Application Kernel Remote Runner (AKRR) Module 2.1.1
Example of appstdout from NWChem
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argument 1 = aump2.nw
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2017
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 = cpn-d13-16.int.ccr.buffalo.edu
program = /util/academic/nwchem/nwchem-6.8/bin/LINUX64/nwchem
date = Mon Mar 25 15:46:10 2019
compiled = Tue_Nov_06_14:59:08_2018
source = /util/academic/nwchem/nwchem-6.8
nwchem branch = 6.8
nwchem revision = v6.8-47-gdf6c956
ga revision = ga-5.6.3
use scalapack = F
input = aump2.nw
prefix = Au+.
data base = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.db
status = startup
nproc = 14
time left = -1s
Memory information
------------------
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0
0 scratch = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0
NWChem Input Module
-------------------
Au+, Au(14s,10p,8d,3f,2g,1h) -> [11s,10p,8d,3f,2g,1h]
-----------------------------------------------------
Geometry "geometry" -> ""
-------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Au 79.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Au 196.966600
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 1
Symmetry unique atoms
1
XYZ format geometry
-------------------
1
geometry
Au 0.00000000 0.00000000 0.00000000
warning:::::::::::::: from_environment
NWCHEM_BASIS_LIBRARY set to: <
/util/academic/nwchem/nwchem-6.8/src/basis/libraries>
but file does not exist !
using .nwchemrc or compiled library
warning:::::::::::::: from_environment
NWCHEM_BASIS_LIBRARY set to: <
/util/academic/nwchem/nwchem-6.8/src/basis/libraries>
but file does not exist !
using .nwchemrc or compiled library
ECP "ecp basis" -> "" (spherical)
-----
Au (Gold) Replaces 60 electrons
----------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 13.205100 426.709840
1 U-s Both 2.00 6.602550 35.938820
2 U-p Both 2.00 10.452020 261.161020
2 U-p Both 2.00 5.226010 26.626280
3 U-d Both 2.00 7.851100 124.756830
3 U-d Both 2.00 3.925550 15.772260
4 U-f Both 2.00 4.789800 30.568470
4 U-f Both 2.00 2.394910 5.183770
NWChem SCF Module
-----------------
Au+, Au(14s,10p,8d,3f,2g,1h) -> [11s,10p,8d,3f,2g,1h]
ao basis = "ao basis"
functions = 131
atoms = 1
closed shells = 9
open shells = 0
charge = 1.00
wavefunction = RHF
input vectors = atomic
output vectors = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.movecs
use symmetry = T
symmetry adapt = T
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Au user specified 35 131 11s10p8d3f2g1h
Symmetry analysis of basis
--------------------------
ag 33
au 5
b1g 12
b1u 19
b2g 12
b2u 19
b3g 12
b3u 19
Forming initial guess at 1.0s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -152.70213399
Renormalizing density from 19.00 to 18
Non-variational initial energy
------------------------------
Total energy = -132.677517
1-e energy = -224.969612
2-e energy = 92.292095
HOMO = -1.065906
LUMO = -0.690489
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
!! scf_movecs_sym_adapt: 116 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 92 vectors were symmetry contaminated
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b3u 3 b1u 4 b2u 5 b3g
6 ag 7 ag 8 b2g 9 b1g 10 ag
11 b2u 12 b3u 13 b1u 14 ag 15 b1u
16 b2u 17 b3u 18 b1g 19 ag
Starting SCF solution at 1.5s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-06
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
Integral file = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 15 Max. records in file = ********
No. of bits per label = 8 No. of bits per value = 64
#quartets = 1.988D+05 #integrals = 3.637D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 7 moved= 11 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -134.4929368359 2.43D+00 5.95D-01 1.8
2 -134.6756063375 4.21D-01 1.13D-01 1.9
3 -134.6837419679 1.54D-01 4.38D-02 2.0
4 -134.6843339171 1.68D-03 3.81D-04 2.1
5 -134.6843340439 1.63D-07 4.56D-08 2.3
Final RHF results
------------------
Total SCF energy = -134.684334043865
One-electron energy = -233.466922512879
Two-electron energy = 98.782588469014
Nuclear repulsion energy = 0.000000000000
Time for solution = 1.6s
Symmetry analysis of molecular orbitals - final
-----------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b3u 3 b2u 4 b1u 5 b1g
6 ag 7 b2g 8 b3g 9 ag 10 ag
11 b3u 12 b2u 13 b1u 14 ag 15 b2g
16 b3g 17 b1g 18 ag 19 ag
Final eigenvalues
-----------------
1
1 -5.0081
2 -3.0370
3 -3.0370
4 -3.0370
5 -0.7664
6 -0.7664
7 -0.7664
8 -0.7664
9 -0.7664
10 -0.2738
11 -0.1241
12 -0.1241
13 -0.1241
14 -0.0832
15 -0.0460
16 -0.0460
17 -0.0460
18 -0.0460
19 -0.0460
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-3.036992D+00 Symmetry=b3u
MO Center= 2.5D-17, -2.1D-32, 1.3D-32, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.691291 1 Au px 18 -0.358797 1 Au px
21 0.309698 1 Au px 27 0.220256 1 Au px
Vector 3 Occ=2.000000D+00 E=-3.036992D+00 Symmetry=b2u
MO Center= -2.1D-32, -4.5D-17, 2.7D-32, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.691291 1 Au py 19 -0.358797 1 Au py
22 0.309698 1 Au py 28 0.220256 1 Au py
Vector 4 Occ=2.000000D+00 E=-3.036992D+00 Symmetry=b1u
MO Center= 2.9D-33, -1.5D-32, 5.7D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.691291 1 Au pz 20 -0.358797 1 Au pz
23 0.309698 1 Au pz 29 0.220256 1 Au pz
Vector 5 Occ=2.000000D+00 E=-7.663507D-01 Symmetry=b1g
MO Center= -4.8D-31, -1.2D-31, 6.3D-33, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.500457 1 Au d -2 62 0.345319 1 Au d -2
52 0.273449 1 Au d -2
Vector 6 Occ=2.000000D+00 E=-7.663507D-01 Symmetry=ag
MO Center= 4.1D-21, 1.8D-20, 8.1D-22, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.500457 1 Au d 2 66 0.345319 1 Au d 2
56 0.273448 1 Au d 2
Vector 7 Occ=2.000000D+00 E=-7.663507D-01 Symmetry=b2g
MO Center= 1.7D-31, -1.8D-32, 3.0D-31, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.500457 1 Au d 1 65 0.345319 1 Au d 1
55 0.273449 1 Au d 1
Vector 8 Occ=2.000000D+00 E=-7.663507D-01 Symmetry=b3g
MO Center= -1.2D-32, -4.9D-31, -4.9D-31, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.500457 1 Au d -1 63 0.345319 1 Au d -1
53 0.273449 1 Au d -1
Vector 9 Occ=2.000000D+00 E=-7.663507D-01 Symmetry=ag
MO Center= 5.6D-19, -6.0D-18, 1.4D-17, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.500457 1 Au d 0 64 0.345319 1 Au d 0
54 0.273448 1 Au d 0
Vector 10 Occ=0.000000D+00 E=-2.737631D-01 Symmetry=ag
MO Center= 4.9D-16, -1.6D-15, 8.1D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.534858 1 Au s 8 0.451885 1 Au s
4 -0.439693 1 Au s 2 0.338801 1 Au s
5 -0.179639 1 Au s 6 0.170929 1 Au s
Vector 11 Occ=0.000000D+00 E=-1.240633D-01 Symmetry=b3u
MO Center= -6.2D-14, -3.5D-28, 8.9D-29, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.475151 1 Au px 39 0.326236 1 Au px
33 0.273921 1 Au px
Vector 12 Occ=0.000000D+00 E=-1.240633D-01 Symmetry=b2u
MO Center= -2.4D-28, -5.6D-14, -1.7D-29, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.475151 1 Au py 40 0.326236 1 Au py
34 0.273921 1 Au py
Vector 13 Occ=0.000000D+00 E=-1.240633D-01 Symmetry=b1u
MO Center= -1.5D-29, 5.3D-30, 4.2D-15, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.475151 1 Au pz 41 0.326236 1 Au pz
35 0.273921 1 Au pz
Vector 14 Occ=0.000000D+00 E=-8.315755D-02 Symmetry=ag
MO Center= 4.1D-13, 2.5D-13, -8.4D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.989237 1 Au s 8 -0.568065 1 Au s
7 -0.281727 1 Au s 9 0.247978 1 Au s
4 0.157285 1 Au s
Vector 15 Occ=0.000000D+00 E=-4.596356D-02 Symmetry=b2g
MO Center= -4.9D-30, 7.4D-33, 4.2D-30, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.035266 1 Au d 1
Vector 16 Occ=0.000000D+00 E=-4.596356D-02 Symmetry=b3g
MO Center= 3.5D-33, 6.1D-31, -5.1D-31, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.035266 1 Au d -1
Vector 17 Occ=0.000000D+00 E=-4.596356D-02 Symmetry=b1g
MO Center= 5.9D-30, -3.8D-29, -5.8D-33, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.035266 1 Au d -2
Vector 18 Occ=0.000000D+00 E=-4.596356D-02 Symmetry=ag
MO Center= 8.4D-24, 5.0D-23, 1.3D-24, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.035266 1 Au d 2
Vector 19 Occ=0.000000D+00 E=-4.596356D-02 Symmetry=ag
MO Center= -1.8D-18, 1.1D-17, -3.0D-17, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.035266 1 Au d 0
Vector 20 Occ=0.000000D+00 E=-4.114152D-02 Symmetry=ag
MO Center= -4.5D-14, 2.2D-14, 1.1D-14, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.625479 1 Au s 11 -2.483015 1 Au s
8 -0.295336 1 Au s 7 -0.274571 1 Au s
Vector 21 Occ=0.000000D+00 E=-4.037265D-02 Symmetry=b3u
MO Center= -2.9D-13, -1.3D-27, 3.8D-28, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.704342 1 Au px 36 -1.480350 1 Au px
30 -0.204256 1 Au px
Vector 22 Occ=0.000000D+00 E=-4.037265D-02 Symmetry=b2u
MO Center= -8.9D-28, -1.9D-13, -9.9D-28, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.704342 1 Au py 37 -1.480350 1 Au py
31 -0.204256 1 Au py
Vector 23 Occ=0.000000D+00 E=-4.037265D-02 Symmetry=b1u
MO Center= -6.8D-29, 2.6D-28, 6.7D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.704342 1 Au pz 38 -1.480350 1 Au pz
32 -0.204256 1 Au pz
Vector 24 Occ=0.000000D+00 E= 1.843183D-03 Symmetry=ag
MO Center= 1.6D-14, 3.1D-14, -8.3D-15, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.129307 1 Au s 10 -7.410495 1 Au s
8 -3.954529 1 Au s 11 2.790947 1 Au s
7 0.778871 1 Au s 6 -0.513723 1 Au s
5 0.275756 1 Au s
Vector 25 Occ=0.000000D+00 E= 7.575540D-02 Symmetry=b3g
MO Center= 3.2D-32, 2.0D-28, 1.3D-28, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.754774 1 Au d -1 78 -1.130510 1 Au d -1
68 -0.375168 1 Au d -1
Vector 26 Occ=0.000000D+00 E= 7.575540D-02 Symmetry=b2g
MO Center= -5.1D-29, 2.7D-32, -5.7D-29, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.754774 1 Au d 1 80 -1.130510 1 Au d 1
70 -0.375168 1 Au d 1
Vector 27 Occ=0.000000D+00 E= 7.575540D-02 Symmetry=ag
MO Center= 2.8D-21, 1.8D-20, -5.2D-23, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.754774 1 Au d 2 81 -1.130510 1 Au d 2
71 -0.375168 1 Au d 2
Vector 28 Occ=0.000000D+00 E= 7.575540D-02 Symmetry=b1g
MO Center= 1.7D-28, -1.4D-28, -1.6D-32, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.754774 1 Au d -2 77 -1.130510 1 Au d -2
67 -0.375168 1 Au d -2
Vector 29 Occ=0.000000D+00 E= 7.575540D-02 Symmetry=ag
MO Center= -2.5D-16, 1.6D-15, -4.4D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.754774 1 Au d 0 79 -1.130510 1 Au d 0
69 -0.375168 1 Au d 0
Vector 30 Occ=0.000000D+00 E= 1.134408D-01 Symmetry=b3u
MO Center= -1.4D-14, -2.5D-29, -2.5D-29, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.449203 1 Au px 33 -2.928930 1 Au px
39 -1.465915 1 Au px 30 0.678850 1 Au px
24 0.293066 1 Au px 27 -0.224024 1 Au px
Vector 31 Occ=0.000000D+00 E= 1.134408D-01 Symmetry=b2u
MO Center= 4.9D-29, -6.2D-14, 1.3D-28, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.449203 1 Au py 34 -2.928930 1 Au py
40 -1.465915 1 Au py 31 0.678850 1 Au py
25 0.293066 1 Au py 28 -0.224024 1 Au py
Vector 32 Occ=0.000000D+00 E= 1.134408D-01 Symmetry=b1u
MO Center= -2.1D-29, 2.3D-29, 1.7D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.449203 1 Au pz 35 -2.928930 1 Au pz
41 -1.465915 1 Au pz 32 0.678850 1 Au pz
26 0.293066 1 Au pz 29 -0.224024 1 Au pz
Vector 33 Occ=0.000000D+00 E= 1.657851D-01 Symmetry=ag
MO Center= 3.6D-15, -7.3D-15, 1.4D-15, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.273819 1 Au s 9 -9.477172 1 Au s
7 -7.531369 1 Au s 10 4.977360 1 Au s
6 2.351631 1 Au s 11 -1.378540 1 Au s
5 -0.762507 1 Au s 4 0.701169 1 Au s
2 -0.194479 1 Au s
Vector 34 Occ=0.000000D+00 E= 4.669842D-01 Symmetry=ag
MO Center= 9.9D-22, -2.7D-20, -1.3D-21, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.204840 1 Au d 2 76 -1.705734 1 Au d 2
66 -0.753111 1 Au d 2 81 0.618145 1 Au d 2
56 -0.181088 1 Au d 2
Vector 35 Occ=0.000000D+00 E= 4.669842D-01 Symmetry=b2g
MO Center= 6.7D-30, -2.1D-31, 7.3D-30, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.204840 1 Au d 1 75 -1.705735 1 Au d 1
65 -0.753111 1 Au d 1 80 0.618145 1 Au d 1
55 -0.181088 1 Au d 1
Vector 36 Occ=0.000000D+00 E= 4.669842D-01 Symmetry=b3g
MO Center= -3.1D-31, -9.1D-30, -1.2D-29, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.204840 1 Au d -1 73 -1.705735 1 Au d -1
63 -0.753111 1 Au d -1 78 0.618145 1 Au d -1
53 -0.181088 1 Au d -1
Vector 37 Occ=0.000000D+00 E= 4.669842D-01 Symmetry=b1g
MO Center= -1.4D-29, -2.2D-30, 7.0D-32, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.204840 1 Au d -2 72 -1.705735 1 Au d -2
62 -0.753111 1 Au d -2 77 0.618145 1 Au d -2
52 -0.181088 1 Au d -2
Vector 38 Occ=0.000000D+00 E= 4.669842D-01 Symmetry=ag
MO Center= -2.2D-17, -1.4D-16, 4.0D-16, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.204840 1 Au d 0 74 -1.705734 1 Au d 0
64 -0.753111 1 Au d 0 79 0.618145 1 Au d 0
54 -0.181088 1 Au d 0
Vector 39 Occ=0.000000D+00 E= 5.011874D-01 Symmetry=b3u
MO Center= 7.7D-20, -2.4D-32, 1.1D-35, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.997316 1 Au f 3
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 Au 19 18.00 0.05 -0.52 0.33 1.71 0.42 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.68 1.34 4.07 1.16 0.09 -0.01 0.00 -0.00 0.00 -0.25 1.86 4.77
2.97 0.64 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 1.000000 0.000000 19.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 0.000000 0.000000
2 2 0 0 -12.935383 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 0.000000
2 0 2 0 -12.935383 0.000000 0.000000
2 0 1 1 -0.000000 0.000000 0.000000
2 0 0 2 -12.935383 0.000000 0.000000
Parallel integral file used 92 records with 0 large values
NWChem MP2 Semi-direct Energy/Gradient Module
---------------------------------------------
Au+, Au(14s,10p,8d,3f,2g,1h) -> [11s,10p,8d,3f,2g,1h]
Basis functions = 131
Molecular orbitals = 131
Frozen core = 0
Frozen virtuals = 0
Active alpha occupied = 9
Active beta occupied = 9
Active alpha virtual = 122
Active beta virtual = 122
Use MO symmetry = T
Use skeleton AO sym = T
AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09
GA uses MA = F GA memory limited = T
Available:
local mem= 2.61D+07
global mem= 2.62D+07
local disk= 1.19D+14
mp2_memr nvloc 9
nvloc new 9
1 passes of 9: 7646941 138015 1701538.
Semi-direct pass number 1 of 1 for RHF alpha+beta at 5.9s
vrange nnbf 8646
Node 0 wrote 5.6 Mb in 0.1 s Agg I/O rate: 931.4 Mb/s
Done moints_semi at 7.7s
Done maket at 8.0s
Done multipass loop at 8.0s
-------------------------------------------
SCF energy -134.684334043865
Correlation energy -0.677993809582
Singlet pairs -0.368808470147
Triplet pairs -0.309185339435
Total MP2 energy -135.362327853447
-------------------------------------------
---------------------------------------------------
Spin Component Scaled (SCS) MP2
Same spin pairs -0.206123559623
Same spin scaling factor 0.333333333333
Opposite spin pairs -0.471870249959
Opposite spin scaling fact. 1.200000000000
SCS-MP2 correlation energy -0.634952153159
Total SCS-MP2 energy -135.319286197023
---------------------------------------------------
-----------------------
Performance information
-----------------------
Timer overhead = 3.06D-07 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 1 1 1 1.3 1.4 1.4 1.7 1.7 1.7 1.7 0.0 0.0 0.0
mp2: make 1 1 1 0.20 0.30 0.32 0.32 0.32 0.32 0.32 0.0 0.0 0.0
mp2: tota 1 1 1 2.1 2.2 2.3 3.6 3.6 3.6 3.6 0.0 0.0 0.0
The average no. of pstat calls per process was 3.00D+00
with a timing overhead of 9.17D-07s
Task times cpu: 4.6s wall: 7.5s
NWChem Input Module
-------------------
NWChem SCF Module
-----------------
Au+, Au(14s,10p,8d,3f,2g,1h) -> [11s,10p,8d,3f,2g,1h]
ao basis = "ao basis"
functions = 131
atoms = 1
closed shells = 9
open shells = 0
charge = 1.00
wavefunction = RHF
input vectors = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.movecs
output vectors = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.movecs
use symmetry = T
symmetry adapt = T
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Au user specified 35 131 11s10p8d3f2g1h
Symmetry analysis of basis
--------------------------
ag 33
au 5
b1g 12
b1u 19
b2g 12
b2u 19
b3g 12
b3u 19
The SCF is already converged
Total SCF energy = -134.684334043865
Direct MP2
----------
Basis functions: 131
Shells: 35
Block length: 32
Active occupied range: 1 - 9
Active virtual range: 10 - 131
MO coefficients read from: /projects/ccrstaff/genera
Operator matrices in core: 45
AO passes required: 1
Use AO Integral blocking
Twofold algorithm used
Pass: 1 Index range: 1 - 9 Time: 1.12
-------------------------------------------
SCF energy -134.684334043865
Correlation energy -0.677993809582
Total MP2 energy -135.362327853447
-------------------------------------------
Total MP2 time: 1.33
Task times cpu: 1.3s wall: 1.4s
NWChem Input Module
-------------------
NWChem SCF Module
-----------------
Au+, Au(14s,10p,8d,3f,2g,1h) -> [11s,10p,8d,3f,2g,1h]
ao basis = "ao basis"
functions = 131
atoms = 1
closed shells = 9
open shells = 0
charge = 1.00
wavefunction = RHF
input vectors = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.movecs
output vectors = /projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.movecs
use symmetry = T
symmetry adapt = T
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Au user specified 35 131 11s10p8d3f2g1h
Symmetry analysis of basis
--------------------------
ag 33
au 5
b1g 12
b1u 19
b2g 12
b2u 19
b3g 12
b3u 19
The SCF is already converged
Total SCF energy = -134.684334043865
Four-Index Transformation
-------------------------
Number of basis functions: 131
Number of shells: 35
Number of occupied orbitals: 9
Number of occ. correlated orbitals: 9
Block length: 16
Superscript MO index range: 1 - 9
Subscript MO index range: 1 - 131
MO coefficients read from: /projects/ccrstaff/genera
Number of operator matrices in core: 90
Half-transformed integrals produced
Pass: 1 Index range: 1 - 9 Time: 1.33
------------------------------------------
MP2 Energy (coupled cluster initial guess)
------------------------------------------
Reference energy: -134.684334043864766
MP2 Corr. energy: -0.677993809582498
Total MP2 energy: -135.362327853447255
****************************************************************************
the segmented parallel ccsd program: 14 nodes
****************************************************************************
level of theory ccsd(t)
number of core 0
number of occupied 9
number of virtual 122
number of deleted 0
total functions 131
number of shells 35
basis label 566
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 20
mxvec = 5
memory 26131316
Using 1 OpenMP thread(s) in CCSD
IO offset 20.0000000000000
IO error message >End of File
file_read_ga: failing reading from
/projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.t2
Failed reading restart vector from
/projects/ccrstaff/general/nikolays/huey/tmp/nwchem.mMfYjJzv0/Au+.t2
Using MP2 initial guess vector
-------------------------------------------------------------------------
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
-------------------------------------------------------------------------
1 -0.6420739924 -6.421D-01 2.902D-01 5.87 0.00 5.21
2 -0.6552098617 -1.314D-02 1.363D-01 1.56 0.00 0.98
3 -0.6540423246 1.168D-03 1.853D-03 1.59 0.00 1.01
4 -0.6542419639 -1.996D-04 1.597D-03 1.56 0.00 0.98
5 -0.6543760779 -1.341D-04 8.154D-04 1.55 0.00 0.98
6 -0.6543564878 1.959D-05 4.216D-04 1.59 0.00 0.98
7 -0.6543542229 2.265D-06 4.689D-05 1.64 0.00 1.00
8 -0.6543546249 -4.020D-07 3.892D-05 1.58 0.00 0.98
9 -0.6543546765 -5.168D-08 2.211D-06 1.59 0.00 1.01
10 -0.6543547190 -4.244D-08 2.341D-06 1.74 0.00 1.04
11 -0.6543547315 -1.251D-08 8.676D-08 1.54 0.00 0.98
*************converged*************
-------------------------------------------------------------------------
-----------
CCSD Energy
-----------
Reference energy: -134.684334043864766
CCSD corr. energy: -0.654354731481166
Total CCSD energy: -135.338688775345929
--------------------------------
Spin Component Scaled (SCS) CCSD
--------------------------------
Same spin contribution: -0.183053878134392
Same spin scaling factor: 1.130000000000000
Opposite spin contribution: -0.471300853346773
Opposite spin scaling fact.: 1.270000000000000
SCS-CCSD correlation energy: -0.805402966042265
Total SCS-CCSD energy: -135.489737009907032
memory 26131316
*********triples calculation*********
nkpass= 1; nvpass= 1; memdrv= 646966; memtrn= 9566310; memavail= 26130196
memory available/node 26130196
total number of virtual orbitals 122
number of virtuals per integral pass 122
number of integral evaluations 1
number of occupied per triples pass 9
number of triples passes 1
commencing integral evaluation 1 at 40.35
symmetry use T
commencing triples evaluation - blocking 1
ccsd(t): done 1 out of 122 progress: 0.8%
ccsd(t): done 2 out of 122 progress: 1.6%
ccsd(t): done 3 out of 122 progress: 2.5%
ccsd(t): done 4 out of 122 progress: 3.3%
ccsd(t): done 5 out of 122 progress: 4.1%
ccsd(t): done 6 out of 122 progress: 4.9%
ccsd(t): done 7 out of 122 progress: 5.7%
ccsd(t): done 8 out of 122 progress: 6.6%
ccsd(t): done 9 out of 122 progress: 7.4%
ccsd(t): done 10 out of 122 progress: 8.2%
ccsd(t): done 11 out of 122 progress: 9.0%
ccsd(t): done 12 out of 122 progress: 9.8%
ccsd(t): done 13 out of 122 progress: 10.7%
ccsd(t): done 14 out of 122 progress: 11.5%
ccsd(t): done 15 out of 122 progress: 12.3%
ccsd(t): done 16 out of 122 progress: 13.1%
ccsd(t): done 17 out of 122 progress: 13.9%
ccsd(t): done 18 out of 122 progress: 14.8%
ccsd(t): done 19 out of 122 progress: 15.6%
ccsd(t): done 20 out of 122 progress: 16.4%
ccsd(t): done 21 out of 122 progress: 17.2%
ccsd(t): done 22 out of 122 progress: 18.0%
ccsd(t): done 23 out of 122 progress: 18.9%
ccsd(t): done 24 out of 122 progress: 19.7%
ccsd(t): done 25 out of 122 progress: 20.5%
ccsd(t): done 26 out of 122 progress: 21.3%
ccsd(t): done 27 out of 122 progress: 22.1%
ccsd(t): done 28 out of 122 progress: 23.0%
ccsd(t): done 29 out of 122 progress: 23.8%
ccsd(t): done 30 out of 122 progress: 24.6%
ccsd(t): done 31 out of 122 progress: 25.4%
ccsd(t): done 32 out of 122 progress: 26.2%
ccsd(t): done 33 out of 122 progress: 27.0%
ccsd(t): done 34 out of 122 progress: 27.9%
ccsd(t): done 35 out of 122 progress: 28.7%
ccsd(t): done 36 out of 122 progress: 29.5%
ccsd(t): done 37 out of 122 progress: 30.3%
ccsd(t): done 38 out of 122 progress: 31.1%
ccsd(t): done 39 out of 122 progress: 32.0%
ccsd(t): done 40 out of 122 progress: 32.8%
ccsd(t): done 41 out of 122 progress: 33.6%
ccsd(t): done 42 out of 122 progress: 34.4%
ccsd(t): done 43 out of 122 progress: 35.2%
ccsd(t): done 44 out of 122 progress: 36.1%
ccsd(t): done 45 out of 122 progress: 36.9%
ccsd(t): done 46 out of 122 progress: 37.7%
ccsd(t): done 47 out of 122 progress: 38.5%
ccsd(t): done 48 out of 122 progress: 39.3%
ccsd(t): done 49 out of 122 progress: 40.2%
ccsd(t): done 50 out of 122 progress: 41.0%
ccsd(t): done 51 out of 122 progress: 41.8%
ccsd(t): done 52 out of 122 progress: 42.6%
ccsd(t): done 53 out of 122 progress: 43.4%
ccsd(t): done 54 out of 122 progress: 44.3%
ccsd(t): done 55 out of 122 progress: 45.1%
ccsd(t): done 56 out of 122 progress: 45.9%
ccsd(t): done 57 out of 122 progress: 46.7%
ccsd(t): done 58 out of 122 progress: 47.5%
ccsd(t): done 59 out of 122 progress: 48.4%
ccsd(t): done 60 out of 122 progress: 49.2%
ccsd(t): done 61 out of 122 progress: 50.0%
ccsd(t): done 62 out of 122 progress: 50.8%
ccsd(t): done 63 out of 122 progress: 51.6%
ccsd(t): done 64 out of 122 progress: 52.5%
ccsd(t): done 65 out of 122 progress: 53.3%
ccsd(t): done 66 out of 122 progress: 54.1%
ccsd(t): done 67 out of 122 progress: 54.9%
ccsd(t): done 68 out of 122 progress: 55.7%
ccsd(t): done 69 out of 122 progress: 56.6%
ccsd(t): done 70 out of 122 progress: 57.4%
ccsd(t): done 71 out of 122 progress: 58.2%
ccsd(t): done 72 out of 122 progress: 59.0%
ccsd(t): done 73 out of 122 progress: 59.8%
ccsd(t): done 74 out of 122 progress: 60.7%
ccsd(t): done 75 out of 122 progress: 61.5%
ccsd(t): done 76 out of 122 progress: 62.3%
ccsd(t): done 77 out of 122 progress: 63.1%
ccsd(t): done 78 out of 122 progress: 63.9%
ccsd(t): done 79 out of 122 progress: 64.8%
ccsd(t): done 80 out of 122 progress: 65.6%
ccsd(t): done 81 out of 122 progress: 66.4%
ccsd(t): done 82 out of 122 progress: 67.2%
ccsd(t): done 83 out of 122 progress: 68.0%
ccsd(t): done 84 out of 122 progress: 68.9%
ccsd(t): done 85 out of 122 progress: 69.7%
ccsd(t): done 86 out of 122 progress: 70.5%
ccsd(t): done 87 out of 122 progress: 71.3%
ccsd(t): done 88 out of 122 progress: 72.1%
ccsd(t): done 89 out of 122 progress: 73.0%
ccsd(t): done 90 out of 122 progress: 73.8%
ccsd(t): done 91 out of 122 progress: 74.6%
ccsd(t): done 92 out of 122 progress: 75.4%
ccsd(t): done 93 out of 122 progress: 76.2%
ccsd(t): done 94 out of 122 progress: 77.0%
ccsd(t): done 95 out of 122 progress: 77.9%
ccsd(t): done 96 out of 122 progress: 78.7%
ccsd(t): done 97 out of 122 progress: 79.5%
ccsd(t): done 98 out of 122 progress: 80.3%
ccsd(t): done 99 out of 122 progress: 81.1%
ccsd(t): done 100 out of 122 progress: 82.0%
ccsd(t): done 101 out of 122 progress: 82.8%
ccsd(t): done 102 out of 122 progress: 83.6%
ccsd(t): done 103 out of 122 progress: 84.4%
ccsd(t): done 104 out of 122 progress: 85.2%
ccsd(t): done 105 out of 122 progress: 86.1%
ccsd(t): done 106 out of 122 progress: 86.9%
ccsd(t): done 107 out of 122 progress: 87.7%
ccsd(t): done 108 out of 122 progress: 88.5%
ccsd(t): done 109 out of 122 progress: 89.3%
ccsd(t): done 110 out of 122 progress: 90.2%
ccsd(t): done 111 out of 122 progress: 91.0%
ccsd(t): done 112 out of 122 progress: 91.8%
ccsd(t): done 113 out of 122 progress: 92.6%
ccsd(t): done 114 out of 122 progress: 93.4%
ccsd(t): done 115 out of 122 progress: 94.3%
ccsd(t): done 116 out of 122 progress: 95.1%
ccsd(t): done 117 out of 122 progress: 95.9%
ccsd(t): done 118 out of 122 progress: 96.7%
ccsd(t): done 119 out of 122 progress: 97.5%
ccsd(t): done 120 out of 122 progress: 98.4%
ccsd(t): done 121 out of 122 progress: 99.2%
ccsd(t): done 122 out of 122 progress: 100.0%
Time for integral evaluation pass 1 11.40
Time for triples evaluation pass 1 18.58
pseudo-e(mp4) -0.20388563014299E-01
pseudo-e(mp5) 0.23839121501395E-03
e(t) -0.20150171799285E-01
--------------
CCSD(T) Energy
--------------
Reference energy: -134.684334043864766
CCSD corr. energy: -0.654354731481166
T(CCSD) corr. energy: -0.020388563014299
Total CCSD+T(CCSD) energy: -135.359077338360237
CCSD corr. energy: -0.654354731481166
(T) corr. energy: -0.020150171799285
Total CCSD(T) energy: -135.358838947145216
routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
aoccsd 1 0.16 0.16 0.16 0.16 0.00
iterdrv 1 7.25 7.25 7.25 7.25 0.00
pampt 11 0.77 0.77 0.77 0.77 0.00
t2pm 11 0.27 0.27 0.27 0.27 0.00
sxy 11 0.85 0.17 1.59 2.70 0.00
ints 28350 3.70 3.23 3.59 4.21 0.00
f_write 90 0.07 0.05 0.06 0.07 0.00
t2eri 495 8.68 7.48 8.06 8.72 0.00
idx2 495 1.28 1.23 1.32 1.43 0.00
idx34 11 0.14 0.11 0.14 0.16 0.00
ht2pm 11 0.61 0.61 0.61 0.61 0.00
itm 11 5.02 5.02 5.02 5.02 0.00
pdiis 11 0.02 0.01 0.02 0.02 0.00
r_read 450 0.41 0.32 0.37 0.42 0.00
triples 1 0.04 0.04 0.04 0.04 0.00
rdtrpo 1 0.07 0.07 0.07 0.07 0.00
trpmos 1 11.40 11.40 11.40 11.40 0.00
trpdrv 1 1.21 1.09 1.41 1.66 0.00
dovvv 7110 13.44 12.99 13.33 13.73 0.00
doooo 7110 1.64 1.60 1.63 1.67 0.00
tengy 6399 2.28 2.02 2.20 2.40 0.00
Total 59.31 59.31 59.31 59.32 0.00
Task times cpu: 52.3s wall: 60.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 580 580 4.86e+04 3.22e+04 4.44e+05 0 0 5.46e+04
number of processes/call 1.45e+00 1.44e+00 1.04e+00 0.00e+00 0.00e+00
bytes total: 1.54e+09 2.53e+08 1.06e+09 0.00e+00 0.00e+00 4.37e+05
bytes remote: 9.95e+08 1.05e+08 8.68e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 28866496 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 42
current total bytes 0 0
maximum total bytes 8389344 193464456
maximum total K-bytes 8390 193465
maximum total M-bytes 9 194
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 58.3s wall: 70.7
