results
------------------
Total SCF energy = -39.421727484024
One-electron energy = -71.364185070333
Two-electron energy = 22.520435253022
Nuclear repulsion energy = 9.422022333287
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.0s
Starting SCF solution at 24.0s
Final RHF results
------------------
Total SCF energy = -39.288156474492
One-electron energy = -69.370861043459
Two-electron energy = 21.581520138211
Nuclear repulsion energy = 8.501184430756
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.0s
Starting SCF solution at 24.0s
Final RHF results
------------------
Total SCF energy = -39.199600577048
One-electron energy = -68.328759889448
Two-electron energy = 21.094388839369
Nuclear repulsion energy = 8.034770473030
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.0s
Starting SCF solution at 24.0s
Final RHF results
------------------
Total SCF energy = -39.205801857515
One-electron energy = -68.782125769266
Two-electron energy = 21.364939601506
Nuclear repulsion energy = 8.211384310245
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.0s
Starting SCF solution at 24.0s
Final RHF results
------------------
Total SCF energy = -39.332959112113
One-electron energy = -70.502238106416
Two-electron energy = 22.158158838852
Nuclear repulsion energy = 9.011120155451
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.1s
Starting SCF solution at 24.1s
Final RHF results
------------------
Total SCF energy = -39.447498353986
One-electron energy = -73.021428244936
Two-electron energy = 23.318476165549
Nuclear repulsion energy = 10.255453725401
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.1s
Starting SCF solution at 24.1s
Final RHF results
------------------
Total SCF energy = -39.452816460358
One-electron energy = -75.384957363769
Two-electron energy = 24.468301982753
Nuclear repulsion energy = 11.463838920658
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.1s
Starting SCF solution at 24.1s
Final RHF results
------------------
Total SCF energy = -39.499011554191
One-electron energy = -78.100136700372
Two-electron energy = 25.786005968073
Nuclear repulsion energy = 12.815119178108
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.2s
Starting SCF solution at 24.2s
Final RHF results
------------------
Total SCF energy = -39.678638951377
One-electron energy = -79.824070321193
Two-electron energy = 26.434733574602
Nuclear repulsion energy = 13.710697795214
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.2s
Starting SCF solution at 24.2s
Final RHF results
------------------
Total SCF energy = -39.726863595640
One-electron energy = -79.487974639267
Two-electron energy = 26.240978692255
Nuclear repulsion energy = 13.520132351373
Time for solution = 0.0s
@ 14 0.104705 -39.7268636 -39.4490427 -39.7268636 -39.1959227
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.2s
Starting SCF solution at 24.2s
Final RHF results
------------------
Total SCF energy = -39.726863595671
One-electron energy = -79.487975099286
Two-electron energy = 26.240978146302
Nuclear repulsion energy = 13.520133357312
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 -0.000001 -0.000000 -0.000000 0.000001 0.000000
2 H 0.000001 0.000001 2.046890 -0.000001 -0.000000 0.000142
3 H 1.929826 -0.000002 -0.682299 0.000134 0.000001 -0.000046
4 H -0.964918 -1.671278 -0.682296 -0.000065 -0.000116 -0.000048
5 H -0.964912 1.671280 -0.682295 -0.000067 0.000115 -0.000048
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.3s
Starting SCF solution at 24.3s
Final RHF results
------------------
Total SCF energy = -39.603913760132
One-electron energy = -78.099872316040
Two-electron energy = 25.672525258010
Nuclear repulsion energy = 12.823433297898
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008111 -0.016768 -0.490866 -0.002462 -0.001901 -0.225320
2 H -0.160318 -0.413616 2.295450 -0.019740 -0.045752 0.127792
3 H 2.007702 0.008310 -0.693116 -0.003846 0.006902 0.021837
4 H -1.023579 -1.692900 -0.341666 0.021557 0.041491 0.059799
5 H -1.004928 1.737248 -0.711045 0.004491 -0.000740 0.015892
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.3s
Starting SCF solution at 24.3s
Final RHF results
------------------
Total SCF energy = -39.425910703525
One-electron energy = -76.577267820012
Two-electron energy = 25.040627780154
Nuclear repulsion energy = 12.110729336333
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.024278 -0.025488 -1.125712 0.008449 0.013465 -0.120073
2 H -0.317605 -0.764850 2.519913 -0.005626 -0.020231 0.090525
3 H 1.969140 0.045253 -0.701364 -0.016088 -0.003040 0.013702
4 H -0.951229 -1.528985 -0.004628 0.010739 0.028054 0.003938
5 H -0.979713 1.727432 -0.718922 0.002527 -0.018249 0.011908
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.3s
Starting SCF solution at 24.3s
Final RHF results
------------------
Total SCF energy = -39.449003326426
One-electron energy = -74.834587391450
Two-electron energy = 24.219512337382
Nuclear repulsion energy = 11.166071727641
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.046376 0.060546 -1.558308 0.010303 0.018413 -0.013367
2 H -0.317886 -0.765031 2.519839 0.031094 0.033455 0.097833
3 H 1.945589 0.061964 -0.698662 -0.014155 -0.020034 0.010445
4 H -0.802315 -1.281823 0.962666 -0.016745 -0.009023 -0.105113
5 H -0.927155 1.695247 -0.706051 -0.010496 -0.022810 0.010202
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.4s
Starting SCF solution at 24.4s
Final RHF results
------------------
Total SCF energy = -39.473303619430
One-electron energy = -73.463994852629
Two-electron energy = 23.458988035599
Nuclear repulsion energy = 10.531703197599
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.401110 0.601044 -2.013110 0.001175 0.003325 0.020236
2 H -0.393880 -0.956808 2.641165 0.006563 0.007062 0.003703
3 H 1.943132 0.062623 -0.699946 -0.009935 -0.006619 0.000162
4 H -0.796173 -1.093083 1.350995 0.002770 0.008535 -0.024903
5 H -0.888903 1.649668 -0.735844 -0.000574 -0.012302 0.000802
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.4s
Starting SCF solution at 24.4s
Final RHF results
------------------
Total SCF energy = -39.477276548814
One-electron energy = -72.914489141856
Two-electron energy = 23.166458495515
Nuclear repulsion energy = 10.270754097527
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.655185 0.914317 -2.138493 -0.008406 -0.001429 0.013109
2 H -0.423654 -1.190630 2.808906 -0.000106 0.006611 -0.014705
3 H 1.942937 0.062764 -0.700228 -0.006504 -0.001093 0.003447
4 H -0.794244 -0.818370 1.594462 0.005681 0.003418 -0.003595
5 H -1.022841 1.255468 -0.932654 0.009335 -0.007507 0.001745
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.5s
Starting SCF solution at 24.5s
Final RHF results
------------------
Total SCF energy = -39.477094555512
One-electron energy = -72.888202345082
Two-electron energy = 23.152081615979
Nuclear repulsion energy = 10.259026173591
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.678841 0.996565 -2.115554 -0.011040 -0.003969 0.008300
2 H -0.431069 -1.200893 2.818156 0.000182 0.007467 -0.013922
3 H 1.943376 0.062106 -0.702151 -0.007472 -0.001424 0.005626
4 H -0.693317 -0.349679 1.838756 0.004446 -0.000866 -0.006130
5 H -1.158253 0.472752 -1.265333 0.013883 -0.001208 0.006126
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.5s
Starting SCF solution at 24.5s
Final RHF results
------------------
Total SCF energy = -39.473126006163
One-electron energy = -73.454570132161
Two-electron energy = 23.446076663910
Nuclear repulsion energy = 10.535367462088
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.481856 1.211917 -1.688614 -0.006919 -0.013990 0.007931
2 H -0.369145 -1.233335 2.574474 0.001245 0.004638 -0.011785
