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--invoking executable--
/apps/chem/CFour/v2_shmem/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
node17.service
Tue Nov 21 16:20:52 CET 2023
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
Geometry optimization at CCSD(T) level
O
C 1 RCO
H 2 RCH 1 A1
F 2 RCF 1 A2 3 D
RCO = 1.183591133468727
RCH = 1.091999911697029
A1 = 127.514050826541677
RCF = 1.340384824356905
A2 = 122.960466953320505
D = 180.000000000000000
*ACES2(BASIS=PVTZ,SPHERICAL=1,LINDEP_TOL=20
CALC=CCSD(T)
CHARGE=0
FROZEN_CORE=ON
ABCD=MULTIPASS
VIB=ANALYTIC
FCGRADNEW=NEW
MEMORY_SIZE=500000000)
********************************************************************************
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT MULTIPASS [ 1] ***
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 PVTZ [ 14] ***
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 CCSD(T) [ 22] ***
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 VCC [ 0] ***
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 INTERNAL [ 0] ***
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 SECOND [ 2] ***
DEVMEM_SIZE IDVMEM 50000000 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 40 ***
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 20 ***
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 500000000 words
MEM_UNIT IMEMU INTEGERWORDS[ 0] ***
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 CANONICAL [ 1] ***
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 ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC RHF [ 0] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS ON [ 1] ***
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- 7 ***
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 OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 5 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM ON [ 1] ***
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 ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB ANALYTIC [ 1] ***
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] ***
-------------------------------------------------------------------
4 entries found in Z-matrix
Job Title : Geometry optimization at CCSD(T) level
There are 6 unique internal coordinates.
Of these, 0 will be optimized.
User supplied Z-matrix:
--------------------------------------------------------------------------------
SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE
TO (ANGST) WRT (DEG) WRT (DEG)
--------------------------------------------------------------------------------
O
C 1 RCO
H 2 RCH 1 A1
F 2 RCF 1 A2 3 D
*Initial values for internal coordinates*
Name Value
RCO 1.1835911335
RCH 1.0919999117
A1 127.5140508265
RCF 1.3403848244
A2 122.9604669533
D 180.0000000000
--------------------------------------------------------------------------------
filter applied
filter applied
filter applied
filter applied
Rotational constants (in cm-1):
0.3469504142 0.3912399914 3.0648492398
Rotational constants (in MHz):
10401.3132053185 11729.0815133069 91881.8815727360
********************************************************************************
The full molecular point group is C s .
The largest Abelian subgroup of the full molecular point group is C s .
The computational point group is C s .
********************************************************************************
--------------------------------------------------------------------------------
Analysis of internal coordinates specified by Z-matrix
--------------------------------------------------------------------------------
*The nuclear repulsion energy is 67.322333311744700 a.u.
*There are 5 degrees of freedom within the tot. symm. molecular subspace.
*Z-matrix requests optimization of 0 coordinates.
*The optimization is constrained.
*The following 5 parameters can have non-zero
derivatives within the totally symmetric subspace:
A1 [ 3] A2 [ 5] RCH [ 2] RCF [ 4] RCO [ 1]
*The following 0 parameters are to be optimized:
*The following coordinates must be varied in an unconstrained optimization.
A1 [ 3] A2 [ 5] RCH [ 2] RCF [ 4] RCO [ 1]
--------------------------------------------------------------------------------
----------------------------------------------------------------
Coordinates used in calculation (QCOMP)
----------------------------------------------------------------
Z-matrix Atomic Coordinates (in bohr)
Symbol Number X Y Z
----------------------------------------------------------------
O 8 2.17744275 0.40789049 -0.00000000
C 6 0.27997681 -0.77629146 0.00000000
H 1 0.08053005 -2.83021169 0.00000000
F 9 -2.01432154 0.29706087 -0.00000000
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
O C H F
[ 1] [ 2] [ 3] [ 4]
O [ 1] 0.00000
C [ 2] 1.18359 0.00000
H [ 3] 2.04144 1.09200 0.00000
F [ 4] 2.21896 1.34039 1.99186 0.00000
rotcon2
Rotational constants (in cm-1):
3.0648492398 0.3912399914 0.3469504142
Rotational constants (in MHz):
91881.8815727361 11729.0815133069 10401.3132053185
ECPDATA file not present. Using default ECPDATA.
There are 3 frozen-core orbitals.
There are 104 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 0.67 seconds.
