1002 lines
59 KiB
Plaintext
1002 lines
59 KiB
Plaintext
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--invoking executable--
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/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xjoda
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*************************************************************************
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<<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
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*************************************************************************
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****************************************************************
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* CFOUR Coupled-Cluster techniques for Computational Chemistry *
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****************************************************************
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Department of Chemistry Institut fuer Physikalische Chemie
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University of Florida Universitaet Mainz
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Gainesville, FL 32611, USA D-55099 Mainz, Germany
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Department of Chemistry Fakultaet fuer Chemie und Biowiss.
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Johns Hopkins University Karlsruher Institut fuer Technologie
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Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
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Department of Chemistry Department of Physical Chemistry
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Southern Methodist University Eotvos Lorand University
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Dallas, TX 75275, USA H-1053 Budapest, Hungary
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Version 2.1
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cribbar020
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Thu Oct 15 19:11:56 CEST 2020
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integer*8 version is running
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********************************************************************************
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* Input from ZMAT file *
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********************************************************************************
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Ketene -GS
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051
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*CFOUR(COORD=CARTESIAN,UNITS=BOHR
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MEMORY=180,MEM_UNIT=GB,CC_PROG=NCC
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FROZEN_CORE=1
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CALC=CC4,BASIS=PVDZ
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SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80)
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********************************************************************************
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-------------------------------------------------------------------
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CFOUR Control Parameters
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-------------------------------------------------------------------
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External Internal Value Units
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Name Name
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-------------------------------------------------------------------
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ABCDTYPE IABCDT STANDARD [ 0] ***
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ANHARMONIC IANHAR OFF [ 0] ***
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ANH_ALGORIT IANALG STANDARD [ 0] ***
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ANH_DERIVAT IANDER SECOND [ 1] ***
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ANH_MODE ANHMOD VIBRATION [ 0] ***
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ANH_STEPSIZ ICUBST 50000 x 10-6
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ANH_SYMMETR IANHSM ABELIAN [ 0] ***
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AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
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AV_SCF IAVSCF OFF [ 0] ***
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BASIS IBASIS PVDZ [ 13] ***
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BOTHVECTORS BOTHVC OFF [ 0] ***
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BOX_POTENT IPIAB OFF [ 0] ***
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BREIT IBREIT OFF [ 0] ***
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BRUCK_CONV IBRTOL 10D- 4 ***
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BRUECKNER IBRKNR OFF [ 0] ***
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BUFFERSIZE IBUFFS 4096 ***
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CACHE_RECS ICHREC 10 ***
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CALCLEVEL ICLLVL CC4 [ 52] ***
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CCORBOPT ICCORB OFF [ 0] x 0.01
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CC_CONV ICCCNV 10D- 7 ***
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CC_EXPORDER ICCEOR 5 ***
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CC_EXTRAPOL ICCEXT DIIS [ 1] ***
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CC_GUESS ICCGES MP2 [ 0] ***
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CC_MAXCYC ICCCYC 100 cycles
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CC_PROGRAM ICCPRO NCC [ 5] ***
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CHARGE ICHRGE 0 ***
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CHOLESKY ICHOLE OFF [ 0] ***
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CIS_CONV ICISTL 5 ***
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COMM_SIZE IPSIZE *** ***
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CONSTANT ICONST OLD [ 1] ***
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CONTINUUM ICONTU NONE [ 0] ***
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CONTRACTION ICNTYP GENERAL [ 1] ***
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COORDINATES ICOORD CARTESIAN [ 1] ***
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CPHF_CONVER ICPHFT 10D- 16 ***
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CPHF_MAXCYC ICPHFC 64 cycles
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CUBIC ICUBIC OFF [ 0] ***
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CURVILINEAR ICURVY OFF [ 0] ***
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DBOC IDBOC OFF [ 0] ***
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DCT IDCT OFF [ 0] ***
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DERIV_LEV IDRLVL ZERO [ 0] ***
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DEVMEM_SIZE IDVMEM ********* MByte
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DIAG_MRCC IEOMST 10D- 0 ***
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DIFF_TYPE IDIFTY RELAXED [ 0] ***
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DIRECT IDIRCT OFF [ 0] ***
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DROPMO IDRPMO NONE
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ECP IECP OFF [ 0] ***
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EIGENVECTOR IVEC 1 ***
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EL_ANHARM IELANH OFF [ 0] ***
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EOMFOLLOW IEOMSR ENERGY [ 0] ***
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EOMIP IEOMIP OFF [ 0] ***
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EOMLEVEL HBARFM SAME [ 0] ***
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EOM_MRCC IMRCCE NEW [ 1] ***
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EOM_NONIT EOMNON OFF [ 0] ***
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EOM_NSING IEOMSI 10D- 0 ***
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EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
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EOM_NTRIP IEOMTR 10D- 0 ***
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EOM_ORDER IEXORD ENERGY [ 0] ***
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EOM_PROPSTA IEOMST 0 ***
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ESTATE_CONV IEXTOL 10D- 5 ***
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ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
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ESTATE_LOCK IESLOC ON [ 1] ***
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ESTATE_MAXC IEXMXC 80 ***
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ESTATE_PROP IEXPRP OFF [ 0] ***
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EVAL_HESS IRECAL 0 # of cyc.
