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@JonathonMisiewicz JonathonMisiewicz/ECC.txt Secret
Created Oct 23, 2019

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--invoking executable--
/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/cfour-2.0-hjkzrfqmrmfvexnyvlji4zmpovcjpspy/bin/xinitenv
--executable xinitenv finished with status 0 in 0.08 seconds (walltime).
--invoking executable--
/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/cfour-2.0-hjkzrfqmrmfvexnyvlji4zmpovcjpspy/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 Texas at Austin Universitaet Mainz
Austin, TX 78712, USA D-55099 Mainz, Germany
Version 1.2
n061
Wed Oct 23 09:15:13 EDT 2019
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
Timing Comparison
S 0.0904282062 -0.4095883553 0.0000000000
O 1.3547506908 0.3023925212 0.0000000000
O -0.7450974916 0.1927054620 1.2404690507
H -0.3631668951 1.0551025998 1.4663407894
O -0.7450974916 0.1927054620 -1.2404690507
H -0.3631668951 1.0551025998 -1.4663407894
*CFOUR(CALC_LEVEL=CCSD[T],CC_PROG=ECC
REFERENCE=RHF
BASIS=SPECIAL,ABCDTYPE=AOBASIS
SCF_MAXCYC=500,CC_MAXCYC=500
SCF_CONV=10,CC_CONV=7
MEMORY=7,MEM_UNIT=GB
MULTIPLICITY=1,CHARGE=0
COORDINATES=CARTESIAN)
S:cc-pV(Q+d)Z
O:cc-pV(Q+d)Z
O:cc-pV(Q+d)Z
H:cc-pV(Q+d)Z
O:cc-pV(Q+d)Z
H:cc-pV(Q+d)Z
********************************************************************************
PARALLEL RUN STARTED ON 4 CORES/NODES.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 600 ***
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 500 cycles
CC_PROGRAM ICCPRO ECC [ 1] ***
CHARGE ICHRGE 0 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
D3_ISOTRANS D3ISOT OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL ZERO [ 0] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
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 OFF [ 0] ***
FROZEN_VIRT IFROVI OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT [ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 875000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 0 ***
PROPS IPROPS OFF [ 0] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM OFF [ 0] ***
REFERENCE IREFNC RHF [ 0] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 10 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 500 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 OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS [ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 6 atoms read from ZMAT.
1 S 16 31.97207
2 O 8 15.99491
3 O 8 15.99491
4 H 1 1.00783
5 O 8 15.99491
6 H 1 1.00783
1 S 16 31.97207
2 O 8 15.99491
3 O 8 15.99491
4 H 1 1.00783
5 O 8 15.99491
6 H 1 1.00783
filter applied
filter applied
Rotational constants (in cm-1):
0.1665739476 0.2641562203 0.2911432203
Rotational constants (in MHz):
4993.7620180498 7919.2053665227 8728.2553866680
********************************************************************************
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 .
********************************************************************************
----------------------------------------------------------------
Z-matrix Atomic Coordinates (in bohr)
Symbol Number X Y Z
----------------------------------------------------------------
S 16 0.17099396 -0.77477632 -0.00000000
O 8 2.56031839 0.57049398 -0.00000000
O 8 -1.40783591 0.36351246 2.34414726
H 1 -0.68596955 1.99315317 2.77098308
O 8 -1.40783591 0.36351246 -2.34414726
H 1 -0.68596955 1.99315317 -2.77098308
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
S O O H O
[ 1] [ 2] [ 3] [ 4] [ 5]
S [ 1] 0.00000
O [ 2] 1.45101 0.00000
O [ 3] 1.61234 2.44134 0.00000
H [ 4] 2.12161 2.38075 0.96985 0.00000
O [ 5] 1.61234 2.44134 2.48094 2.86643 0.00000
H [ 6] 2.12161 2.38075 2.86643 2.93268 0.96985
H
[ 6]
H [ 6] 0.00000
Rotational constants (in cm-1):
0.2641562203 0.1665739476 0.2911432203
Rotational constants (in MHz):
7919.2053665227 4993.7620180498 8728.2553866680
There are 289 basis functions.
@GEOPT-W, Archive file not created for single-point calculation.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.12 seconds.
--executable xjoda finished with status 0 in 0.17 seconds (walltime).
--invoking executable--
/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/cfour-2.0-hjkzrfqmrmfvexnyvlji4zmpovcjpspy/bin/xvmol
Parallel version of molecule started on node 0 :
********************************************************************************
Input from MOL file
********************************************************************************
INTGRL 1 0 1 0 0 0 0 0 0
*** CFOUR Program System (Release V0.1) ***
Timing Comparison
4 1 Z 0.10E-08 0 0
9999.00 3.00
16.00000000 1 5 1 1 1 1 1
S #1 0.170993959785116 -0.774776322032957 -0.000000000000000
16 6
727800.000000000 2.360250000000000E-005 -6.521790000000000E-006
1.894060000000000E-006 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
109000.000000000 1.834820000000000E-004 -5.066310000000000E-005
1.469480000000000E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
24800.0000000000 9.642780000000001E-004 -2.668330000000000E-004
7.754600000000001E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
7014.00000000000 4.065370000000000E-003 -1.126010000000000E-003
3.265090000000000E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
2278.00000000000 1.469730000000000E-002 -4.111860000000000E-003
1.196860000000000E-003 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
814.700000000000 4.650810000000000E-002 -1.324540000000000E-002
3.847990000000000E-003 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
313.400000000000 0.125508000000000 -3.770040000000000E-002
1.105390000000000E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
127.700000000000 0.268433000000000 -8.985540000000000E-002
2.646450000000000E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
54.4800000000000 0.384809000000000 -0.167098000000000
5.087710000000000E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
23.8500000000000 0.265372000000000 -0.169354000000000
5.300300000000000E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
9.42800000000000 4.373260000000000E-002 0.127824000000000
-4.255180000000000E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
4.29000000000000 -3.788070000000000E-003 0.564862000000000
-0.250853000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
1.90900000000000 2.180830000000000E-003 0.431767000000000
-0.333152000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
0.627000000000000 -8.369439999999999E-004 3.893980000000000E-002
0.263796000000000 1.00000000000000 0.000000000000000E+000
0.000000000000000E+000
0.287300000000000 4.480880000000000E-004 -7.302600000000000E-003
0.666849000000000 0.000000000000000E+000 1.00000000000000
0.000000000000000E+000
0.117200000000000 -1.252930000000000E-004 1.923270000000000E-003
0.288451000000000 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000
11 5
1546.00000000000 4.411830000000000E-004 -1.131100000000000E-004
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
366.400000000000 3.775710000000000E-003 -9.585810000000000E-004
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
118.400000000000 1.983600000000000E-002 -5.134710000000000E-003
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
44.5300000000000 7.420630000000000E-002 -1.926410000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
18.3800000000000 0.197327000000000 -5.359800000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
7.96500000000000 0.351851000000000 -9.603330000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
3.54100000000000 0.378687000000000 -0.118183000000000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1.59100000000000 0.170931000000000 9.231939999999999E-003
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.620500000000000 1.515870000000000E-002 0.358841000000000