--executable xjoda finished with status 0 in 0.77 seconds (walltime).
--invoking executable--
/apps/chem/CFour/v2_shmem/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) ***
Geometry optimization at CCSD(T) level
4 1 Z 0.10E-08 0 0
9999.00 3.00
8.00000000 1 4 1 1 1 1
O #1 2.177442749953100 0.407890488448414 -0.000000000000000
10 4
15330.000000000000 5.0799999999999999E-004 0.0000000000000000
2299.0000000000000 3.9290000000000002E-003 0.0000000000000000
522.39999999999998 2.0243000000000001E-002 0.0000000000000000
147.30000000000001 7.9181000000000001E-002 0.0000000000000000
47.549999999999997 0.23068700000000000 0.0000000000000000
16.760000000000002 0.43311800000000000 0.0000000000000000 -
6.2069999999999999 0.35026000000000002 0.0000000000000000 -
1.7520000000000000 4.2728000000000002E-002 1.0000000000000000
0.68820000000000003 -8.1539999999999998E-003 0.0000000000000000
0.23840000000000000 2.3809999999999999E-003 0.0000000000000000
5 3
34.460000000000001 0.0000000000000000 1.5928000000000001E-002
7.7489999999999997 0.0000000000000000 9.9739999999999995E-002
2.2799999999999998 0.0000000000000000 0.31049199999999999
0.71560000000000001 1.0000000000000000 0.49102600000000002
0.21400000000000000 0.0000000000000000 0.33633700000000000
2 2
2.3140000000000001 1.0000000000000000 0.0000000000000000
0.64500000000000002 0.0000000000000000 1.0000000000000000
1 1
1.4279999999999999 1.0000000000000000
6.00000000 1 4 1 1 1 1
C #2 0.279976814681048 -0.776291457328008 0.000000000000001
10 4
8236.0000000000000 5.3100000000000000E-004 0.0000000000000000
1235.0000000000000 4.1079999999999997E-003 0.0000000000000000
280.80000000000001 2.1087000000000002E-002 0.0000000000000000
79.269999999999996 8.1852999999999995E-002 0.0000000000000000
25.590000000000000 0.23481700000000000 0.0000000000000000
8.9969999999999999 0.43440099999999998 0.0000000000000000 -
3.3190000000000000 0.34612900000000002 0.0000000000000000 -
0.90590000000000004 3.9378000000000003E-002 1.0000000000000000
0.36430000000000001 -8.9829999999999997E-003 0.0000000000000000
0.12850000000000000 2.3850000000000000E-003 0.0000000000000000
5 3
18.710000000000001 0.0000000000000000 1.4031000000000000E-002
4.1330000000000000 0.0000000000000000 8.6865999999999999E-002
1.2000000000000000 0.0000000000000000 0.29021599999999997
0.38269999999999998 1.0000000000000000 0.50100800000000001
0.12089999999999999 0.0000000000000000 0.34340599999999999
Running with 1 threads/proc
2 2
1.0970000000000000 1.0000000000000000 0.0000000000000000
0.31800000000000000 0.0000000000000000 1.0000000000000000
1 1
0.76100000000000001 1.0000000000000000
1.00000000 1 3 1 1 1
H #3 0.080530047994670 -2.830211691965467 0.000000000000003
5 3
33.869999999999997 0.0000000000000000 6.0679999999999996E-003
5.0949999999999998 0.0000000000000000 4.5308000000000001E-002
1.1590000000000000 0.0000000000000000 0.20282200000000000
0.32579999999999998 1.0000000000000000 0.50390299999999999
0.10270000000000000 0.0000000000000000 0.38342100000000001
2 2
1.4070000000000000 1.0000000000000000 0.0000000000000000
0.38800000000000001 0.0000000000000000 1.0000000000000000
1 1
1.0569999999999999 1.0000000000000000
9.00000000 1 4 1 1 1 1
F #4 -2.014321542114508 0.297060867641023 -0.000000000000000
10 4
19500.000000000000 5.0699999999999996E-004 0.0000000000000000
2923.0000000000000 3.9230000000000003E-003 0.0000000000000000
664.50000000000000 2.0199999999999999E-002 0.0000000000000000
187.50000000000000 7.9009999999999997E-002 0.0000000000000000
60.619999999999997 0.23043900000000000 0.0000000000000000
21.420000000000002 0.43287199999999998 0.0000000000000000 -
7.9500000000000002 0.34996400000000000 0.0000000000000000 -
2.2570000000000001 4.3233000000000001E-002 1.0000000000000000
0.88149999999999995 -7.8919999999999997E-003 0.0000000000000000
0.30409999999999998 2.3839999999999998E-003 0.0000000000000000
5 3
43.880000000000003 0.0000000000000000 1.6664999999999999E-002
9.9260000000000002 0.0000000000000000 0.10447200000000000
2.9300000000000002 0.0000000000000000 0.31725999999999999
0.91320000000000001 1.0000000000000000 0.48734300000000003
0.26719999999999999 0.0000000000000000 0.33460400000000001
2 2
3.1070000000000002 1.0000000000000000 0.0000000000000000
0.85499999999999998 0.0000000000000000 1.0000000000000000
1 1
1.9170000000000000 1.0000000000000000
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 : 67.3223333117 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS.