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EXCITATION IEXCIT 0 ***
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EXCITE IEXCIT NONE [ 0] ***
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EXTERN_POT IEXPOT OFF [ 0] ***
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FCGRADNEW IFCGNW OFF [ 0] ***
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FC_FIELD IFINFC 0 x 10-6
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FD_CALTYPE IFDCAL GRADONLY [ 0] ***
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FD_PROJECT IFDPRJ OFF [ 1] ***
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FD_STEPSIZE IDISFD 0 10-4 bohr
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||
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FD_USEGROUP IFDGRP FULL [ 0] ***
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FILE_RECSIZ IFLREC 4096 words
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FINITE_PERT IFIPER 0 x 10-6
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FIXGEOM IFIXGM OFF [ 0] ***
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FOCK IFOCK AO [ 1] ***
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FREQ_ALGORI IVIALG STANDARD [ 0] ***
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FROZEN_CORE IFROCO ON [ 1] ***
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GAMMA_ABCD IGABCD STORE [ 0] ***
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GAMMA_ABCI IGABCI STORE [ 0] ***
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GENBAS_1 IGNBS1 0 ***
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GENBAS_2 IGNBS2 0 ***
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GENBAS_3 IGNBS3 0 ***
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GENBAS_4 IGNBS4 0 ***
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GEO_CONV ICONTL 5 H/bohr
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GEO_MAXCYC IOPTCY 50 ***
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GEO_MAXSTEP IMXSTP 300 millibohr
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GEO_METHOD INR SINGLE_POINT[ 5] ***
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GIAO IGIAO OFF [ 1] ***
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GIMIC IGIMIC OFF [ 0] ***
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GRID IGRID OFF [ 0] ***
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||
|
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GRID_ALGO IGALGO SERIAL [ 0] ***
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GUESS IGUESS MOREAD [ 0] ***
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HBAR IHBAR OFF [ 0] ***
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|
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HESS_TYPE IHESTP SCF [ 0] ***
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HF2_FILE IHF2Fl USE [ 1] ***
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HFSTABILITY ISTABL OFF [ 0] ***
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INCORE INCORE OFF [ 0] ***
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INPUT_MRCC IMRCC ON [ 1] ***
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||
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INTEGRALS INTTYP VMOL [ 1] ***
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|
JODA_PRINT IJPRNT 0 ***
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|
KEYWORD_OUT IDMPKW NO [ 0] ***
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||
|
|
LINDEP_TOL ILINDP 8 ***
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|
|
LINEQ_CONV IZTACN 10D- 7 cycles
|
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|
LINEQ_EXPOR ILMAXD 5 ***
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LINEQ_MAXCY ILMAXC 100 ***
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LINEQ_TYPE ILTYPE DIIS [ 1] ***
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LOCK_ORBOCC ILOCOC OFF [ 0] ***
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|
|
MEMORY_SIZE IMEMSZ ********* words
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|
|
MEM_UNIT IMEMU GB [ 3] ***
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|
|
MRCC IMRCCC OFF [ 0] ***
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|
|
MULTIPLICTY IMULTP 1 ***
|
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|
|
NACOUPLING IVCOUP OFF [ 0] ***
|
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|
|
NEGEVAL IDIE ABORT [ 0] ***
|
||
|
|
NEWNORM INEWNO OFF [ 0] ***
|
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|
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NON-HF INONHF OFF [ 0] ***
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|
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NTOP_TAMP ITOPT2 15 ***
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NUC_MODEL INUCMO POINT [ 0] ***
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OCCUPATION IOCCU ESTIMATED BY SCF
|
||
|
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OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
