Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
This commit is contained in:
2487
commit
2f6cc68cb2
BIN
Manuscript/mol.png
Normal file
BIN
Manuscript/mol.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 403 KiB |
17
cyclopentadiene/cc-pvdz/run_restart.sh
Normal file
17
cyclopentadiene/cc-pvdz/run_restart.sh
Normal file
@ -0,0 +1,17 @@
|
||||
#!/bin/bash -x
|
||||
#SBATCH -N 1 # 1 noeud
|
||||
#SBATCH -n 1 # 1 processus
|
||||
#SBATCH -c 36 # 36 coeurs
|
||||
|
||||
INPUT=$1
|
||||
source ~/tmpdir/qp2/quantum_package.rc
|
||||
|
||||
set -e
|
||||
|
||||
cp -r ${INPUT}.localized ${INPUT}.restart
|
||||
qp set_file ${INPUT}.restart
|
||||
qp set determinants n_states 1
|
||||
qp set determinants read_wf True
|
||||
qp set determinants s2_eig False
|
||||
qp set determinants n_det_max 1e8
|
||||
qp run fci > ${INPUT}.restart.nofci.out
|
||||
17
imidazole/cc-pvdz/run_restart.sh
Normal file
17
imidazole/cc-pvdz/run_restart.sh
Normal file
@ -0,0 +1,17 @@
|
||||
#!/bin/bash -x
|
||||
#SBATCH -N 1 # 1 noeud
|
||||
#SBATCH -n 1 # 1 processus
|
||||
#SBATCH -c 36 # 36 coeurs
|
||||
|
||||
INPUT=$1
|
||||
source ~/tmpdir/qp2/quantum_package.rc
|
||||
|
||||
set -e
|
||||
|
||||
cp -r ${INPUT}.localized ${INPUT}.restart
|
||||
qp set_file ${INPUT}.restart
|
||||
qp set determinants n_states 1
|
||||
qp set determinants read_wf True
|
||||
qp set determinants s2_eig False
|
||||
qp set determinants n_det_max 1e8
|
||||
qp run fci > ${INPUT}.restart.nofci.out
|
||||
@ -1,985 +0,0 @@
|
||||
--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).
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
BIN
output/cycle_5.tgz
Normal file
BIN
output/cycle_5.tgz
Normal file
Binary file not shown.
BIN
output/cycle_6.tgz
Normal file
BIN
output/cycle_6.tgz
Normal file
Binary file not shown.
@ -4764,3 +4764,9 @@ Davidson Diagonalization
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -263.4391144260 0.005038 0.111E-02
|
||||
2 -263.4488275407 0.006861 0.189E-03
|
||||
3 -263.4491576244 0.007125 0.257E-04
|
||||
4 -263.4492127027 0.007236 0.136E-05
|
||||
5 -263.4492200892 0.007245 0.259E-06
|
||||
6 -263.4492218088 0.007246 0.754E-07
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -4364,3 +4364,406 @@ Iter Energy S^2 Residual
|
||||
109 -263.5095141850 0.202E-03 0.7125876422 0.0114182406 16429.6139
|
||||
110 -263.5095131002 0.200E-03 0.7125886844 0.0114180135 16569.2009
|
||||
111 -263.5095220749 0.198E-03 0.7126829973 0.0114188873 16585.1549
|
||||
113 -263.5095485266 0.190E-03 0.7129150187 0.0114214818 16727.7012
|
||||
114 -263.5095355029 0.189E-03 0.7127960975 0.0114199393 16730.1579
|
||||
115 -263.5095226570 0.188E-03 0.7126670163 0.0114185283 16820.5759
|
||||
117 -263.5095263266 0.185E-03 0.7127426091 0.0114184389 16857.2269
|
||||
118 -263.5095151728 0.183E-03 0.7125929427 0.0114178819 16882.1719
|
||||
119 -263.5095267740 0.182E-03 0.7127053561 0.0114189395 16913.8850
|
||||
120 -263.5095625273 0.183E-03 0.7130980975 0.0114224096 17030.6498
|
||||
122 -263.5095856948 0.181E-03 0.7133483414 0.0114245345 17092.6569
|
||||
123 -263.5096231231 0.183E-03 0.7137571521 0.0114280135 17200.9879
|
||||
124 -263.5095949056 0.184E-03 0.7134595071 0.0114254742 17288.1853
|
||||
125 -263.5095789088 0.183E-03 0.7132282101 0.0114246992 17378.7528
|
||||
126 -263.5095888873 0.182E-03 0.7133466384 0.0114255537 17482.7595
|
||||
127 -263.5096167438 0.183E-03 0.7136738556 0.0114276423 17491.9026
|
||||
128 -263.5095983178 0.177E-03 0.7134643391 0.0114262130 17597.5979
|
||||
129 -263.5095761667 0.177E-03 0.7132587629 0.0114237502 17655.5833
|
||||
132 -263.5095611896 0.174E-03 0.7131296258 0.0114219242 17674.8260
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 27.926861 GB ] [ VIRT MEM : 45.728710 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 100763.351627 s ] [ CPU TIME: 6911758.138531 s ] <<<<< ..