@TWOEL-I, 3206888 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 2781786 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 1449704 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 7438378.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 5.57/ 6.60 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 5.59/ 6.64 seconds.
--executable xvmol finished with status 0 in 6.76 seconds (walltime).
--invoking executable--
/apps/chem/CFour/v2_shmem/bin/xvmol2ja
@GETMEM-I, Allocated 3814 MB of main memory.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds.
--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime).
--invoking executable--
/apps/chem/CFour/v2_shmem/bin/xvscf
There are 104 functions in the AO basis.
There are 2 irreducible representations.
Irrep # of functions
1 70
2 34
Parameters for SCF calculation:
SCF reference function: RHF
Maximum number of iterations: 150
Full symmetry point group: C s
Computational point group: C s
Initial density matrix: MOREAD
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 546072 words required.
Fock matrices are constructed from AO integral file.
@GETMEM-I, Allocated 4 MB of main memory.
Initialization and symmetry analysis required 0.001 seconds.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 10 2
Beta population by irrep: 10 2
total no. of electrons in initial guess : 0.0000000000000000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 67.322333311744700 0.0000000000D+00
current occupation vector
10 2
10 2
1 -181.440454319201791 0.1156310638D+02
current occupation vector
10 2
10 2
2 -181.703107147471229 0.9314914196D+02
current occupation vector
11 1
11 1
3 -199.239298515414731 0.9317652601D+02
current occupation vector
10 2
10 2
4 -185.573114326252039 0.1567863607D+02
current occupation vector
10 2
10 2
5 -199.986852013179856 0.1566740146D+02
current occupation vector
10 2
10 2
6 -185.100688731544579 0.1357509860D+02
current occupation vector
10 2
10 2
7 -199.896864870893836 0.1356160223D+02
current occupation vector
10 2
10 2
8 -184.791995671855943 0.1250885063D+02
current occupation vector
10 2
10 2
9 -209.761686716395246 0.1239555075D+02
current occupation vector
10 2
10 2
10 -212.732961161364955 0.1063867806D+01
current occupation vector
10 2
10 2
11 -212.819567839310338 0.2746459450D+00
current occupation vector
10 2
10 2
12 -212.829193372191611 0.1196623781D+00
current occupation vector
10 2
10 2
13 -212.831230104860850 0.4460382874D-01
current occupation vector
10 2
10 2
14 -212.831537794421905 0.1484732738D-01
current occupation vector
10 2
10 2
15 -212.831607037032683 0.1158953883D-01
current occupation vector
10 2
10 2
16 -212.831616022282759 0.3943598898D-02
current occupation vector
10 2
10 2
17 -212.831617121232711 0.1696947940D-02
current occupation vector
10 2
10 2
18 -212.831617213206385 0.4361463779D-03
current occupation vector
10 2
10 2
19 -212.831617217863510 0.8633995712D-04
current occupation vector
10 2
10 2
20 -212.831617218046489 0.1564437060D-04
current occupation vector
10 2
10 2
21 -212.831617218063656 0.6362570710D-05
current occupation vector
10 2
10 2
22 -212.831617218067009 0.2689315759D-05
current occupation vector
10 2
10 2
23 -212.831617218067862 0.7319114064D-06
current occupation vector
10 2
10 2
24 -212.831617218067805 0.2413163802D-06
current occupation vector
10 2
10 2
SCF has converged.
Density matrix saved to file den.dat
total electron number: 23.999999999999972
E(SCF)= -212.831617218065531 0.5289537364D-07
Eigenvector printing suppressed.