3 H 1.943302 0.061905 -0.702022 -0.006461 0.002738 0.007896
4 H -0.582328 -0.095096 1.918364 0.004934 0.000520 -0.015359
5 H -1.200831 0.005709 -1.391260 0.007201 0.006094 0.011317
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.6s
Starting SCF solution at 24.6s
Final RHF results
------------------
Total SCF energy = -39.455318876777
One-electron energy = -74.845659192076
Two-electron energy = 24.206921927347
Nuclear repulsion energy = 11.183418387952
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.252548 1.235350 -0.972643 0.005094 -0.016115 -0.020676
2 H -0.312231 -1.264186 2.318260 0.011844 -0.088595 0.025030
3 H 1.943694 0.061802 -0.701821 -0.009755 0.012233 0.022487
4 H -0.514828 0.266165 1.822796 -0.005168 0.079195 -0.054964
5 H -1.286818 -0.082136 -1.415079 -0.002015 0.013281 0.028123
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.6s
Starting SCF solution at 24.6s
Final RHF results
------------------
Total SCF energy = -39.453730017712
One-electron energy = -76.807556934504
Two-electron energy = 25.167088870420
Nuclear repulsion energy = 12.186738046373
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.143674 0.948645 -0.522357 0.020366 0.045994 -0.083505
2 H -0.220021 -1.317183 1.966146 -0.000168 -0.063442 0.049155
3 H 1.976161 0.060838 -0.683882 -0.013197 0.002662 0.016668
4 H -0.485343 0.751615 1.658458 -0.010384 0.005541 -0.011654
5 H -1.354736 -0.095044 -1.417391 0.003384 0.009245 0.029336
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.6s
Starting SCF solution at 24.6s
Final RHF results
------------------
Total SCF energy = -39.481647545230
One-electron energy = -77.775665764888
Two-electron energy = 25.617331977809
Nuclear repulsion energy = 12.676686241849
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.149930 0.949746 -0.548772 0.022551 0.034620 -0.084387
2 H 0.006066 -0.920636 1.439528 0.004273 -0.002510 0.021770
3 H 1.990600 0.056589 -0.676388 -0.009709 -0.003979 0.019509
4 H -0.555777 0.716271 1.708779 -0.015867 -0.036706 0.010504
5 H -1.396881 -0.086179 -1.367743 -0.001248 0.008574 0.032604
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.7s
Starting SCF solution at 24.7s
Final RHF results
------------------
Total SCF energy = -39.457337279266
One-electron energy = -75.243334222551
Two-electron energy = 24.361712169299
Nuclear repulsion energy = 11.424284773986
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.287679 1.218949 -1.174861 0.004242 -0.017978 -0.017657
2 H 0.069009 -0.785704 1.685679 0.004571 0.000390 -0.022307
3 H 1.974772 0.053874 -0.682111 0.001989 0.010833 0.031434
4 H -0.742728 0.292552 1.861740 0.003779 -0.005343 -0.025351
5 H -1.356909 -0.069392 -1.365247 -0.014581 0.012097 0.033881
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.7s
Starting SCF solution at 24.7s
Final RHF results
------------------
Total SCF energy = -39.452584063139
One-electron energy = -73.955041596672
Two-electron energy = 23.729859926572
Nuclear repulsion energy = 10.772597606961
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.497495 0.885460 -1.971005 -0.004947 -0.020232 0.020957
2 H 0.214897 -0.623536 1.903998 0.004728 0.002679 -0.028282
3 H 1.974430 0.054186 -0.681940 0.008256 0.007674 0.019383
4 H -0.895971 0.093446 1.771555 0.006985 0.002604 -0.029899
5 H -1.333058 0.009230 -1.339671 -0.015022 0.007274 0.017841
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.0s
Starting SCF solution at 25.0s
Final RHF results
------------------
Total SCF energy = -39.461364266696
One-electron energy = -73.355198620428
Two-electron energy = 23.434608342871
Nuclear repulsion energy = 10.459226010861
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.592643 0.421071 -2.276898 -0.002974 -0.003294 0.021031
2 H 0.242282 -0.456549 2.181750 0.002483 0.004389 -0.022382
3 H 1.974427 0.054346 -0.681968 0.013239 -0.003843 0.013462
4 H -0.977062 -0.155008 1.752345 0.007019 0.003650 -0.022075
5 H -1.338686 0.408965 -1.335134 -0.019767 -0.000903 0.009964
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.0s
Starting SCF solution at 25.0s
Final RHF results
------------------
Total SCF energy = -39.433882419833
One-electron energy = -71.510752782544
Two-electron energy = 22.584876036503
Nuclear repulsion energy = 9.491994326209
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.763109 0.199843 -2.492258 0.096542 -0.024558 -0.040851
2 H 0.143041 -0.377113 2.515190 0.001915 0.002826 -0.011588
3 H 2.021392 0.084539 -0.734155 0.013614 -0.005400 0.012267
4 H -1.037672 -0.366052 1.886629 0.002632 0.002133 -0.010423
5 H -1.605333 0.787739 -1.415663 -0.114703 0.024998 0.050595
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.1s
Starting SCF solution at 25.1s
Final RHF results
------------------
Total SCF energy = -39.304371771457
One-electron energy = -69.511346319910
Two-electron energy = 21.644289987226
Nuclear repulsion energy = 8.562684561227
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.323270 0.145502 -2.839324 0.127008 -0.025429 -0.045915
2 H 0.027011 -0.579813 2.684406 -0.000710 0.002211 -0.008156
3 H 2.125823 0.122989 -0.857684 -0.006698 -0.000186 -0.000045
4 H -1.039716 -0.355437 1.905074 0.001987 0.000256 -0.002241
5 H -1.998559 0.804992 -1.493750 -0.121586 0.023148 0.056356
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.1s
Starting SCF solution at 25.1s
Final RHF results
------------------
Total SCF energy = -39.211134585197
One-electron energy = -68.425252508762
Two-electron energy = 21.139153354387
Nuclear repulsion energy = 8.074964569178
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.828289 0.234601 -2.992383 0.101557 -0.012339 -0.027705
2 H -0.201836 -0.842067 2.800690 0.000867 -0.000159 -0.004870
3 H 2.149836 0.122617 -0.897450 -0.014266 0.001772 -0.009971
4 H -1.025165 -0.092887 2.038491 -0.000500 0.002122 -0.001267
5 H -2.257277 0.703938 -1.380187 -0.087658 0.008605 0.043813
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.2s
Starting SCF solution at 25.2s
Final RHF results
------------------
Total SCF energy = -39.234643887788
One-electron energy = -69.087689364143
Two-electron energy = 21.484209251269
Nuclear repulsion energy = 8.368836225086
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.697862 0.470234 -2.856024 0.115759 -0.001713 -0.034103
2 H -0.236365 -0.850630 2.506598 0.018566 -0.032627 0.005221
3 H 2.120421 -0.008776 -0.842983 -0.018402 0.004145 -0.010547
4 H -0.907774 0.273315 1.930543 -0.019020 0.036781 -0.020769
5 H -2.078866 0.409764 -1.212398 -0.096902 -0.006586 0.060199
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.4s
Starting SCF solution at 25.4s
Final RHF results
------------------
Total SCF energy = -39.363732290943
One-electron energy = -70.847478220181
Two-electron energy = 22.301568956162
Nuclear repulsion energy = 9.182176973076
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.081238 0.616163 -2.404346 0.131618 0.019963 -0.046480
2 H -0.237365 -0.839632 2.355104 0.008710 -0.011705 -0.011528
3 H 2.048237 -0.109734 -0.635326 -0.003348 -0.000186 0.006848
4 H -0.907677 0.273209 1.930477 -0.005825 0.016101 -0.018147
5 H -1.801980 0.149693 -1.243905 -0.131155 -0.024174 0.069308
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.5s
Starting SCF solution at 25.5s
Final RHF results
------------------
Total SCF energy = -39.454300725872
One-electron energy = -73.400089574056
Two-electron energy = 23.487432333083
Nuclear repulsion energy = 10.458356515101
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.525551 0.755971 -1.842712 0.026674 -0.002963 0.007553
2 H -0.210754 -0.843934 2.146081 0.004704 -0.000272 -0.022308
3 H 1.981521 -0.153010 -0.547279 0.018806 0.007306 0.017588