|
||||
|
||||
* Number of generators 20965628
|
||||
|
||||
.. >>>>> [ RES MEM : 27.926861 GB ] [ VIRT MEM : 45.728710 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 100763.396323 s ] [ CPU TIME: 6911758.183063 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 20965628
|
||||
* 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 0.8951461606777359
|
||||
|
||||
Summary at N_det = 20971520
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -263.42060283
|
||||
# PT2 -0.08894170 0.00017327
|
||||
# rPT2 -0.08793744 0.00017131
|
||||
#
|
||||
# E+PT2 -263.50954453 0.00017327
|
||||
# E+rPT2 -263.50854027 0.00017131
|
||||
# ============ =============================
|
||||
|
||||
N_det = 20971520
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 5.629016967669185E-003
|
||||
E = -263.420602832942
|
||||
Variance = 0.712958833564738
|
||||
PT norm = 0.106865250540674
|
||||
PT2 = -8.894169781412056E-002
|
||||
rPT2 = -8.793743630683427E-002
|
||||
E+PT2 = -263.509544530756 +/- 1.732713906494120E-004
|
||||
E+rPT2 = -263.508540269248 +/- 1.713149428614821E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 208.270293020158
|
||||
Ven = -1030.45054903357
|
||||
Vee = 295.626396787164
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 263.133256393305
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.0896 -263.57646427
|
||||
-0.0911 -263.56866847
|
||||
-0.0924 -263.56666563
|
||||
-0.0933 -263.57380452
|
||||
-0.0957 -263.57736905
|
||||
-0.0997 -263.57999876
|
||||
-0.1067 -263.58073442
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 3411277
|
||||
* Number of unique alpha determinants 3431596
|
||||
|
||||
.. >>>>> [ RES MEM : 33.106037 GB ] [ VIRT MEM : 53.259392 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 118403.081034 s ] [ CPU TIME: 8106005.977912 s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 41943017
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 65.76256126537919
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -263.4206028330 0.005629 0.584E-03
|
||||
2 -263.4255784713 0.006791 0.574E-04
|
||||
3 -263.4257278046 0.006964 0.114E-04
|
||||
4 -263.4257468049 0.007017 0.635E-06
|
||||
5 -263.4257495255 0.007023 0.818E-07
|
||||
6 -263.4257500115 0.007023 0.212E-07
|
||||
7 -263.4257501261 0.007024 0.497E-08
|
||||
8 -263.4257501547 0.007024 0.119E-08
|
||||
9 -263.4257501617 0.007024 0.287E-09
|
||||
10 -263.4257501633 0.007024 0.639E-10
|
||||
====== ================ =========== ===========
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 73.684834 GB ] [ VIRT MEM : 101.304886 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 292468.221546 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 32.747620 GB ] [ VIRT MEM : 52.867367 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 292472.060286 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Energy of state 1 -263.4257501632615
|
||||
* S^2 of state 1 0.7023717824585564E-02
|
||||
* Saved determinants 41943017
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 30.410011 GB ] [ VIRT MEM : 45.595375 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 293033.196571 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of generators 41930025
|
||||
|
||||