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 17 Partial Blocksize 2
@PUTMOS-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 17 Partial Blocksize 2
@PUTFOCK-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -26.3444645776 -716.8693260901 A' A' (1)
2 2 -20.5989889411 -560.5269857292 A' A' (1)
3 3 -11.4349445107 -311.1606592393 A' A' (1)
4 4 -1.6706565744 -45.4608765770 A' A' (1)
5 5 -1.4429661519 -39.2651051939 A' A' (1)
6 6 -0.9135215563 -24.8581853135 A' A' (1)
7 7 -0.7936357475 -21.5959266053 A' A' (1)
8 71 -0.7301530287 -19.8684740038 A'' A'' (2)
9 8 -0.7286107112 -19.8265054114 A' A' (1)
10 9 -0.6389868815 -17.3877170191 A' A' (1)
11 72 -0.5545146951 -15.0891119696 A'' A'' (2)
12 10 -0.5113716324 -13.9151295490 A' A' (1)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
13 73 0.1333090640 3.6275240510 A'' A'' (2)
14 11 0.1522555992 4.1430854835 A' A' (1)
15 12 0.2793325121 7.6010240830 A' A' (1)
16 13 0.2914722402 7.9313628781 A' A' (1)
17 74 0.4103393971 11.1659026581 A'' A'' (2)
18 14 0.4684674862 12.7476483775 A' A' (1)
19 15 0.5396524592 14.6846899704 A' A' (1)
20 16 0.5791423883 15.7592655716 A' A' (1)
21 17 0.6895646109 18.7640070072 A' A' (1)
22 18 0.7317361205 19.9115521239 A' A' (1)
23 75 0.7710469562 20.9812543454 A'' A'' (2)
24 19 0.8021318657 21.8271177340 A' A' (1)
25 76 0.8392345358 22.8367327166 A'' A'' (2)
26 20 0.8862916820 24.1172227630 A' A' (1)
27 77 0.9994549592 27.1965520854 A'' A'' (2)
28 21 1.0007487960 27.2317591739 A' A' (1)
29 78 1.0423401612 28.3635177600 A'' A'' (2)
30 22 1.0603867217 28.8545896377 A' A' (1)
31 23 1.1614098900 31.6035698022 A' A' (1)
32 79 1.1829631788 32.1900646069 A'' A'' (2)
33 24 1.3441257167 36.5755202141 A' A' (1)
34 25 1.3759825692 37.4423892429 A' A' (1)
35 26 1.5643465923 42.5680348925 A' A' (1)
36 27 1.7193028511 46.7846090621 A' A' (1)
37 80 1.8586704733 50.5769948621 A'' A'' (2)
38 28 1.8627565229 50.6881819248 A' A' (1)
39 29 1.9506962484 53.0811435117 A' A' (1)
40 81 2.0844289868 56.7201963290 A'' A'' (2)
41 30 2.2238585919 60.5142687709 A' A' (1)
42 82 2.2247095757 60.5374252174 A'' A'' (2)
43 31 2.2560533255 61.3903320107 A' A' (1)
44 32 2.3793298556 64.7448569359 A' A' (1)
45 83 2.4090467887 65.5534957963 A'' A'' (2)
46 84 2.5137653148 68.4030317589 A'' A'' (2)
47 33 2.5704999562 69.9468598365 A' A' (1)
48 34 2.6581164253 72.3310251704 A' A' (1)
49 35 2.7439921653 74.6678228556 A' A' (1)
50 36 2.8679427998 78.0406910943 A' A' (1)
51 37 2.9575815123 80.4798844691 A' A' (1)
52 85 2.9929299973 81.4417656460 A'' A'' (2)
53 86 3.1818728019 86.5831607437 A'' A'' (2)
54 38 3.1967472712 86.9879156285 A' A' (1)
55 87 3.2459654921 88.3272115081 A'' A'' (2)
56 39 3.3930880897 92.3306209187 A' A' (1)
57 88 3.4447597014 93.7366769568 A'' A'' (2)
58 40 3.4982676675 95.1927027364 A' A' (1)