4 H -0.907518 0.273246 1.930347 0.005446 0.001988 -0.026010
5 H -1.479646 -0.095848 -1.288325 -0.055630 -0.006058 0.023177
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.5s
Starting SCF solution at 25.5s
Final RHF results
------------------
Total SCF energy = -39.456385634235
One-electron energy = -75.573792316179
Two-electron energy = 24.553617575906
Nuclear repulsion energy = 11.563789106037
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.259954 1.037692 -0.949494 0.007270 -0.016812 -0.026606
2 H -0.200987 -0.887194 1.781583 0.013336 -0.020286 -0.018689
3 H 1.957963 -0.159270 -0.543272 0.011784 0.012003 0.031281
4 H -0.828452 0.395960 1.875122 -0.009295 0.009646 -0.022563
5 H -1.477046 -0.097109 -1.287336 -0.023094 0.015449 0.036578
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.6s
Starting SCF solution at 25.6s
Final RHF results
------------------
Total SCF energy = -39.500780812556
One-electron energy = -78.158131352579
Two-electron energy = 25.809100822943
Nuclear repulsion energy = 12.848249717080
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.101023 0.737116 -0.431927 0.036793 0.077611 -0.123229
2 H -0.109181 -1.014591 1.464043 -0.000163 0.006585 0.047463
3 H 1.968285 -0.156636 -0.536204 0.002358 -0.021339 0.021024
4 H -0.717788 0.821505 1.656891 -0.026657 -0.067653 0.018499
5 H -1.547303 -0.100646 -1.293802 -0.012332 0.004796 0.036243
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.6s
Starting SCF solution at 25.6s
Final RHF results
------------------
Total SCF energy = -39.676082829209
One-electron energy = -79.837701738889
Two-electron energy = 26.442034153246
Nuclear repulsion energy = 13.719584756433
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.037707 0.348005 -0.097162 0.017218 0.085030 -0.064899
2 H -0.158429 -1.025585 1.402903 0.007886 0.041957 0.008594
3 H 1.982348 -0.148570 -0.533934 0.004897 -0.039617 0.024158
4 H -0.534085 1.632194 1.292888 -0.015875 -0.079477 0.010058
5 H -1.547558 -0.100534 -1.293649 -0.014126 -0.007893 0.022089
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.9s
Starting SCF solution at 25.9s
Final RHF results
------------------
Total SCF energy = -39.726863595616
One-electron energy = -79.487974889846
Two-electron energy = 26.240978942857
Nuclear repulsion energy = 13.520132351373
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.111405 0.133503 0.150070 -0.000000 0.000000 -0.000000
2 H -0.277798 -1.373257 1.525482 -0.000011 -0.000104 0.000096
3 H 1.743810 0.068313 -0.712301 0.000127 -0.000005 -0.000061
4 H -0.368122 1.938363 1.080841 -0.000017 0.000125 0.000063
5 H -1.543515 -0.099416 -1.293734 -0.000100 -0.000016 -0.000099
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.9s
Starting SCF solution at 25.9s
Final RHF results
------------------
Total SCF energy = -39.726863610920
One-electron energy = -79.488300662305
Two-electron energy = 26.241116699039
Nuclear repulsion energy = 13.520320352346
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.0s
Starting SCF solution at 26.0s
Final RHF results
------------------
Total SCF energy = -39.619028839219
One-electron energy = -78.176285975869
Two-electron energy = 25.704265652316
Nuclear repulsion energy = 12.852991484334
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.0s
Starting SCF solution at 26.0s
Final RHF results
------------------
Total SCF energy = -39.430962761451
One-electron energy = -76.648599943697
Two-electron energy = 25.071134838022
Nuclear repulsion energy = 12.146502344224
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.0s
Starting SCF solution at 26.0s
Final RHF results
------------------
Total SCF energy = -39.453872091306
One-electron energy = -74.839042474475
Two-electron energy = 24.213314559429
Nuclear repulsion energy = 11.171855823740
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.0s
Starting SCF solution at 26.0s
Final RHF results
------------------
Total SCF energy = -39.473592584658
One-electron energy = -73.439749508888
Two-electron energy = 23.446817652619
Nuclear repulsion energy = 10.519339271611
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.3s
Starting SCF solution at 26.3s
Final RHF results
------------------
Total SCF energy = -39.477422707120
One-electron energy = -72.892923824721
Two-electron energy = 23.157318582790
Nuclear repulsion energy = 10.258182534812
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.4s
Starting SCF solution at 26.4s
Final RHF results
------------------
Total SCF energy = -39.477254710331
One-electron energy = -72.868475338043
Two-electron energy = 23.143784594237
Nuclear repulsion energy = 10.247436033475
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.4s
Starting SCF solution at 26.4s
Final RHF results
------------------
Total SCF energy = -39.473331725974
One-electron energy = -73.429711748354
Two-electron energy = 23.434917093753
Nuclear repulsion energy = 10.521462928627
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.4s
Starting SCF solution at 26.4s
Final RHF results
------------------
Total SCF energy = -39.459220451421
One-electron energy = -74.834379174345
Two-electron energy = 24.194128043186
Nuclear repulsion energy = 11.181030679738
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.4s
Starting SCF solution at 26.4s
Final RHF results
------------------
Total SCF energy = -39.457197704434
One-electron energy = -76.865541452294
Two-electron energy = 25.192474177396
Nuclear repulsion energy = 12.215869570463
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.5s
Starting SCF solution at 26.5s
Final RHF results
------------------
Total SCF energy = -39.484193629875
One-electron energy = -77.829624098234
Two-electron energy = 25.642006735276
Nuclear repulsion energy = 12.703423733083
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.5s
Starting SCF solution at 26.5s
Final RHF results
------------------
Total SCF energy = -39.458221289726
One-electron energy = -75.225434521816
Two-electron energy = 24.352791149072
Nuclear repulsion energy = 11.414422083018
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.8s
Starting SCF solution at 26.8s
Final RHF results
------------------
Total SCF energy = -39.453326135590
One-electron energy = -73.932360279340
Two-electron energy = 23.718179721948
Nuclear repulsion energy = 10.760854421802
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.8s
Starting SCF solution at 26.8s
Final RHF results
------------------
Total SCF energy = -39.461839256594
One-electron energy = -73.348748792344
Two-electron energy = 23.430570364137
Nuclear repulsion energy = 10.456339171614
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.9s
Starting SCF solution at 26.9s
Final RHF results
------------------
Total SCF energy = -39.439476357081
One-electron energy = -71.602289529841
Two-electron energy = 22.626386563575
Nuclear repulsion energy = 9.536426609185
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.9s
Starting SCF solution at 26.9s
Final RHF results
------------------
Total SCF energy = -39.311916160991
One-electron energy = -69.579793227274
Two-electron energy = 21.676175969995
Nuclear repulsion energy = 8.591701096287
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.9s
Starting SCF solution at 26.9s
Final RHF results
------------------
Total SCF energy = -39.215427521368
One-electron energy = -68.463866644408
Two-electron energy = 21.156617673442
Nuclear repulsion energy = 8.091821449598
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.0s
Starting SCF solution at 27.0s
Final RHF results
------------------
Total SCF energy = -39.240978193725
One-electron energy = -69.145703138129