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OPTVIB IOPTVB OFF [ 0] ***
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ORBITALS IORBTP STANDARD [ 0] ***
|
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|
|
PARALLEL IPARAL ON [ 1] ***
|
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|
|
PARA_INT IPINTS ON [ 1] ***
|
||
|
|
PARA_PRINT IPPRIN 0 ***
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|
|
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] ***
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||
|
|
RAMAN_INT IRAMIN OFF [ 0] ***
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||
|
|
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
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||
|
|
RDO IRDOFM OFF [ 0] ***
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||
|
|
REDUCE_REPR REDREP Ir [ 0] ***
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||
|
|
REFERENCE IREFNC RHF [ 0] ***
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||
|
|
RELATIVIST IRELAT OFF [ 0] ***
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||
|
|
RELAX_DENS IRDENS OFF [ 0] ***
|
||
|
|
RESET_FLAGS IRESET OFF [ 0] ***
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||
|
|
RESTART_CC ICCRES OFF [ 0] ***
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||
|
|
ROT_EVEC ROTVEC 0 ***
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|
|
SAVE_INTS ISVINT OFF [ 0] ***
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||
|
|
SCALE_ON ISTCRT 0 ***
|
||
|
|
SCF_CONV ISCFCV 10D- 9 ***
|
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|
|
SCF_DAMPING IDAMP 0 x 10-3
|
||
|
|
SCF_EXPORDE IRPPOR 6 ***
|
||
|
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SCF_EXPSTAR IRPPLS 8 ***
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||
|
|
SCF_EXTRAPO IRPP ON [ 1] ***
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||
|
|
SCF_MAXCYC ISCFCY 150 cycles
|
||
|
|
SCF_NOSTOP ISCFST OFF [ 0] ***
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|
|
SCF_PRINT ISCFPR 0 ***
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||
|
|
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] ***
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||
|
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SPIN_ORBIT ISPORB OFF [ 0] ***
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||
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SPIN_SCAL ISCSMP OFF [ 0] ***
|
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|
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STEEPSCALE ISTPSC 1000 x 10-3
|
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|
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SUBGROUP ISUBGP DEFAULT [ 0] ***
|
||
|
|
SUBGRPAXIS ISBXYZ X [ 0] ***
|
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|
|
SYMMETRY ISYM ON [ 0] ***
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||
|
|
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
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||
|
|
T3_EXTRAPOL IT3EXT ON [ 1] ***
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||
|
|
T4_EXTRAPOL IT4EXP OFF [ 0] ***
|
||
|
|
TAMP_SUM IEVERY 5 ***
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||
|
|
TESTSUITE ITESTS OFF [ 0] ***
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||
|
|
THERMOCH ITHERM OFF [ 0] ***
|
||
|
|
TOL_CHOLESK ITOLCH 10D- 4 ***
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||
|
|
TRANGRAD IRESRM OFF [ 0] ***
|
||
|
|
TRANS_INV ITRAIN USE [ 0] ***
|
||
|
|
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
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||
|
|
TRIP_ALGORI ITRALG NORMAL [ 0] ***
|
||
|
|
UIJ_THRESHO IUIJTH 1 ***
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||
|
|
UNITS IUNITS BOHR [ 1] ***
|
||
|
|
UNOS IUNOS OFF [ 0] ***
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||
|
|
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] ***
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||
|
|
-------------------------------------------------------------------
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||
|
|
@GETXYZ-I, 9 atoms read from ZMAT.
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|
|
Rotational constants (in cm-1):
|
||
|
|
0.1567470279 0.3098953647 0.3171773090
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||
|
|
Rotational constants (in MHz):
|
||
|
|
4699.1583347524 9290.4306132155 9508.7378403410
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|
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********************************************************************************
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|
|
The full molecular point group is C2v .
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|
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The largest Abelian subgroup of the full molecular point group is C2v .
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|
|
The computational point group is C2v .