59 41 3.6372535059 98.9746996708 A' A' (1)
60 89 3.6621700794 99.6527141058 A'' A'' (2)
61 42 3.6748889093 99.9988110626 A' A' (1)
62 43 3.7536908830 102.1431217822 A' A' (1)
63 44 3.8145187487 103.7983321569 A' A' (1)
64 90 3.9313194101 106.9766397369 A'' A'' (2)
65 91 4.1178868483 112.0533978256 A'' A'' (2)
66 45 4.2132056883 114.6471553266 A' A' (1)
67 46 4.3423200660 118.1605361605 A' A' (1)
68 92 4.5113584644 122.7603048300 A'' A'' (2)
69 47 4.6689193566 127.0477546751 A' A' (1)
70 48 4.8173367371 131.0863969203 A' A' (1)
71 93 4.9608355554 134.9911982824 A'' A'' (2)
72 49 5.0832525622 138.3223343878 A' A' (1)
73 94 5.2106878361 141.7900244860 A'' A'' (2)
74 50 5.2681332032 143.3531923958 A' A' (1)
75 51 5.3654209679 146.0005270600 A' A' (1)
76 52 5.5879598471 152.0561178219 A' A' (1)
77 53 5.6081733830 152.6061560977 A' A' (1)
78 95 5.6208721291 152.9517065472 A'' A'' (2)
79 96 6.0719318663 165.2256659920 A'' A'' (2)
80 54 6.1542967526 167.4669284913 A' A' (1)
81 55 6.4200823732 174.6993229159 A' A' (1)
82 97 6.6040764670 179.7060567453 A'' A'' (2)
83 56 6.6263141354 180.3111744672 A' A' (1)
84 98 6.8215694906 185.6243427985 A'' A'' (2)
85 57 6.8620392817 186.7255818001 A' A' (1)
86 58 7.0132968981 190.8415107923 A' A' (1)
87 99 7.2550223281 197.4191941446 A'' A'' (2)
88 59 7.3095256162 198.9023040148 A' A' (1)
89 60 7.3599493427 200.2744033675 A' A' (1)
90 100 7.3712643540 200.5823004804 A'' A'' (2)
91 61 7.4789704641 203.5131327362 A' A' (1)
92 101 7.5262688581 204.8001874703 A'' A'' (2)
93 62 7.6050199164 206.9431127088 A' A' (1)
94 102 7.7516282383 210.9325279663 A'' A'' (2)
95 63 7.8474343625 213.5395451444 A' A' (1)
96 64 8.3845721217 228.1558066477 A' A' (1)
97 103 8.9055742896 242.3329963918 A'' A'' (2)
98 65 8.9263300225 242.8977885975 A' A' (1)
99 104 9.3256674935 253.7643136265 A'' A'' (2)
100 66 9.3806028947 255.2591818918 A' A' (1)
101 67 9.5107275622 258.8000541079 A' A' (1)
102 68 10.5536559676 287.1795788052 A' A' (1)
103 69 11.8495330695 322.4421874638 A' A' (1)
104 70 13.6490857781 371.4105061663 A' A' (1)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 2.21/ 3.18 seconds.
--executable xvscf finished with status 0 in 3.30 seconds (walltime).
--invoking executable--
/apps/chem/CFour/v2_shmem/bin/xvtran
@GETMEM-I, Allocated 3814 MB of main memory.
Full RHF integral transformation
Frozen-core orbitals requested within analytic derivative calculation
Transformation of IIII integrals :
1 pass through the AO integral file was required.
3206888 AO integrals were read.
3266165 MO integrals were written to HF2.
Transformation of IIJJ integrals :
1 pass through the AO integral file was required.
1449704 AO integrals were read.
1478575 MO integrals were written to HF2.
Transformation of IJIJ integrals :
1 pass through the AO integral file was required.