Two-electron energy = 21.507272121561
Nuclear repulsion energy = 8.397452822843
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.3s
Starting SCF solution at 27.3s
Final RHF results
------------------
Total SCF energy = -39.372397455307
One-electron energy = -70.941532937431
Two-electron energy = 22.342909694192
Nuclear repulsion energy = 9.226225787932
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.3s
Starting SCF solution at 27.3s
Final RHF results
------------------
Total SCF energy = -39.455537916762
One-electron energy = -73.424881908035
Two-electron energy = 23.496695592473
Nuclear repulsion energy = 10.472648398801
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.3s
Starting SCF solution at 27.3s
Final RHF results
------------------
Total SCF energy = -39.457568072572
One-electron energy = -75.573922062270
Two-electron energy = 24.550723867648
Nuclear repulsion energy = 11.565630122050
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.4s
Starting SCF solution at 27.4s
Final RHF results
------------------
Total SCF energy = -39.507455661923
One-electron energy = -78.283926454022
Two-electron energy = 25.862926091738
Nuclear repulsion energy = 12.913544700361
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.4s
Starting SCF solution at 27.4s
Final RHF results
------------------
Total SCF energy = -39.680558108645
One-electron energy = -79.842996322299
Two-electron energy = 26.440316496581
Nuclear repulsion energy = 13.722121717073
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.4s
Starting SCF solution at 27.4s
Final RHF results
------------------
Total SCF energy = -39.726863610885
One-electron energy = -79.488299159980
Two-electron energy = 26.241116444668
Nuclear repulsion energy = 13.520319104426
Time for solution = 0.0s
@ 15 0.089940 -39.7268636 -39.4525841 -39.7268636 -39.2111346
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.4s
Starting SCF solution at 27.4s
Final RHF results
------------------
Total SCF energy = -39.726863610921
One-electron energy = -79.488300661248
Two-electron energy = 26.241116697981
Nuclear repulsion energy = 13.520320352346
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000001 -0.000001 -0.000000 -0.000000 0.000000 0.000000
2 H 0.000001 0.000001 2.046862 -0.000001 -0.000000 0.000128
3 H 1.929800 -0.000002 -0.682290 0.000121 0.000001 -0.000041
4 H -0.964905 -1.671255 -0.682286 -0.000059 -0.000105 -0.000044
5 H -0.964899 1.671257 -0.682286 -0.000061 0.000104 -0.000044
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.7s
Starting SCF solution at 27.7s
Final RHF results
------------------
Total SCF energy = -39.620791067170
One-electron energy = -78.254472506158
Two-electron energy = 25.741785334915
Nuclear repulsion energy = 12.891896104074
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.011294 -0.015616 -0.404692 -0.004132 -0.004391 -0.216796
2 H -0.157002 -0.400419 2.276993 -0.022214 -0.050329 0.121899
3 H 2.002429 0.006525 -0.692984 0.000887 0.008437 0.018629
4 H -1.028959 -1.690751 -0.256964 0.022135 0.042237 0.064059
5 H -1.005393 1.737313 -0.711191 0.003325 0.004047 0.012209
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.8s
Starting SCF solution at 27.8s
Final RHF results
------------------
Total SCF energy = -39.440997721524
One-electron energy = -76.756613473537
Two-electron energy = 25.121366681446
Nuclear repulsion energy = 12.194249070568
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.040738 -0.041830 -1.042051 0.005789 0.009485 -0.119556
2 H -0.314165 -0.739177 2.472224 -0.006981 -0.022945 0.089921
3 H 1.968203 0.041787 -0.701321 -0.013377 -0.001302 0.012772
4 H -0.957644 -1.536966 0.089215 0.011929 0.029280 0.006412
5 H -0.990449 1.732015 -0.715628 0.002640 -0.014518 0.010450
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.8s
Starting SCF solution at 27.8s
Final RHF results
------------------
Total SCF energy = -39.458794576394
One-electron energy = -75.035853603809
Two-electron energy = 24.301333352570
Nuclear repulsion energy = 11.275725674845
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.010817 0.017320 -1.486208 0.009151 0.016301 -0.012846
2 H -0.317877 -0.743093 2.475499 0.026414 0.029000 0.081166
3 H 1.946931 0.065841 -0.713299 -0.012219 -0.018780 0.010149
4 H -0.797611 -1.276961 1.001624 -0.012903 -0.006080 -0.088242
5 H -0.935083 1.708844 -0.716480 -0.010443 -0.020440 0.009773
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.9s
Starting SCF solution at 27.9s
Final RHF results
------------------
Total SCF energy = -39.473186306164
One-electron energy = -73.561809234550
Two-electron energy = 23.507368840872
Nuclear repulsion energy = 10.581254087513
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.354209 0.548409 -1.991236 0.002521 0.005397 0.021516
2 H -0.397253 -0.945725 2.608656 0.005452 0.006836 0.000443
3 H 1.942626 0.067621 -0.715103 -0.010141 -0.008218 -0.000630
4 H -0.804407 -1.115109 1.330356 0.004121 0.009198 -0.021280
5 H -0.897226 1.669363 -0.740704 -0.001953 -0.013212 -0.000049
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.9s
Starting SCF solution at 27.9s
Final RHF results
------------------
Total SCF energy = -39.477085031613
One-electron energy = -72.949569826052
Two-electron energy = 23.185679780866
Nuclear repulsion energy = 10.286805013573
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.628004 0.896960 -2.141147 -0.008052 -0.001356 0.015063
2 H -0.432437 -1.188593 2.773842 -0.000061 0.006561 -0.014789
3 H 1.942529 0.067771 -0.715261 -0.005640 -0.001576 0.002589
4 H -0.808801 -0.863232 1.547848 0.005897 0.003972 -0.003595
5 H -1.016040 1.321665 -0.914794 0.007856 -0.007601 0.000732
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.2s
Starting SCF solution at 28.2s
Final RHF results
------------------
Total SCF energy = -39.477169981429
One-electron energy = -72.887493839608
Two-electron energy = 23.149603659020
Nuclear repulsion energy = 10.260720199159
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.680878 0.996566 -2.135937 -0.013661 -0.004401 0.010176
2 H -0.448102 -1.223713 2.803155 -0.000201 0.008403 -0.015200
3 H 1.942381 0.067647 -0.715564 -0.006521 -0.001383 0.005333
4 H -0.725957 -0.423042 1.789597 0.004827 -0.001257 -0.004489
5 H -1.157217 0.571920 -1.246859 0.015556 -0.001362 0.004180
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.3s
Starting SCF solution at 28.3s
Final RHF results
------------------
Total SCF energy = -39.473913887410
One-electron energy = -73.358766897802
Two-electron energy = 23.394148826974
Nuclear repulsion energy = 10.490704183417
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.516209 1.212224 -1.755849 -0.009963 -0.016297 0.010427
2 H -0.397879 -1.264506 2.588883 0.000456 0.008717 -0.013940
3 H 1.942318 0.067483 -0.715547 -0.005990 0.003086 0.006118
4 H -0.617410 -0.156515 1.899787 0.005425 -0.002845 -0.011519
5 H -1.205494 0.092500 -1.398384 0.010072 0.007339 0.008914
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.3s
Starting SCF solution at 28.3s
Final RHF results
------------------
Total SCF energy = -39.468186458969
One-electron energy = -74.657829448843
Two-electron energy = 24.075246990745
Nuclear repulsion energy = 11.114395999129
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.276485 1.271481 -1.017124 0.002941 -0.022908 -0.012429
2 H -0.343371 -1.294732 2.289949 0.006662 -0.042615 0.006887
3 H 1.942362 0.067450 -0.715605 -0.009169 0.012535 0.019099
4 H -0.533670 0.080791 1.878260 0.000310 0.039858 -0.037681
5 H -1.281800 -0.033062 -1.438459 -0.000744 0.013129 0.024124
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.4s
Starting SCF solution at 28.4s
Final RHF results
------------------