.. >>>>> [ RES MEM : 30.410011 GB ] [ VIRT MEM : 45.595375 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 293033.286989 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of selectors 41930025
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 870
|
||||
* PT2 Energy denominator -263.4257501632615
|
||||
|
||||
.. >>>>> [ RES MEM : 36.974392 GB ] [ VIRT MEM : 51.223640 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 293066.020181 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of generators 41930025
|
||||
|
||||
.. >>>>> [ RES MEM : 36.974392 GB ] [ VIRT MEM : 51.223640 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 293066.106775 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of selectors 41930025
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 870
|
||||
* Number of tasks 42625545
|
||||
* Number of fragmented tasks 11384
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 36.89311330672354
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -263.5117026738 0.102E-02 0.6902979125 0.0110137022 4922.0038
|
||||
4 -263.5119419145 0.703E-03 0.6915838950 0.0110479402 5926.3245
|
||||
5 -263.5109543034 0.113E-02 0.6832241325 0.0109192397 6783.5694
|
||||
6 -263.5116822038 0.111E-02 0.6912964745 0.0109865292 7717.4972
|
||||
7 -263.5121823263 0.106E-02 0.6967046149 0.0110313090 8353.0477
|
||||
8 -263.5114826024 0.107E-02 0.6890834109 0.0109704715 9286.4257
|
||||
9 -263.5118125879 0.976E-03 0.6923998134 0.0110046875 10130.5937
|
||||
10 -263.5121298342 0.892E-03 0.6960030209 0.0110323363 10610.1480
|
||||
12 -263.5120421640 0.783E-03 0.6945564693 0.0110316463 11044.5035
|
||||
13 -263.5120630948 0.719E-03 0.6947629138 0.0110354857 11344.2167
|
||||
14 -263.5120819831 0.665E-03 0.6941644876 0.0110479330 11930.2497
|
||||
15 -263.5121562215 0.613E-03 0.6937486206 0.0110735374 12338.2884
|
||||
16 -263.5122229868 0.577E-03 0.6944662806 0.0110790368 12705.3877
|
||||
18 -263.5123127006 0.520E-03 0.6955876849 0.0110827904 13089.9579
|
||||
19 -263.5121983489 0.490E-03 0.6937378212 0.0110851025 13771.9715
|
||||
20 -263.5121502007 0.467E-03 0.6936585144 0.0110744704 14468.0537
|
||||
21 -263.5120217269 0.463E-03 0.6922351879 0.0110622690 14955.1485
|
||||
23 -263.5120054817 0.441E-03 0.6912994904 0.0110737025 15048.6304
|
||||
24 -263.5120233540 0.422E-03 0.6916217506 0.0110727343 15276.4508
|
||||
25 -263.5119916870 0.395E-03 0.6916433903 0.0110640718 15478.0708
|
||||
26 -263.5119067661 0.389E-03 0.6914066405 0.0110477742 16089.6190
|
||||
27 -263.5119113053 0.374E-03 0.6916714086 0.0110446223 16213.5370
|
||||
28 -263.5118901104 0.340E-03 0.6916417334 0.0110388532 16682.4305
|
||||
29 -263.5120576585 0.369E-03 0.6932748895 0.0110568693 17181.7749
|
||||
30 -263.5122384978 0.364E-03 0.6951880689 0.0110742159 17635.3364
|
||||
31 -263.5121396491 0.366E-03 0.6946872170 0.0110575440 17935.9547
|
||||
32 -263.5120600641 0.363E-03 0.6940792436 0.0110463379 18323.6659
|
||||
33 -263.5121481581 0.353E-03 0.6948998158 0.0110560965 18497.8810
|
||||
34 -263.5120839508 0.349E-03 0.6941452290 0.0110513399 19076.2315
|
||||
35 -263.5120317285 0.338E-03 0.6933683710 0.0110501310 19718.4959
|
||||
37 -263.5120621488 0.329E-03 0.6939680540 0.0110488959 19823.6139
|
||||