2781786 AO integrals were read.
2833390 MO integrals were written to HF2.
Summary of active molecular orbitals:
------------------------------------------------------------------------
Index Eigenvalue Symmetry Index Eigenvalue Symmetry
------------------------------------------------------------------------
1 -26.3444646 1 53 5.3654210 1
2 -20.5989889 1 54 5.5879598 1
3 -11.4349445 1 55 5.6081734 1
4 -1.6706566 1 56 6.1542968 1
5 -1.4429662 1 57 6.4200824 1
6 -0.9135216 1 58 6.6263141 1
7 -0.7936357 1 59 6.8620393 1
8 -0.7286107 1 60 7.0132969 1
9 -0.6389869 1 61 7.3095256 1
10 -0.5113716 1 62 7.3599493 1
11 -0.7301530 2 63 7.4789705 1
12 -0.5545147 2 64 7.6050199 1
13 0.1522556 1 65 7.8474344 1
14 0.2793325 1 66 8.3845721 1
15 0.2914722 1 67 8.9263300 1
16 0.4684675 1 68 9.3806029 1
17 0.5396525 1 69 9.5107276 1
18 0.5791424 1 70 10.5536560 1
19 0.6895646 1 71 11.8495331 1
20 0.7317361 1 72 13.6490858 1
21 0.8021319 1 73 0.1333091 2
22 0.8862917 1 74 0.4103394 2
23 1.0007488 1 75 0.7710470 2
24 1.0603867 1 76 0.8392345 2
25 1.1614099 1 77 0.9994550 2
26 1.3441257 1 78 1.0423402 2
27 1.3759826 1 79 1.1829632 2
28 1.5643466 1 80 1.8586705 2
29 1.7193029 1 81 2.0844290 2
30 1.8627565 1 82 2.2247096 2
31 1.9506962 1 83 2.4090468 2
32 2.2238586 1 84 2.5137653 2
33 2.2560533 1 85 2.9929300 2
34 2.3793299 1 86 3.1818728 2
35 2.5705000 1 87 3.2459655 2
36 2.6581164 1 88 3.4447597 2
37 2.7439922 1 89 3.6621701 2
38 2.8679428 1 90 3.9313194 2
39 2.9575815 1 91 4.1178868 2
40 3.1967473 1 92 4.5113585 2
41 3.3930881 1 93 4.9608356 2
42 3.4982677 1 94 5.2106878 2
43 3.6372535 1 95 5.6208721 2
44 3.6748889 1 96 6.0719319 2
45 3.7536909 1 97 6.6040765 2
46 3.8145187 1 98 6.8215695 2
47 4.2132057 1 99 7.2550223 2
48 4.3423201 1 100 7.3712644 2
49 4.6689194 1 101 7.5262689 2
50 4.8173367 1 102 7.7516282 2
51 5.0832526 1 103 8.9055743 2
52 5.2681332 1 104 9.3256675 2
------------------------------------------------------------------------
-26.344464577648118 -20.598988941121497 -11.434944510732599 -1.6706565744462818 -1.4429661519486630 -0.91352155633266885 -0.79363574750536148 -0.72861071118565313 -0.63898688146336735 -0.51137163239692374 -0.73015302866892218 -0.55451469511015927 0.15225559915985762 0.27933251210448079 0.29147224018356582 0.46846748620465611 0.53965245921440264 0.57914238831283915 0.68956461093297439 0.73173612054898496 0.80213186566525108 0.88629168199627661 1.0007487959590342 1.0603867217447687 1.1614098900323779 1.3441257166694536 1.3759825692261738 1.5643465922593534 1.7193028511033845 1.8627565228745675 1.9506962483822541 2.2238585918753953 2.2560533254873238 2.3793298556048863 2.5704999561511519 2.6581164252914178 2.7439921652652277 2.8679427997870590 2.9575815123438769 3.1967472711616169 3.3930880896969282 3.4982676675091211 3.6372535058559166 3.6748889092723855 3.7536908829927702 3.8145187486819454 4.2132056882724225 4.3423200659645920 4.6689193565631308 4.8173367371049123 5.0832525621537386 5.2681332032475696 5.3654209679017724 5.5879598470511294 5.6081733829727156 6.1542967525592269 6.4200823731689081 6.6263141354004409 6.8620392816965357 7.0132968981010153 7.3095256162111033 7.3599493426514897 7.4789704641128099 7.6050199163629504 7.8474343625035337 8.3845721216689881 8.9263300225106548 9.3806028947350715 9.5107275621960650 10.553655967568654 11.849533069450153 13.649085778060206 0.13330906399269549 0.41033939708246087 0.77104695623165886 0.83923453581591312 0.99945495918484506 1.0423401612147773 1.1829631788164916 1.8586704732587518 2.0844289867655688 2.2247095756786486 2.4090467887161924 2.5137653148078924 2.9929299973041794 3.1818728019425411 3.2459654920794514 3.4447597014429201 3.6621700793735061 3.9313194101286086 4.1178868482516480 4.5113584644144948 4.9608355554017187 5.2106878361076658 5.6208721290940673 6.0719318662790238 6.6040764669565739 6.8215694906010285 7.2550223280667803 7.3712643540366765 7.5262688581380210 7.7516282382856048 8.9055742896101293 9.3256674934970398
@CHECKOUT-I, Total execution time (CPU/WALL): 4.80/ 5.90 seconds.
--executable xvtran finished with status 0 in 5.92 seconds (walltime).