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|
|
********************************************************************************
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----------------------------------------------------------------
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Coordinates used in calculation (QCOMP)
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----------------------------------------------------------------
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Z-matrix Atomic Coordinates (in bohr)
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|
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Symbol Number X Y Z
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----------------------------------------------------------------
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C 6 0.00000000 -2.06365826 0.60031230
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C 6 0.00000000 2.06365826 0.60031230
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C 6 0.00000000 -1.35348578 -1.86356436
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C 6 0.00000000 1.35348578 -1.86356436
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O 8 0.00000000 0.00000000 2.13925312
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H 1 0.00000000 -3.86337287 1.53745675
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H 1 0.00000000 3.86337287 1.53745675
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H 1 0.00000000 -2.59168789 -3.47188071
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H 1 0.00000000 2.59168789 -3.47188071
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----------------------------------------------------------------
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Interatomic distance matrix (Angstroms)
|
||
|
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C C C C O
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[ 1] [ 2] [ 3] [ 4] [ 5]
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|
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C [ 1] 0.00000
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|
C [ 2] 2.18408 0.00000
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C [ 3] 1.35691 2.22931 0.00000
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C [ 4] 2.22931 1.35691 1.43247 0.00000
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O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000
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H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906
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H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906
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H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071
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H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071
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H H H H
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[ 6] [ 7] [ 8] [ 9]
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H [ 6] 0.00000
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H [ 7] 4.08882 0.00000
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H [ 8] 2.73491 4.32378 0.00000
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H [ 9] 4.32378 2.73491 2.74292 0.00000
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rotcon2
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||
|
|
Rotational constants (in cm-1):
|
||
|
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0.1567470279 0.3098953647 0.3171773090
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||
|
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Rotational constants (in MHz):
|
||
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|
4699.1583347524 9290.4306132155 9508.7378403410
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||
|
|
There are 5 frozen-core orbitals.
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||
|
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There are 90 basis functions.
|
||
|
|
@GEOPT-W, Archive file not created for single-point calculation.
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|
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@CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 1.91 seconds.
|
||
|
|
--executable xjoda finished with status 0 in 2.45 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): 0.05/ 0.09 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): 2.19/ 2.20 SECONDS.
|
||
|
|
@CHECKOUT-I, Total execution time (CPU/WALL): 2.27/ 2.32 seconds.
|
||
|
|
|
||
|
|
Running with 20 threads/proc
|
||
|
|
|
||
|
|
--executable xvmol finished with status 0 in 3.08 seconds (walltime).
|
||
|
|
--invoking executable--
|
||
|
|
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja
|
||
|
|
@GETMEM-I, Allocated 171661 MB of main memory.
|
||
|
|
@CHECKOUT-I, Total execution time (CPU/WALL): 0.52/ 0.25 seconds.
|
||
|
|
--executable xvmol2ja finished with status 0 in 1.35 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 0.004 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 -196.263249175406742 0.1098182460D+02
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
2 -179.889864626346110 0.1675780025D+02
|
||
|
|
current occupation vector
|
||
|
|
9 1 7 1
|
||
|
|
9 1 7 1
|
||
|
|
3 -180.580457259655276 0.1772125138D+02
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
4 -162.771013663102423 0.1566999730D+02
|
||
|
|
current occupation vector
|
||
|
|
8 2 7 1
|
||
|
|
8 2 7 1
|
||
|
|
5 -169.943224465304610 0.1454729382D+02
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
6 -160.269967975319304 0.1454634919D+02
|
||
|
|
current occupation vector
|
||
|
|
8 3 6 1
|
||
|
|
8 3 6 1
|
||
|
|
7 -168.828658617539219 0.1395077743D+02
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
8 -160.232275948462728 0.1395068492D+02
|
||
|
|
current occupation vector
|
||
|
|
8 3 6 1
|
||
|
|
8 3 6 1
|
||
|
|
9 -209.746508446751051 0.5520995458D+01
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
10 -228.180230304178195 0.2015536648D+01
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
11 -228.454713327495170 0.6531384936D+00
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
12 -228.600329261509017 0.3196758217D+00
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
13 -228.637509917233530 0.7498321731D-01
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
14 -228.642938164598405 0.5250342791D-01
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
15 -228.643241982659077 0.9795506231D-02
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
16 -228.643308522549574 0.3593200395D-02
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
17 -228.643312517845317 0.1473098013D-02
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
18 -228.643312570337088 0.1244041229D-03
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
19 -228.643312572355882 0.2423484434D-04
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
20 -228.643312572475082 0.5414752037D-05
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
21 -228.643312572483552 0.2003508847D-05
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
22 -228.643312572485314 0.8833300431D-06
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
23 -228.643312572485655 0.3139638252D-06
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
24 -228.643312572485598 0.4136765797D-06
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
25 -228.643312572485883 0.9839837678D-07
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
26 -228.643312572484120 0.1838787145D-07
|
||
|
|
current occupation vector
|
||
|
|
9 2 6 1
|
||
|
|
9 2 6 1
|
||
|
|
27 -228.643312572485030 0.3228645795D-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: 36.0000000000001
|
||
|
|
E(SCF)= -228.643312572483723 0.7983149697D-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 19.1396799906 B2 B2 (3)
|
||
|
|
34 82 0.7176012567 19.5269229246 A2 A2 (4)
|
||
|
|
35 61 0.7543801794 20.5277282918 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 30.8912581603 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 34.2357509944 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 1.5439841773 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 58.8893170283 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 81.2362301696 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): 4.51/ 1.05 seconds.