Total SCF energy = -39.455300796858
One-electron energy = -76.501167424905
Two-electron energy = 25.021331475477
Nuclear repulsion energy = 12.024535152570
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.135684 1.002739 -0.541063 0.014999 0.021334 -0.058807
2 H -0.264959 -1.332881 1.963706 0.003993 -0.069792 0.033296
3 H 1.954646 0.067210 -0.709412 -0.010052 0.006547 0.017854
4 H -0.500238 0.544988 1.733609 -0.009237 0.031261 -0.019883
5 H -1.366430 -0.051856 -1.443123 0.000298 0.010650 0.027540
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.4s
Starting SCF solution at 28.4s
Final RHF results
------------------
Total SCF energy = -39.475820024457
One-electron energy = -77.504495624727
Two-electron energy = 25.491655275129
Nuclear repulsion energy = 12.537020325140
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.139770 0.985934 -0.546383 0.019964 0.021413 -0.070423
2 H -0.000179 -1.000982 1.410666 0.007937 -0.007028 0.011720
3 H 1.971401 0.068351 -0.707798 -0.007759 -0.000647 0.019005
4 H -0.583276 0.548265 1.765554 -0.017580 -0.023480 0.008234
5 H -1.414597 -0.026362 -1.393046 -0.002561 0.009741 0.031464
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.7s
Starting SCF solution at 28.7s
Final RHF results
------------------
Total SCF energy = -39.459286958516
One-electron energy = -75.141520067262
Two-electron energy = 24.307234574633
Nuclear repulsion energy = 11.374998534112
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.276502 1.260751 -1.152581 0.003477 -0.021015 -0.016474
2 H 0.062530 -0.891550 1.666618 0.003127 0.002987 -0.020919
3 H 1.949609 0.065053 -0.716793 0.000158 0.010740 0.029610
4 H -0.766813 0.155940 1.888565 0.004854 -0.004773 -0.024531
5 H -1.370271 -0.007575 -1.389101 -0.011616 0.012061 0.032314
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.7s
Starting SCF solution at 28.7s
Final RHF results
------------------
Total SCF energy = -39.455501397789
One-electron energy = -73.869692109511
Two-electron energy = 23.684670212486
Nuclear repulsion energy = 10.729520499236
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.473547 0.970921 -1.958042 -0.005124 -0.018658 0.017367
2 H 0.207336 -0.770264 1.875596 0.003485 0.004624 -0.026281
3 H 1.948746 0.065593 -0.716503 0.007387 0.005150 0.019152
4 H -0.913724 -0.064417 1.782609 0.007279 0.003648 -0.027607
5 H -1.341967 0.042740 -1.363532 -0.013027 0.005236 0.017368
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.7s
Starting SCF solution at 28.7s
Final RHF results
------------------
Total SCF energy = -39.463075449580
One-electron energy = -73.344326267212
Two-electron energy = 23.425258082693
Nuclear repulsion energy = 10.455992734939
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.568342 0.523804 -2.282287 -0.004686 -0.004387 0.020873
2 H 0.244057 -0.604594 2.153069 0.003117 0.005064 -0.020817
3 H 1.948743 0.065744 -0.716502 0.010903 -0.004066 0.012269
4 H -0.980134 -0.273966 1.752307 0.005719 0.004818 -0.021230
5 H -1.341826 0.451621 -1.324486 -0.015053 -0.001428 0.008905
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.8s
Starting SCF solution at 28.8s
Final RHF results
------------------
Total SCF energy = -39.447483418999
One-electron energy = -71.696567236174
Two-electron energy = 22.666255815388
Nuclear repulsion energy = 9.582828001787
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.690880 0.330944 -2.481277 0.083415 -0.019364 -0.036282
2 H 0.142517 -0.554154 2.508801 0.001377 0.003227 -0.010927
3 H 1.998998 0.105215 -0.770258 0.016002 -0.006514 0.011706
4 H -1.036154 -0.483895 1.881792 0.003108 0.002629 -0.009803
5 H -1.569580 0.838448 -1.403476 -0.103902 0.020023 0.045305
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.1s
Starting SCF solution at 29.1s
Final RHF results
------------------
Total SCF energy = -39.325681289105
One-electron energy = -69.693881771840
Two-electron energy = 21.726606067432
Nuclear repulsion energy = 8.641594415303
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.205112 0.306567 -2.816048 0.129010 -0.022353 -0.050668
2 H 0.019160 -0.781395 2.663128 -0.002431 0.003086 -0.008995
3 H 2.099271 0.144165 -0.877417 -0.004112 -0.000606 0.001033
4 H -1.039214 -0.467041 1.910838 0.003712 0.000001 -0.001327
5 H -1.965885 0.842788 -1.454410 -0.126179 0.019871 0.059957
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.1s
Starting SCF solution at 29.1s
Final RHF results
------------------
Total SCF energy = -39.230229400196
One-electron energy = -68.613988186618
Two-electron energy = 21.225101840208
Nuclear repulsion energy = 8.158656946213
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.664720 0.395775 -2.963927 0.109378 -0.010426 -0.034510
2 H -0.189561 -1.023747 2.751987 0.000366 0.000626 -0.005451
3 H 2.115360 0.146705 -0.903844 -0.014267 0.002142 -0.008372
4 H -1.019448 -0.227669 2.050378 -0.000064 0.001801 -0.001157
5 H -2.234401 0.720032 -1.329941 -0.095413 0.005857 0.049490
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.1s
Starting SCF solution at 29.1s
Final RHF results
------------------
Total SCF energy = -39.266163581998
One-electron energy = -69.408895837987
Two-electron energy = 21.617413782338
Nuclear repulsion energy = 8.525318473651
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.492317 0.661203 -2.792534 0.125157 0.004335 -0.042774
2 H -0.231122 -1.016331 2.438073 0.004205 -0.006945 -0.007800
3 H 2.086552 0.046501 -0.856572 -0.017328 0.003607 -0.007014
4 H -0.897772 0.076458 1.970563 -0.004570 0.011918 -0.008338
5 H -2.043390 0.428365 -1.205312 -0.107464 -0.012915 0.065925
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.2s
Starting SCF solution at 29.2s
Final RHF results
------------------
Total SCF energy = -39.399924984196
One-electron energy = -71.282190841104
Two-electron energy = 22.494214197262
Nuclear repulsion energy = 9.388051659645
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.886237 0.787265 -2.322047 0.120307 0.024889 -0.043759
2 H -0.211909 -1.031042 2.287573 0.002332 0.000874 -0.015047
3 H 2.012804 -0.038379 -0.684852 0.003796 -0.001871 0.009627
4 H -0.897249 0.076791 1.970445 0.001091 0.005540 -0.014285
5 H -1.743392 0.218003 -1.258013 -0.127526 -0.029432 0.063465
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.5s
Starting SCF solution at 29.5s
Final RHF results
------------------
Total SCF energy = -39.457352846634
One-electron energy = -73.737609103730
Two-electron energy = 23.638742627010
Nuclear repulsion energy = 10.641513630086
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.418921 0.960392 -1.700435 0.005997 -0.020508 0.013790
2 H -0.192758 -1.055573 2.031702 0.004381 0.001575 -0.021565
3 H 1.931427 -0.081770 -0.617472 0.015716 0.010044 0.016506
4 H -0.896318 0.077527 1.969867 0.005171 0.003880 -0.025664
5 H -1.483911 0.020956 -1.295557 -0.031265 0.005009 0.016933
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.5s
Starting SCF solution at 29.5s
Final RHF results
------------------
Total SCF energy = -39.460461654162
One-electron energy = -75.723661895770
Two-electron energy = 24.620923592954
Nuclear repulsion energy = 11.642276648654
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.205386 1.117613 -0.811281 0.007368 -0.012929 -0.026998
2 H -0.181471 -1.043684 1.677319 0.011238 -0.013545 -0.018128
3 H 1.931310 -0.081444 -0.617144 0.009873 0.008378 0.029056
4 H -0.806218 0.222991 1.908957 -0.008546 0.007159 -0.019300
5 H -1.491316 -0.005397 -1.314837 -0.019933 0.010936 0.035370
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.5s
Starting SCF solution at 29.5s
Final RHF results
------------------
Total SCF energy = -39.508021613302
One-electron energy = -78.302071060985