--invoking executable--
/apps/chem/CFour/v2_shmem/bin/xintprc
@GETMEM-I, Allocated 3814 MB of main memory.
@GMOIAA-I, Processing MO integrals for spin case AA.
@GMOIAA-I, Generation of integral list completed.
TYPE NUMBER
---- --------
PPPP 0
PPPH 2410512
PPHH 317800
PHPH 175164
PHHH 47312
HHHH 1921
TOTAL 2952709
@ST16AB2-I, ABCD integral processing required 1 passes.
@FORMT2-I, Second-order MP correlation energies:
------------------------------------------------
E(SCF) = -212.831617218066 a.u.
E2(AA) = -0.082840627921 a.u.
E2(AB) = -0.473158852426 a.u.
E2(TOT) = -0.638840108267 a.u.
Total MP2 energy = -213.470457326333 a.u.
------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 12 12 73 73]-0.07340 [ 11 11 73 73]-0.02484 [ 12 10 73 15]-0.02129
[ 10 12 15 73]-0.02129 [ 12 12 76 73] 0.01925 [ 12 12 73 76] 0.01925
[ 12 12 76 76]-0.01849 [ 6 6 17 17]-0.01844 [ 12 10 73 17]-0.01793
[ 10 12 17 73]-0.01793 [ 6 6 73 73]-0.01764 [ 11 11 78 78]-0.01712
[ 12 10 73 18] 0.01637 [ 10 12 18 73] 0.01637 [ 12 12 74 73] 0.01599
-----------------------------------------------------------------------------
Norm of T2AB vector ( 634496 symmetry allowed elements): 0.3301448059.
-----------------------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.94/ 2.55 seconds.
--executable xintprc finished with status 0 in 5.18 seconds (walltime).
calling xvcc
--invoking executable--
/apps/chem/CFour/v2_shmem/bin/xvcc
@GETMEM-I, Allocated 3814 MB of main memory.
CCSD(T) energy will be calculated.
The total correlation energy is -0.638840108267 a.u.
The total correlation energy is -0.621308882239 a.u.
Convergence information after 1 iterations:
Largest element of residual vector : 0.31599999E-01.
Largest element of DIIS residual : 0.31599999E-01.
The total correlation energy is -0.640497047069 a.u.
Convergence information after 2 iterations:
Largest element of residual vector : -0.11717190E-01.
Largest element of DIIS residual : -0.89840872E-02.
The total correlation energy is -0.638769029371 a.u.
Convergence information after 3 iterations:
Largest element of residual vector : 0.59975801E-02.
Largest element of DIIS residual : 0.34911021E-02.
The total correlation energy is -0.640495807037 a.u.
Convergence information after 4 iterations:
Largest element of residual vector : -0.98142041E-03.
Largest element of DIIS residual : -0.47773218E-03.
The total correlation energy is -0.640763145137 a.u.
Convergence information after 5 iterations:
Largest element of residual vector : 0.66393022E-03.
Largest element of DIIS residual : 0.22578181E-03.
The total correlation energy is -0.640772627410 a.u.
Convergence information after 6 iterations:
Largest element of residual vector : 0.11173436E-03.
Largest element of DIIS residual : 0.60164017E-04.
The total correlation energy is -0.640775423801 a.u.
Convergence information after 7 iterations:
Largest element of residual vector : 0.58377823E-04.
Largest element of DIIS residual : 0.42175316E-04.
The total correlation energy is -0.640777547187 a.u.
Convergence information after 8 iterations:
Largest element of residual vector : -0.15707472E-04.
Largest element of DIIS residual : -0.91461021E-05.
The total correlation energy is -0.640775174083 a.u.
Convergence information after 9 iterations:
Largest element of residual vector : 0.11517282E-04.
Largest element of DIIS residual : 0.69077174E-05.
The total correlation energy is -0.640776330564 a.u.
Convergence information after 10 iterations:
Largest element of residual vector : -0.39511812E-05.
Largest element of DIIS residual : -0.24923802E-05.
The total correlation energy is -0.640776331160 a.u.
Convergence information after 11 iterations:
Largest element of residual vector : 0.18744425E-05.
Largest element of DIIS residual : 0.87132769E-06.
The total correlation energy is -0.640776474302 a.u.
Convergence information after 12 iterations:
Largest element of residual vector : -0.61509752E-06.
Largest element of DIIS residual : -0.31911447E-06.
The total correlation energy is -0.640776526191 a.u.