|
||
|
|
--executable xvscf finished with status 0 in 1.59 seconds (walltime).
|
||
|
|
--invoking executable--
|
||
|
|
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran
|
||
|
|
@GETMEM-I, Allocated 171661 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 -1.08348725881446 -0.779304929609906
|
||
|
|
-0.737215942115345 -0.562200605497247 -0.536632223783709
|
||
|
|
-0.628341663300678 -0.394412768193199 -1.00360380778027
|
||
|
|
-0.805060667553656 -0.606445264032674 -0.574188966380062
|
||
|
|
-0.317326442801082 0.202800799044621 0.233145235052796
|
||
|
|
0.337983058333910 0.440079239040636 0.579655107668687
|
||
|
|
0.694925733138532 0.765107046589604 0.791740804983874
|
||
|
|
0.918791018981417 0.954755538002272 1.13523291727429
|
||
|
|
1.19089227502855 1.29940010677045 1.54398417734964
|
||
|
|
1.73771547923301 1.77296175003384 1.87275606979142
|
||
|
|
2.07033243972491 2.16414271052241 2.22716551838582
|
||
|
|
2.37935042101672 2.67188771673541 2.82679518054206
|
||
|
|
3.00135269229792 3.48382495469385 3.83419792398027
|
||
|
|
0.161645491943538 0.672086790797538 0.762286964920225
|
||
|
|
1.07433284544460 1.21294191744910 1.31164286730924
|
||
|
|
1.52834897888623 1.83843915784912 1.95741938237799
|
||
|
|
2.19148984413106 3.24217250366569 0.225995307622885
|
||
|
|
0.240907258016188 0.367066829963072 0.503535426660154
|
||
|
|
0.602764944530587 0.703370339876010 0.754380179427082
|
||
|
|
0.884420518732847 0.963411281466860 1.05921648685456
|
||
|
|
1.19048944155904 1.25814077480351 1.56916241916270
|
||
|
|
1.59698065950514 1.74380957764519 1.98636180732945
|
||
|
|
2.00366248439906 2.18806439955611 2.29777158087798
|
||
|
|
2.54071727310058 2.65864336644201 2.94192092693410
|
||
|
|
2.98537670707155 3.69592987620534 3.77000224671027
|
||
|
|
0.234652607488001 0.717601256707188 0.843863253708062
|
||
|
|
1.29216411509330 1.36495699837025 1.74438958333342
|
||
|
|
2.04892117101006 2.13577192131675 2.51070474122047
|
||
|
|
3.28576822533551
|
||
|
|
@CHECKOUT-I, Total execution time (CPU/WALL): 7.14/ 0.54 seconds.
|
||
|
|
--executable xvtran finished with status 0 in 1.07 seconds (walltime).
|
||
|
|
--invoking executable--
|
||
|
|
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xintprc
|
||
|
|
@GETMEM-I, Allocated 171661 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) = -228.643312572484 a.u.
|
||
|
|
E2(AA) = -0.093684343380 a.u.
|
||
|
|
E2(AB) = -0.520081687065 a.u.
|
||
|
|
E2(TOT) = -0.707450373824 a.u.
|
||
|
|
Total MP2 energy = -229.350762946308 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 42 40]-0.01810 [ 13 13 40 42]-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): 3.53/ 0.56 seconds.