Two-electron energy = 25.869703830602
Nuclear repulsion energy = 12.924345617081
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.067480 0.745166 -0.348739 0.032577 0.091675 -0.110116
2 H -0.101549 -1.138974 1.358587 -0.001796 0.010911 0.051628
3 H 1.945154 -0.078629 -0.607278 0.001225 -0.024847 0.015710
4 H -0.704099 0.653742 1.732708 -0.021903 -0.077151 0.011273
5 H -1.559209 -0.007588 -1.318582 -0.010103 -0.000587 0.031505
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.6s
Starting SCF solution at 29.6s
Final RHF results
------------------
Total SCF energy = -39.677894096052
One-electron energy = -79.846994808315
Two-electron energy = 26.443771140937
Nuclear repulsion energy = 13.725329571326
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.020716 0.341172 -0.080757 0.014593 0.086014 -0.053649
2 H -0.145291 -1.141896 1.307096 0.006805 0.044934 0.012717
3 H 1.962807 -0.070936 -0.603972 0.005669 -0.039874 0.018066
4 H -0.539560 1.498092 1.420976 -0.014111 -0.081629 0.004389
5 H -1.559464 -0.007487 -1.318275 -0.012955 -0.009446 0.018477
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.8s
Starting SCF solution at 29.8s
Final RHF results
------------------
Total SCF energy = -39.726863610823
One-electron energy = -79.488300081940
Two-electron energy = 26.241117366690
Nuclear repulsion energy = 13.520319104426
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.106419 0.134559 0.127481 -0.000000 -0.000000 0.000000
2 H -0.248112 -1.470095 1.390281 -0.000008 -0.000100 0.000080
3 H 1.741374 0.148867 -0.752917 0.000115 0.000000 -0.000056
4 H -0.369390 1.864203 1.189941 -0.000015 0.000109 0.000065
5 H -1.549551 -0.004749 -1.317374 -0.000091 -0.000009 -0.000090
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.9s
Starting SCF solution at 29.9s
Final RHF results
------------------
Total SCF energy = -39.726863623408
One-electron energy = -79.488595204934
Two-electron energy = 26.241241974510
Nuclear repulsion energy = 13.520489607016
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.9s
Starting SCF solution at 29.9s
Final RHF results
------------------
Total SCF energy = -39.634966698553
One-electron energy = -78.328437468473
Two-electron energy = 25.772180700596
Nuclear repulsion energy = 12.921290069324
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.9s
Starting SCF solution at 29.9s
Final RHF results
------------------
Total SCF energy = -39.445987864587
One-electron energy = -76.829866642889
Two-electron energy = 25.153448227825
Nuclear repulsion energy = 12.230430550476
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.2s
Starting SCF solution at 30.2s
Final RHF results
------------------
Total SCF energy = -39.462228307104
One-electron energy = -75.038601469958
Two-electron energy = 24.295729283286
Nuclear repulsion energy = 11.280643879567
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.2s
Starting SCF solution at 30.2s
Final RHF results
------------------
Total SCF energy = -39.473468760396
One-electron energy = -73.534711315749
Two-electron energy = 23.494157769196
Nuclear repulsion energy = 10.567084786156
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.2s
Starting SCF solution at 30.2s
Final RHF results
------------------
Total SCF energy = -39.477234191828
One-electron energy = -72.926871361936
Two-electron energy = 23.175993877806
Nuclear repulsion energy = 10.273643292302
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.2s
Starting SCF solution at 30.2s
Final RHF results
------------------
Total SCF energy = -39.477357545215
One-electron energy = -72.864615862539
Two-electron energy = 23.140032413223
Nuclear repulsion energy = 10.247225904102
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.3s
Starting SCF solution at 30.3s
Final RHF results
------------------
Total SCF energy = -39.474149457896
One-electron energy = -73.328597008796
Two-electron energy = 23.381060622065
Nuclear repulsion energy = 10.473386928835
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.4s
Starting SCF solution at 30.4s
Final RHF results
------------------
Total SCF energy = -39.469493744036
One-electron energy = -74.632095635811
Two-electron energy = 24.059368465555
Nuclear repulsion energy = 11.103233426220
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.4s
Starting SCF solution at 30.4s
Final RHF results
------------------
Total SCF energy = -39.457815041701
One-electron energy = -76.530154807040
Two-electron energy = 25.033102521288
Nuclear repulsion energy = 12.039237244051
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.4s
Starting SCF solution at 30.4s
Final RHF results
------------------
Total SCF energy = -39.477507565305
One-electron energy = -77.539046887635
Two-electron energy = 25.507571781332
Nuclear repulsion energy = 12.553967540998
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.4s
Starting SCF solution at 30.4s
Final RHF results
------------------
Total SCF energy = -39.460104302186
One-electron energy = -75.117354630469
Two-electron energy = 24.295708560864
Nuclear repulsion energy = 11.361541767418
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.5s
Starting SCF solution at 30.5s
Final RHF results
------------------
Total SCF energy = -39.456130042036
One-electron energy = -73.849661167734
Two-electron energy = 23.674445102615
Nuclear repulsion energy = 10.719086023083
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.5s
Starting SCF solution at 30.5s
Final RHF results
------------------
Total SCF energy = -39.463480936351
One-electron energy = -73.334894967733
Two-electron energy = 23.419952973695
Nuclear repulsion energy = 10.451461057687
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.5s
Starting SCF solution at 30.5s
Final RHF results
------------------
Total SCF energy = -39.451873928105
One-electron energy = -71.781683545437
Two-electron energy = 22.704562370110
Nuclear repulsion energy = 9.625247247222
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.6s
Starting SCF solution at 30.6s
Final RHF results
------------------
Total SCF energy = -39.333660271781
One-electron energy = -69.767678487768
Two-electron energy = 21.761185692593
Nuclear repulsion energy = 8.672832523394
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.6s
Starting SCF solution at 30.6s
Final RHF results
------------------
Total SCF energy = -39.235312409559
One-electron energy = -68.658437465514
Two-electron energy = 21.245335137520
Nuclear repulsion energy = 8.177789918435
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.6s
Starting SCF solution at 30.6s
Final RHF results
------------------
Total SCF energy = -39.273078055118
One-electron energy = -69.468923862496
Two-electron energy = 21.643712470625
Nuclear repulsion energy = 8.552133336753
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.6s
Starting SCF solution at 30.6s
Final RHF results
------------------
Total SCF energy = -39.407591054412
One-electron energy = -71.377756721231
Two-electron energy = 22.537276819238
Nuclear repulsion energy = 9.432888847580
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.7s
Starting SCF solution at 30.7s
Final RHF results
------------------
Total SCF energy = -39.458090063440
One-electron energy = -73.731088984287
Two-electron energy = 23.633884268661
Nuclear repulsion energy = 10.639114652186
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.7s
Starting SCF solution at 30.7s
Final RHF results
------------------
Total SCF energy = -39.461415487229
One-electron energy = -75.720315606806
Two-electron energy = 24.617186535527
Nuclear repulsion energy = 11.641713584050
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.7s
Starting SCF solution at 30.7s
Final RHF results
------------------
Total SCF energy = -39.514720892634
One-electron energy = -78.421265189674
Two-electron energy = 25.920676199172
Nuclear repulsion energy = 12.985868097869
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.8s
Starting SCF solution at 30.8s
Final RHF results
------------------
Total SCF energy = -39.682163591815
One-electron energy = -79.847294454742
Two-electron energy = 26.440112180800
Nuclear repulsion energy = 13.725018682126
Time for solution = 0.0s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.8s
Starting SCF solution at 30.8s
Final RHF results
------------------
Total SCF energy = -39.726863623344
One-electron energy = -79.488593596308
Two-electron energy = 26.241241805801
Nuclear repulsion energy = 13.520488167164
Time for solution = 0.0s
@ 16 0.079290 -39.7268636 -39.4555014 -39.7268636 -39.2302294
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.8s
Starting SCF solution at 30.8s
Final RHF results
------------------
Total SCF energy = -39.726863623408
One-electron energy = -79.488595203518
Two-electron energy = 26.241241973094
Nuclear repulsion energy = 13.520489607016
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000001 -0.000001 -0.000000 0.000000 0.000000 0.000000
2 H 0.000002 0.000001 2.046837 -0.000001 -0.000000 0.000116
3 H 1.929775 -0.000002 -0.682282 0.000109 0.000001 -0.000037
4 H -0.964893 -1.671234 -0.682277 -0.000053 -0.000095 -0.000040
5 H -0.964887 1.671236 -0.682277 -0.000055 0.000095 -0.000040
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.9s
Starting SCF solution at 30.9s
Final RHF results
------------------
Total SCF energy = -39.635239487484
One-electron energy = -78.410417055852
Two-electron energy = 25.811790168120
Nuclear repulsion energy = 12.963387400248
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.012676 -0.012482 -0.327381 -0.005499 -0.006635 -0.205243
2 H -0.149026 -0.377646 2.256821 -0.024476 -0.054126 0.113520
3 H 1.996343 0.004718 -0.692710 0.004917 0.009836 0.015282
4 H -1.032092 -1.687505 -0.171684 0.022604 0.042766 0.067883
5 H -1.004961 1.735854 -0.710938 0.002454 0.008158 0.008558
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.9s
Starting SCF solution at 30.9s
Final RHF results
------------------
Total SCF energy = -39.455520713872
One-electron energy = -76.946509172096
Two-electron energy = 25.208448161870
Nuclear repulsion energy = 12.282540296355
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.051356 -0.058157 -0.959586 0.003402 0.005696 -0.119953
2 H -0.309237 -0.713350 2.425058 -0.009146 -0.026632 0.087948
3 H 1.969609 0.033962 -0.699901 -0.010643 0.000699 0.011738
4 H -0.962115 -1.546492 0.175380 0.013464 0.030974 0.011342
5 H -0.995639 1.732838 -0.713700 0.002923 -0.010736 0.008925
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.9s
Starting SCF solution at 30.9s
Final RHF results
------------------
Total SCF energy = -39.464733189791
One-electron energy = -75.242950680511
Two-electron energy = 24.391217321383
Nuclear repulsion energy = 11.387000169336
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.020694 -0.023712 -1.405564 0.008193 0.014438 -0.011614
2 H -0.329115 -0.737597 2.442089 0.021959 0.024356 0.067564
3 H 1.944221 0.062689 -0.713952 -0.010613 -0.017436 0.009283
4 H -0.806557 -1.291191 1.022491 -0.009358 -0.003030 -0.074035
5 H -0.946999 1.712968 -0.717888 -0.010182 -0.018327 0.008802
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.0s
Starting SCF solution at 31.0s
Final RHF results
------------------
Total SCF energy = -39.473039703190
One-electron energy = -73.681704054356
Two-electron energy = 23.567394659339
Nuclear repulsion energy = 10.641269691827
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.303170 0.478488 -1.949800 0.004092 0.008054 0.022282
2 H -0.408757 -0.948445 2.582001 0.004823 0.006647 -0.000902
3 H 1.939583 0.065025 -0.715893 -0.010659 -0.010080 -0.001271
4 H -0.818711 -1.153645 1.312325 0.005060 0.009938 -0.019339
5 H -0.910830 1.675122 -0.737634 -0.003317 -0.014559 -0.000769
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.0s
Starting SCF solution at 31.0s
Final RHF results
------------------
Total SCF energy = -39.476770898050
One-electron energy = -73.001345146051
Two-electron energy = 23.213063784679
Nuclear repulsion energy = 10.311510463323
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.590249 0.854646 -2.129573 -0.007659 -0.000984 0.017577
2 H -0.439788 -1.181627 2.754857 -0.000086 0.006472 -0.015083
3 H 1.939484 0.065120 -0.716032 -0.005069 -0.002167 0.001501
4 H -0.823165 -0.914270 1.517500 0.006222 0.004580 -0.003484
5 H -1.011964 1.374308 -0.885956 0.006592 -0.007901 -0.000512
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.1s
Starting SCF solution at 31.1s
Final RHF results
------------------
Total SCF energy = -39.477144283608
One-electron energy = -72.896259851173
Two-electron energy = 23.151920629160
Nuclear repulsion energy = 10.267194938405
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.676781 0.987283 -2.140025 -0.016106 -0.004436 0.012678
2 H -0.459230 -1.242250 2.804434 -0.000632 0.009159 -0.016626
3 H 1.939284 0.065193 -0.716416 -0.005625 -0.001280 0.004857
4 H -0.755394 -0.507405 1.750455 0.005282 -0.001363 -0.002775
5 H -1.152674 0.697323 -1.193599 0.017080 -0.002080 0.001866
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.1s
Starting SCF solution at 31.1s
Final RHF results
------------------
Total SCF energy = -39.474645271515
One-electron energy = -73.253472188897
Two-electron energy = 23.338352556588
Nuclear repulsion energy = 10.440474360795
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.551131 1.186956 -1.830864 -0.013453 -0.017088 0.013145
2 H -0.421105 -1.273640 2.638014 0.000075 0.009968 -0.014950
3 H 1.939128 0.064960 -0.716521 -0.005269 0.002900 0.004593
4 H -0.653633 -0.212995 1.886886 0.005460 -0.003581 -0.009021
5 H -1.212427 0.186427 -1.374635 0.013186 0.007801 0.006234
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.1s
Starting SCF solution at 31.1s
Final RHF results
------------------
Total SCF energy = -39.470820251762
One-electron energy = -74.383739522023
Two-electron energy = 23.916230812149
Nuclear repulsion energy = 10.996688458113
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.316490 1.285279 -1.143540 0.000231 -0.031420 -0.005400
2 H -0.369543 -1.281764 2.351334 0.002017 -0.005531 -0.005498
3 H 1.939107 0.065001 -0.716610 -0.009745 0.014836 0.014831
4 H -0.562721 -0.009050 1.919918 0.004799 0.006155 -0.024219
5 H -1.276985 -0.004422 -1.435806 0.002697 0.015959 0.020287
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.2s
Starting SCF solution at 31.2s
Final RHF results
------------------
Total SCF energy = -39.461630261033
One-electron energy = -76.078915960181
Two-electron energy = 24.806284331984
Nuclear repulsion energy = 11.811001367163
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.151202 1.067972 -0.589266 0.010043 -0.002656 -0.037449
2 H -0.299619 -1.325905 2.013442 0.006987 -0.068529 0.018650
3 H 1.945711 0.064137 -0.713376 -0.008605 0.010378 0.019837
4 H -0.511346 0.349671 1.815579 -0.006565 0.048360 -0.027926
5 H -1.359819 -0.030043 -1.446677 -0.001861 0.012447 0.026889
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.2s
Starting SCF solution at 31.2s
Final RHF results
------------------
Total SCF energy = -39.473211452184
One-electron energy = -77.282678254597
Two-electron energy = 25.385425270369
Nuclear repulsion energy = 12.424041532044
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.163897 0.988971 -0.541471 0.017057 0.013844 -0.056694