Convergence information after 13 iterations:
Largest element of residual vector : 0.29028913E-06.
Largest element of DIIS residual : -0.10757463E-06.
The total correlation energy is -0.640776548512 a.u.
Convergence information after 14 iterations:
Largest element of residual vector : 0.59360073E-07.
Largest element of DIIS residual : -0.27206925E-07.
Amplitude equations converged in 14iterations.
The total correlation energy is -0.640776552729 a.u.
The CC iterations have converged.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 11 73 ] 0.03919 [ 12 73 ] 0.01803 [ 10 15 ] 0.01737
[ 12 74 ]-0.01665 [ 10 14 ]-0.01231 [ 9 15 ] 0.01166
[ 10 17 ] 0.01142 [ 11 74 ]-0.01064 [ 10 18 ]-0.01026
[ 7 17 ]-0.01007 [ 12 76 ] 0.00814 [ 7 18 ] 0.00792
[ 10 13 ]-0.00765 [ 12 79 ] 0.00720 [ 7 14 ] 0.00716
-----------------------------------------------------------------------------
Norm of T1AA vector ( 664 symmetry allowed elements): 0.0667797155.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 12 12 73 73]-0.08719 [ 11 11 73 73]-0.02452 [ 12 12 76 73] 0.02258
[ 12 12 73 76] 0.02258 [ 6 6 17 17]-0.02016 [ 12 10 73 15]-0.02012
[ 10 12 15 73]-0.02012 [ 6 6 73 73]-0.01993 [ 12 12 74 73] 0.01979
[ 12 12 73 74] 0.01979 [ 12 11 73 73]-0.01964 [ 11 12 73 73]-0.01964
[ 12 12 75 73] 0.01831 [ 12 12 73 75] 0.01831 [ 12 12 76 76]-0.01788
-----------------------------------------------------------------------------
Norm of T2AB vector ( 634496 symmetry allowed elements): 0.3522101142.
-----------------------------------------------------------------------------
Summary of iterative solution of CC equations
-----------------------------------------------------------
Correlation Total
Iteration Energy Energy
-----------------------------------------------------------
0 -0.638840108267 -213.470457326333 DIIS
1 -0.621308882239 -213.452926100304 DIIS
2 -0.640497047069 -213.472114265135 DIIS
3 -0.638769029371 -213.470386247437 DIIS
4 -0.640495807037 -213.472113025102 DIIS
5 -0.640763145137 -213.472380363203 DIIS
6 -0.640772627410 -213.472389845476 DIIS
7 -0.640775423801 -213.472392641867 DIIS
8 -0.640777547187 -213.472394765253 DIIS
9 -0.640775174083 -213.472392392149 DIIS
10 -0.640776330564 -213.472393548629 DIIS
11 -0.640776331160 -213.472393549225 DIIS
12 -0.640776474302 -213.472393692367 DIIS
13 -0.640776526191 -213.472393744257 DIIS
14 -0.640776552729 -213.472393770794 DIIS
-----------------------------------------------------------
A miracle has come to pass. The CC iterations have converged.
E(CCSD) = -213.472393770794
E(CCSD + T(CCSD)) = -213.499051351013
E(CCSD(T)) = -213.497256105324
@CHECKOUT-I, Total execution time (CPU/WALL): 103.38/ 108.02 seconds.
--executable xvcc finished with status 0 in 108.66 seconds (walltime).
--invoking executable--
/apps/chem/CFour/v2_shmem/bin/xlambda
@GETMEM-I, Allocated 3814 MB of main memory.
The Lambda equations are solved for CCSD(T).
Initial lambda amplitudes:
Frozen core orbitals in analytic derivative calculation
Convergence information after 1 iterations:
Largest element of residual vector : -0.21211711E-01.
Largest element of DIIS residual : -0.21211711E-01.
Frozen core orbitals in analytic derivative calculation
Convergence information after 2 iterations:
Largest element of residual vector : 0.10373212E-01.
Largest element of DIIS residual : -0.28734429E-02.
Frozen core orbitals in analytic derivative calculation
Convergence information after 3 iterations:
Largest element of residual vector : -0.18454497E-02.
Largest element of DIIS residual : -0.81279344E-03.
Frozen core orbitals in analytic derivative calculation
Convergence information after 4 iterations:
Largest element of residual vector : -0.51527374E-03.
Largest element of DIIS residual : 0.30135778E-03.
Frozen core orbitals in analytic derivative calculation
Convergence information after 5 iterations: