Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
This commit is contained in:
commit
6e3e153d6d
327
CC_cc-pvdz.txt
Normal file
327
CC_cc-pvdz.txt
Normal file
@ -0,0 +1,327 @@
|
||||
===============
|
||||
Cyclopentadiene
|
||||
===============
|
||||
|
||||
C 0.00000000 0.00000000 -2.33113051
|
||||
C 0.00000000 2.22209092 -0.56871188
|
||||
C 0.00000000 -2.22209092 -0.56871188
|
||||
C 0.00000000 1.38514451 1.83772922
|
||||
C 0.00000000 -1.38514451 1.83772922
|
||||
H 1.66130504 0.00000000 -3.56414299
|
||||
H -1.66130504 0.00000000 -3.56414299
|
||||
H 0.00000000 4.16550405 -1.18116624
|
||||
H 0.00000000 -4.16550405 -1.18116624
|
||||
H 0.00000000 2.54514584 3.51352303
|
||||
H 0.00000000 -2.54514584 3.51352303
|
||||
|
||||
cc-pVDZ 100 BF
|
||||
|
||||
Cfour
|
||||
HF -192.808319784581
|
||||
MP2 -193.471694583002 -0.663374798421
|
||||
CCSD -193.515557363805186 -0.707237579224683
|
||||
CC3 -193.544894006853781 -0.736574222273275
|
||||
CCSDT -193.544566492999309 -0.736246708418799
|
||||
CC4 -193.546686469127337 -0.738366684546823
|
||||
CCSDTQ
|
||||
|
||||
=====
|
||||
Furan
|
||||
=====
|
||||
|
||||
C 0.00000000 2.06365826 -0.60051250
|
||||
C 0.00000000 -2.06365826 -0.60051250
|
||||
C 0.00000000 1.35348578 1.86336416
|
||||
C 0.00000000 -1.35348578 1.86336416
|
||||
O 0.00000000 0.00000000 -2.13945332
|
||||
H 0.00000000 3.86337287 -1.53765695
|
||||
H 0.00000000 -3.86337287 -1.53765695
|
||||
H 0.00000000 2.59168789 3.47168051
|
||||
H 0.00000000 -2.59168789 3.47168051
|
||||
|
||||
cc-pVDZ 90 BF
|
||||
|
||||
Cfour
|
||||
HF -228.643312572484575
|
||||
MP2 -229.350762946309 -0.707450373824
|
||||
CCSD -229.378285257894248 -0.734972685409664
|
||||
CC3 -229.409042621239877 -0.765730048755297
|
||||
CCSDT -229.407644692870491 -0.764332120385917
|
||||
CC4 -229.410178829371802 -0.766866256888079
|
||||
CCSDTQ -229.409966781261375 -0.76665420877679
|
||||
|
||||
Dalton
|
||||
HF -228.643312572485
|
||||
MP2 -229.3507629658025451
|
||||
CC2 -229.360495928343
|
||||
CCSD -229.3782852538
|
||||
CC3 -229.4090426487
|
||||
|
||||
MRCC
|
||||
HF -228.6433125723933699
|
||||
MP2 -229.350762954683
|
||||
CCSD -229.37828519649 -0.734972624097
|
||||
CC3 -229.409042619076
|
||||
CCSDT -229.407644699645
|
||||
CC4 -229.410178825868
|
||||
|
||||
CISD -229.260645347830
|
||||
CISDT -229.27741998
|
||||
|
||||
=========
|
||||
Imidazole
|
||||
=========
|
||||
|
||||
C 0.41662795 2.06006259 0.00000000
|
||||
C -1.52618386 -1.62343163 0.00000000
|
||||
C 1.04160471 -1.93007427 0.00000000
|
||||
N -1.90345764 0.94914956 0.00000000
|
||||
N 2.24215443 0.38083431 0.00000000
|
||||
H 0.65501634 4.07748278 0.00000000
|
||||
H -3.57500545 1.84103166 0.00000000
|
||||
H -3.06363894 -2.94559167 0.00000000
|
||||
H 2.08673940 -3.67001102 0.00000000
|
||||
|
||||
cc-pVDZ 90 BF
|
||||
|
||||
Cfour
|
||||
HF -224.835356714467
|
||||
MP2 -225.555786629729 -0.720429915262
|
||||
CCSD -225.579555600773460 -0.744198886306645
|
||||
CC3 -225.611468227039040 -0.776111512572204
|
||||
CCSDT -225.609907888416501 -0.774551173949665
|
||||
CC4 -225.612560996345906 -0.777204281879068
|
||||
CCSDTQ
|
||||
|
||||
=======
|
||||
Pyrrole
|
||||
=======
|
||||
|
||||
C 0.00000000 2.11924634 0.62676569
|
||||
C 0.00000000 -2.11924634 0.62676569
|
||||
C 0.00000000 1.34568862 -1.85506908
|
||||
C 0.00000000 -1.34568862 -1.85506908
|
||||
N 0.00000000 0.00000000 2.10934391
|
||||
H 0.00000000 0.00000000 4.00257355
|
||||
H 0.00000000 3.97648410 1.44830201
|
||||
H 0.00000000 -3.97648410 1.44830201
|
||||
H 0.00000000 2.56726559 -3.47837232
|
||||
H 0.00000000 -2.56726559 -3.47837232
|
||||
|
||||
cc-pVDZ 95 BF
|
||||
|
||||
Cfour
|
||||
HF -208.828614693633
|
||||
MP2 -209.524336644342 -0.695721950709
|
||||
CCSD -209.554327546276966 -0.725712852643528
|
||||
CC3 -209.584885457786328 -0.756270764152895
|
||||
CCSDT -209.583798415096226 -0.755183721462796
|
||||
CC4 -209.586191075800997 -0.757576382167585
|
||||
CCSDTQ
|
||||
|
||||
=========
|
||||
Thiophene
|
||||
=========
|
||||
|
||||
C 0.00000000 2.33342542 -0.09858421
|
||||
C 0.00000000 -2.33342542 -0.09858421
|
||||
C 0.00000000 1.34371718 -2.48297725
|
||||
C 0.00000000 -1.34371718 -2.48297725
|
||||
S 0.00000000 0.00000000 2.17250692
|
||||
H 0.00000000 4.29028016 0.44577296
|
||||
H 0.00000000 -4.29028016 0.44577296
|
||||
H 0.00000000 2.48760051 -4.16768392
|
||||
H 0.00000000 -2.48760051 -4.16768392
|
||||
|
||||
cc-pVDZ 94 BF
|
||||
|
||||
Cfour
|
||||
HF -551.321002444800
|
||||
MP2 -551.982490121638 -0.661487676839
|
||||
CCSD -552.015457778804375 -0.694455334004781
|
||||
CC3 -552.047270750728444 -0.726268305928940
|
||||
CCSDT -552.046137469176301 -0.725135024376793
|
||||
CC4 -552.048664989321765 -0.727662544525096
|
||||
CCSDTQ
|
||||
|
||||
=======
|
||||
Benzene
|
||||
=======
|
||||
|
||||
C 0.00000000 2.63144965 0.00000000
|
||||
C -2.27890225 1.31572483 0.00000000
|
||||
C -2.27890225 -1.31572483 0.00000000
|
||||
C 0.00000000 -2.63144965 0.00000000
|
||||
C 2.27890225 -1.31572483 0.00000000
|
||||
C 2.27890225 1.31572483 0.00000000
|
||||
H -4.04725813 2.33668557 0.00000000
|
||||
H -4.04725813 -2.33668557 0.00000000
|
||||
H -0.00000000 -4.67337115 0.00000000
|
||||
H 4.04725813 -2.33668557 0.00000000
|
||||
H 4.04725813 2.33668557 0.00000000
|
||||
H 0.00000000 4.67337115 0.00000000
|
||||
|
||||
cc-pVDZ 114 BF
|
||||
|
||||
Cfour
|
||||
HF -230.722244985640
|
||||
MP2 -231.504577062867 -0.782332077228
|
||||
CCSD -231.544033762253434 -0.821788776613854
|
||||
CC3 -231.581387684239189 -0.859142698599615
|
||||
CCSDT -231.580171299040643 -0.857926313401076
|
||||
CC4 -231.582831060510870 -0.860586074871286
|
||||
CCSDTQ
|
||||
|
||||
========
|
||||
Pyrazine
|
||||
========
|
||||
|
||||
C 0.00000000 2.13188686 1.31510863
|
||||
C 0.00000000 -2.13188686 1.31510863
|
||||
C 0.00000000 2.13188686 -1.31510863
|
||||
C 0.00000000 -2.13188686 -1.31510863
|
||||
N 0.00000000 0.00000000 2.66620111
|
||||
N 0.00000000 0.00000000 -2.66620111
|
||||
H 0.00000000 3.88751412 2.35234226
|
||||
H 0.00000000 -3.88751412 2.35234226
|
||||
H 0.00000000 3.88751412 -2.35234226
|
||||
H 0.00000000 -3.88751412 -2.35234226
|
||||
|
||||
cc-pVDZ 104 BF
|
||||
|
||||
Cfour
|
||||
HF -262.703010944756
|
||||
MP2 -263.537628678036 -0.834617733280
|
||||
CCSD -263.564039462108155 -0.861028517352127
|
||||
CC3 -263.604508857029998 -0.901497912273981
|
||||
CCSDT -263.602361678440957 -0.899350733684886
|
||||
CC4 -263.605647787083853 -0.902636842327822
|
||||
CCSDTQ
|
||||
|
||||
==========
|
||||
Pyridazine
|
||||
==========
|
||||
|
||||
C 0.00000000 1.30150855 -2.31552865
|
||||
C 0.00000000 -1.30150855 -2.31552865
|
||||
C 0.00000000 2.49271907 0.03513416
|
||||
C 0.00000000 -2.49271907 0.03513416
|
||||
N 0.00000000 1.26228251 2.23104685
|
||||
N 0.00000000 -1.26228251 2.23104685
|
||||
H 0.00000000 4.52804172 0.19299731
|
||||
H 0.00000000 -4.52804172 0.19299731
|
||||
H 0.00000000 2.39011496 -4.03967703
|
||||
H 0.00000000 -2.39011496 -4.03967703
|
||||
|
||||
cc-pVDZ 104 BF
|
||||
|
||||
Cfour
|
||||
HF -262.669873445804
|
||||
MP2 -263.508614029774 -0.838740583969
|
||||
CCSD -263.534747974086542 -0.864874528282081
|
||||
CC3 -263.576087839704883 -0.906214393900430
|
||||
CCSDT -263.573862010899859 -0.903988565095408
|
||||
CC4 -263.577327205407130 -0.907453759605642
|
||||
CCSDTQ
|
||||
|
||||
========
|
||||
Pyridine
|
||||
========
|
||||
|
||||
C 0.00000000 0.00000000 -2.66451139
|
||||
C 0.00000000 2.25494985 -1.32069889
|
||||
C 0.00000000 -2.25494985 -1.32069889
|
||||
C 0.00000000 2.15398594 1.30669632
|
||||
C 0.00000000 -2.15398594 1.30669632
|
||||
N 0.00000000 0.00000000 2.62778932
|
||||
H 0.00000000 0.00000000 -4.70641516
|
||||
H 0.00000000 4.05768507 -2.27625442
|
||||
H 0.00000000 -4.05768507 -2.27625442
|
||||
H 0.00000000 3.88059079 2.40341581
|
||||
H 0.00000000 -3.88059079 2.40341581
|
||||
|
||||
cc-pVDZ 109 BF
|
||||
|
||||
Cfour
|
||||
HF -246.715184707013
|
||||
MP2 -247.522656534580 -0.807471827567
|
||||
CCSD -247.555886089592008 -0.840701382579433
|
||||
CC3 -247.594784382246985 -0.879599675234389
|
||||
CCSDT -247.593059610264277 -0.877874903251700
|
||||
CC4
|
||||
CCSDTQ
|
||||
|
||||
==========
|
||||
Pyrimidine
|
||||
==========
|
||||
|
||||
C 0.00000000 0.00000000 2.41518350
|
||||
C 0.00000000 -0.00000000 -2.60410885
|
||||
C 0.00000000 2.23272561 -1.22869402
|
||||
C 0.00000000 -2.23272561 -1.22869402
|
||||
N 0.00000000 2.26214196 1.29619742
|
||||
N 0.00000000 -2.26214196 1.29619742
|
||||
H 0.00000000 0.00000000 4.45780256
|
||||
H 0.00000000 0.00000000 -4.64120942
|
||||
H 0.00000000 4.05149341 -2.16351748
|
||||
H 0.00000000 -4.05149341 -2.16351748
|
||||
|
||||
cc-pVDZ 104 BF
|
||||
|
||||
Cfour
|
||||
HF -262.713652796899
|
||||
MP2 -263.543710290177 -0.830057493278
|
||||
CCSD -263.571629105471231 -0.857976308572695
|
||||
CC3 -263.612018090419497 -0.898365293520950
|
||||
CCSDT -263.609733227090373 -0.896080430191809
|
||||
CC4 -263.612916665641080 -0.899263868742531
|
||||
CCSDTQ
|
||||
|
||||
=========
|
||||
Tetrazine
|
||||
=========
|
||||
C 0.00000000 0.00000000 2.38208164
|
||||
C 0.00000000 0.00000000 -2.38208164
|
||||
N 2.25673244 0.00000000 1.24973261
|
||||
N -2.25673244 0.00000000 1.24973261
|
||||
N 2.25673244 0.00000000 -1.24973261
|
||||
N -2.25673244 0.00000000 -1.24973261
|
||||
H 0.00000000 0.00000000 4.41850901
|
||||
H 0.00000000 0.00000000 -4.41850901
|
||||
|
||||
cc-pVDZ 94 BF
|
||||
|
||||
Cfour
|
||||
HF -294.615743073901
|
||||
MP2 -295.511666063031 -0.895922989130
|
||||
CCSD -295.524844022789694 -0.909100948888639
|
||||
CC3 -295.570596292645462 -0.954853218744419
|
||||
CCSDT -295.567328187306430 -0.951585113405389
|
||||
CC4
|
||||
CCSDTQ
|
||||
|
||||
========
|
||||
Triazine
|
||||
========
|
||||
|
||||
C 0.00000000 -2.11414732 -1.22060353
|
||||
C 0.00000000 0.00000000 2.44120705
|
||||
C 0.00000000 2.11414732 -1.22060353
|
||||
N 0.00000000 -2.24624733 1.29687150
|
||||
N 0.00000000 2.24624733 1.29687150
|
||||
N 0.00000000 0.00000000 -2.59374300
|
||||
H 0.00000000 3.88296710 -2.24183210
|
||||
H 0.00000000 -3.88296710 -2.24183210
|
||||
H 0.00000000 0.00000000 4.48366420
|
||||
|
||||
cc-pVDZ 99 BF
|
||||
|
||||
Cfour
|
||||
HF -278.717319389695
|
||||
MP2 -279.567838672171 -0.850519282476
|
||||
CCSD -279.591139307707863 -0.873819918012385
|
||||
CC3 -279.632903200419094 -0.915583810723581
|
||||
CCSDT -279.630035882850507 -0.912716493155011
|
||||
CC4
|
||||
CCSDTQ
|
||||
|
||||
1076
Manuscript/Ec.bib
Normal file
1076
Manuscript/Ec.bib
Normal file
File diff suppressed because it is too large
Load Diff
73
Manuscript/Ec.tex
Normal file
73
Manuscript/Ec.tex
Normal file
@ -0,0 +1,73 @@
|
||||
\documentclass[aps,prb,reprint,noshowkeys,superscriptaddress]{revtex4-1}
|
||||
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts}
|
||||
\usepackage[version=4]{mhchem}
|
||||
|
||||
\newcommand{\ie}{\textit{i.e.}}
|
||||
\newcommand{\eg}{\textit{e.g.}}
|
||||
\newcommand{\alert}[1]{\textcolor{black}{#1}}
|
||||
\usepackage[normalem]{ulem}
|
||||
\newcommand{\titou}[1]{\textcolor{red}{#1}}
|
||||
\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
|
||||
\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
|
||||
\newcommand{\toto}[1]{\textcolor{green}{#1}}
|
||||
\newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}}
|
||||
\newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}}
|
||||
|
||||
\newcommand{\mc}{\multicolumn}
|
||||
\newcommand{\fnm}{\footnotemark}
|
||||
\newcommand{\fnt}{\footnotetext}
|
||||
\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
|
||||
\newcommand{\QP}{\textsc{quantum package}}
|
||||
|
||||
\usepackage[
|
||||
colorlinks=true,
|
||||
citecolor=blue,
|
||||
breaklinks=true
|
||||
]{hyperref}
|
||||
\urlstyle{same}
|
||||
|
||||
\begin{document}
|
||||
|
||||
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
|
||||
\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
|
||||
|
||||
\title{Reference correlation energies in finite Hilbert spaces: five- and six-membered rings}
|
||||
|
||||
\author{Micka\"el V\'eril}
|
||||
\affiliation{\LCPQ}
|
||||
\author{Yann Damour}
|
||||
\affiliation{\LCPQ}
|
||||
\author{Anthony Scemama}
|
||||
\affiliation{\LCPQ}
|
||||
\author{Denis Jacquemin}
|
||||
\affiliation{\CEISAM}
|
||||
\author{Pierre-Fran\c{c}ois Loos}
|
||||
\email{loos@irsamc.ups-tlse.fr}
|
||||
\affiliation{\LCPQ}
|
||||
|
||||
% Abstract
|
||||
\begin{abstract}
|
||||
\end{abstract}
|
||||
|
||||
% Title
|
||||
\maketitle
|
||||
|
||||
\section{Introduction}
|
||||
|
||||
\section{Computational details}
|
||||
|
||||
\section{Results and discussion}
|
||||
|
||||
\section{Conclusion}
|
||||
|
||||
\begin{acknowledgements}
|
||||
This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2020-18005.
|
||||
PFL and AS have received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).
|
||||
\end{acknowledgements}
|
||||
|
||||
\section*{Data availability statement}
|
||||
The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
|
||||
|
||||
\bibliography{Ec}
|
||||
|
||||
\end{document}
|
||||
@ -4350,3 +4350,229 @@ Iter Energy S^2 Residual
|
||||
7 -217.4173118941 0.003264 0.294E-08
|
||||
8 -217.4173119155 0.003264 0.102E-08
|
||||
9 -217.4173119231 0.003264 0.414E-09
|
||||
10 -217.4173119262 0.003264 0.169E-09
|
||||
11 -217.4173119274 0.003264 0.673E-10
|
||||
====== ================ =========== ===========
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 67.879211 GB ] [ VIRT MEM : 84.512684 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 233086.397569 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 25.178658 GB ] [ VIRT MEM : 36.200653 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 233090.634623 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Energy of state 1 -217.4173119274494
|
||||
* S^2 of state 1 0.3263588373208825E-02
|
||||
* Saved determinants 41833507
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 23.443043 GB ] [ VIRT MEM : 28.219784 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 233551.672890 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of generators 41656018
|
||||
|
||||
.. >>>>> [ RES MEM : 23.443043 GB ] [ VIRT MEM : 28.219784 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 233551.763394 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of selectors 41656018
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 870
|
||||
* PT2 Energy denominator -217.4173119274494
|
||||
|
||||
.. >>>>> [ RES MEM : 30.671066 GB ] [ VIRT MEM : 35.457417 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 233584.703959 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of generators 41656018
|
||||
|
||||
.. >>>>> [ RES MEM : 30.671066 GB ] [ VIRT MEM : 35.457417 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 233584.790267 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of selectors 41656018
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 870
|
||||
* Number of tasks 42476564
|
||||
* Number of fragmented tasks 11464
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 45.20599612168968
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -217.4853677195 0.190E-02 0.6199641937 0.0078838122 3112.8668
|
||||
4 -217.4857937358 0.136E-02 0.6255605610 0.0079273664 3917.4754
|
||||
5 -217.4857142827 0.965E-03 0.6257625479 0.0079157589 4816.8483
|
||||
6 -217.4857151595 0.777E-03 0.6256725196 0.0079189905 5619.1574
|
||||
7 -217.4856149736 0.659E-03 0.6254676511 0.0079010186 6447.8476
|
||||
8 -217.4853215097 0.674E-03 0.6231730188 0.0078671977 7216.2379
|
||||
9 -217.4853424356 0.592E-03 0.6227642412 0.0078783833 7946.2287
|
||||
10 -217.4855940989 0.616E-03 0.6256126525 0.0079008158 8322.0344
|
||||
11 -217.4856544044 0.559E-03 0.6266220966 0.0079055986 8439.0258
|
||||
12 -217.4857253608 0.515E-03 0.6270309359 0.0079141060 9086.5732
|
||||
13 -217.4855402436 0.467E-03 0.6252914247 0.0078959279 9277.8165
|
||||
14 -217.4856695794 0.452E-03 0.6259554818 0.0079138427 9912.5005
|
||||
15 -217.4857545984 0.429E-03 0.6264597257 0.0079262202 10473.1468
|
||||
16 -217.4857352832 0.401E-03 0.6259721834 0.0079278076 10554.5837
|
||||
17 -217.4858998754 0.412E-03 0.6272506409 0.0079477265 10677.8507
|
||||
18 -217.4860038247 0.386E-03 0.6279569904 0.0079629746 11162.4349
|
||||
19 -217.4859594149 0.368E-03 0.6277111598 0.0079567004 11916.1570
|
||||
20 -217.4860073535 0.352E-03 0.6277802630 0.0079664461 12638.4535
|
||||
21 -217.4860263942 0.337E-03 0.6280530368 0.0079674826 12851.8051
|
||||
22 -217.4859950596 0.323E-03 0.6278783110 0.0079622949 12871.0417
|
||||
23 -217.4859920018 0.308E-03 0.6276646625 0.0079643553 13308.8848
|
||||
24 -217.4860311730 0.293E-03 0.6276517040 0.0079735625 13326.4013
|
||||
25 -217.4860385852 0.281E-03 0.6279123613 0.0079725625 13520.5458
|
||||
26 -217.4860619847 0.270E-03 0.6282559865 0.0079738510 13766.9926
|
||||
27 -217.4860797327 0.261E-03 0.6280261470 0.0079797634 14264.4677
|
||||
28 -217.4861230650 0.255E-03 0.6282079006 0.0079854096 14893.4933
|
||||
29 -217.4861172806 0.250E-03 0.6285179596 0.0079800810 15458.3672
|
||||
30 -217.4861645634 0.247E-03 0.6288451800 0.0079854745 15980.5263
|
||||
31 -217.4861596355 0.238E-03 0.6291639882 0.0079812387 16117.9330
|
||||
32 -217.4862116026 0.237E-03 0.6294913198 0.0079881911 16668.0734
|
||||
33 -217.4861727079 0.221E-03 0.6289246789 0.0079861503 17186.6894
|
||||
34 -217.4861918328 0.215E-03 0.6289820809 0.0079906505 17500.3978
|
||||
35 -217.4861963005 0.206E-03 0.6288421266 0.0079928570 17698.9660
|
||||
36 -217.4861548460 0.205E-03 0.6282982365 0.0079893099 17861.7051
|
||||
37 -217.4861222017 0.197E-03 0.6278326709 0.0079877337 18156.3658
|
||||
38 -217.4861148790 0.192E-03 0.6276550067 0.0079880273 18274.8281
|
||||
39 -217.4860840693 0.190E-03 0.6272629112 0.0079853815 18548.6954
|
||||
41 -217.4860961099 0.178E-03 0.6275603745 0.0079851179 18907.6068
|
||||
42 -217.4860713068 0.176E-03 0.6272703663 0.0079829703 19396.8258
|
||||
43 -217.4860701695 0.171E-03 0.6271709526 0.0079842717 19896.7045
|
||||
44 -217.4860749680 0.166E-03 0.6271927971 0.0079851348 20134.6820
|
||||
45 -217.4860846271 0.163E-03 0.6271650428 0.0079876160 20293.5771
|
||||
46 -217.4860815853 0.164E-03 0.6272235998 0.0079865076 20329.9210
|
||||
47 -217.4860275422 0.169E-03 0.6266902223 0.0079810071 20655.7678
|
||||
48 -217.4860243537 0.165E-03 0.6266710475 0.0079802356 20851.3353
|
||||
49 -217.4860612129 0.160E-03 0.6270204113 0.0079842445 21077.6269
|
||||
51 -217.4860360789 0.153E-03 0.6265309226 0.0079843167 21261.7714
|
||||
52 -217.4860221672 0.150E-03 0.6264827709 0.0079825357 21410.8838
|
||||
53 -217.4859745181 0.155E-03 0.6258940106 0.0079789101 21609.3920
|
||||
54 -217.4859712751 0.152E-03 0.6258871404 0.0079785157 21627.6486
|
||||
55 -217.4859784029 0.149E-03 0.6259548560 0.0079793434 21803.9127
|
||||
56 -217.4859419461 0.151E-03 0.6255707314 0.0079756663 22000.2279
|
||||
58 -217.4859230561 0.145E-03 0.6253199274 0.0079743981 22128.0450
|
||||
59 -217.4859113769 0.143E-03 0.6250867909 0.0079742842 22229.7618
|
||||
60 -217.4859206177 0.141E-03 0.6250968861 0.0079758297 22390.6734
|
||||
62 -217.4859413879 0.140E-03 0.6254401179 0.0079770151 22765.9383
|
||||
64 -217.4860130540 0.150E-03 0.6261362522 0.0079846985 22947.0083
|
||||
65 -217.4859823334 0.151E-03 0.6258379992 0.0079814648 22978.7929
|
||||
67 -217.4860086565 0.148E-03 0.6261941342 0.0079830535 23252.7413
|
||||
68 -217.4859872762 0.141E-03 0.6261385027 0.0079786842 23263.3748
|
||||
69 -217.4860051823 0.140E-03 0.6263526453 0.0079801390 23341.3858
|
||||
70 -217.4860064260 0.138E-03 0.6262895771 0.0079806480 23454.1088
|
||||
71 -217.4859978852 0.137E-03 0.6263235859 0.0079789906 23623.1433
|
||||
72 -217.4860104015 0.135E-03 0.6265107669 0.0079794393 23734.0249
|
||||
73 -217.4860176036 0.134E-03 0.6264982167 0.0079806447 23769.0858
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 31.089817 GB ] [ VIRT MEM : 36.379189 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 257512.893219 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of generators 41656018
|
||||
|
||||
.. >>>>> [ RES MEM : 31.089817 GB ] [ VIRT MEM : 36.379189 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 257512.979578 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of selectors 41656018
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 870
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
* Correlation ratio 0.8995334189716244
|
||||
|
||||
Summary at N_det = 41833507
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -217.41731193
|
||||
# PT2 -0.06870568 0.00013352
|
||||
# rPT2 -0.06816170 0.00013246
|
||||
#
|
||||
# E+PT2 -217.48601760 0.00013352
|
||||
# E+rPT2 -217.48547363 0.00013246
|
||||
# ============ =============================
|
||||
|
||||
N_det = 41833507
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 3.263588373208825E-003
|
||||
E = -217.417311927449
|
||||
Variance = 0.626498216653461
|
||||
PT norm = 8.933445389600192E-002
|
||||
PT2 = -6.870567618562975E-002
|
||||
rPT2 = -6.816170186411555E-002
|
||||
E+PT2 = -217.486017603635 +/- 1.335168201144385E-004
|
||||
E+rPT2 = -217.485473629314 +/- 1.324597062678874E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 385.277019406018
|
||||
Ven = -1315.56057531265
|
||||
Vee = 439.444093821300
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 273.422150157887
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.0705 -217.47903206
|
||||
-0.0718 -217.48482525
|
||||
-0.0729 -217.48458358
|
||||
-0.0738 -217.48428220
|
||||
-0.0750 -217.48242926
|
||||
-0.0762 -217.48332595
|
||||
-0.0786 -217.48490434
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 6068482
|
||||
* Number of unique alpha determinants 6141416
|
||||
|
||||
.. >>>>> [ RES MEM : 46.204697 GB ] [ VIRT MEM : 61.476562 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 307197.609280 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 83171337
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 122.2481629587710
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -217.4165381630 0.003590 0.636E-03
|
||||
2 -217.4205580256 0.003842 0.571E-04
|
||||
3 -217.4207438425 0.003906 0.103E-04
|
||||
4 -217.4207737816 0.003917 0.127E-05
|
||||
5 -217.4207787948 0.003912 0.184E-06
|
||||
6 -217.4207798851 0.003908 0.461E-07
|
||||
7 -217.4207801708 0.003907 0.154E-07
|
||||
8 -217.4207802631 0.003906 0.531E-08
|
||||
9 -217.4207802964 0.003907 0.180E-08
|
||||
10 -217.4207803092 0.003907 0.703E-09
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
985
furan/cc-pvdz/CC/fura-gs-cc3.out
Normal file
985
furan/cc-pvdz/CC/fura-gs-cc3.out
Normal file
@ -0,0 +1,985 @@
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xjoda
|
||||
|
||||
|
||||
*************************************************************************
|
||||
<<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
|
||||
<<< CCC CCC ||| CCC CCC >>>
|
||||
<<< CCC CCC ||| CCC CCC >>>
|
||||
<<< CCC CCC ||| CCC CCC >>>
|
||||
<<< CCC CCC ||| CCC CCC >>>
|
||||
<<< CCC CCC ||| CCC CCC >>>
|
||||
<<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
|
||||
*************************************************************************
|
||||
|
||||
****************************************************************
|
||||
* CFOUR Coupled-Cluster techniques for Computational Chemistry *
|
||||
****************************************************************
|
||||
|
||||
|
||||
Department of Chemistry Institut fuer Physikalische Chemie
|
||||
University of Florida Universitaet Mainz
|
||||
Gainesville, FL 32611, USA D-55099 Mainz, Germany
|
||||
|
||||
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
|
||||
Johns Hopkins University Karlsruher Institut fuer Technologie
|
||||
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
|
||||
|
||||
Department of Chemistry Department of Physical Chemistry
|
||||
Southern Methodist University Eotvos Lorand University
|
||||
Dallas, TX 75275, USA H-1053 Budapest, Hungary
|
||||
|
||||
|
||||
Version 2.1
|
||||
|
||||
nazare075.cluster
|
||||
Thu Oct 15 11:17:22 CEST 2020
|
||||
integer*8 version is running
|
||||
|
||||
********************************************************************************
|
||||
* Input from ZMAT file *
|
||||
********************************************************************************
|
||||
Ketene -GS
|
||||
C 0.00000000 2.06365826 -0.60051250
|
||||
C 0.00000000 -2.06365826 -0.60051250
|
||||
C 0.00000000 1.35348578 1.86336416
|
||||
C 0.00000000 -1.35348578 1.86336416
|
||||
O 0.00000000 0.00000000 -2.13945332
|
||||
H 0.00000000 3.86337287 -1.53765695
|
||||
H 0.00000000 -3.86337287 -1.53765695
|
||||
H 0.00000000 2.59168789 3.47168051
|
||||
H 0.00000000 -2.59168789 3.47168051
|
||||
|
||||
*CFOUR(COORD=CARTESIAN,UNITS=BOHR
|
||||
MEMORY=100,MEM_UNIT=GB,CC_PROG=NCC
|
||||
FROZEN_CORE=1
|
||||
CALC=CC3,BASIS=PVDZ
|
||||
SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80)
|
||||
|
||||
********************************************************************************
|
||||
-------------------------------------------------------------------
|
||||
CFOUR Control Parameters
|
||||
-------------------------------------------------------------------
|
||||
External Internal Value Units
|
||||
Name Name
|
||||
-------------------------------------------------------------------
|
||||
ABCDTYPE IABCDT STANDARD [ 0] ***
|
||||
ANHARMONIC IANHAR OFF [ 0] ***
|
||||
ANH_ALGORIT IANALG STANDARD [ 0] ***
|
||||
ANH_DERIVAT IANDER SECOND [ 1] ***
|
||||
ANH_MODE ANHMOD VIBRATION [ 0] ***
|
||||
ANH_STEPSIZ ICUBST 50000 x 10-6
|
||||
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
|
||||
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
|
||||
AV_SCF IAVSCF OFF [ 0] ***
|
||||
BASIS IBASIS PVDZ [ 13] ***
|
||||
BOTHVECTORS BOTHVC OFF [ 0] ***
|
||||
BOX_POTENT IPIAB OFF [ 0] ***
|
||||
BREIT IBREIT OFF [ 0] ***
|
||||
BRUCK_CONV IBRTOL 10D- 4 ***
|
||||
BRUECKNER IBRKNR OFF [ 0] ***
|
||||
BUFFERSIZE IBUFFS 4096 ***
|
||||
CACHE_RECS ICHREC 10 ***
|
||||
CALCLEVEL ICLLVL CC3 [ 32] ***
|
||||
CCORBOPT ICCORB OFF [ 0] x 0.01
|
||||
CC_CONV ICCCNV 10D- 7 ***
|
||||
CC_EXPORDER ICCEOR 5 ***
|
||||
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
|
||||
CC_GUESS ICCGES MP2 [ 0] ***
|
||||
CC_MAXCYC ICCCYC 100 cycles
|
||||
CC_PROGRAM ICCPRO NCC [ 5] ***
|
||||
CHARGE ICHRGE 0 ***
|
||||
CHOLESKY ICHOLE OFF [ 0] ***
|
||||
CIS_CONV ICISTL 5 ***
|
||||
COMM_SIZE IPSIZE *** ***
|
||||
CONSTANT ICONST OLD [ 1] ***
|
||||
CONTINUUM ICONTU NONE [ 0] ***
|
||||
CONTRACTION ICNTYP GENERAL [ 1] ***
|
||||
COORDINATES ICOORD CARTESIAN [ 1] ***
|
||||
CPHF_CONVER ICPHFT 10D- 16 ***
|
||||
CPHF_MAXCYC ICPHFC 64 cycles
|
||||
CUBIC ICUBIC OFF [ 0] ***
|
||||
CURVILINEAR ICURVY OFF [ 0] ***
|
||||
DBOC IDBOC OFF [ 0] ***
|
||||
DCT IDCT OFF [ 0] ***
|
||||
DERIV_LEV IDRLVL ZERO [ 0] ***
|
||||
DEVMEM_SIZE IDVMEM ********* MByte
|
||||
DIAG_MRCC IEOMST 10D- 0 ***
|
||||
DIFF_TYPE IDIFTY RELAXED [ 0] ***
|
||||
DIRECT IDIRCT OFF [ 0] ***
|
||||
DROPMO IDRPMO NONE
|
||||
ECP IECP OFF [ 0] ***
|
||||
EIGENVECTOR IVEC 1 ***
|
||||
EL_ANHARM IELANH OFF [ 0] ***
|
||||
EOMFOLLOW IEOMSR ENERGY [ 0] ***
|
||||
EOMIP IEOMIP OFF [ 0] ***
|
||||
EOMLEVEL HBARFM SAME [ 0] ***
|
||||
EOM_MRCC IMRCCE NEW [ 1] ***
|
||||
EOM_NONIT EOMNON OFF [ 0] ***
|
||||
EOM_NSING IEOMSI 10D- 0 ***
|
||||
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
|
||||
EOM_NTRIP IEOMTR 10D- 0 ***
|
||||
EOM_ORDER IEXORD ENERGY [ 0] ***
|
||||
EOM_PROPSTA IEOMST 0 ***
|
||||
ESTATE_CONV IEXTOL 10D- 5 ***
|
||||
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
|
||||
ESTATE_LOCK IESLOC ON [ 1] ***
|
||||
ESTATE_MAXC IEXMXC 80 ***
|
||||
ESTATE_PROP IEXPRP OFF [ 0] ***
|
||||
EVAL_HESS IRECAL 0 # of cyc.
|
||||
EXCITATION IEXCIT 0 ***
|
||||
EXCITE IEXCIT NONE [ 0] ***
|
||||
EXTERN_POT IEXPOT OFF [ 0] ***
|
||||
FCGRADNEW IFCGNW OFF [ 0] ***
|
||||
FC_FIELD IFINFC 0 x 10-6
|
||||
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
|
||||
FD_PROJECT IFDPRJ OFF [ 1] ***
|
||||
FD_STEPSIZE IDISFD 0 10-4 bohr
|
||||
FD_USEGROUP IFDGRP FULL [ 0] ***
|
||||
FILE_RECSIZ IFLREC 4096 words
|
||||
FINITE_PERT IFIPER 0 x 10-6
|
||||
FIXGEOM IFIXGM OFF [ 0] ***
|
||||
FOCK IFOCK AO [ 1] ***
|
||||
FREQ_ALGORI IVIALG STANDARD [ 0] ***
|
||||
FROZEN_CORE IFROCO ON [ 1] ***
|
||||
GAMMA_ABCD IGABCD STORE [ 0] ***
|
||||
GAMMA_ABCI IGABCI STORE [ 0] ***
|
||||
GENBAS_1 IGNBS1 0 ***
|
||||
GENBAS_2 IGNBS2 0 ***
|
||||
GENBAS_3 IGNBS3 0 ***
|
||||
GENBAS_4 IGNBS4 0 ***
|
||||
GEO_CONV ICONTL 5 H/bohr
|
||||
GEO_MAXCYC IOPTCY 50 ***
|
||||
GEO_MAXSTEP IMXSTP 300 millibohr
|
||||
GEO_METHOD INR SINGLE_POINT[ 5] ***
|
||||
GIAO IGIAO OFF [ 1] ***
|
||||
GIMIC IGIMIC OFF [ 0] ***
|
||||
GRID IGRID OFF [ 0] ***
|
||||
GRID_ALGO IGALGO SERIAL [ 0] ***
|
||||
GUESS IGUESS MOREAD [ 0] ***
|
||||
HBAR IHBAR OFF [ 0] ***
|
||||
HESS_TYPE IHESTP SCF [ 0] ***
|
||||
HF2_FILE IHF2Fl USE [ 1] ***
|
||||
HFSTABILITY ISTABL OFF [ 0] ***
|
||||
INCORE INCORE OFF [ 0] ***
|
||||
INPUT_MRCC IMRCC ON [ 1] ***
|
||||
INTEGRALS INTTYP VMOL [ 1] ***
|
||||
JODA_PRINT IJPRNT 0 ***
|
||||
KEYWORD_OUT IDMPKW NO [ 0] ***
|
||||
LINDEP_TOL ILINDP 8 ***
|
||||
LINEQ_CONV IZTACN 10D- 7 cycles
|
||||
LINEQ_EXPOR ILMAXD 5 ***
|
||||
LINEQ_MAXCY ILMAXC 100 ***
|
||||
LINEQ_TYPE ILTYPE DIIS [ 1] ***
|
||||
LOCK_ORBOCC ILOCOC OFF [ 0] ***
|
||||
MEMORY_SIZE IMEMSZ ********* words
|
||||
MEM_UNIT IMEMU GB [ 3] ***
|
||||
MRCC IMRCCC OFF [ 0] ***
|
||||
MULTIPLICTY IMULTP 1 ***
|
||||
NACOUPLING IVCOUP OFF [ 0] ***
|
||||
NEGEVAL IDIE ABORT [ 0] ***
|
||||
NEWNORM INEWNO OFF [ 0] ***
|
||||
NON-HF INONHF OFF [ 0] ***
|
||||
NTOP_TAMP ITOPT2 15 ***
|
||||
NUC_MODEL INUCMO POINT [ 0] ***
|
||||
OCCUPATION IOCCU ESTIMATED BY SCF
|
||||
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
|
||||
OPTVIB IOPTVB OFF [ 0] ***
|
||||
ORBITALS IORBTP STANDARD [ 0] ***
|
||||
PARALLEL IPARAL ON [ 1] ***
|
||||
PARA_INT IPINTS ON [ 1] ***
|
||||
PARA_PRINT IPPRIN 0 ***
|
||||
PERT_ORB IPTORB STANDARD [ 0] ***
|
||||
POINTS IGRDFD 0 ***
|
||||
PRINT IPRNT 0 ***
|
||||
PROPS IPROPS OFF [ 0] ***
|
||||
PROP_INTEGR IINTYP INTERNAL [ 0] ***
|
||||
PSI IPSI OFF [ 0] ***
|
||||
QC_ALG IQCALG FLM [ 0] ***
|
||||
QC_LINALG IQCLIN TRIDIAG [ 2] ***
|
||||
QC_MAXCYC IQCMAX 10D-100 cycles
|
||||
QC_MAXSCFCY IQCMSC 10D- 15 cycles
|
||||
QC_RTRUST IQCRTR 10D- 0 x 10-3
|
||||
QC_SKIPSCF IQCSKI OFF [ 0] ***
|
||||
QC_START IQCSTA 10D- 1 ***
|
||||
QRHFGUESS IQGUES OFF [ 0] ***
|
||||
QUARTIC IQUART OFF [ 0] ***
|
||||
RAMAN_INT IRAMIN OFF [ 0] ***
|
||||
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
|
||||
RDO IRDOFM OFF [ 0] ***
|
||||
REDUCE_REPR REDREP Ir [ 0] ***
|
||||
REFERENCE IREFNC RHF [ 0] ***
|
||||
RELATIVIST IRELAT OFF [ 0] ***
|
||||
RELAX_DENS IRDENS OFF [ 0] ***
|
||||
RESET_FLAGS IRESET OFF [ 0] ***
|
||||
RESTART_CC ICCRES OFF [ 0] ***
|
||||
ROT_EVEC ROTVEC 0 ***
|
||||
SAVE_INTS ISVINT OFF [ 0] ***
|
||||
SCALE_ON ISTCRT 0 ***
|
||||
SCF_CONV ISCFCV 10D- 9 ***
|
||||
SCF_DAMPING IDAMP 0 x 10-3
|
||||
SCF_EXPORDE IRPPOR 6 ***
|
||||
SCF_EXPSTAR IRPPLS 8 ***
|
||||
SCF_EXTRAPO IRPP ON [ 1] ***
|
||||
SCF_MAXCYC ISCFCY 150 cycles
|
||||
SCF_NOSTOP ISCFST OFF [ 0] ***
|
||||
SCF_PRINT ISCFPR 0 ***
|
||||
SCF_PROG ISCFPR SCF [ 0] ***
|
||||
SD_FIELD IFINSD 0 x 10-6
|
||||
SOPERT IPERSO OFF [ 0] ***
|
||||
SPHERICAL IDFGHI ON [ 1] ***
|
||||
SPINORBIT ISOCAL OFF [ 0] ***
|
||||
SPINROTATIO ISRCON OFF [ 0] ***
|
||||
SPIN_FLIP ISPFLP OFF [ 0] ***
|
||||
SPIN_ORBIT ISPORB OFF [ 0] ***
|
||||
SPIN_SCAL ISCSMP OFF [ 0] ***
|
||||
STEEPSCALE ISTPSC 1000 x 10-3
|
||||
SUBGROUP ISUBGP DEFAULT [ 0] ***
|
||||
SUBGRPAXIS ISBXYZ X [ 0] ***
|
||||
SYMMETRY ISYM ON [ 0] ***
|
||||
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
|
||||
T3_EXTRAPOL IT3EXT ON [ 1] ***
|
||||
T4_EXTRAPOL IT4EXP OFF [ 0] ***
|
||||
TAMP_SUM IEVERY 5 ***
|
||||
TESTSUITE ITESTS OFF [ 0] ***
|
||||
THERMOCH ITHERM OFF [ 0] ***
|
||||
TOL_CHOLESK ITOLCH 10D- 4 ***
|
||||
TRANGRAD IRESRM OFF [ 0] ***
|
||||
TRANS_INV ITRAIN USE [ 0] ***
|
||||
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
|
||||
TRIP_ALGORI ITRALG NORMAL [ 0] ***
|
||||
UIJ_THRESHO IUIJTH 1 ***
|
||||
UNITS IUNITS BOHR [ 1] ***
|
||||
UNOS IUNOS OFF [ 0] ***
|
||||
UPDATE_HESS IHUPDT ON [ 1] ***
|
||||
VIBPHASE ISETPH STANDARD [ 0] ***
|
||||
VIBRATION IVIB NO [ 0] ***
|
||||
VIB_ALGORIT IGEALG STANDARD [ 0] ***
|
||||
VNATORB IVNORB OFF [ 0] ***
|
||||
VTRAN IVTRAN FULL/PARTIAL[ 0] ***
|
||||
XFIELD IXEFLD 0 x 10-6
|
||||
XFORM_TOL IXFTOL 10D- 11 ***
|
||||
YFIELD IYEFLD 0 x 10-6
|
||||
ZFIELD IZEFLD 0 x 10-6
|
||||
ZSCALE_EXP IZEXPS OFF [ 0] ***
|
||||
-------------------------------------------------------------------
|
||||
@GETXYZ-I, 9 atoms read from ZMAT.
|
||||
Rotational constants (in cm-1):
|
||||
0.1567470279 0.3098953647 0.3171773090
|
||||
Rotational constants (in MHz):
|
||||
4699.1583347524 9290.4306132155 9508.7378403410
|
||||
********************************************************************************
|
||||
The full molecular point group is C2v .
|
||||
The largest Abelian subgroup of the full molecular point group is C2v .
|
||||
The computational point group is C2v .
|
||||
********************************************************************************
|
||||
|
||||
|
||||
----------------------------------------------------------------
|
||||
Coordinates used in calculation (QCOMP)
|
||||
----------------------------------------------------------------
|
||||
Z-matrix Atomic Coordinates (in bohr)
|
||||
Symbol Number X Y Z
|
||||
----------------------------------------------------------------
|
||||
C 6 0.00000000 -2.06365826 0.60031230
|
||||
C 6 0.00000000 2.06365826 0.60031230
|
||||
C 6 0.00000000 -1.35348578 -1.86356436
|
||||
C 6 0.00000000 1.35348578 -1.86356436
|
||||
O 8 0.00000000 0.00000000 2.13925312
|
||||
H 1 0.00000000 -3.86337287 1.53745675
|
||||
H 1 0.00000000 3.86337287 1.53745675
|
||||
H 1 0.00000000 -2.59168789 -3.47188071
|
||||
H 1 0.00000000 2.59168789 -3.47188071
|
||||
----------------------------------------------------------------
|
||||
|
||||
Interatomic distance matrix (Angstroms)
|
||||
|
||||
C C C C O
|
||||
[ 1] [ 2] [ 3] [ 4] [ 5]
|
||||
C [ 1] 0.00000
|
||||
C [ 2] 2.18408 0.00000
|
||||
C [ 3] 1.35691 2.22931 0.00000
|
||||
C [ 4] 2.22931 1.35691 1.43247 0.00000
|
||||
O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000
|
||||
H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906
|
||||
H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906
|
||||
H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071
|
||||
H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071
|
||||
|
||||
H H H H
|
||||
[ 6] [ 7] [ 8] [ 9]
|
||||
H [ 6] 0.00000
|
||||
H [ 7] 4.08882 0.00000
|
||||
H [ 8] 2.73491 4.32378 0.00000
|
||||
H [ 9] 4.32378 2.73491 2.74292 0.00000
|
||||
rotcon2
|
||||
Rotational constants (in cm-1):
|
||||
0.1567470279 0.3098953647 0.3171773090
|
||||
Rotational constants (in MHz):
|
||||
4699.1583347524 9290.4306132155 9508.7378403410
|
||||
There are 5 frozen-core orbitals.
|
||||
There are 90 basis functions.
|
||||
@GEOPT-W, Archive file not created for single-point calculation.
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 1.28 seconds.
|
||||
--executable xjoda finished with status 0 in 1.76 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol
|
||||
SERIAL VERSION OF MOLECULE STARTED
|
||||
********************************************************************************
|
||||
INPUT FROM MOL FILE
|
||||
********************************************************************************
|
||||
INTGRL 1 0 1 0 0 0 0 0 0
|
||||
*** CFOUR Program System (Release V0.1) ***
|
||||
Ketene -GS
|
||||
5 2 X Y 0.10E-08 0 0
|
||||
9999.00 3.00
|
||||
6.00000000 1 3 1 1 1
|
||||
C #1 0.000000000000000 -2.063658260000000 0.600312302999175
|
||||
9 3
|
||||
6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004
|
||||
0.000000000000000E+000
|
||||
1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003
|
||||
0.000000000000000E+000
|
||||
228.000000000000 2.707700000000000E-002 -5.725000000000000E-003
|
||||
0.000000000000000E+000
|
||||
64.7100000000000 0.101718000000000 -2.331200000000000E-002
|
||||
0.000000000000000E+000
|
||||
21.0600000000000 0.274740000000000 -6.395500000000000E-002
|
||||
0.000000000000000E+000
|
||||
7.49500000000000 0.448564000000000 -0.149981000000000
|
||||
0.000000000000000E+000
|
||||
2.79700000000000 0.285074000000000 -0.127262000000000
|
||||
0.000000000000000E+000
|
||||
0.521500000000000 1.520400000000000E-002 0.544529000000000
|
||||
0.000000000000000E+000
|
||||
0.159600000000000 -3.191000000000000E-003 0.580496000000000
|
||||
1.00000000000000
|
||||
4 2
|
||||
9.43900000000000 3.810900000000000E-002 0.000000000000000E+000
|
||||
2.00200000000000 0.209480000000000 0.000000000000000E+000
|
||||
0.545600000000000 0.508557000000000 0.000000000000000E+000
|
||||
0.151700000000000 0.468842000000000 1.00000000000000
|
||||
1 1
|
||||
0.550000000000000 1.00000000000000
|
||||
6.00000000 1 3 1 1 1
|
||||
C #2 0.000000000000000 -1.353485780000000 -1.863564357000825
|
||||
9 3
|
||||
6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004
|
||||
0.000000000000000E+000
|
||||
1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003
|
||||
0.000000000000000E+000
|
||||
228.000000000000 2.707700000000000E-002 -5.725000000000000E-003
|
||||
0.000000000000000E+000
|
||||
64.7100000000000 0.101718000000000 -2.331200000000000E-002
|
||||
0.000000000000000E+000
|
||||
21.0600000000000 0.274740000000000 -6.395500000000000E-002
|
||||
0.000000000000000E+000
|
||||
7.49500000000000 0.448564000000000 -0.149981000000000
|
||||
0.000000000000000E+000
|
||||
2.79700000000000 0.285074000000000 -0.127262000000000
|
||||
0.000000000000000E+000
|
||||
0.521500000000000 1.520400000000000E-002 0.544529000000000
|
||||
0.000000000000000E+000
|
||||
0.159600000000000 -3.191000000000000E-003 0.580496000000000
|
||||
1.00000000000000
|
||||
4 2
|
||||
9.43900000000000 3.810900000000000E-002 0.000000000000000E+000
|
||||
2.00200000000000 0.209480000000000 0.000000000000000E+000
|
||||
0.545600000000000 0.508557000000000 0.000000000000000E+000
|
||||
0.151700000000000 0.468842000000000 1.00000000000000
|
||||
1 1
|
||||
0.550000000000000 1.00000000000000
|
||||
8.00000000 1 3 1 1 1
|
||||
O #3 0.000000000000000 0.000000000000000 2.139253122999175
|
||||
9 3
|
||||
11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004
|
||||
0.000000000000000E+000
|
||||
1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003
|
||||
0.000000000000000E+000
|
||||
400.800000000000 2.783700000000000E-002 -6.267000000000000E-003
|
||||
0.000000000000000E+000
|
||||
113.700000000000 0.104800000000000 -2.571600000000000E-002
|
||||
0.000000000000000E+000
|
||||
37.0300000000000 0.283062000000000 -7.092400000000000E-002
|
||||
0.000000000000000E+000
|
||||
13.2700000000000 0.448719000000000 -0.165411000000000
|
||||
0.000000000000000E+000
|
||||
5.02500000000000 0.270952000000000 -0.116955000000000
|
||||
0.000000000000000E+000
|
||||
1.01300000000000 1.545800000000000E-002 0.557368000000000
|
||||
0.000000000000000E+000
|
||||
0.302300000000000 -2.585000000000000E-003 0.572759000000000
|
||||
1.00000000000000
|
||||
4 2
|
||||
17.7000000000000 4.301800000000000E-002 0.000000000000000E+000
|
||||
3.85400000000000 0.228913000000000 0.000000000000000E+000
|
||||
1.04600000000000 0.508728000000000 0.000000000000000E+000
|
||||
0.275300000000000 0.460531000000000 1.00000000000000
|
||||
1 1
|
||||
1.18500000000000 1.00000000000000
|
||||
1.00000000 1 2 1 1
|
||||
H #4 0.000000000000000 -3.863372870000000 1.537456752999175
|
||||
4 2
|
||||
13.0100000000000 1.968500000000000E-002 0.000000000000000E+000
|
||||
1.96200000000000 0.137977000000000 0.000000000000000E+000
|
||||
0.444600000000000 0.478148000000000 0.000000000000000E+000
|
||||
0.122000000000000 0.501240000000000 1.00000000000000
|
||||
1 1
|
||||
0.727000000000000 1.00000000000000
|
||||
1.00000000 1 2 1 1
|
||||
H #5 0.000000000000000 -2.591687890000000 -3.471880707000825
|
||||
4 2
|
||||
13.0100000000000 1.968500000000000E-002 0.000000000000000E+000
|
||||
1.96200000000000 0.137977000000000 0.000000000000000E+000
|
||||
0.444600000000000 0.478148000000000 0.000000000000000E+000
|
||||
0.122000000000000 0.501240000000000 1.00000000000000
|
||||
1 1
|
||||
0.727000000000000 1.00000000000000
|
||||
FINISH
|
||||
|
||||
********************************************************************************
|
||||
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
|
||||
|
||||
SPHERICAL HARMONICS ARE USED.
|
||||
|
||||
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
|
||||
|
||||
NUCLEAR REPULSION ENERGY : 161.1082297788 A.U.
|
||||
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.03 SECONDS.
|
||||
@TWOEL-I, 325108 INTEGRALS OF SYMMETRY TYPE I I I I
|
||||
@TWOEL-I, 908743 INTEGRALS OF SYMMETRY TYPE I J I J
|
||||
@TWOEL-I, 490042 INTEGRALS OF SYMMETRY TYPE I I J J
|
||||
@TWOEL-I, 460725 INTEGRALS OF SYMMETRY TYPE I J K L
|
||||
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 2184618.
|
||||
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.44/ 1.44 SECONDS.
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 1.47/ 1.49 seconds.
|
||||
|
||||
Running with 20 threads/proc
|
||||
|
||||
--executable xvmol finished with status 0 in 1.98 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja
|
||||
@GETMEM-I, Allocated 95367 MB of main memory.
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.02 seconds.
|
||||
--executable xvmol2ja finished with status 0 in 0.50 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvscf
|
||||
There are 90 functions in the AO basis.
|
||||
|
||||
There are 4 irreducible representations.
|
||||
|
||||
Irrep # of functions
|
||||
1 35
|
||||
2 13
|
||||
3 31
|
||||
4 11
|
||||
|
||||
|
||||
Parameters for SCF calculation:
|
||||
SCF reference function: RHF
|
||||
Maximum number of iterations: 150
|
||||
Full symmetry point group: C2v
|
||||
Computational point group: C2v
|
||||
Initial density matrix: MOREAD
|
||||
SCF convergence tolerance: 10**(- 9)
|
||||
DIIS convergence acceleration: ON
|
||||
Latest start for DIIS: 8
|
||||
DIIS order: 6
|
||||
|
||||
Memory information: 341888 words required.
|
||||
Fock matrices are constructed from AO integral file.
|
||||
@GETMEM-I, Allocated 2 MB of main memory.
|
||||
Initialization and symmetry analysis required 0.001 seconds.
|
||||
|
||||
@INITGES-I, Occupancies from core Hamiltonian:
|
||||
|
||||
Alpha population by irrep: 9 2 6 1
|
||||
Beta population by irrep: 9 2 6 1
|
||||
|
||||
|
||||
total no. of electrons in initial guess : 0.000000000000000E+000
|
||||
--------------------------------------------------------------------
|
||||
Iteration Total Energy Largest Density Difference
|
||||
--------------------------------------------------------------------
|
||||
0 161.108229778788910 0.0000000000D+00
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
1 -196.263249175407992 0.1098182460D+02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
2 -179.889864626336106 0.1675780025D+02
|
||||
current occupation vector
|
||||
9 1 7 1
|
||||
9 1 7 1
|
||||
3 -180.580457259652945 0.1772125138D+02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
4 -162.771013663095033 0.1566999730D+02
|
||||
current occupation vector
|
||||
8 2 7 1
|
||||
8 2 7 1
|
||||
5 -169.943224465301597 0.1454729382D+02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
6 -160.269967975315780 0.1454634919D+02
|
||||
current occupation vector
|
||||
8 3 6 1
|
||||
8 3 6 1
|
||||
7 -168.828658617537684 0.1395077743D+02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
8 -160.232275948463297 0.1395068492D+02
|
||||
current occupation vector
|
||||
8 3 6 1
|
||||
8 3 6 1
|
||||
9 -209.746508446745025 0.5520995458D+01
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
10 -228.180230304181549 0.2015536648D+01
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
11 -228.454713327495682 0.6531384936D+00
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
12 -228.600329261507483 0.3196758217D+00
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
13 -228.637509917234041 0.7498321731D-01
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
14 -228.642938164599826 0.5250342791D-01
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
15 -228.643241982659248 0.9795506231D-02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
16 -228.643308522550143 0.3593200395D-02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
17 -228.643312517846056 0.1473098013D-02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
18 -228.643312570337258 0.1244041229D-03
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
19 -228.643312572356052 0.2423484470D-04
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
20 -228.643312572476049 0.5414751593D-05
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
21 -228.643312572485769 0.2003507219D-05
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
22 -228.643312572485598 0.8833300562D-06
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
23 -228.643312572484461 0.3139636784D-06
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
24 -228.643312572486110 0.4136764657D-06
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
25 -228.643312572485542 0.9839839787D-07
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
26 -228.643312572486622 0.1838835018D-07
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
27 -228.643312572484007 0.3228508794D-08
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
|
||||
SCF has converged.
|
||||
|
||||
Density matrix saved to file den.dat
|
||||
total electron number: 36.0000000000000
|
||||
E(SCF)= -228.643312572484575 0.7981584282D-09
|
||||
|
||||
Eigenvector printing suppressed.
|
||||
|
||||
@PUTMOS-I, Writing converged MOs to NEWMOS.
|
||||
@PUTMOS-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3
|
||||
@PUTMOS-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1
|
||||
@PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3
|
||||
@PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3
|
||||
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
|
||||
@PUTFOCK-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3
|
||||
@PUTFOCK-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1
|
||||
@PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3
|
||||
@PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3
|
||||
|
||||
|
||||
|
||||
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
|
||||
|
||||
MO # E(hartree) E(eV) FULLSYM COMPSYM
|
||||
---- -------------------- -------------------- ------- ---------
|
||||
1 1 -20.6219765861 -561.1525113512 A1 A1 (1)
|
||||
2 49 -11.2892088103 -307.1949892207 B2 B2 (3)
|
||||
3 2 -11.2891634657 -307.1937553315 A1 A1 (1)
|
||||
4 3 -11.2328159068 -305.6604603025 A1 A1 (1)
|
||||
5 50 -11.2318729764 -305.6348018622 B2 B2 (3)
|
||||
6 4 -1.4574476329 -39.6591663239 A1 A1 (1)
|
||||
7 5 -1.0834872588 -29.4831872086 A1 A1 (1)
|
||||
8 51 -1.0036038078 -27.3094479952 B2 B2 (3)
|
||||
9 52 -0.8050606676 -21.9068144851 B2 B2 (3)
|
||||
10 6 -0.7793049296 -21.2059652251 A1 A1 (1)
|
||||
11 7 -0.7372159421 -20.0606656495 A1 A1 (1)
|
||||
12 36 -0.6283416633 -17.0980459063 B1 B1 (2)
|
||||
13 53 -0.6064452640 -16.5022145907 B2 B2 (3)
|
||||
14 54 -0.5741889664 -15.6244761082 B2 B2 (3)
|
||||
15 8 -0.5622006055 -15.2982562239 A1 A1 (1)
|
||||
16 9 -0.5366322238 -14.6025051862 A1 A1 (1)
|
||||
17 37 -0.3944127682 -10.7325170532 B1 B1 (2)
|
||||
18 80 -0.3173264428 -8.6348914980 A2 A2 (4)
|
||||
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
19 38 0.1616454919 4.3985974562 B1 B1 (2)
|
||||
20 10 0.2028007990 5.5184902966 A1 A1 (1)
|
||||
21 55 0.2259953076 6.1496449623 B2 B2 (3)
|
||||
22 11 0.2331452351 6.3442043789 A1 A1 (1)
|
||||
23 81 0.2346526075 6.3852220682 A2 A2 (4)
|
||||
24 56 0.2409072580 6.5554197617 B2 B2 (3)
|
||||
25 12 0.3379830583 9.1969865830 A1 A1 (1)
|
||||
26 57 0.3670668300 9.9883962435 B2 B2 (3)
|
||||
27 13 0.4400792390 11.9751648999 A1 A1 (1)
|
||||
28 58 0.5035354267 13.7018955503 B2 B2 (3)
|
||||
29 14 0.5796551077 15.7732173745 A1 A1 (1)
|
||||
30 59 0.6027649445 16.4020680057 B2 B2 (3)
|
||||
31 39 0.6720867908 18.2884113425 B1 B1 (2)
|
||||
32 15 0.6949257331 18.9098905590 A1 A1 (1)
|
||||
33 60 0.7033703399 19.1396799905 B2 B2 (3)
|
||||
34 82 0.7176012567 19.5269229246 A2 A2 (4)
|
||||
35 61 0.7543801794 20.5277282917 B2 B2 (3)
|
||||
36 40 0.7622869649 20.7428828633 B1 B1 (2)
|
||||
37 16 0.7651070466 20.8196211868 A1 A1 (1)
|
||||
38 17 0.7917408050 21.5443625978 A1 A1 (1)
|
||||
39 83 0.8438632537 22.9626865338 A2 A2 (4)
|
||||
40 62 0.8844205187 24.0663058221 B2 B2 (3)
|
||||
41 18 0.9187910190 25.0015746820 A1 A1 (1)
|
||||
42 19 0.9547555380 25.9802189979 A1 A1 (1)
|
||||
43 63 0.9634112815 26.2157537519 B2 B2 (3)
|
||||
44 64 1.0592164869 28.8227459274 B2 B2 (3)
|
||||
45 41 1.0743328454 29.2340829566 B1 B1 (2)
|
||||
46 20 1.1352329173 30.8912581602 A1 A1 (1)
|
||||
47 65 1.1904894416 32.3948646279 B2 B2 (3)
|
||||
48 21 1.1908922750 32.4058262839 A1 A1 (1)
|
||||
49 42 1.2129419174 33.0058275576 B1 B1 (2)
|
||||
50 66 1.2581407748 34.2357509943 B2 B2 (3)
|
||||
51 84 1.2921641151 35.1615731515 A2 A2 (4)
|
||||
52 22 1.2994001068 35.3584744953 A1 A1 (1)
|
||||
53 43 1.3116428673 35.6916169462 B1 B1 (2)
|
||||
54 85 1.3649569984 37.1423682072 A2 A2 (4)
|
||||
55 44 1.5283489789 41.5884900335 B1 B1 (2)
|
||||
56 23 1.5439841774 42.0139454134 A1 A1 (1)
|
||||
57 67 1.5691624192 42.6990802047 B2 B2 (3)
|
||||
58 68 1.5969806595 43.4560530082 B2 B2 (3)
|
||||
59 24 1.7377154792 47.2856421455 A1 A1 (1)
|
||||
60 69 1.7438095776 47.4514709939 B2 B2 (3)
|
||||
61 86 1.7443895833 47.4672537511 A2 A2 (4)
|
||||
62 25 1.7729617500 48.2447419337 A1 A1 (1)
|
||||
63 45 1.8384391578 50.0264727818 B1 B1 (2)
|
||||
64 26 1.8727560698 50.9602834298 A1 A1 (1)
|
||||
65 46 1.9574193824 53.2640892885 B1 B1 (2)
|
||||
66 70 1.9863618073 54.0516527104 B2 B2 (3)
|
||||
67 71 2.0036624844 54.5224280672 B2 B2 (3)
|
||||
68 87 2.0489211710 55.7539795407 A2 A2 (4)
|
||||
69 27 2.0703324397 56.3366097828 A1 A1 (1)
|
||||
70 88 2.1357719213 58.1173086059 A2 A2 (4)
|
||||
71 28 2.1641427105 58.8893170284 A1 A1 (1)
|
||||
72 72 2.1880643996 59.5402592802 B2 B2 (3)
|
||||
73 47 2.1914898441 59.6334703659 B1 B1 (2)
|
||||
74 29 2.2271655184 60.6042548161 A1 A1 (1)
|
||||
75 73 2.2977715809 62.5255434529 B2 B2 (3)
|
||||
76 30 2.3793504210 64.7454165492 A1 A1 (1)
|
||||
77 89 2.5107047412 68.3197493175 A2 A2 (4)
|
||||
78 74 2.5407172731 69.1364318293 B2 B2 (3)
|
||||
79 75 2.6586433664 72.3453639681 B2 B2 (3)
|
||||
80 31 2.6718877167 72.7057610618 A1 A1 (1)
|
||||
81 32 2.8267951805 76.9210074510 A1 A1 (1)
|
||||
82 76 2.9419209269 80.0537382753 B2 B2 (3)
|
||||
83 77 2.9853767071 81.2362301695 B2 B2 (3)
|
||||
84 33 3.0013526923 81.6709588287 A1 A1 (1)
|
||||
85 48 3.2421725037 88.2239990462 B1 B1 (2)
|
||||
86 90 3.2857682253 89.4102989431 A2 A2 (4)
|
||||
87 34 3.4838249547 94.7996965407 A1 A1 (1)
|
||||
88 78 3.6959298762 100.5713648809 B2 B2 (3)
|
||||
89 79 3.7700022467 102.5869765541 B2 B2 (3)
|
||||
90 35 3.8341979240 104.3338297409 A1 A1 (1)
|
||||
|
||||
|
||||
VSCF finished.
|
||||
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 4.37/ 0.93 seconds.
|
||||
--executable xvscf finished with status 0 in 1.40 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran
|
||||
@GETMEM-I, Allocated 95367 MB of main memory.
|
||||
Full RHF integral transformation
|
||||
The following 5 MOs will be dropped:
|
||||
1 2 3 12 13
|
||||
There are 85 active molecular orbitals.
|
||||
Transformation of IIII integrals :
|
||||
1 pass through the AO integral file was required.
|
||||
325108 AO integrals were read.
|
||||
240883 MO integrals were written to HF2.
|
||||
Transformation of IIJJ integrals :
|
||||
1 pass through the AO integral file was required.
|
||||
490042 AO integrals were read.
|
||||
386877 MO integrals were written to HF2.
|
||||
Transformation of IJIJ integrals :
|
||||
1 pass through the AO integral file was required.
|
||||
908743 AO integrals were read.
|
||||
712509 MO integrals were written to HF2.
|
||||
Transformation of IJKL integrals :
|
||||
1 pass through the AO integral file was required.
|
||||
460725 AO integrals were read.
|
||||
398112 MO integrals were written to HF2.
|
||||
Summary of active molecular orbitals:
|
||||
------------------------------------------------------------------------
|
||||
|
||||
Index Eigenvalue Symmetry Index Eigenvalue Symmetry
|
||||
------------------------------------------------------------------------
|
||||
1 -1.4574476 1 44 1.2129419 2
|
||||
2 -1.0834873 1 45 1.3116429 2
|
||||
3 -0.7793049 1 46 1.5283490 2
|
||||
4 -0.7372159 1 47 1.8384392 2
|
||||
5 -0.5622006 1 48 1.9574194 2
|
||||
6 -0.5366322 1 49 2.1914898 2
|
||||
7 -0.6283417 2 50 3.2421725 2
|
||||
8 -0.3944128 2 51 0.2259953 3
|
||||
9 -1.0036038 3 52 0.2409073 3
|
||||
10 -0.8050607 3 53 0.3670668 3
|
||||
11 -0.6064453 3 54 0.5035354 3
|
||||
12 -0.5741890 3 55 0.6027649 3
|
||||
13 -0.3173264 4 56 0.7033703 3
|
||||
14 0.2028008 1 57 0.7543802 3
|
||||
15 0.2331452 1 58 0.8844205 3
|
||||
16 0.3379831 1 59 0.9634113 3
|
||||
17 0.4400792 1 60 1.0592165 3
|
||||
18 0.5796551 1 61 1.1904894 3
|
||||
19 0.6949257 1 62 1.2581408 3
|
||||
20 0.7651070 1 63 1.5691624 3
|
||||
21 0.7917408 1 64 1.5969807 3
|
||||
22 0.9187910 1 65 1.7438096 3
|
||||
23 0.9547555 1 66 1.9863618 3
|
||||
24 1.1352329 1 67 2.0036625 3
|
||||
25 1.1908923 1 68 2.1880644 3
|
||||
26 1.2994001 1 69 2.2977716 3
|
||||
27 1.5439842 1 70 2.5407173 3
|
||||
28 1.7377155 1 71 2.6586434 3
|
||||
29 1.7729618 1 72 2.9419209 3
|
||||
30 1.8727561 1 73 2.9853767 3
|
||||
31 2.0703324 1 74 3.6959299 3
|
||||
32 2.1641427 1 75 3.7700022 3
|
||||
33 2.2271655 1 76 0.2346526 4
|
||||
34 2.3793504 1 77 0.7176013 4
|
||||
35 2.6718877 1 78 0.8438633 4
|
||||
36 2.8267952 1 79 1.2921641 4
|
||||
37 3.0013527 1 80 1.3649570 4
|
||||
38 3.4838250 1 81 1.7443896 4
|
||||
39 3.8341979 1 82 2.0489212 4
|
||||
40 0.1616455 2 83 2.1357719 4
|
||||
41 0.6720868 2 84 2.5107047 4
|
||||
42 0.7622870 2 85 3.2857682 4
|
||||
43 1.0743328 2
|
||||
------------------------------------------------------------------------
|
||||
-1.45744763288719 -1.08348725881441 -0.779304929609897
|
||||
-0.737215942115339 -0.562200605497301 -0.536632223783724
|
||||
-0.628341663300699 -0.394412768193209 -1.00360380778026
|
||||
-0.805060667553655 -0.606445264032669 -0.574188966380078
|
||||
-0.317326442801090 0.202800799044599 0.233145235052782
|
||||
0.337983058334004 0.440079239041159 0.579655107669000
|
||||
0.694925733138531 0.765107046589679 0.791740804983910
|
||||
0.918791018982032 0.954755538003189 1.13523291727329
|
||||
1.19089227502871 1.29940010677049 1.54398417735024
|
||||
1.73771547923282 1.77296175003401 1.87275606979175
|
||||
2.07033243972521 2.16414271052282 2.22716551838589
|
||||
2.37935042101669 2.67188771673553 2.82679518054224
|
||||
3.00135269229820 3.48382495469438 3.83419792398046
|
||||
0.161645491943529 0.672086790797680 0.762286964920328
|
||||
1.07433284544462 1.21294191744913 1.31164286730943
|
||||
1.52834897888630 1.83843915784915 1.95741938237798
|
||||
2.19148984413109 3.24217250366571 0.225995307622873
|
||||
0.240907258015995 0.367066829963131 0.503535426659975
|
||||
0.602764944529835 0.703370339875812 0.754380179426906
|
||||
0.884420518732559 0.963411281466499 1.05921648685572
|
||||
1.19048944155892 1.25814077480321 1.56916241916196
|
||||
1.59698065950503 1.74380957764511 1.98636180732934
|
||||
2.00366248439902 2.18806439955680 2.29777158087759
|
||||
2.54071727310046 2.65864336644143 2.94192092693438
|
||||
2.98537670707142 3.69592987620463 3.77000224671010
|
||||
0.234652607487977 0.717601256707210 0.843863253708071
|
||||
1.29216411509331 1.36495699837027 1.74438958333340
|
||||
2.04892117101004 2.13577192131677 2.51070474122043
|
||||
3.28576822533544
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 6.89/ 0.47 seconds.
|
||||
--executable xvtran finished with status 0 in 0.93 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xintprc
|
||||
@GETMEM-I, Allocated 95367 MB of main memory.
|
||||
@GMOIAA-I, Processing MO integrals for spin case AA.
|
||||
@GMOIAA-I, Generation of integral list completed.
|
||||
TYPE NUMBER
|
||||
---- --------
|
||||
PPPP 894479
|
||||
PPPH 640524
|
||||
PPHH 115497
|
||||
PHPH 63721
|
||||
PHHH 22938
|
||||
HHHH 1222
|
||||
|
||||
TOTAL 1738381
|
||||
|
||||
@FORMT2-I, Second-order MP correlation energies:
|
||||
------------------------------------------------
|
||||
E(SCF) = -228.643312572485 a.u.
|
||||
E2(AA) = -0.093684343380 a.u.
|
||||
E2(AB) = -0.520081687065 a.u.
|
||||
E2(TOT) = -0.707450373824 a.u.
|
||||
Total MP2 energy = -229.350762946309 a.u.
|
||||
------------------------------------------------
|
||||
Largest T2 amplitudes for spin case AB:
|
||||
_ _ _ _ _ _
|
||||
i j a b i j a b i j a b
|
||||
-----------------------------------------------------------------------------
|
||||
[ 13 13 40 40]-0.06710 [ 8 8 40 40]-0.05436 [ 13 13 76 76]-0.05241
|
||||
[ 13 8 76 40]-0.04215 [ 8 13 40 76]-0.04215 [ 8 8 76 76]-0.03737
|
||||
[ 7 7 40 40]-0.03140 [ 13 7 40 76]-0.02053 [ 7 13 76 40]-0.02053
|
||||
[ 13 13 77 77]-0.01960 [ 13 13 40 42]-0.01810 [ 13 13 42 40]-0.01810
|
||||
[ 7 7 45 45]-0.01664 [ 13 13 41 41]-0.01633 [ 13 13 78 76]-0.01595
|
||||
-----------------------------------------------------------------------------
|
||||
Norm of T2AB vector ( 230058 symmetry allowed elements): 0.4218925855.
|
||||
-----------------------------------------------------------------------------
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 4.49/ 0.35 seconds.
|
||||
--executable xintprc finished with status 0 in 0.82 seconds (walltime).
|
||||
calling xncc
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xncc
|
||||
@GETMEM-I, Allocated 7 MB of main memory.
|
||||
|
||||
Running with 20 threads/proc
|
||||
|
||||
Using DIIS to accelerate the convergence of T1 and T2
|
||||
Using immediate high-order contributions
|
||||
Performing 3 CCSD sub-iterations
|
||||
Damping factor for T3: 0.000000
|
||||
Damping factor for T4: 0.000000
|
||||
|
||||
Transposes are coarse-threaded
|
||||
|
||||
Memory limit: 93.132 GiB
|
||||
Minimum memory requirement: 19.231 MiB
|
||||
Compromise memory amount: 55.151 MiB
|
||||
Optimal memory requirement: 437.270 MiB
|
||||
|
||||
List Location Size Cached Hunks Est. Disk I/O
|
||||
----------------- ---------- ----------- ------ ----- -------------
|
||||
|
||||
T_DIIS 70:0 8.787 MiB Yes - 158.166 MiB
|
||||
Z_DIIS 70:1 8.787 MiB Yes - 263.610 MiB
|
||||
<AI|bj> 18 1.755 MiB Yes - 274.921 MiB
|
||||
<Ab|Cd> 233 52.803 MiB Yes - 3.867 GiB
|
||||
<Ab|Ci> 30 9.615 MiB Yes - 4.648 GiB
|
||||
<Ab|Ij> 16 1.755 MiB Yes - 1.109 GiB
|
||||
<Ai|Bj> 25 1.755 MiB Yes - 236.952 MiB
|
||||
<Aj|bI> 21 1.755 MiB No - 0 B
|
||||
<Ij|Ka> 10 329.156 KiB Yes - 236.260 MiB
|
||||
<Ij|Kl> 13 60.633 KiB Yes - 4.441 MiB
|
||||
F(EA) 92:0 11.891 KiB Yes - 4.180 MiB
|
||||
F(EM) 93:0 2.250 KiB Yes - 641.250 KiB
|
||||
F(MI) 91:0 456 B Yes - 187.031 KiB
|
||||
Q(AI) 190:2 2.250 KiB Yes - 371.250 KiB
|
||||
Q(Ab,Ij) 50 1.755 MiB Yes - 974.138 MiB
|
||||
T(AI) 90:0 2.250 KiB Yes - 2.375 MiB
|
||||
T(Ab,Ij) 46 1.755 MiB Yes - 1.623 GiB
|
||||
W(Mn,Ij) 53 60.633 KiB Yes - 7.105 MiB
|
||||
W~(Ab,Ej) 130 9.615 MiB Yes - 4.731 GiB
|
||||
W~(EM,bj) 56 1.755 MiB Yes - 526.561 MiB
|
||||
W~(Em,Bj) 58 1.755 MiB Yes - 526.561 MiB
|
||||
W~(Ij,Mb) 110 329.156 KiB Yes - 106.076 MiB
|
||||
W~~(Ab,Ej) 169 9.615 MiB No - 0 B
|
||||
W~~(EM,bj) 76 1.755 MiB Yes - 105.312 MiB
|
||||
W~~(Em,Bj) 78 1.755 MiB Yes - 105.312 MiB
|
||||
W~~(Ij,Mb) 165 329.156 KiB No - 0 B
|
||||
Z(AI) 90:2 2.250 KiB Yes - 1.022 MiB
|
||||
Z(Ab,Ij) 63 1.755 MiB Yes - 816.170 MiB
|
||||
T(abc,ijk) - 319.713 MiB No 1 0 B
|
||||
Z(abc,ijk) - 319.713 MiB No 1 0 B
|
||||
|
||||
Simulation and memory analysis took 0.218 seconds
|
||||
|
||||
MP2 correlation energy: -0.707450373824291
|
||||
|
||||
Non-iterative calculation of MP2 took 0.297 cpu seconds and 0.017 walltime seconds at 0.749 Gflops/sec
|
||||
|
||||
Total MP2 energy: -229.350762946308862
|
||||
|
||||
Beginning iterative solution of CC3 equations:
|
||||
|
||||
It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s)
|
||||
-------------------------------------------------------------------------
|
||||
1 -0.764614021207282 5.85438e-03 1.35155e-02 36.566 1.844
|
||||
2 -0.765656065903802 1.47321e-03 2.82614e-03 33.172 1.662
|
||||
3 -0.765739967778334 3.65464e-04 6.09720e-04 32.510 1.629
|
||||
4 -0.765735001866212 9.77413e-05 1.29558e-04 32.852 1.645
|
||||
5 -0.765730995032383 2.29869e-05 2.68772e-05 32.871 1.646
|
||||
|
||||
A I A I A I
|
||||
-------------------------- -------------------------- --------------------------
|
||||
19 17 -0.0296954266991 31 17 0.0114114231087 25 15 0.0075106982204
|
||||
19 12 0.0284808798547 36 17 -0.0108678874992 21 14 -0.0074596432522
|
||||
34 18 0.0224725250737 25 16 -0.0102794471483 45 17 0.0074433819912
|
||||
23 18 0.0176490672721 27 16 -0.0094125348255 26 13 0.0069096616154
|
||||
51 18 0.0134527465790 53 17 0.0077124218397 49 17 0.0065786944159
|
||||
|
||||
A B I J A B I J
|
||||
------------------------------------ ------------------------------------
|
||||
19 19 18 18 -0.1045675283017 23 19 12 18 -0.0298037366898
|
||||
23 23 18 18 -0.0616675121997 19 36 18 18 -0.0267815174391
|
||||
19 19 17 17 -0.0598637352962 36 19 18 18 -0.0267815174391
|
||||
23 19 18 17 -0.0592798131708 19 23 12 18 -0.0218110842890
|
||||
19 23 17 18 -0.0592798131708 23 19 18 12 -0.0218110842890
|
||||
23 23 17 17 -0.0585654670093 39 23 17 17 -0.0204007938238
|
||||
19 19 12 12 -0.0377911957482 23 39 17 17 -0.0204007938238
|
||||
19 23 18 12 -0.0298037366898
|
||||
|
||||
It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s)
|
||||
-------------------------------------------------------------------------
|
||||
6 -0.765730202116214 3.59012e-06 5.40250e-06 31.730 1.589
|
||||
7 -0.765730083477215 6.51759e-07 1.13410e-06 32.999 1.653
|
||||
8 -0.765730055650190 1.62428e-07 2.53819e-07 31.647 1.585
|
||||
9 -0.765730048755297 3.70380e-08 5.75273e-08 32.029 1.605
|
||||
|
||||
CC3 iterations converged in 9 cycles and 14.862 seconds (1.651 s/it.) at 17.026 Gflops/sec
|
||||
|
||||
Total CC3 energy: -229.409042621239877
|
||||
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 298.95/ 15.26 seconds.
|
||||
--executable xncc finished with status 0 in 15.83 seconds (walltime).
|
||||
The final electronic energy is -229.409042621239877 a.u.
|
||||
This computation required 23.80 seconds (walltime).
|
||||
1001
furan/cc-pvdz/CC/fura-gs-cc4.out
Normal file
1001
furan/cc-pvdz/CC/fura-gs-cc4.out
Normal file
File diff suppressed because it is too large
Load Diff
1029
furan/cc-pvdz/CC/fura-gs-ccsd.out
Normal file
1029
furan/cc-pvdz/CC/fura-gs-ccsd.out
Normal file
File diff suppressed because it is too large
Load Diff
1011
furan/cc-pvdz/CC/fura-gs-ccsdt.out
Normal file
1011
furan/cc-pvdz/CC/fura-gs-ccsdt.out
Normal file
File diff suppressed because it is too large
Load Diff
1028
furan/cc-pvdz/CC/fura-gs-ccsdtq.out
Normal file
1028
furan/cc-pvdz/CC/fura-gs-ccsdtq.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,26 +0,0 @@
|
||||
Cfour
|
||||
HF -228.643312572484575
|
||||
MP2 -229.350762946309 -0.707450373824
|
||||
CCSD -229.378285257894248 -0.734972685409664
|
||||
CC3 -229.409042621239877 -0.765730048755297
|
||||
CCSDT -229.407644692870491 -0.764332120385917
|
||||
CC4 -229.410178829371802 -0.766866256888079
|
||||
CCSDTQ -229.409966781261375 -0.76665420877679
|
||||
|
||||
Dalton
|
||||
HF -228.643312572485
|
||||
MP2 -229.3507629658025451 -0.7074503933
|
||||
CC2 -229.360495928343 -0.7171833559
|
||||
CCSD -229.3782852538 -0.7349726813
|
||||
CC3 -229.4090426487 -0.7657300762
|
||||
|
||||
MRCC
|
||||
HF -228.6433125723933699
|
||||
MP2 -229.350762954683 -0.7074503823
|
||||
CCSD -229.37828519649 -0.734972624097
|
||||
CC3 -229.409042619076 -0.7657300467
|
||||
CCSDT -229.407644699645 -0.7643321273
|
||||
CC4 -229.410178825868 -0.7668662535
|
||||
|
||||
CISD -229.260645347830 -0.6173327754
|
||||
CISDT -229.27741998 -0.6341074076
|
||||
@ -4018,3 +4018,125 @@ Iter Energy S^2 Residual
|
||||
89 -229.5932737492 0.344E-03 1.0723408636 0.0202533844 57863.6245
|
||||
91 -229.5932937164 0.337E-03 1.0723997899 0.0202572053 58401.4889
|
||||
92 -229.5933275137 0.335E-03 1.0725988471 0.0202622625 59550.8759
|
||||
94 -229.5932895963 0.329E-03 1.0717614467 0.0202627483 60592.6484
|
||||
97 -229.5932543155 0.320E-03 1.0718276440 0.0202573025 62587.6969
|
||||
104 -229.5930974387 0.304E-03 1.0701064023 0.0202441570 64162.5389
|
||||
105 -229.5930624264 0.303E-03 1.0696836286 0.0202414126 64557.2191
|
||||
109 -229.5929911112 0.295E-03 1.0688737807 0.0202331719 64848.9272
|
||||
110 -229.5930015554 0.292E-03 1.0688095471 0.0202364751 65603.0269
|
||||
111 -229.5930574564 0.295E-03 1.0694200502 0.0202428055 65868.3633
|
||||
112 -229.5930889602 0.294E-03 1.0695838234 0.0202471578 66053.0479
|
||||
113 -229.5931001754 0.292E-03 1.0697781424 0.0202466421 68121.0142
|
||||
116 -229.5932131172 0.294E-03 1.0709311550 0.0202600762 68304.5601
|
||||
118 -229.5931165916 0.297E-03 1.0699880192 0.0202472013 68343.3189
|
||||
119 -229.5930881971 0.296E-03 1.0694929140 0.0202461471 68641.1378
|
||||
120 -229.5931123087 0.287E-03 1.0699371651 0.0202428183 69276.1715
|
||||
121 -229.5931099457 0.285E-03 1.0699824386 0.0202409578 69359.0295
|
||||
122 -229.5930172246 0.297E-03 1.0691103838 0.0202285153 71194.5244
|
||||
123 -229.5931324959 0.317E-03 1.0703331612 0.0202410801 72807.1707
|
||||
128 -229.5931714881 0.311E-03 1.0710402816 0.0202449912 73229.7515
|
||||
129 -229.5932061182 0.311E-03 1.0714690147 0.0202466378 73435.0964
|
||||
130 -229.5931883496 0.309E-03 1.0711911884 0.0202445849 73589.2588
|
||||
131 -229.5932040221 0.307E-03 1.0712044389 0.0202475357 74160.5929
|
||||
132 -229.5931936221 0.305E-03 1.0711364955 0.0202459136 74215.7865
|
||||
133 -229.5931862724 0.303E-03 1.0709808179 0.0202460811 74442.4799
|
||||
134 -229.5931482062 0.303E-03 1.0704543318 0.0202430361 74998.6902
|
||||
135 -229.5931248430 0.301E-03 1.0703481852 0.0202386779 75191.2029
|
||||
136 -229.5931644007 0.302E-03 1.0706194330 0.0202450850 75808.4738
|
||||
137 -229.5931401817 0.300E-03 1.0702364077 0.0202440874 76316.6385
|
||||
138 -229.5932089606 0.302E-03 1.0710654783 0.0202511508 77304.9392
|
||||
141 -229.5931825412 0.296E-03 1.0708327084 0.0202494728 77780.0351
|
||||
142 -229.5931992059 0.294E-03 1.0708084628 0.0202538914 78194.0608
|
||||
143 -229.5931841614 0.293E-03 1.0705573815 0.0202539811 79237.5683
|
||||
145 -229.5931640136 0.289E-03 1.0702751475 0.0202512933 79254.0473
|
||||
146 -229.5931739727 0.288E-03 1.0705762962 0.0202504750 79714.4618
|
||||
147 -229.5931462074 0.287E-03 1.0702481090 0.0202472199 80142.3050
|
||||
148 -229.5931716526 0.286E-03 1.0704851787 0.0202498872 80637.5013
|
||||
149 -229.5931739785 0.284E-03 1.0705459320 0.0202492323 81190.4288
|
||||
151 -229.5931597274 0.281E-03 1.0703870609 0.0202472561 83121.2068
|
||||
154 -229.5931090938 0.277E-03 1.0697289010 0.0202445576 83390.8408
|
||||
155 -229.5930988231 0.275E-03 1.0695045039 0.0202453331 84030.8974
|
||||
156 -229.5930808189 0.271E-03 1.0693595424 0.0202440996 84356.1901
|
||||
157 -229.5930886523 0.269E-03 1.0693447066 0.0202459658 84662.0666
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 23.536201 GB ] [ VIRT MEM : 27.610054 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 281339.682630 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of generators 10485644
|
||||
|
||||
.. >>>>> [ RES MEM : 23.536201 GB ] [ VIRT MEM : 27.610054 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 281339.705640 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of selectors 10485644
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 638
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
Summary at N_det = 10485760
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -229.45768991
|
||||
# PT2 -0.13539874 0.00026900
|
||||
# rPT2 -0.13271186 0.00026366
|
||||
#
|
||||
# E+PT2 -229.59308865 0.00026900
|
||||
# E+rPT2 -229.59040177 0.00026366
|
||||
# ============ =============================
|
||||
|
||||
N_det = 10485760
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 3.885695262140281E-003
|
||||
E = -229.457689910376
|
||||
Variance = 1.06934470661111
|
||||
PT norm = 0.142288319185474
|
||||
PT2 = -0.135398741913064
|
||||
rPT2 = -0.132711862094937
|
||||
E+PT2 = -229.593088652289 +/- 2.690014497441929E-004
|
||||
E+rPT2 = -229.590401772471 +/- 2.636633309688461E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 161.108229778789
|
||||
Ven = -858.365817979737
|
||||
Vee = 238.637505330097
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 229.162392960475
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1358 -229.59952563
|
||||
-0.1384 -229.63518667
|
||||
-0.1430 -229.63894032
|
||||
-0.1658 -229.61615717
|
||||
-0.2102 -229.61275472
|
||||
-0.2699 -229.61273101
|
||||
-0.3355 -229.61436759
|
||||
=========== ===================
|
||||
|
||||
Wall time: 78:10:38
|
||||
|
||||
|
||||
369
furan/cc-pvtz/furan.natorb.out
Normal file
369
furan/cc-pvtz/furan.natorb.out
Normal file
@ -0,0 +1,369 @@
|
||||
Date: 27/10/2020 16:29:59
|
||||
===============
|
||||
Quantum Package
|
||||
===============
|
||||
|
||||
Git Commit: Fixed NaN bug in DIIS
|
||||
Git Date : Wed Sep 2 18:48:45 2020 +0200
|
||||
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
|
||||
EZFIO Dir : furan
|
||||
|
||||
|
||||
Task server running : tcp://172.28.1.65:41279
|
||||
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.050090 s ] [ CPU TIME: 0.031848 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.065347 s ] [ CPU TIME: 0.032562 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.078774 s ] [ CPU TIME: 0.033794 s ] <<<<< ..
|
||||
|
||||
* mo_num 206
|
||||
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017624 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.081733 s ] [ CPU TIME: 0.034785 s ] <<<<< ..
|
||||
|
||||
Read mo_occ
|
||||
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.154746 s ] [ CPU TIME: 2.436147 s ] <<<<< ..
|
||||
|
||||
* Number of virtual MOs 0
|
||||
Virtual MOs:
|
||||
|
||||
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.186175 s ] [ CPU TIME: 4.407021 s ] <<<<< ..
|
||||
|
||||
Read mo_coef
|
||||
* mo_label Canonical
|
||||
* Number of determinants 10485760
|
||||
* Dimension of the psi arrays 10485760
|
||||
* N_int 4
|
||||
Read psi_det
|
||||
* Number of unique beta determinants 1152932
|
||||
* Number of unique alpha determinants 1052165
|
||||
Read psi_coef 10485760 1
|
||||
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 3.827347 GB ] [ VIRT MEM : 8.821079 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 264.899781 s ] [ CPU TIME: 8670.624614 s ] <<<<< ..
|
||||
|
||||
* Number of active MOs 201
|
||||
* Number of core MOs 5
|
||||
* Number of inactive MOs 0
|
||||
Core MOs:
|
||||
1 2 3 4 5
|
||||
Active MOs:
|
||||
6 7 8 9 10 11
|
||||
12 13 14 15 16 17
|
||||
18 19 20 21 22 23
|
||||
24 25 26 27 28 29
|
||||
30 31 32 33 34 35
|
||||
36 37 38 39 40 41
|
||||
42 43 44 45 46 47
|
||||
48 49 50 51 52 53
|
||||
54 55 56 57 58 59
|
||||
60 61 62 63 64 65
|
||||
66 67 68 69 70 71
|
||||
72 73 74 75 76 77
|
||||
78 79 80 81 82 83
|
||||
84 85 86 87 88 89
|
||||
90 91 92 93 94 95
|
||||
96 97 98 99 100 101
|
||||
102 103 104 105 106 107
|
||||
108 109 110 111 112 113
|
||||
114 115 116 117 118 119
|
||||
120 121 122 123 124 125
|
||||
126 127 128 129 130 131
|
||||
132 133 134 135 136 137
|
||||
138 139 140 141 142 143
|
||||
144 145 146 147 148 149
|
||||
150 151 152 153 154 155
|
||||
156 157 158 159 160 161
|
||||
162 163 164 165 166 167
|
||||
168 169 170 171 172 173
|
||||
174 175 176 177 178 179
|
||||
180 181 182 183 184 185
|
||||
186 187 188 189 190 191
|
||||
192 193 194 195 196 197
|
||||
198 199 200 201 202 203
|
||||
204 205 206
|
||||
Core, Inactive and Active MOs:
|
||||
1 2 3 4 5 6
|
||||
7 8 9 10 11 12
|
||||
13 14 15 16 17 18
|
||||
19 20 21 22 23 24
|
||||
25 26 27 28 29 30
|
||||
31 32 33 34 35 36
|
||||
37 38 39 40 41 42
|
||||
43 44 45 46 47 48
|
||||
49 50 51 52 53 54
|
||||
55 56 57 58 59 60
|
||||
61 62 63 64 65 66
|
||||
67 68 69 70 71 72
|
||||
73 74 75 76 77 78
|
||||
79 80 81 82 83 84
|
||||
85 86 87 88 89 90
|
||||
91 92 93 94 95 96
|
||||
97 98 99 100 101 102
|
||||
103 104 105 106 107 108
|
||||
109 110 111 112 113 114
|
||||
115 116 117 118 119 120
|
||||
121 122 123 124 125 126
|
||||
127 128 129 130 131 132
|
||||
133 134 135 136 137 138
|
||||
139 140 141 142 143 144
|
||||
145 146 147 148 149 150
|
||||
151 152 153 154 155 156
|
||||
157 158 159 160 161 162
|
||||
163 164 165 166 167 168
|
||||
169 170 171 172 173 174
|
||||
175 176 177 178 179 180
|
||||
181 182 183 184 185 186
|
||||
187 188 189 190 191 192
|
||||
193 194 195 196 197 198
|
||||
199 200 201 202 203 204
|
||||
205 206
|
||||
|
||||
.. >>>>> [ RES MEM : 3.827652 GB ] [ VIRT MEM : 8.821079 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 264.920861 s ] [ CPU TIME: 8672.120888 s ] <<<<< ..
|
||||
|
||||
MOs are now **Natural**
|
||||
|
||||
Eigenvalues
|
||||
-----------
|
||||
|
||||
======== ================ ================
|
||||
MO Eigenvalue Cumulative
|
||||
======== ================ ================
|
||||
1 2.0000000000 2.0000000000
|
||||
2 2.0000000000 4.0000000000
|
||||
3 2.0000000000 6.0000000000
|
||||
4 2.0000000000 8.0000000000
|
||||
5 2.0000000000 10.0000000000
|
||||
6 1.9881093714 11.9881093714
|
||||
7 1.9850993704 13.9732087418
|
||||
8 1.9835069109 15.9567156527
|
||||
9 1.9797901650 17.9365058177
|
||||
10 1.9796062349 19.9161120526
|
||||
11 1.9786801155 21.8947921680
|
||||
12 1.9747772950 23.8695694630
|
||||
13 1.9745448275 25.8441142905
|
||||
14 1.9735545614 27.8176688519
|
||||
15 1.9713025120 29.7889713639
|
||||
16 1.9706361662 31.7596075301
|
||||
17 1.9594889560 33.7190964861
|
||||
18 1.9444039067 35.6635003928
|
||||
19 0.0479886536 35.7114890464
|
||||
20 0.0276451029 35.7391341493
|
||||
21 0.0196879617 35.7588221110
|
||||
22 0.0185365919 35.7773587029
|
||||
23 0.0140560795 35.7914147824
|
||||
24 0.0131988032 35.8046135855
|
||||
25 0.0118043868 35.8164179723
|
||||
26 0.0114340053 35.8278519776
|
||||
27 0.0104142692 35.8382662468
|
||||
28 0.0095880509 35.8478542978
|
||||
29 0.0084560263 35.8563103240
|
||||
30 0.0082166703 35.8645269943
|
||||
31 0.0075032098 35.8720302042
|
||||
32 0.0064029766 35.8784331808
|
||||
33 0.0057386479 35.8841718287
|
||||
34 0.0056880888 35.8898599175
|
||||
35 0.0056879492 35.8955478667
|
||||
36 0.0054038414 35.9009517081
|
||||
37 0.0053839264 35.9063356345
|
||||
38 0.0052523947 35.9115880292
|
||||
39 0.0049784075 35.9165664368
|
||||
40 0.0048668583 35.9214332950
|
||||
41 0.0045995085 35.9260328036
|
||||
42 0.0043696700 35.9304024736
|
||||
43 0.0037670838 35.9341695574
|
||||
44 0.0035574673 35.9377270247
|
||||
45 0.0031934855 35.9409205102
|
||||
46 0.0028691321 35.9437896423
|
||||
47 0.0026282936 35.9464179359
|
||||
48 0.0024774462 35.9488953820
|
||||
49 0.0024695569 35.9513649390
|
||||
50 0.0023981362 35.9537630752
|
||||
51 0.0021877971 35.9559508723
|
||||
52 0.0021610631 35.9581119354
|
||||
53 0.0018729651 35.9599849005
|
||||
54 0.0018286444 35.9618135450
|
||||
55 0.0017139438 35.9635274888
|
||||
56 0.0014560588 35.9649835475
|
||||
57 0.0013254656 35.9663090132
|
||||
58 0.0012890392 35.9675980524
|
||||
59 0.0012873269 35.9688853793
|
||||
60 0.0011226789 35.9700080581
|
||||
61 0.0011011542 35.9711092123
|
||||
62 0.0010803438 35.9721895562
|
||||
63 0.0010470413 35.9732365974
|
||||
64 0.0009992721 35.9742358696
|
||||
65 0.0009834747 35.9752193442
|
||||
66 0.0009724616 35.9761918059
|
||||
67 0.0009224900 35.9771142958
|
||||
68 0.0008763677 35.9779906636
|
||||
69 0.0007996581 35.9787903216
|
||||
70 0.0007216672 35.9795119888
|
||||
71 0.0006813152 35.9801933040
|
||||
72 0.0006621076 35.9808554116
|
||||
73 0.0006451966 35.9815006082
|
||||
74 0.0005639960 35.9820646042
|
||||
75 0.0005474465 35.9826120507
|
||||
76 0.0005315088 35.9831435594
|
||||
77 0.0005285737 35.9836721332
|
||||
78 0.0005094481 35.9841815813
|
||||
79 0.0005042781 35.9846858594
|
||||
80 0.0004703166 35.9851561760
|
||||
81 0.0004338478 35.9855900238
|
||||
82 0.0004190848 35.9860091085
|
||||
83 0.0004096964 35.9864188050
|
||||
84 0.0004013001 35.9868201050
|
||||
85 0.0003727981 35.9871929031
|
||||
86 0.0003727961 35.9875656991
|
||||
87 0.0003489820 35.9879146812
|
||||
88 0.0003401766 35.9882548578
|
||||
89 0.0003388421 35.9885936999
|
||||
90 0.0003360155 35.9889297154
|
||||
91 0.0003299120 35.9892596274
|
||||
92 0.0003263634 35.9895859908
|
||||
93 0.0003127846 35.9898987754
|
||||
94 0.0003071382 35.9902059136
|
||||
95 0.0003048517 35.9905107653
|
||||
96 0.0002917660 35.9908025313
|
||||
97 0.0002915579 35.9910940891
|
||||
98 0.0002899037 35.9913839928
|
||||
99 0.0002759210 35.9916599138
|
||||
100 0.0002741472 35.9919340610
|
||||
101 0.0002689332 35.9922029942
|
||||
102 0.0002624715 35.9924654657
|
||||
103 0.0002484800 35.9927139457
|
||||
104 0.0002275804 35.9929415261
|
||||
105 0.0002209952 35.9931625213
|
||||
106 0.0002112727 35.9933737940
|
||||
107 0.0002092353 35.9935830293
|
||||
108 0.0002052705 35.9937882999
|
||||
109 0.0001923053 35.9939806051
|
||||
110 0.0001889207 35.9941695259
|
||||
111 0.0001885978 35.9943581237
|
||||
112 0.0001881830 35.9945463067
|
||||
113 0.0001783550 35.9947246617
|
||||
114 0.0001750368 35.9948996984
|
||||
115 0.0001719309 35.9950716294
|
||||
116 0.0001665082 35.9952381376
|
||||
117 0.0001655235 35.9954036611
|
||||
118 0.0001642167 35.9955678778
|
||||
119 0.0001565662 35.9957244440
|
||||
120 0.0001503911 35.9958748351
|
||||
121 0.0001499119 35.9960247470
|
||||
122 0.0001430900 35.9961678370
|
||||
123 0.0001335052 35.9963013422
|
||||
124 0.0001310143 35.9964323565
|
||||
125 0.0001306707 35.9965630272
|
||||
126 0.0001298396 35.9966928668
|
||||
127 0.0001282995 35.9968211663
|
||||
128 0.0001200133 35.9969411796
|
||||
129 0.0001085329 35.9970497125
|
||||
130 0.0001084295 35.9971581420
|
||||
131 0.0001051972 35.9972633392
|
||||
132 0.0000988734 35.9973622126
|
||||
133 0.0000972014 35.9974594140
|
||||
134 0.0000937738 35.9975531878
|
||||
135 0.0000854249 35.9976386128
|
||||
136 0.0000818294 35.9977204422
|
||||
137 0.0000781751 35.9977986173
|
||||
138 0.0000773244 35.9978759417
|
||||
139 0.0000745053 35.9979504470
|
||||
140 0.0000742639 35.9980247109
|
||||
141 0.0000675879 35.9980922988
|
||||
142 0.0000651503 35.9981574490
|
||||
143 0.0000626635 35.9982201125
|
||||
144 0.0000607231 35.9982808356
|
||||
145 0.0000601848 35.9983410204
|
||||
146 0.0000574133 35.9983984336
|
||||
147 0.0000572633 35.9984556969
|
||||
148 0.0000561256 35.9985118225
|
||||
149 0.0000532261 35.9985650487
|
||||
150 0.0000523152 35.9986173638
|
||||
151 0.0000517666 35.9986691305
|
||||
152 0.0000508821 35.9987200126
|
||||
153 0.0000477483 35.9987677608
|
||||
154 0.0000475467 35.9988153076
|
||||
155 0.0000440180 35.9988593255
|
||||
156 0.0000439169 35.9989032424
|
||||
157 0.0000438124 35.9989470548
|
||||
158 0.0000402577 35.9989873125
|
||||
159 0.0000381267 35.9990254392
|
||||
160 0.0000377450 35.9990631842
|
||||
161 0.0000370760 35.9991002601
|
||||
162 0.0000370295 35.9991372896
|
||||
163 0.0000359092 35.9991731988
|
||||
164 0.0000358067 35.9992090055
|
||||
165 0.0000351280 35.9992441335
|
||||
166 0.0000346583 35.9992787918
|
||||
167 0.0000341951 35.9993129869
|
||||
168 0.0000331527 35.9993461396
|
||||
169 0.0000331300 35.9993792696
|
||||
170 0.0000326214 35.9994118910
|
||||
171 0.0000312586 35.9994431496
|
||||
172 0.0000308896 35.9994740391
|
||||
173 0.0000288430 35.9995028821
|
||||
174 0.0000277974 35.9995306795
|
||||
175 0.0000272993 35.9995579789
|
||||
176 0.0000271911 35.9995851700
|
||||
177 0.0000255205 35.9996106905
|
||||
178 0.0000246076 35.9996352981
|
||||
179 0.0000244977 35.9996597957
|
||||
180 0.0000233289 35.9996831246
|
||||
181 0.0000219873 35.9997051119
|
||||
182 0.0000214427 35.9997265546
|
||||
183 0.0000200285 35.9997465831
|
||||
184 0.0000199680 35.9997665511
|
||||
185 0.0000188956 35.9997854467
|
||||
186 0.0000176171 35.9998030638
|
||||
187 0.0000169105 35.9998199743
|
||||
188 0.0000155612 35.9998355355
|
||||
189 0.0000149994 35.9998505349
|
||||
190 0.0000147668 35.9998653017
|
||||
191 0.0000137114 35.9998790131
|
||||
192 0.0000121805 35.9998911936
|
||||
193 0.0000120527 35.9999032462
|
||||
194 0.0000120278 35.9999152740
|
||||
195 0.0000111637 35.9999264377
|
||||
196 0.0000111035 35.9999375412
|
||||
197 0.0000088774 35.9999464185
|
||||
198 0.0000086580 35.9999550766
|
||||
199 0.0000083560 35.9999634326
|
||||
200 0.0000083430 35.9999717755
|
||||
201 0.0000075515 35.9999793270
|
||||
202 0.0000063448 35.9999856717
|
||||
203 0.0000039911 35.9999896628
|
||||
204 0.0000038722 35.9999935350
|
||||
205 0.0000036403 35.9999971753
|
||||
206 0.0000028247 36.0000000000
|
||||
======== ================ ================
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 3.833748 GB ] [ VIRT MEM : 8.927223 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 264.974530 s ] [ CPU TIME: 8675.916461 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 3.833748 GB ] [ VIRT MEM : 8.927223 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 264.975583 s ] [ CPU TIME: 8675.991119 s ] <<<<< ..
|
||||
|
||||
* Saved determinants 1
|
||||
Wall time: 0:04:30
|
||||
|
||||
4568
furan/cc-pvtz/furan.nofci.out
Normal file
4568
furan/cc-pvtz/furan.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user