Ec/output/CC/furan/fura-gs-cc3.out
2020-11-04 09:36:54 +01:00

986 lines
58 KiB
Plaintext

--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).