39 -263.5119216993 0.327E-03 0.6925263639 0.0110347202 19871.3894
|
||||
40 -263.5119369320 0.318E-03 0.6929943718 0.0110323443 20062.8998
|
||||
41 -263.5119286410 0.310E-03 0.6928907914 0.0110326439 20494.9282
|
||||
42 -263.5119477052 0.303E-03 0.6930957185 0.0110349225 20802.8191
|
||||
43 -263.5119579542 0.295E-03 0.6934076833 0.0110330657 21264.3547
|
||||
44 -263.5120186514 0.295E-03 0.6940852604 0.0110386786 21629.2109
|
||||
46 -263.5119914232 0.299E-03 0.6938408431 0.0110358931 21760.7208
|
||||
47 -263.5121334799 0.326E-03 0.6952578225 0.0110502645 21975.0359
|
||||
48 -263.5121964192 0.325E-03 0.6957119915 0.0110592136 22089.7829
|
||||
49 -263.5121595278 0.327E-03 0.6954813374 0.0110540657 22317.1095
|
||||
50 -263.5122105411 0.325E-03 0.6958900490 0.0110606859 22612.3358
|
||||
51 -263.5121857717 0.319E-03 0.6957504150 0.0110565725 22711.6065
|
||||
52 -263.5121993721 0.321E-03 0.6958637200 0.0110586436 22845.6218
|
||||
53 -263.5122306264 0.316E-03 0.6961348927 0.0110626326 23011.4547
|
||||
54 -263.5121973707 0.312E-03 0.6959160658 0.0110575088 23171.2897
|
||||
55 -263.5121690147 0.294E-03 0.6954984633 0.0110571686 23351.3227
|
||||
56 -263.5122840084 0.311E-03 0.6966611763 0.0110688632 23792.1249
|
||||
59 -263.5122395396 0.301E-03 0.6963127106 0.0110626841 23922.9339
|
||||
60 -263.5122261403 0.300E-03 0.6963472634 0.0110589788 24212.9148
|
||||
63 -263.5122070847 0.290E-03 0.6961124617 0.0110571687 24314.6279
|
||||
64 -263.5121787939 0.287E-03 0.6958951600 0.0110533042 24537.0987
|
||||
65 -263.5121706913 0.283E-03 0.6957231855 0.0110535712 24962.0056
|
||||
71 -263.5122410934 0.270E-03 0.6963709141 0.0110625609 25129.6640
|
||||
72 -263.5122346951 0.263E-03 0.6962830972 0.0110624319 25185.8871
|
||||
73 -263.5122652970 0.261E-03 0.6966308919 0.0110650976 25226.2145
|
||||
74 -263.5122814953 0.258E-03 0.6967964774 0.0110667635 25469.8484
|
||||
75 -263.5122945951 0.255E-03 0.6969577123 0.0110676216 25495.8140
|
||||
76 -263.5122794073 0.252E-03 0.6968366389 0.0110659030 25646.2039
|
||||
77 -263.5123087997 0.251E-03 0.6971178708 0.0110692986 25752.0577
|
||||
78 -263.5122985526 0.248E-03 0.6969822926 0.0110683660 25953.2697
|
||||
80 -263.5122966174 0.242E-03 0.6970803142 0.0110667379 26223.9877
|
||||
82 -263.5122570453 0.234E-03 0.6965920832 0.0110643800 26371.8164
|
||||
83 -263.5122643910 0.231E-03 0.6966253029 0.0110659348 26375.9287
|
||||
84 -263.5122603574 0.228E-03 0.6965258150 0.0110661612 26546.2200
|
||||
85 -263.5122727283 0.226E-03 0.6966282011 0.0110677765 26657.1447
|
||||
86 -263.5122306520 0.227E-03 0.6961508896 0.0110642036 26808.7376
|
||||
87 -263.5122369845 0.225E-03 0.6962331324 0.0110645463 27071.6646
|
||||
89 -263.5121364291 0.230E-03 0.6954418712 0.0110508862 27097.4205
|
||||
90 -263.5121241844 0.228E-03 0.6953244831 0.0110497573 27116.0153
|
||||
91 -263.5121371982 0.226E-03 0.6954978445 0.0110507280 27366.2652
|
||||
92 -263.5121081826 0.229E-03 0.6951449314 0.0110488959 27467.1601
|
||||
93 -263.5120734186 0.229E-03 0.6948102204 0.0110451374 27542.0307
|
||||
94 -263.5120967814 0.228E-03 0.6950062579 0.0110482640 27609.4749
|
||||
95 -263.5121175011 0.227E-03 0.6952192285 0.0110501960 27667.0267
|
||||
96 -263.5121150847 0.224E-03 0.6952029305 0.0110497726 27765.9048
|
||||
97 -263.5121085931 0.222E-03 0.6951436614 0.0110490929 27996.4055
|
||||
100 -263.5120487515 0.215E-03 0.6945259381 0.0110436573 28101.9017
|
||||
101 -263.5120129410 0.216E-03 0.6941442280 0.0110403429 28111.6738
|
||||
103 -263.5119790675 0.215E-03 0.6938036191 0.0110369602 28397.3539
|
||||
104 -263.5119868312 0.213E-03 0.6939371044 0.0110371194 28529.1422
|
||||
105 -263.5119957099 0.211E-03 0.6940590151 0.0110373478 28665.3538
|
||||
107 -263.5120583101 0.218E-03 0.6947412849 0.0110432880 28711.2380
|
||||
108 -263.5121013557 0.220E-03 0.6952665374 0.0110462997 28753.5441
|
||||
109 -263.5120718070 0.220E-03 0.6949435709 0.0110436549 28812.8563
|
||||
110 -263.5120642873 0.218E-03 0.6949217636 0.0110423211 28989.7866
|
||||
111 -263.5120702924 0.216E-03 0.6949475005 0.0110433223 29096.0211
|
||||
112 -263.5120430586 0.216E-03 0.6946914263 0.0110405437 29152.2343
|
||||
113 -263.5120165049 0.211E-03 0.6944322545 0.0110377013 29307.1355
|
||||
114 -263.5120043283 0.210E-03 0.6943472209 0.0110360608 29468.6208
|
||||
115 -263.5119918154 0.208E-03 0.6942026221 0.0110349296 29564.4768
|
||||
117 -263.5119714821 0.205E-03 0.6940040463 0.0110327150 29587.2617
|
||||
118 -263.5119666980 0.204E-03 0.6939288896 0.0110326363 29661.0583
|
||||
119 -263.5119620384 0.202E-03 0.6938734737 0.0110323555 29733.0918
|
||||
120 -263.5119475811 0.201E-03 0.6936771737 0.0110316170 29943.3656
|
||||
122 -263.5119598006 0.199E-03 0.6937985555 0.0110331090 30030.7750
|
||||
123 -263.5119812190 0.200E-03 0.6939463301 0.0110355731 30221.9437
|
||||
124 -263.5119631338 0.200E-03 0.6937515816 0.0110340674 30412.1856
|
||||
125 -263.5119422571 0.199E-03 0.6935212101 0.0110320584 30544.1081
|
||||
126 -263.5119417040 0.198E-03 0.6934285406 0.0110330877 30799.8605
|
||||
128 -263.5119108773 0.197E-03 0.6931178185 0.0110301608 30991.8760
|
||||
131 -263.5119307162 0.191E-03 0.6932557777 0.0110331680 31036.8126
|
||||
132 -263.5119199249 0.190E-03 0.6931088575 0.0110324772 31091.4148
|
||||
134 -263.5119675109 0.190E-03 0.6935642425 0.0110378439 31251.0206
|
||||
135 -263.5119672575 0.188E-03 0.6935944531 0.0110374835 31362.8096
|
||||
136 -263.5119699712 0.187E-03 0.6936045822 0.0110380349 31424.2772
|
||||
137 -263.5119881451 0.187E-03 0.6937811951 0.0110399462 31626.0807
|
||||
138 -263.5119805659 0.185E-03 0.6936623491 0.0110396495 31719.9001
|
||||
139 -263.5120023437 0.183E-03 0.6938807349 0.0110415595 31730.2547
|
||||
140 -263.5120126360 0.182E-03 0.6939456475 0.0110431008 31778.3158
|
||||
141 -263.5119976994 0.182E-03 0.6937795187 0.0110417944 31867.5377
|
||||
142 -263.5120156215 0.181E-03 0.6939774391 0.0110433236 32000.5617
|
||||
143 -263.5120031100 0.180E-03 0.6938670561 0.0110420281 32175.8810
|
||||
144 -263.5119698177 0.182E-03 0.6935147161 0.0110389668 32249.0721
|
||||
145 -263.5119611714 0.181E-03 0.6934525689 0.0110378723 32297.2418
|
||||
146 -263.5119516411 0.180E-03 0.6933345963 0.0110372858 32358.1247
|
||||
147 -263.5119862458 0.179E-03 0.6936198757 0.0110421383 32534.1964
|
||||
148 -263.5119977640 0.178E-03 0.6937318695 0.0110432781 32603.9828
|
||||
149 -263.5119712031 0.179E-03 0.6934287529 0.0110411260 32745.7999
|
||||
150 -263.5119623726 0.178E-03 0.6933357918 0.0110402058 32777.1547
|
||||
151 -263.5119728791 0.177E-03 0.6934368690 0.0110414572 32845.2578
|
||||
152 -263.5119757067 0.176E-03 0.6934798138 0.0110415710 33062.9936
|
||||
153 -263.5119771964 0.175E-03 0.6934859575 0.0110419191 33170.2311
|
||||
154 -263.5119940206 0.175E-03 0.6936384449 0.0110439008 33285.6246
|
||||
155 -263.5119916668 0.173E-03 0.6935744262 0.0110441429 33488.2717
|
||||
156 -263.5119854299 0.172E-03 0.6936340660 0.0110418852 33495.3107
|
||||
157 -263.5119955432 0.171E-03 0.6937615067 0.0110425547 33608.6049
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 36.746967 GB ] [ VIRT MEM : 50.665054 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 326825.292994 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of generators 41930025
|
||||
|
||||
.. >>>>> [ RES MEM : 36.746967 GB ] [ VIRT MEM : 50.665054 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 326825.379710 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
* Number of selectors 41930025
|
||||
* 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 0.8985907900971558
|
||||
|
||||
Summary at N_det = 41943017
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -263.42575016
|
||||
# PT2 -0.08624538 0.00017121
|
||||
# rPT2 -0.08530341 0.00016934
|
||||
#
|
||||
# E+PT2 -263.51199554 0.00017121
|
||||
# E+rPT2 -263.51105358 0.00016934
|
||||
# ============ =============================
|
||||
|
||||
N_det = 41943017
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 7.023717824585564E-003
|
||||
E = -263.425750163261
|
||||
Variance = 0.693761506704469
|
||||
PT norm = 0.105083560653768
|
||||
PT2 = -8.624537990101085E-002
|
||||
rPT2 = -8.530341230288135E-002
|
||||
E+PT2 = -263.511995543162 +/- 1.712074979950979E-004
|
||||
E+rPT2 = -263.511053575564 +/- 1.693375785182134E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 208.270293020158
|
||||
Ven = -1030.45593165128
|
||||
Vee = 295.616317408737
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 263.143571059122
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.0879 -263.59244752
|
||||
-0.0896 -263.58685927
|
||||
-0.0911 -263.58036431
|
||||
-0.0924 -263.57647050
|
||||
-0.0933 -263.57873226
|
||||
-0.0957 -263.57964011
|
||||
-0.0997 -263.58071665
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 5205730
|
||||
* Number of unique alpha determinants 5271610
|
||||
|
||||
.. >>>>> [ RES MEM : 49.920513 GB ] [ VIRT MEM : 65.415443 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 399782.114523 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 83885735
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 126.8228211663663
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -263.4257501453 0.007024 0.108E-02
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
BIN
tetrazine/cc-pvdz/localize
Executable file
BIN
tetrazine/cc-pvdz/localize
Executable file
Binary file not shown.
27
tetrazine/cc-pvdz/localize.sh
Executable file
27
tetrazine/cc-pvdz/localize.sh
Executable file
@ -0,0 +1,27 @@
|
||||
#!/bin/bash
|
||||
|
||||
# localize.sh xyz basis ezfio charge multiplicity
|
||||
|
||||
XYZ=$1
|
||||
BASIS=$2
|
||||
EZFIO=${3%/}
|
||||
CHARGE=${4:-0}
|
||||
MULT=${5:-1}
|
||||
|
||||
./localize \
|
||||
-b $BASIS \
|
||||
-x $XYZ \
|
||||
-i $EZFIO \
|
||||
-c $CHARGE \
|
||||
-m $MULT \
|
||||
-o ${EZFIO}.mo \
|
||||
-s "sp"
|
||||
|
||||
cp -r ${EZFIO} ${EZFIO}.localized
|
||||
|
||||
source ~/tmpdir/qp2/quantum_package.rc
|
||||
|
||||
qp set_file ${EZFIO}.localized
|
||||
cat ${EZFIO}.mo | qp set mo_basis mo_coef
|
||||
|
||||
|
||||
17
tetrazine/cc-pvdz/run_loc.sh
Executable file
17
tetrazine/cc-pvdz/run_loc.sh
Executable file
@ -0,0 +1,17 @@
|
||||
#!/bin/bash -x
|
||||
#SBATCH -N 1 # 1 noeud
|
||||
#SBATCH -n 1 # 1 processus
|
||||
#SBATCH -c 36 # 36 coeurs
|
||||
|
||||
INPUT=$1
|
||||
source ~/tmpdir/qp2/quantum_package.rc
|
||||
|
||||
set -e
|
||||
|
||||
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
|
||||
qp set_file ${INPUT}.localized
|
||||
qp set determinants n_states 1
|
||||
qp set determinants read_wf False
|
||||
qp set determinants s2_eig False
|
||||
qp set determinants n_det_max 1e8
|
||||
qp run fci > ${INPUT}.localized.nofci.out
|
||||
14992
tetrazine/cc-pvdz/slurm-510914.out
Normal file
14992
tetrazine/cc-pvdz/slurm-510914.out
Normal file
File diff suppressed because it is too large
Load Diff
10
tetrazine/cc-pvdz/tetrazine.ang
Normal file
10
tetrazine/cc-pvdz/tetrazine.ang
Normal file
@ -0,0 +1,10 @@
|
||||
8
|
||||
|
||||
C 0.00000000 0.00000000 1.26054332
|
||||
C 0.00000000 0.00000000 -1.26054332
|
||||
N 1.19421138 0.00000000 0.66133002
|
||||
N -1.19421138 0.00000000 0.66133002
|
||||
N 1.19421138 0.00000000 -0.66133002
|
||||
N -1.19421138 0.00000000 -0.66133002
|
||||
H 0.00000000 0.00000000 2.33817427
|
||||
H 0.00000000 0.00000000 -2.33817427
|
||||
3703
tetrazine/cc-pvdz/tetrazine.localized.nofci.out
Normal file
3703
tetrazine/cc-pvdz/tetrazine.localized.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
9402
tetrazine/cc-pvdz/tetrazine.mo
Normal file
9402
tetrazine/cc-pvdz/tetrazine.mo
Normal file
File diff suppressed because it is too large
Load Diff
27
thiophene/cc-pvdz/localize.sh
Executable file
27
thiophene/cc-pvdz/localize.sh
Executable file
@ -0,0 +1,27 @@
|
||||
#!/bin/bash
|
||||
|
||||
# localize.sh xyz basis ezfio charge multiplicity
|
||||
|
||||
XYZ=$1
|
||||
BASIS=$2
|
||||
EZFIO=${3%/}
|
||||
CHARGE=${4:-0}
|
||||
MULT=${5:-1}
|
||||
|
||||
./localize \
|
||||
-b $BASIS \
|
||||
-x $XYZ \
|
||||
-i $EZFIO \
|
||||
-c $CHARGE \
|
||||
-m $MULT \
|
||||
-o ${EZFIO}.mo \
|
||||
-s "sp"
|
||||
|
||||
cp -r ${EZFIO} ${EZFIO}.localized
|
||||
|
||||
source ~/tmpdir/qp2/quantum_package.rc
|
||||
|
||||
qp set_file ${EZFIO}.localized
|
||||
cat ${EZFIO}.mo | qp set mo_basis mo_coef
|
||||
|
||||
|
||||
17
thiophene/cc-pvdz/run_loc.sh
Executable file
17
thiophene/cc-pvdz/run_loc.sh
Executable file
@ -0,0 +1,17 @@
|
||||
#!/bin/bash -x
|
||||
#SBATCH -N 1 # 1 noeud
|
||||
#SBATCH -n 1 # 1 processus
|
||||
#SBATCH -c 36 # 36 coeurs
|
||||
|
||||
INPUT=$1
|
||||
source ~/tmpdir/qp2/quantum_package.rc
|
||||
|
||||
set -e
|
||||
|
||||
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
|
||||
qp set_file ${INPUT}.localized
|
||||
qp set determinants n_states 1
|
||||
qp set determinants read_wf False
|
||||
qp set determinants s2_eig False
|
||||
qp set determinants n_det_max 1e8
|
||||
qp run fci > ${INPUT}.localized.nofci.out
|
||||
26732
thiophene/cc-pvdz/slurm-511893.out
Normal file
26732
thiophene/cc-pvdz/slurm-511893.out
Normal file
File diff suppressed because it is too large
Load Diff
11
thiophene/cc-pvdz/thiophene.ang
Normal file
11
thiophene/cc-pvdz/thiophene.ang
Normal file
@ -0,0 +1,11 @@
|
||||
9
|
||||
|
||||
C 0.00000000 1.23479556 -0.05216852
|
||||
C 0.00000000 -1.23479556 -0.05216852
|
||||
C 0.00000000 0.71106451 -1.31393498
|
||||
C 0.00000000 -0.71106451 -1.31393498
|
||||
S 0.00000000 0.00000000 1.14964115
|
||||
H 0.00000000 2.27031849 0.23589289
|
||||
H 0.00000000 -2.27031849 0.23589289
|
||||
H 0.00000000 1.31638150 -2.20544335
|
||||
H 0.00000000 -1.31638150 -2.20544335
|
||||
2513
thiophene/cc-pvdz/thiophene.localized.nofci.out
Normal file
2513
thiophene/cc-pvdz/thiophene.localized.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
9308
thiophene/cc-pvdz/thiophene.mo
Normal file
9308
thiophene/cc-pvdz/thiophene.mo
Normal file
File diff suppressed because it is too large
Load Diff
27
triazine/cc-pvdz/localize.sh
Executable file
27
triazine/cc-pvdz/localize.sh
Executable file
@ -0,0 +1,27 @@
|
||||
#!/bin/bash
|
||||
|
||||
# localize.sh xyz basis ezfio charge multiplicity
|
||||
|
||||
XYZ=$1
|
||||
BASIS=$2
|
||||
EZFIO=${3%/}
|
||||
CHARGE=${4:-0}
|
||||
MULT=${5:-1}
|
||||
|
||||
./localize \
|
||||
-b $BASIS \
|
||||
-x $XYZ \
|
||||
-i $EZFIO \
|
||||
-c $CHARGE \
|
||||
-m $MULT \
|
||||
-o ${EZFIO}.mo \
|
||||
-s "sp"
|
||||
|
||||
cp -r ${EZFIO} ${EZFIO}.localized
|
||||
|
||||
source ~/tmpdir/qp2/quantum_package.rc
|
||||
|
||||
qp set_file ${EZFIO}.localized
|
||||
cat ${EZFIO}.mo | qp set mo_basis mo_coef
|
||||
|
||||
|
||||
17
triazine/cc-pvdz/run_loc.sh
Executable file
17
triazine/cc-pvdz/run_loc.sh
Executable file
@ -0,0 +1,17 @@
|
||||
#!/bin/bash -x
|
||||
#SBATCH -N 1 # 1 noeud
|
||||
#SBATCH -n 1 # 1 processus
|
||||
#SBATCH -c 36 # 36 coeurs
|
||||
|
||||
INPUT=$1
|
||||
source ~/tmpdir/qp2/quantum_package.rc
|
||||
|
||||
set -e
|
||||
|
||||
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
|
||||
qp set_file ${INPUT}.localized
|
||||
qp set determinants n_states 1
|
||||
qp set determinants read_wf False
|
||||
qp set determinants s2_eig False
|
||||
qp set determinants n_det_max 1e8
|
||||
qp run fci > ${INPUT}.localized.nofci.out
|
||||
8860
triazine/cc-pvdz/slurm-511899.out
Normal file
8860
triazine/cc-pvdz/slurm-511899.out
Normal file
File diff suppressed because it is too large
Load Diff
11
triazine/cc-pvdz/triazine.ang
Normal file
11
triazine/cc-pvdz/triazine.ang
Normal file
@ -0,0 +1,11 @@
|
||||
9
|
||||
|
||||
C 0.00000000 -1.11875858 -0.64591557
|
||||
C 0.00000000 0.00000000 1.29183114
|
||||
C 0.00000000 1.11875858 -0.64591557
|
||||
N 0.00000000 -1.18866290 0.68627484
|
||||
N 0.00000000 1.18866290 0.68627484
|
||||
N 0.00000000 0.00000000 -1.37254969
|
||||
H 0.00000000 2.05477770 -1.18632646
|
||||
H 0.00000000 -2.05477770 -1.18632646
|
||||
H 0.00000000 0.00000000 2.37265292
|
||||
2366
triazine/cc-pvdz/triazine.localized.nofci.out
Normal file
2366
triazine/cc-pvdz/triazine.localized.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
10397
triazine/cc-pvdz/triazine.mo
Normal file
10397
triazine/cc-pvdz/triazine.mo
Normal file
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user