|
||
|
|
--executable xintprc finished with status 0 in 1.14 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 DIIS to accelerate the convergence of T3
|
||
|
|
Using immediate high-order contributions
|
||
|
|
Performing 2 CCSDT sub-iterations
|
||
|
|
Damping factor for T3: 0.000000
|
||
|
|
Damping factor for T4: 0.000000
|
||
|
|
|
||
|
|
Transposes are coarse-threaded
|
||
|
|
|
||
|
|
Memory limit: 167.638 GiB
|
||
|
|
Minimum memory requirement: 109.028 MiB
|
||
|
|
Compromise memory amount: 8.961 GiB
|
||
|
|
Optimal memory requirement: 92.002 GiB
|
||
|
|
|
||
|
|
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 - 318.085 MiB
|
||
|
|
<Ab|Cd> 233 52.803 MiB Yes - 154.696 GiB
|
||
|
|
<Ab|Ci> 30 9.615 MiB Yes - 12.536 GiB
|
||
|
|
<Ab|Ij> 16 1.755 MiB Yes - 2.780 GiB
|
||
|
|
<Ai|Bj> 25 1.755 MiB Yes - 289.609 MiB
|
||
|
|
<Aj|bI> 21 1.755 MiB No - 0 B
|
||
|
|
<Ij|Ka> 10 329.156 KiB Yes - 530.379 MiB
|
||
|
|
<Ij|Kl> 13 60.633 KiB Yes - 4.441 MiB
|
||
|
|
F(EA) 92:0 11.891 KiB Yes - 4.703 MiB
|
||
|
|
F(EM) 93:0 2.250 KiB Yes - 945.000 KiB
|
||
|
|
F(MI) 91:0 456 B Yes - 240.469 KiB
|
||
|
|
Q(AI) 190:2 2.250 KiB Yes - 810.000 KiB
|
||
|
|
Q(Ab,Ij) 50 1.755 MiB Yes - 2.623 GiB
|
||
|
|
QQ(Ab,Ij) 3 1.755 MiB Yes - 421.249 MiB
|
||
|
|
T(AI) 90:0 2.250 KiB Yes - 3.232 MiB
|
||
|
|
T(Ab,Ij) 46 1.755 MiB Yes - 3.243 GiB
|
||
|
|
W(Mn,Ij) 53 60.633 KiB Yes - 26.645 MiB
|
||
|
|
W~(Ab,Ej) 130 9.615 MiB Yes - 16.446 GiB
|
||
|
|
W~(EM,bj) 56 1.755 MiB Yes - 1.568 GiB
|
||
|
|
W~(Em,Bj) 58 1.755 MiB Yes - 1.877 GiB
|
||
|
|
W~(Ij,Mb) 110 329.156 KiB Yes - 351.979 MiB
|
||
|
|
W~~(Ab,Ej) 169 9.615 MiB Yes - 5.916 GiB
|
||
|
|
W~~(EM,bj) 76 1.755 MiB Yes - 789.841 MiB
|
||
|
|
W~~(Em,Bj) 78 1.755 MiB Yes - 789.841 MiB
|
||
|
|
W~~(Ij,Mb) 165 329.156 KiB Yes - 202.508 MiB
|
||
|
|
Z(AI) 90:2 2.250 KiB Yes - 810.000 KiB
|
||
|
|
Z(Ab,Ij) 63 1.755 MiB Yes - 631.873 MiB
|
||
|
|
Q(abc,ijk) Q3FILE 319.713 MiB Yes 1 18.733 GiB
|
||
|
|
T(abc,ijk) T3FILE 319.713 MiB Yes 1 56.200 GiB
|
||
|
|
T(abcd,ijkl) - 83.022 GiB No 1 0 B
|
||
|
|
T3_1 T3_1 319.713 MiB Yes 1 9.367 GiB
|
||
|
|
T3_2 T3_2 319.713 MiB Yes 1 4.683 GiB
|
||
|
|
T3_3 T3_3 319.713 MiB Yes 1 4.683 GiB
|
||
|
|
T3_4 T3_4 319.713 MiB Yes 1 4.683 GiB
|
||
|
|
T3_5 T3_5 319.713 MiB Yes 1 4.683 GiB
|
||
|
|
W(abc,ije) WABCIJE 4.602 GiB Yes 1 138.057 GiB
|
||
|
|
W(abm,ijk) WABMIJK 154.671 MiB Yes 1 4.531 GiB
|
||
|
|
Z(abc,ijk) Z3FILE 319.713 MiB Yes 1 51.516 GiB
|
||
|
|
Z(abcd,ijkl) - 83.022 GiB No 1 0 B
|
||
|
|
Z3_1 Z3_1 319.713 MiB Yes 1 9.367 GiB
|
||
|
|
Z3_2 Z3_2 319.713 MiB Yes 1 9.367 GiB
|
||
|
|
Z3_3 Z3_3 319.713 MiB Yes 1 9.367 GiB
|
||
|
|
Z3_4 Z3_4 319.713 MiB Yes 1 9.367 GiB
|
||
|
|
Z3_5 Z3_5 319.713 MiB Yes 1 9.367 GiB
|
||
|
|
|
||
|
|
Simulation and memory analysis took 16.656 seconds
|
||
|
|
|
||
|
|
MP2 correlation energy: -0.707450373824315