2 H 0.021575 -1.089658 1.389543 0.009858 -0.007803 0.004774
3 H 2.000339 0.063583 -0.714939 -0.004861 0.000317 0.018154
4 H -0.590123 0.382807 1.788595 -0.017115 -0.015409 0.004669
5 H -1.373346 -0.026859 -1.434730 -0.004939 0.009050 0.029096
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.3s
Starting SCF solution at 31.3s
Final RHF results
------------------
Total SCF energy = -39.461330293667
One-electron energy = -75.022567229935
Two-electron energy = 24.247020519855
Nuclear repulsion energy = 11.314216416413
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.328476 1.275008 -1.138335 0.003494 -0.019972 -0.015467
2 H 0.093376 -0.974708 1.663915 0.003273 0.003297 -0.019810
3 H 1.993742 0.063202 -0.717541 -0.000474 0.009479 0.028118
4 H -0.761127 0.047525 1.898502 0.004910 -0.003267 -0.023182
5 H -1.307410 0.001113 -1.425935 -0.011203 0.010464 0.030340
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.3s
Starting SCF solution at 31.3s
Final RHF results
------------------
Total SCF energy = -39.457946877699
One-electron energy = -73.790804823273
Two-electron energy = 23.644229859625
Nuclear repulsion energy = 10.688628085949
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.531040 1.029459 -1.929588 -0.003938 -0.016168 0.013888
2 H 0.244803 -0.874727 1.870319 0.004157 0.004778 -0.024440
3 H 1.992581 0.063671 -0.717533 0.006117 0.003342 0.018868
4 H -0.881018 -0.169130 1.798973 0.006188 0.004918 -0.025753
5 H -1.278801 0.059402 -1.378225 -0.012524 0.003130 0.017437
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.4s
Starting SCF solution at 31.4s
Final RHF results
------------------
Total SCF energy = -39.464309767473
One-electron energy = -73.346963793040
Two-electron energy = 23.422371248482
Nuclear repulsion energy = 10.460282777085
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.617726 0.595176 -2.257821 -0.006343 -0.005635 0.021673
2 H 0.299427 -0.720166 2.147769 0.002090 0.005809 -0.020139
3 H 1.992418 0.064277 -0.717602 0.008707 -0.003748 0.010897
4 H -0.924185 -0.361895 1.773191 0.006340 0.005082 -0.020053
5 H -1.278632 0.459772 -1.301798 -0.010793 -0.001508 0.007623
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.4s
Starting SCF solution at 31.4s
Final RHF results
------------------
Total SCF energy = -39.459938610110
One-electron energy = -71.926948118926
Two-electron energy = 22.767870372244
Nuclear repulsion energy = 9.699139136571
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.693651 0.418348 -2.435509 0.064423 -0.014088 -0.028264
2 H 0.196424 -0.691213 2.520805 0.001535 0.003440 -0.010194
3 H 2.042925 0.111175 -0.767861 0.018424 -0.007544 0.011901
4 H -0.979885 -0.576366 1.895210 0.003081 0.003002 -0.009674
5 H -1.454121 0.865539 -1.381603 -0.087463 0.015190 0.036231
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.4s
Starting SCF solution at 31.4s
Final RHF results
------------------
Total SCF energy = -39.349943432915
One-electron energy = -69.910263514188
Two-electron energy = 21.826262422838
Nuclear repulsion energy = 8.734057658435
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.159024 0.415630 -2.752990 0.129003 -0.019461 -0.054317
2 H 0.067194 -0.936824 2.667812 -0.001592 0.003145 -0.008107
3 H 2.141063 0.150822 -0.861853 -0.000321 -0.001404 0.003059
4 H -0.984434 -0.553820 1.935758 0.002997 0.000410 -0.002265
5 H -1.852210 0.854958 -1.417839 -0.130087 0.017310 0.061630
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.5s
Starting SCF solution at 31.5s
Final RHF results
------------------
Total SCF energy = -39.254195504135
One-electron energy = -68.854950379469
Two-electron energy = 21.335445088081
Nuclear repulsion energy = 8.265309787253
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.567183 0.507234 -2.885960 0.117845 -0.008117 -0.041196
2 H -0.130564 -1.152997 2.733478 -0.000305 0.001598 -0.006186
3 H 2.147751 0.152906 -0.872573 -0.013500 0.002111 -0.006553
4 H -0.959238 -0.318316 2.082228 0.000604 0.001276 -0.001114
5 H -2.128787 0.708631 -1.280046 -0.104644 0.003131 0.055048
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.5s
Starting SCF solution at 31.5s
Final RHF results
------------------
Total SCF energy = -39.303059218661
One-electron energy = -69.769896942543
Two-electron energy = 21.778771197567
Nuclear repulsion energy = 8.688066526315
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.351508 0.777906 -2.682820 0.132511 0.010373 -0.049767
2 H -0.162231 -1.141021 2.418917 0.000484 0.000501 -0.010417
3 H 2.118788 0.080737 -0.831020 -0.014220 0.002411 -0.003435
4 H -0.841643 -0.051597 2.014782 -0.000448 0.005085 -0.006360
5 H -1.922233 0.433757 -1.195053 -0.118327 -0.018370 0.069978
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.6s
Starting SCF solution at 31.6s
Final RHF results
------------------
Total SCF energy = -39.432463986008
One-electron energy = -71.783566801025
Two-electron energy = 22.721571003104
Nuclear repulsion energy = 9.629531811913
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.772112 0.889867 -2.202850 0.098778 0.023890 -0.033228
2 H -0.136786 -1.160130 2.256918 0.001548 0.003653 -0.014973
3 H 2.034298 0.014156 -0.688934 0.010617 -0.002473 0.010799
4 H -0.841282 -0.051354 2.014589 0.002672 0.004094 -0.014542
5 H -1.613752 0.260358 -1.256863 -0.113615 -0.029164 0.051944
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.6s
Starting SCF solution at 31.6s
Final RHF results
------------------
Total SCF energy = -39.458189947809
One-electron energy = -73.999172909927
Two-electron energy = 23.758201675047
Nuclear repulsion energy = 10.782781287071
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.403041 1.115998 -1.525568 -0.002284 -0.033576 0.012207
2 H -0.135821 -1.180966 1.949982 0.004430 0.001807 -0.020706
3 H 1.944993 -0.028848 -0.643354 0.010928 0.013605 0.016589
4 H -0.831643 -0.039478 2.011605 0.004437 0.005375 -0.025067
5 H -1.443371 0.112940 -1.274444 -0.017511 0.012790 0.016978
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.7s
Starting SCF solution at 31.7s
Final RHF results
------------------
Total SCF energy = -39.463756043357
One-electron energy = -75.881719661230
Two-electron energy = 24.696096241176
Nuclear repulsion energy = 11.721867376697
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.198032 1.147312 -0.662650 0.007586 -0.009492 -0.026741
2 H -0.131228 -1.160903 1.615419 0.010744 -0.010724 -0.016913
3 H 1.944836 -0.028525 -0.643072 0.008541 0.005645 0.026281
4 H -0.748166 0.098732 1.952563 -0.009462 0.006834 -0.015909
5 H -1.467392 0.058149 -1.306354 -0.017408 0.007738 0.033282
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.7s
Starting SCF solution at 31.7s
Final RHF results
------------------
Total SCF energy = -39.515612379568
One-electron energy = -78.429510195649
Two-electron energy = 25.923704209492
Nuclear repulsion energy = 12.990193606589
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.078486 0.727504 -0.255046 0.029456 0.103681 -0.100029
2 H -0.061953 -1.237036 1.299038 -0.003314 0.014093 0.056929
3 H 1.961766 -0.025299 -0.630434 0.000451 -0.027881 0.010852
4 H -0.654408 0.526123 1.809253 -0.018369 -0.085343 0.005572
5 H -1.531286 0.056934 -1.307359 -0.008224 -0.004549 0.026676
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.7s
Starting SCF solution at 31.7s
Final RHF results
------------------
Total SCF energy = -39.679937434994
One-electron energy = -79.847654784440
Two-electron energy = 26.441733981221
Nuclear repulsion energy = 13.725983368226
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.043668 0.322355 -0.040620 0.012571 0.084441 -0.044743
2 H -0.101885 -1.235702 1.256717 0.005985
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