|
||
|
|
|
||
|
|
Non-iterative calculation of MP2 took 0.188 cpu seconds and 0.010 walltime seconds at 1.349 Gflops/sec
|
||
|
|
|
||
|
|
Total MP2 energy: -229.350762946308038
|
||
|
|
|
||
|
|
Beginning iterative solution of CC4 equations:
|
||
|
|
|
||
|
|
It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s)
|
||
|
|
-------------------------------------------------------------------------------------
|
||
|
|
1 -0.763375159102744 3.28785e-03 6.98171e-03 4.80884e-04 22621.529 1196.376
|
||
|
|
2 -0.766433762900516 5.88798e-04 1.62319e-03 1.10295e-04 23062.492 1229.456
|
||
|
|
3 -0.766857072881060 1.23168e-04 2.49712e-04 3.48802e-05 23807.750 1282.923
|
||
|
|
4 -0.766869333160990 1.85847e-05 1.98072e-05 1.06542e-05 24460.077 1332.728
|
||
|
|
5 -0.766866389167529 1.49279e-06 1.58229e-06 2.17366e-06 25199.102 1390.896
|
||
|
|
|
||
|
|
A I A I A I
|
||
|
|
-------------------------- -------------------------- --------------------------
|
||
|
|
19 17 -0.0297256743386 31 17 0.0116307205787 25 15 0.0075767455010
|
||
|
|
19 12 0.0286586556753 36 17 -0.0107385016684 21 14 -0.0074621820902
|
||
|
|
34 18 0.0227581299395 25 16 -0.0100970812397 45 17 0.0074604919856
|
||
|
|
23 18 0.0168465032737 27 16 -0.0093740175532 26 13 0.0071607167867
|
||
|
|
51 18 0.0135429419447 53 17 0.0076606092376 49 17 0.0066118894725
|
||
|
|
|
||
|
|
A B I J A B I J
|
||
|
|
------------------------------------ ------------------------------------
|
||
|
|
19 19 18 18 -0.1082304819777 23 19 12 18 -0.0301860542543
|
||
|
|
23 23 18 18 -0.0621899371619 36 19 18 18 -0.0274304417538
|
||
|
|
23 19 18 17 -0.0611568155877 19 36 18 18 -0.0274304417538
|
||
|
|
19 23 17 18 -0.0611568155877 19 23 12 18 -0.0229486425034
|
||
|
|
19 19 17 17 -0.0594078338407 23 19 18 12 -0.0229486425034
|
||
|
|
23 23 17 17 -0.0589677787849 19 23 18 17 -0.0213253760558
|
||
|
|
19 19 12 12 -0.0367239396211 23 19 17 18 -0.0213253760558
|
||
|
|
19 23 18 12 -0.0301860542543
|
||
|
|
|
||
|
|
It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s)
|
||
|
|
-------------------------------------------------------------------------------------
|
||
|
|
6 -0.766866336061061 5.68331e-07 3.26099e-07 3.59252e-07 25462.752 1419.642
|
||
|
|
7 -0.766866267531340 1.02660e-07 3.63553e-08 4.61834e-08 25861.423 1441.941
|
||
|
|
8 -0.766866256888079 1.71035e-08 5.77081e-09 4.83505e-09 26140.130 1463.487
|
||
|
|
|
||
|
|
CC4 iterations converged in 8 cycles and 10757.452 seconds (1344.682 s/it.) at 11.883 Gflops/sec
|
||
|
|
|
||
|
|
Total CC4 energy: -229.410178829371802
|
||
|
|
|
||
|
|
@CHECKOUT-I, Total execution time (CPU/WALL): 196656.36/ 10778.59 seconds.
|
||
|
|
--executable xncc finished with status 0 in 10780.64 seconds (walltime).
|
||
|
|
The final electronic energy is -229.410178829371802 a.u.
|
||
|
|
This computation required 10792.12 seconds (walltime).
|