1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
0.242000000000000 6.719810000000000E-005 0.525818000000000
0.000000000000000E+000 1.00000000000000 0.000000000000000E+000
9.014000000000000E-002 4.054910000000000E-004 0.248872000000000
0.000000000000000E+000 0.000000000000000E+000 1.00000000000000
4 4
4.15900000000000 1.00000000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
1.01900000000000 0.000000000000000E+000 1.00000000000000
0.000000000000000E+000 0.000000000000000E+000
0.464000000000000 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000 0.000000000000000E+000
0.194000000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.00000000000000
2 2
0.335000000000000 1.00000000000000 0.000000000000000E+000
0.869000000000000 0.000000000000000E+000 1.00000000000000
1 1
0.683000000000000 1.00000000000000
8.00000000 1 5 1 1 1 1 1
O #2 2.560318390671899 0.570493983758349 -0.000000000000000
12 5
61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
590.900000000000 1.521800000000000E-002 -3.508000000000000E-003
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
192.300000000000 5.242300000000000E-002 -1.215600000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
69.3200000000000 0.145921000000000 -3.626100000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
26.9700000000000 0.305258000000000 -8.299200000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
11.1000000000000 0.398508000000000 -0.152090000000000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
4.68200000000000 0.216980000000000 -0.115331000000000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1.42800000000000 1.759400000000000E-002 0.288979000000000
1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
0.554700000000000 -2.502000000000000E-003 0.586128000000000
0.000000000000000E+000 1.00000000000000 0.000000000000000E+000
0.206700000000000 9.540000000000000E-004 0.277624000000000
0.000000000000000E+000 0.000000000000000E+000 1.00000000000000
6 4
63.4200000000000 6.044000000000000E-003 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
14.6600000000000 4.179900000000000E-002 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
4.45900000000000 0.161143000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
1.53100000000000 0.356731000000000 1.00000000000000
0.000000000000000E+000 0.000000000000000E+000
0.530200000000000 0.448309000000000 0.000000000000000E+000
1.00000000000000 0.000000000000000E+000
0.175000000000000 0.244940000000000 0.000000000000000E+000
0.000000000000000E+000 1.00000000000000
3 3
3.77500000000000 1.00000000000000 0.000000000000000E+000
0.000000000000000E+000
1.30000000000000 0.000000000000000E+000 1.00000000000000
0.000000000000000E+000
0.444000000000000 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000
2 2
2.66600000000000 1.00000000000000 0.000000000000000E+000
0.859000000000000 0.000000000000000E+000 1.00000000000000
1 1
1.84600000000000 1.00000000000000
8.00000000 1 5 1 1 1 1 1
O #3 -1.407835912804770 0.363512457397630 2.344147263175221
12 5
61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
590.900000000000 1.521800000000000E-002 -3.508000000000000E-003
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
192.300000000000 5.242300000000000E-002 -1.215600000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
69.3200000000000 0.145921000000000 -3.626100000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
26.9700000000000 0.305258000000000 -8.299200000000000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
11.1000000000000 0.398508000000000 -0.152090000000000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
4.68200000000000 0.216980000000000 -0.115331000000000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1.42800000000000 1.759400000000000E-002 0.288979000000000
1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
0.554700000000000 -2.502000000000000E-003 0.586128000000000
0.000000000000000E+000 1.00000000000000 0.000000000000000E+000
0.206700000000000 9.540000000000000E-004 0.277624000000000
0.000000000000000E+000 0.000000000000000E+000 1.00000000000000
6 4
63.4200000000000 6.044000000000000E-003 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
14.6600000000000 4.179900000000000E-002 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
4.45900000000000 0.161143000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
1.53100000000000 0.356731000000000 1.00000000000000
0.000000000000000E+000 0.000000000000000E+000
0.530200000000000 0.448309000000000 0.000000000000000E+000
1.00000000000000 0.000000000000000E+000
0.175000000000000 0.244940000000000 0.000000000000000E+000
0.000000000000000E+000 1.00000000000000
3 3
3.77500000000000 1.00000000000000 0.000000000000000E+000
0.000000000000000E+000
1.30000000000000 0.000000000000000E+000 1.00000000000000
0.000000000000000E+000
0.444000000000000 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000
2 2
2.66600000000000 1.00000000000000 0.000000000000000E+000
0.859000000000000 0.000000000000000E+000 1.00000000000000
1 1
1.84600000000000 1.00000000000000
1.00000000 1 4 1 1 1 1
H #4 -0.685969553841189 1.993153172438846 2.770983078065925
6 4
82.6400000000000 2.006000000000000E-003 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
12.4100000000000 1.534300000000000E-002 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
2.82400000000000 7.557899999999999E-002 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.797700000000000 0.256875000000000 1.00000000000000
0.000000000000000E+000 0.000000000000000E+000
0.258100000000000 0.497368000000000 0.000000000000000E+000
1.00000000000000 0.000000000000000E+000
8.989000000000000E-002 0.296133000000000 0.000000000000000E+000
0.000000000000000E+000 1.00000000000000
3 3
2.29200000000000 1.00000000000000 0.000000000000000E+000
0.000000000000000E+000
0.838000000000000 0.000000000000000E+000 1.00000000000000
0.000000000000000E+000
0.292000000000000 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000
2 2
2.06200000000000 1.00000000000000 0.000000000000000E+000
0.662000000000000 0.000000000000000E+000 1.00000000000000
1 1
1.39700000000000 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 : 195.4996404535 a.u.
required memory for a1 array 6402133 words
required memory for a2 array 2664637 words
@GETMEM-I, Allocated 84 MB of main memory.
@MOLECU-I, One electron integrals (CPU/WALL): 0.22/ 0.25 seconds.
@TWOEL-I, 28753089 integrals of symmetry type I I I I
@TWOEL-I, 51194666 integrals of symmetry type I J I J
@TWOEL-I, 25967353 integrals of symmetry type I I J J
@TWOEL-I, Total number of 2-e integrals 105915108.
@MOLECU-I, Two electron integrals (CPU/WALL): 31.54/ 32.11 seconds.
@CHECKOUT-I, Total execution time (CPU/WALL): 32.32/ 33.17 seconds.
--executable xvmol finished with status 0 in 58.34 seconds (walltime).
--invoking executable--
/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/cfour-2.0-hjkzrfqmrmfvexnyvlji4zmpovcjpspy/bin/xvmol2ja
@GETMEM-I, Allocated 6675 MB of main memory.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.06 seconds.
--executable xvmol2ja finished with status 0 in 0.14 seconds (walltime).
--invoking executable--
/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/cfour-2.0-hjkzrfqmrmfvexnyvlji4zmpovcjpspy/bin/xvscf
There are 289 functions in the AO basis.
There are 2 irreducible representations.
Irrep # of functions
1 161
2 128
Parameters for SCF calculation:
SCF reference function: RHF
Maximum number of iterations: 500
Full symmetry point group: C s
Computational point group: C s
Initial density matrix: MOREAD
SCF convergence tolerance: 10**(-10)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 4437806 words required.
Fock matrices are constructed from AO integral file.
@GETMEM-I, Allocated 33 MB of main memory.
Initialization and symmetry analysis required 0.003 seconds.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 14 7
Beta population by irrep: 14 7
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 195.499640453478236 0.0000000000D+00
current occupation vector
14 7
14 7
1 -452.763728025355249 0.1685981661D+04
current occupation vector
14 7
14 7
2 -447.960420938091715 0.1684656193D+04
current occupation vector
12 9
12 9
3 -462.568084710059907 0.1271789383D+04
current occupation vector
15 6
15 6
4 -424.209211185472896 0.1272348905D+04
current occupation vector
12 9
12 9
5 -465.842194131195697 0.1220346640D+04
current occupation vector
15 6
15 6
6 -423.566499319975605 0.1220343382D+04
current occupation vector
12 9
12 9
7 -465.898700593701165 0.1218616468D+04
current occupation vector
15 6
15 6
8 -423.553512079958068 0.1218616284D+04
current occupation vector
12 9
12 9
9 -503.227305180920325 0.6092091789D+03
current occupation vector
15 6
15 6
10 -518.423964897713176 0.1862036583D+03
current occupation vector
15 6
15 6
11 -533.878357740521551 0.1487368573D+03
current occupation vector
15 6
15 6
12 -536.357009529512652 0.3909773935D+01
current occupation vector
15 6
15 6
13 -543.052704302936377 0.4740276560D+02
current occupation vector
15 6
15 6
14 -598.286329250475774 0.1379725994D+03
current occupation vector
15 6
15 6
15 -580.806099585669699 0.1059502100D+03
current occupation vector
13 8
13 8
16 -607.401781515108041 0.7590810983D+01
current occupation vector
15 6
15 6
17 -622.939027926464405 0.9512594915D+01
current occupation vector
14 7
14 7
18 -623.342141392517874 0.4912690925D+00
current occupation vector
14 7
14 7
19 -623.385415377794288 0.1353841407D+00
current occupation vector
14 7
14 7
20 -623.389258589368069 0.6334922182D-01
current occupation vector
14 7
14 7
21 -623.390307371100903 0.2393673644D-01
current occupation vector
14 7
14 7
22 -623.390493989593097 0.1093402275D-01
current occupation vector
14 7
14 7
23 -623.390500144803696 0.1519679940D-02
current occupation vector
14 7
14 7
24 -623.390501346648080 0.1275348248D-02
current occupation vector
14 7
14 7
25 -623.390501491341411 0.3555163237D-03
current occupation vector
14 7
14 7
26 -623.390501512527294 0.1469413685D-03
current occupation vector
14 7
14 7
27 -623.390501514797620 0.5410262586D-04
current occupation vector
14 7
14 7
28 -623.390501515140613 0.2644659500D-04
current occupation vector
14 7
14 7
29 -623.390501515186543 0.8688523677D-05
current occupation vector
14 7
14 7
30 -623.390501515185065 0.1734922090D-05
current occupation vector
14 7
14 7
31 -623.390501515190181 0.6333726570D-06
current occupation vector
14 7
14 7
32 -623.390501515188816 0.3407873133D-06
current occupation vector
14 7
14 7
33 -623.390501515187225 0.9779218901D-07
current occupation vector
14 7
14 7
34 -623.390501515191318 0.2517040554D-07
current occupation vector
14 7
14 7
35 -623.390501515180290 0.1347930600D-07
current occupation vector
14 7
14 7
36 -623.390501515184042 0.8558974807D-08
current occupation vector
14 7
14 7
37 -623.390501515176766 0.2874620542D-08
current occupation vector
14 7
14 7
38 -623.390501515180404 0.1456142318D-08
current occupation vector
14 7
14 7
39 -623.390501515183246 0.4777531704D-09
current occupation vector
14 7
14 7
40 -623.390501515193819 0.2609186200D-09
current occupation vector
14 7
14 7
SCF has converged.
Density matrix saved to file den.dat
total electron number: 42.0000000000006
E(SCF)= -623.390501515190408 0.9450329408D-10
Eigenvector printing suppressed.
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 40 Partial Blocksize 1
@PUTMOS-I, Symmetry 2 Full Blocks 32 Partial Blocksize 0
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -92.1662775637 -2507.9719540078 A' A' (1)
2 162 -20.6241338768 -561.2112228687 A'' A'' (2)
3 2 -20.6241163392 -561.2107456467 A' A' (1)
4 3 -20.5561160733 -559.3603643116 A' A' (1)
5 4 -9.1409255592 -248.7372338573 A' A' (1)
6 163 -6.8232821010 -185.6709481606 A'' A'' (2)
7 5 -6.8228600102 -185.6594624844 A' A' (1)
8 6 -6.8205077492 -185.5954542071 A' A' (1)
9 7 -1.4996191275 -40.8067116613 A' A' (1)
10 164 -1.4043777266 -38.2150613457 A'' A'' (2)
11 8 -1.3624136089 -37.0731596330 A' A' (1)
12 9 -0.9348433566 -25.4383813876 A' A' (1)
13 165 -0.7693673611 -20.9355505618 A'' A'' (2)
14 10 -0.7246833222 -19.7196360293 A' A' (1)
15 11 -0.6906212126 -18.7927588888 A' A' (1)
16 166 -0.6681418498 -18.1810643203 A'' A'' (2)
17 12 -0.5944872517 -16.1768207815 A' A' (1)
18 13 -0.5566850485 -15.1481705226 A' A' (1)
19 167 -0.5473151152 -14.8932016702 A'' A'' (2)
20 168 -0.4962846548 -13.5045922254 A'' A'' (2)
21 14 -0.4413393164 -12.0094535322 A' A' (1)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
22 15 0.1076215795 2.9285321083 A' A' (1)
23 169 0.1358685248 3.6971705761 A'' A'' (2)
24 16 0.1683873981 4.5820541206 A' A' (1)
25 170 0.1780111701 4.8439302731 A'' A'' (2)
26 17 0.2379193726 6.4741153661 A' A' (1)
27 18 0.3136901401 8.5359428030 A' A' (1)
28 171 0.3158460601 8.5946083695 A'' A'' (2)
29 19 0.3221862989 8.7671350409 A' A' (1)
30 20 0.3698627187 10.0644764002 A' A' (1)
31 172 0.4169596017 11.3460477593 A'' A'' (2)
32 21 0.4459932020 12.1360922001 A' A' (1)
33 173 0.4693564045 12.7718372718 A'' A'' (2)
34 22 0.4804525821 13.0737796181 A' A' (1)
35 23 0.5203558682 14.1596032520 A' A' (1)
36 24 0.5344533136 14.5432142493 A' A' (1)
37 174 0.5604229456 15.2498838748 A'' A'' (2)
38 25 0.5673518886 15.4384300017 A' A' (1)
39 175 0.5940928090 16.1660874499 A'' A'' (2)
40 26 0.6035715343 16.4240166833 A' A' (1)
41 27 0.6184439291 16.8287151259 A' A' (1)
42 176 0.6400362054 17.4162708434 A'' A'' (2)
43 28 0.6643873509 18.0788992107 A' A' (1)
44 177 0.6666332804 18.1400140587 A'' A'' (2)
45 29 0.6676589843 18.1679248832 A' A' (1)
46 178 0.7531705392 20.4948126235 A'' A'' (2)
47 179 0.8126137020 22.1123433423 A'' A'' (2)
48 30 0.8223501789 22.3772863533 A' A' (1)
49 180 0.8487115742 23.0946163977 A'' A'' (2)
50 31 0.9159029526 24.9229867837 A' A' (1)
51 32 0.9869872249 26.8572882010 A' A' (1)
52 181 1.0011142028 27.2417028207 A'' A'' (2)
53 33 1.0912855756 29.6953906550 A' A' (1)
54 182 1.0935496420 29.7569990351 A'' A'' (2)
55 34 1.1317669485 30.7969448296 A' A' (1)
56 183 1.1339328508 30.8558820283 A'' A'' (2)
57 35 1.1593638065 31.5478935246 A' A' (1)
58 36 1.1766716493 32.0188638783 A' A' (1)
59 184 1.1903327490 32.3906013060 A'' A'' (2)
60 37 1.2142840032 33.0423480771 A' A' (1)
61 38 1.2552660004 34.1575249334 A' A' (1)
62 185 1.3363611254 36.3642355041 A'' A'' (2)
63 39 1.3488939453 36.7052708785 A' A' (1)
64 40 1.4037716074 38.1985680027 A' A' (1)
65 186 1.4316204676 38.9563740272 A'' A'' (2)
66 187 1.4509805231 39.4831879295 A'' A'' (2)
67 41 1.4628386003 39.8058626180 A' A' (1)
68 42 1.4639769706 39.8368392511 A' A' (1)
69 188 1.5020780399 40.8736220694 A'' A'' (2)
70 43 1.5259864518 41.5242030436 A' A' (1)
71 189 1.5411458331 41.9367107866 A'' A'' (2)
72 190 1.5705724925 42.7374509087 A'' A'' (2)
73 44 1.6201894144 44.0875960150 A' A' (1)
74 45 1.7054815103 46.4085119750 A' A' (1)
75 191 1.7183632832 46.7590428419 A'' A'' (2)
76 46 1.7406222574 47.3647403319 A' A' (1)
77 47 1.7901604821 48.7127439783 A' A' (1)
78 192 1.8290311396 49.7704683576 A'' A'' (2)
79 193 1.8552172741 50.4830293145 A'' A'' (2)
80 48 1.8925793375 51.4997027605 A' A' (1)
81 49 1.9414752282 52.8302276109 A' A' (1)
82 50 1.9480439015 53.0089703003 A' A' (1)
83 194 1.9582582646 53.2869172565 A'' A'' (2)
84 195 1.9985836328 54.3842263285 A'' A'' (2)
85 51 2.0216543474 55.0120123979 A' A' (1)
86 52 2.0888577052 56.8407087595 A' A' (1)
87 196 2.1418263868 58.2820598874 A'' A'' (2)
88 53 2.1771515103 59.2433053814 A' A' (1)
89 197 2.2624469215 61.5643115521 A'' A'' (2)
90 54 2.3052172376 62.7281510385 A' A' (1)
91 198 2.3784472856 64.7208419826 A'' A'' (2)
92 55 2.4217894959 65.9002435022 A' A' (1)
93 199 2.4799321132 67.4823845791 A'' A'' (2)
94 56 2.5347414269 68.9738218500 A' A' (1)
95 200 2.6389168800 71.8085800892 A'' A'' (2)
96 57 2.6452706844 71.9814758990 A' A' (1)
97 58 2.6921864022 73.2581175049 A' A' (1)
98 201 2.6937257496 73.3000052769 A'' A'' (2)
99 202 2.7322424100 74.3480969063 A'' A'' (2)
100 59 2.7485722277 74.7924538444 A' A' (1)
101 203 2.8088882198 76.4337354540 A'' A'' (2)
102 60 2.8457343725 77.4363702583 A' A' (1)
103 61 2.8668291472 78.0103882689 A' A' (1)
104 204 2.9050456504 79.0503122051 A'' A'' (2)
105 205 2.9188050403 79.4247242469 A'' A'' (2)
106 62 2.9384595715 79.9595512379 A' A' (1)
107 63 2.9644132557 80.6657869017 A' A' (1)
108 64 3.0439175507 82.8292087874 A' A' (1)
109 206 3.0513552969 83.0316001548 A'' A'' (2)
110 207 3.0678696944 83.4809797637 A'' A'' (2)
111 208 3.0820497175 83.8668378130 A'' A'' (2)
112 65 3.0860806058 83.9765238624 A' A' (1)
113 66 3.1609397039 86.0135435139 A' A' (1)
114 67 3.2044918929 87.1986588432 A' A' (1)
115 209 3.2274182524 87.8225168127 A'' A'' (2)
116 68 3.2631977707 88.7961270186 A' A' (1)
117 210 3.2698778856 88.9779021888 A'' A'' (2)
118 69 3.3331644847 90.7000181261 A' A' (1)
119 211 3.3668990211 91.6179815453 A'' A'' (2)
120 212 3.4113866693 92.8285520161 A'' A'' (2)
121 70 3.4159625981 92.9530693690 A' A' (1)
122 71 3.4855018117 94.8453276016 A' A' (1)
123 72 3.5304175957 96.0675482411 A' A' (1)
124 213 3.5424629075 96.3953178424 A'' A'' (2)
125 73 3.5683378057 97.0994096286 A' A' (1)
126 214 3.5929175622 97.7682588158 A'' A'' (2)
127 215 3.6044442551 98.0819160831 A'' A'' (2)
128 74 3.6311673436 98.8090882988 A' A' (1)
129 75 3.6877208611 100.3479877702 A' A' (1)
130 216 3.7153328523 101.0993482611 A'' A'' (2)
131 76 3.7605245486 102.3290768539 A' A' (1)
132 217 3.7913987732 103.1692072312 A'' A'' (2)
133 77 3.8398535134 104.4877277632 A' A' (1)
134 78 3.9204346113 106.6804509482 A' A' (1)
135 218 3.9436230587 107.3114406903 A'' A'' (2)
136 79 3.9751734314 108.1699699923 A' A' (1)
137 219 4.0531351299 110.2914156911 A'' A'' (2)
138 80 4.0799820947 111.0219587568 A' A' (1)
139 81 4.0881740171 111.2448723015 A' A' (1)
140 220 4.1491734944 112.9047524903 A'' A'' (2)
141 82 4.2080960324 114.5081162870 A' A' (1)
142 221 4.2375670237 115.3100627434 A'' A'' (2)
143 83 4.2504694959 115.6611568668 A' A' (1)
144 222 4.2736662440 116.2923724827 A'' A'' (2)
145 84 4.2835897094 116.5624037077 A' A' (1)
146 223 4.3363995035 117.9994312853 A'' A'' (2)
147 85 4.3443085109 118.2146463211 A' A' (1)
148 224 4.4254035320 120.4213540650 A'' A'' (2)
149 86 4.4516124790 121.1345357824 A' A' (1)
150 87 4.4954347029 122.3269991357 A' A' (1)
151 88 4.5841275021 124.7404529385 A' A' (1)
152 225 4.5859245445 124.7893529468 A'' A'' (2)
153 89 4.5975349620 125.1052884752 A' A' (1)
154 226 4.6507735570 126.5539843178 A'' A'' (2)
155 227 4.7233370431 128.5285371901 A'' A'' (2)
156 90 4.7376978671 128.9193150817 A' A' (1)
157 228 4.7567960466 129.4390029762 A'' A'' (2)
158 91 4.8041004844 130.7262221886 A' A' (1)
159 229 4.8313110681 131.4666598264 A'' A'' (2)
160 92 4.8988118986 133.3034508338 A' A' (1)
161 230 4.9724433690 135.3070650346 A'' A'' (2)
162 93 5.0008101267 136.0789637673 A' A' (1)
163 94 5.0473078626 137.3442315049 A' A' (1)
164 231 5.1217745134 139.3705721223 A'' A'' (2)
165 232 5.1763720634 140.8562470104 A'' A'' (2)
166 95 5.1890807420 141.2020677421 A' A' (1)
167 96 5.2825172452 143.7446042924 A' A' (1)
168 97 5.3506357773 145.5982038154 A' A' (1)
169 233 5.3870981545 146.5903955551 A'' A'' (2)
170 234 5.4575238005 148.5067748402 A'' A'' (2)
171 98 5.5099666182 149.9338164812 A' A' (1)
172 235 5.6082720306 152.6088427906 A'' A'' (2)
173 99 5.6549027591 153.8777294400 A' A' (1)
174 100 6.1082351343 166.2135307008 A' A' (1)
175 236 6.1169160813 166.4497512804 A'' A'' (2)
176 237 6.1427662766 167.1531708669 A'' A'' (2)
177 101 6.1580037823 167.5678044818 A' A' (1)
178 102 6.7780809674 184.4409627649 A' A' (1)
179 238 6.8885739454 187.4476295986 A'' A'' (2)
180 103 6.8925190448 187.5549812114 A' A' (1)
181 239 6.9626076396 189.4621888655 A'' A'' (2)
182 104 6.9703312075 189.6723578356 A' A' (1)
183 240 7.1225398479 193.8141655706 A'' A'' (2)
184 105 7.3469786692 199.9214564820 A' A' (1)
185 241 7.3955976174 201.2444453410 A'' A'' (2)
186 106 7.4970505049 204.0051188035 A' A' (1)
187 107 7.5088438375 204.3260317048 A' A' (1)
188 242 7.5241613938 204.7428436066 A'' A'' (2)
189 243 7.6111697192 207.1104605453 A'' A'' (2)
190 108 7.7699833188 211.4319983591 A' A' (1)
191 109 8.0605989499 219.3400518412 A' A' (1)
192 244 8.0712946735 219.6310972821 A'' A'' (2)
193 245 8.1431694748 221.5869100871 A'' A'' (2)
194 246 8.1606169879 222.0616810613 A'' A'' (2)
195 110 8.1638661397 222.1500949787 A' A' (1)
196 111 8.2403189352 224.2304813427 A' A' (1)
197 112 8.2559873392 224.6568402953 A' A' (1)
198 247 8.2652492075 224.9088685492 A'' A'' (2)
199 248 8.4423693224 229.7285519785 A'' A'' (2)
200 113 8.4856776443 230.9070313494 A' A' (1)
201 114 8.7819564179 238.9691867747 A' A' (1)
202 249 8.8247989639 240.1349917384 A'' A'' (2)
203 250 8.8570482956 241.0125406807 A'' A'' (2)
204 115 8.8602284446 241.0990769351 A' A' (1)
205 116 8.9231821224 242.8121336238 A' A' (1)
206 251 8.9544718690 243.6635709277 A'' A'' (2)
207 117 9.0821096079 247.1367704332 A' A' (1)
208 252 9.0966700890 247.5329812721 A'' A'' (2)
209 118 9.1547830203 249.1143145513 A' A' (1)
210 253 9.1803248327 249.8093426113 A'' A'' (2)
211 119 9.2096480752 250.6072686162 A' A' (1)
212 254 9.3632006376 254.7856463281 A'' A'' (2)
213 120 9.3719914430 255.0248563096 A' A' (1)
214 121 9.3772613319 255.1682572790 A' A' (1)
215 255 9.3833463153 255.3338380965 A'' A'' (2)
216 122 9.4494084732 257.1314808333 A' A' (1)
217 256 9.4567041729 257.3300069177 A'' A'' (2)
218 123 9.5019550139 258.5613449198 A' A' (1)
219 257 9.5299134570 259.3221328445 A'' A'' (2)
220 124 9.5916543144 261.0021870136 A' A' (1)
221 125 9.6524762652 262.6572364606 A' A' (1)
222 258 9.6577803088 262.8015668288 A'' A'' (2)
223 259 9.7915080664 266.4404841684 A'' A'' (2)
224 126 9.7938165885 266.5033022479 A' A' (1)
225 260 9.9302889094 270.2169029535 A'' A'' (2)
226 127 9.9505553696 270.7683813791 A' A' (1)
227 128 10.1693015269 276.7207670258 A' A' (1)
228 261 10.2090733982 277.8030146810 A'' A'' (2)
229 262 10.2243144821 278.2177456657 A'' A'' (2)
230 129 10.5395098017 286.7946464848 A' A' (1)
231 130 10.5521974294 287.1398943910 A' A' (1)
232 263 10.5556495275 287.2338307586 A'' A'' (2)
233 131 10.6330532402 289.3400928933 A' A' (1)
234 264 10.6369073406 289.4449682987 A'' A'' (2)
235 265 10.6597044601 290.0653094665 A'' A'' (2)
236 132 10.7246518077 291.8326166697 A' A' (1)
237 266 10.7785099237 293.2981705372 A'' A'' (2)
238 133 10.8299003728 294.6965757716 A' A' (1)
239 134 11.2520653957 306.1842702449 A' A' (1)
240 267 11.2744052868 306.7921695975 A'' A'' (2)
241 135 11.2801916855 306.9496255123 A' A' (1)
242 268 11.3248821328 308.1657144265 A'' A'' (2)
243 136 11.4265707067 310.9328012422 A' A' (1)
244 269 11.4312770656 311.0608677812 A'' A'' (2)
245 137 11.4945653120 312.7830285452 A' A' (1)
246 138 11.5429343365 314.0992166335 A' A' (1)
247 270 11.5657159839 314.7191367854 A'' A'' (2)
248 271 11.6201038669 316.1991063453 A'' A'' (2)
249 139 11.6294020168 316.4521218723 A' A' (1)
250 140 11.6527176118 317.0865714761 A' A' (1)
251 272 11.6547329012 317.1414102884 A'' A'' (2)
252 273 11.7410312463 319.4897076802 A'' A'' (2)
253 141 11.7910279391 320.8501868781 A' A' (1)
254 274 11.8442224717 322.2976837208 A'' A'' (2)
255 142 11.8988580499 323.7843934109 A' A' (1)
256 143 12.0314030024 327.3911249853 A' A' (1)
257 275 12.0806817275 328.7320672896 A'' A'' (2)
258 276 12.1121574848 329.5885662033 A'' A'' (2)
259 144 12.1681330373 331.1117384456 A' A' (1)
260 277 12.2592652274 333.5915714501 A'' A'' (2)
261 145 12.2924449784 334.4944383882 A' A' (1)
262 146 12.3900989011 337.1517367614 A' A' (1)
263 278 12.4228341105 338.0425071086 A'' A'' (2)
264 147 12.4295710388 338.2258282486 A' A' (1)
265 148 12.5118946959 340.4659688790 A' A' (1)
266 279 12.5124656256 340.4815046683 A'' A'' (2)
267 149 12.6565606172 344.4025287910 A' A' (1)
268 280 12.6969637295 345.5019533877 A'' A'' (2)
269 150 12.7488375601 346.9135121010 A' A' (1)
270 281 12.7989435964 348.2769666858 A'' A'' (2)
271 151 12.8813512500 350.5193929786 A' A' (1)
272 282 12.9332463621 351.9315307926 A'' A'' (2)
273 152 13.0082159818 353.9715578881 A' A' (1)
274 283 13.0289575756 354.5359653590 A'' A'' (2)
275 284 13.0541395562 355.2212018993 A'' A'' (2)
276 153 13.0754014986 355.7997687731 A' A' (1)
277 154 13.8470806774 376.7982270928 A' A' (1)
278 155 14.2366696416 387.3994819297 A' A' (1)
279 285 14.2915137431 388.8918658263 A'' A'' (2)
280 156 14.3268935890 389.8546003924 A' A' (1)
281 286 14.3270542442 389.8589720440 A'' A'' (2)
282 287 14.3916242981 391.6160125621 A'' A'' (2)
283 157 14.3967751649 391.7561747769 A' A' (1)
284 158 16.5457610043 450.2330532752 A' A' (1)
285 288 16.5776804177 451.1016246855 A'' A'' (2)
286 159 20.5709435319 559.7638399785 A' A' (1)
287 160 42.4987121721 1156.4487687519 A' A' (1)
288 161 43.5022141429 1183.7554460444 A' A' (1)
289 289 43.7973715882 1191.7870885766 A'' A'' (2)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 43.90/ 43.93 seconds.
--executable xvscf finished with status 0 in 43.97 seconds (walltime).
--invoking executable--
/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/cfour-2.0-hjkzrfqmrmfvexnyvlji4zmpovcjpspy/bin/xvtran
@GETMEM-I, Allocated 6675 MB of main memory.
Partial RHF integral transformation
! shown number of AO integrals not right ! (in parallel version)
Transformation of IIII integrals :
1 pass through the AO integral file was required.
28753089 AO integrals were read.
32711105 MO integrals were written to HF2.
Transformation of IIJJ integrals :
1 pass through the AO integral file was required.
25967353 AO integrals were read.
27375978 MO integrals were written to HF2.
Transformation of IJIJ integrals :
1 pass through the AO integral file was required.
51194666 AO integrals were read.
54157558 MO integrals were written to HF2.
Summary of active molecular orbitals:
------------------------------------------------------------------------
Index Eigenvalue Symmetry Index Eigenvalue Symmetry
------------------------------------------------------------------------
1 -92.1662776 1 146 11.6294020 1
2 -20.6241163 1 147 11.6527176 1
3 -20.5561161 1 148 11.7910279 1
4 -9.1409256 1 149 11.8988580 1
5 -6.8228600 1 150 12.0314030 1
6 -6.8205077 1 151 12.1681330 1
7 -1.4996191 1 152 12.2924450 1
8 -1.3624136 1 153 12.3900989 1
9 -0.9348434 1 154 12.4295710 1
10 -0.7246833 1 155 12.5118947 1
11 -0.6906212 1 156 12.6565606 1
12 -0.5944873 1 157 12.7488376 1
13 -0.5566850 1 158 12.8813513 1
14 -0.4413393 1 159 13.0082160 1
15 -20.6241339 2 160 13.0754015 1
16 -6.8232821 2 161 13.8470807 1
17 -1.4043777 2 162 14.2366696 1
18 -0.7693674 2 163 14.3268936 1
19 -0.6681418 2 164 14.3967752 1
20 -0.5473151 2 165 16.5457610 1
21 -0.4962847 2 166 20.5709435 1
22 0.1076216 1 167 42.4987122 1
23 0.1683874 1 168 43.5022141 1
24 0.2379194 1 169 0.1358685 2
25 0.3136901 1 170 0.1780112 2
26 0.3221863 1 171 0.3158461 2
27 0.3698627 1 172 0.4169596 2
28 0.4459932 1 173 0.4693564 2
29 0.4804526 1 174 0.5604229 2
30 0.5203559 1 175 0.5940928 2
31 0.5344533 1 176 0.6400362 2
32 0.5673519 1 177 0.6666333 2
33 0.6035715 1 178 0.7531705 2
34 0.6184439 1 179 0.8126137 2
35 0.6643874 1 180 0.8487116 2
36 0.6676590 1 181 1.0011142 2
37 0.8223502 1 182 1.0935496 2
38 0.9159030 1 183 1.1339329 2
39 0.9869872 1 184 1.1903327 2
40 1.0912856 1 185 1.3363611 2
41 1.1317669 1 186 1.4316205 2
42 1.1593638 1 187 1.4509805 2
43 1.1766716 1 188 1.5020780 2
44 1.2142840 1 189 1.5411458 2
45 1.2552660 1 190 1.5705725 2
46 1.3488939 1 191 1.7183633 2
47 1.4037716 1 192 1.8290311 2
48 1.4628386 1 193 1.8552173 2
49 1.4639770 1 194 1.9582583 2
50 1.5259865 1 195 1.9985836 2
51 1.6201894 1 196 2.1418264 2
52 1.7054815 1 197 2.2624469 2
53 1.7406223 1 198 2.3784473 2
54 1.7901605 1 199 2.4799321 2
55 1.8925793 1 200 2.6389169 2
56 1.9414752 1 201 2.6937257 2
57 1.9480439 1 202 2.7322424 2
58 2.0216543 1 203 2.8088882 2
59 2.0888577 1 204 2.9050457 2
60 2.1771515 1 205 2.9188050 2
61 2.3052172 1 206 3.0513553 2
62 2.4217895 1 207 3.0678697 2
63 2.5347414 1 208 3.0820497 2
64 2.6452707 1 209 3.2274183 2
65 2.6921864 1 210 3.2698779 2
66 2.7485722 1 211 3.3668990 2
67 2.8457344 1 212 3.4113867 2
68 2.8668291 1 213 3.5424629 2
69 2.9384596 1 214 3.5929176 2
70 2.9644133 1 215 3.6044443 2
71 3.0439176 1 216 3.7153329 2
72 3.0860806 1 217 3.7913988 2
73 3.1609397 1 218 3.9436231 2
74 3.2044919 1 219 4.0531351 2
75 3.2631978 1 220 4.1491735 2
76 3.3331645 1 221 4.2375670 2
77 3.4159626 1 222 4.2736662 2
78 3.4855018 1 223 4.3363995 2
79 3.5304176 1 224 4.4254035 2
80 3.5683378 1 225 4.5859245 2
81 3.6311673 1 226 4.6507736 2
82 3.6877209 1 227 4.7233370 2
83 3.7605245 1 228 4.7567960 2
84 3.8398535 1 229 4.8313111 2
85 3.9204346 1 230 4.9724434 2
86 3.9751734 1 231 5.1217745 2
87 4.0799821 1 232 5.1763721 2
88 4.0881740 1 233 5.3870982 2
89 4.2080960 1 234 5.4575238 2
90 4.2504695 1 235 5.6082720 2
91 4.2835897 1 236 6.1169161 2
92 4.3443085 1 237 6.1427663 2
93 4.4516125 1 238 6.8885739 2
94 4.4954347 1 239 6.9626076 2
95 4.5841275 1 240 7.1225398 2
96 4.5975350 1 241 7.3955976 2
97 4.7376979 1 242 7.5241614 2
98 4.8041005 1 243 7.6111697 2
99 4.8988119 1 244 8.0712947 2
100 5.0008101 1 245 8.1431695 2
101 5.0473079 1 246 8.1606170 2
102 5.1890807 1 247 8.2652492 2
103 5.2825172 1 248 8.4423693 2
104 5.3506358 1 249 8.8247990 2
105 5.5099666 1 250 8.8570483 2
106 5.6549028 1 251 8.9544719 2
107 6.1082351 1 252 9.0966701 2
108 6.1580038 1 253 9.1803248 2
109 6.7780810 1 254 9.3632006 2
110 6.8925190 1 255 9.3833463 2
111 6.9703312 1 256 9.4567042 2
112 7.3469787 1 257 9.5299135 2
113 7.4970505 1 258 9.6577803 2
114 7.5088438 1 259 9.7915081 2
115 7.7699833 1 260 9.9302889 2
116 8.0605989 1 261 10.2090734 2
117 8.1638661 1 262 10.2243145 2
118 8.2403189 1 263 10.5556495 2
119 8.2559873 1 264 10.6369073 2
120 8.4856776 1 265 10.6597045 2
121 8.7819564 1 266 10.7785099 2
122 8.8602284 1 267 11.2744053 2
123 8.9231821 1 268 11.3248821 2
124 9.0821096 1 269 11.4312771 2
125 9.1547830 1 270 11.5657160 2
126 9.2096481 1 271 11.6201039 2
127 9.3719914 1 272 11.6547329 2
128 9.3772613 1 273 11.7410312 2
129 9.4494085 1 274 11.8442225 2
130 9.5019550 1 275 12.0806817 2
131 9.5916543 1 276 12.1121575 2
132 9.6524763 1 277 12.2592652 2
133 9.7938166 1 278 12.4228341 2
134 9.9505554 1 279 12.5124656 2
135 10.1693015 1 280 12.6969637 2
136 10.5395098 1 281 12.7989436 2
137 10.5521974 1 282 12.9332464 2
138 10.6330532 1 283 13.0289576 2
139 10.7246518 1 284 13.0541396 2
140 10.8299004 1 285 14.2915137 2
141 11.2520654 1 286 14.3270542 2
142 11.2801917 1 287 14.3916243 2
143 11.4265707 1 288 16.5776804 2
144 11.4945653 1 289 43.7973716 2
145 11.5429343 1
------------------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 42.97/ 42.98 seconds.
--executable xvtran finished with status 0 in 45.12 seconds (walltime).
--invoking executable--
/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/cfour-2.0-hjkzrfqmrmfvexnyvlji4zmpovcjpspy/bin/xintprc
@GETMEM-I, Allocated 6675 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 101476396
PPHH 7929691
PHPH 4171573
PHHH 653219
HHHH 13762
TOTAL 114244641
@FORMT2-I, Second-order MP correlation energies:
------------------------------------------------
E(SCF) = -623.390501515190 a.u.
E2(AA) = -0.152179615412 a.u.
E2(AB) = -0.892557690680 a.u.
E2(TOT) = -1.196916921504 a.u.
Total MP2 energy = -624.587418436694 a.u.
------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 14 14 23 23]-0.02361 [ 21 21 174 174]-0.01586 [ 14 14 170 170]-0.01372
[ 10 10 26 26]-0.01291 [ 14 14 25 23] 0.01217 [ 14 14 23 25] 0.01217
[ 13 13 26 26]-0.01215 [ 11 11 26 26]-0.01153 [ 21 21 170 170]-0.01152
[ 13 13 28 28]-0.01143 [ 21 21 174 170]-0.01142 [ 21 21 170 174]-0.01142
[ 21 21 174 169] 0.01129 [ 21 21 169 174] 0.01129 [ 18 18 170 170]-0.01128
-----------------------------------------------------------------------------
Norm of T2AB vector ( 15853754 symmetry allowed elements): 0.4284812624.
-----------------------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 7.33/ 112.98 seconds.
--executable xintprc finished with status 0 in 113.63 seconds (walltime).
calling xvcc
--invoking executable--
/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/cfour-2.0-hjkzrfqmrmfvexnyvlji4zmpovcjpspy/bin/xecc
@GETMEM-I, Allocated 6675 MB of main memory.
CCSD(T) energy will be calculated.
AO based algorithm is used.
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 14 14 23 23]-0.02361 [ 21 21 174 174]-0.01586 [ 14 14 170 170]-0.01372
[ 10 10 26 26]-0.01291 [ 14 14 25 23] 0.01217 [ 14 14 23 25] 0.01217
[ 13 13 26 26]-0.01215 [ 11 11 26 26]-0.01153 [ 21 21 170 170]-0.01152
[ 13 13 28 28]-0.01143 [ 21 21 174 170]-0.01142 [ 21 21 170 174]-0.01142
[ 21 21 174 169] 0.01129 [ 21 21 169 174] 0.01129 [ 18 18 170 170]-0.01128
-----------------------------------------------------------------------------
Norm of T2AB vector ( 15853754 symmetry allowed elements): 0.4284812624.
-----------------------------------------------------------------------------
The total correlation energy is -1.196916921504 a.u.
Resorts of amplitudes and integrals (CPU/WALL): 0.46/ 9.33 seconds.
Starting iterative solution of the CC equations.
The DIIS procedure is used to accelerate convergence.
5 expansion vectors are used in the DIIS extrapolation.
Convergence criterium is 10**(-7).
Maximum number of iterations is 500.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 1 started:
Generation of Intermediates required (CPU/WALL): 10.07/ 19.43 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 50.1 seconds.
Backtransformation of t(mu nu,ij) increments required 0.4 seconds.
Construction of Hbar required (CPU/WALL): 58.11/ 59.41 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000238271 0.0160939610 14 23
T2 AB 0.0000000037 0.0031277822 21 21 170 170
-------------------------------------------------------------------
The total correlation energy is -1.164318644787 a.u.
Convergence information after 1 iterations:
Largest element of residual vector : 0.16093961E-01.
Largest element of DIIS residual : 0.16093961E-01.
Iteration Nr. 1 required (CPU/WALL): 69.64/ 80.32 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 2 started:
Generation of Intermediates required (CPU/WALL): 9.48/ 11.04 seconds.
Transformation of t(ab,ij) amplitudes required 0.8 seconds.
Contraction of t(mu nu,ij) with AO integrals required 68.3 seconds.
Backtransformation of t(mu nu,ij) increments required 0.9 seconds.
Construction of Hbar required (CPU/WALL): 78.32/ 79.39 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000038867 0.0033105287 10 26
T2 AB 0.0000000021-0.0044318734 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195450081024 a.u.
Convergence information after 2 iterations:
Largest element of residual vector : -0.44318734E-02.
Largest element of DIIS residual : -0.36450916E-02.
Iteration Nr. 2 required (CPU/WALL): 90.35/ 93.26 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 3 started:
Generation of Intermediates required (CPU/WALL): 8.10/ 10.91 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 39.1 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 45.79/ 46.90 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000043413 0.0044876220 14 23
T2 AB 0.0000000005-0.0008842671 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.192168155315 a.u.
Convergence information after 3 iterations:
Largest element of residual vector : 0.44876220E-02.
Largest element of DIIS residual : 0.34209347E-02.
Iteration Nr. 3 required (CPU/WALL): 56.89/ 60.90 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 4 started:
Generation of Intermediates required (CPU/WALL): 9.08/ 14.73 seconds.
Transformation of t(ab,ij) amplitudes required 0.4 seconds.
Contraction of t(mu nu,ij) with AO integrals required 34.5 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 40.95/ 44.12 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000010807 0.0009736968 20 170
T2 AB 0.0000000002-0.0005480503 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.194326798439 a.u.
Convergence information after 4 iterations:
Largest element of residual vector : 0.97369684E-03.
Largest element of DIIS residual : 0.73688456E-03.
Iteration Nr. 4 required (CPU/WALL): 53.78/ 62.60 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 5 started:
Generation of Intermediates required (CPU/WALL): 8.95/ 14.44 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 63.9 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 71.59/ 73.29 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000007397 0.0010639684 14 23
T2 AB 0.0000000001-0.0000696777 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.194976601827 a.u.
Convergence information after 5 iterations:
Largest element of residual vector : 0.10639684E-02.
Largest element of DIIS residual : 0.54985446E-03.
Iteration Nr. 5 required (CPU/WALL): 84.36/ 92.12 seconds.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 14 23 ] 0.02219 [ 20 170 ] 0.02047 [ 14 22 ] 0.01944
[ 20 169 ]-0.01841 [ 11 23 ]-0.01580 [ 14 26 ] 0.01387
[ 11 28 ] 0.01364 [ 21 170 ] 0.01335 [ 18 170 ]-0.01276
[ 10 26 ]-0.01236 [ 19 169 ] 0.01218 [ 19 174 ]-0.01216
[ 13 23 ]-0.01194 [ 14 24 ] 0.01191 [ 21 169 ]-0.01190
-----------------------------------------------------------------------------
Norm of T1AA vector ( 2905 symmetry allowed elements): 0.0833068529.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 14 14 23 23]-0.03019 [ 14 14 170 170]-0.01644 [ 14 14 25 23] 0.01626
[ 14 14 23 25] 0.01626 [ 21 21 174 174]-0.01574 [ 10 10 26 26]-0.01308
[ 14 9 23 23] 0.01270 [ 9 14 23 23] 0.01270 [ 13 13 26 26]-0.01241
[ 21 21 174 170]-0.01227 [ 21 21 170 174]-0.01227 [ 11 11 26 26]-0.01222
[ 21 21 174 169] 0.01218 [ 21 21 169 174] 0.01218 [ 13 13 23 23]-0.01174
-----------------------------------------------------------------------------
Norm of T2AB vector ( 15853754 symmetry allowed elements): 0.4489761299.
-----------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 6 started:
Generation of Intermediates required (CPU/WALL): 9.49/ 15.35 seconds.
Transformation of t(ab,ij) amplitudes required 0.8 seconds.
Contraction of t(mu nu,ij) with AO integrals required 55.2 seconds.
Backtransformation of t(mu nu,ij) increments required 0.9 seconds.
Construction of Hbar required (CPU/WALL): 65.10/ 66.30 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000002417 0.0003040991 14 23
T2 AB 0.0000000000 0.0000327741 13 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195019351067 a.u.
Convergence information after 6 iterations:
Largest element of residual vector : 0.30409907E-03.
Largest element of DIIS residual : 0.12642981E-03.
Iteration Nr. 6 required (CPU/WALL): 79.70/ 87.41 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 7 started:
Generation of Intermediates required (CPU/WALL): 8.34/ 12.31 seconds.
Transformation of t(ab,ij) amplitudes required 0.6 seconds.
Contraction of t(mu nu,ij) with AO integrals required 48.2 seconds.
Backtransformation of t(mu nu,ij) increments required 0.4 seconds.
Construction of Hbar required (CPU/WALL): 56.53/ 57.70 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000865 0.0001466418 14 23
T2 AB 0.0000000000 0.0000181292 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195033320160 a.u.
Convergence information after 7 iterations:
Largest element of residual vector : 0.14664181E-03.
Largest element of DIIS residual : 0.74929321E-04.
Iteration Nr. 7 required (CPU/WALL): 68.39/ 73.69 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 8 started:
Generation of Intermediates required (CPU/WALL): 9.00/ 9.44 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 41.4 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 48.16/ 49.33 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000294 0.0000480789 14 23
T2 AB 0.0000000000 0.0000053161 14 13 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195045950608 a.u.
Convergence information after 8 iterations:
Largest element of residual vector : 0.48078876E-04.
Largest element of DIIS residual : 0.31951092E-04.
Iteration Nr. 8 required (CPU/WALL): 61.54/ 63.15 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 9 started:
Generation of Intermediates required (CPU/WALL): 8.90/ 10.65 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 57.4 seconds.
Backtransformation of t(mu nu,ij) increments required 0.9 seconds.
Construction of Hbar required (CPU/WALL): 65.08/ 67.07 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000127 0.0000266347 14 23
T2 AB 0.0000000000 0.0000026881 21 21 169 169
-------------------------------------------------------------------
The total correlation energy is -1.195037335984 a.u.
Convergence information after 9 iterations:
Largest element of residual vector : 0.26634685E-04.
Largest element of DIIS residual : 0.16263608E-04.
Iteration Nr. 9 required (CPU/WALL): 77.52/ 81.38 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 10 started:
Generation of Intermediates required (CPU/WALL): 13.25/ 15.42 seconds.
Transformation of t(ab,ij) amplitudes required 0.4 seconds.
Contraction of t(mu nu,ij) with AO integrals required 34.3 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 41.19/ 43.35 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000061 0.0000073206 14 23
T2 AB 0.0000000000-0.0000015404 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195041581113 a.u.
Convergence information after 10 iterations:
Largest element of residual vector : 0.73206143E-05.
Largest element of DIIS residual : 0.56269363E-05.
Iteration Nr. 10 required (CPU/WALL): 58.54/ 62.87 seconds.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 14 23 ] 0.02312 [ 20 170 ] 0.02103 [ 14 22 ] 0.01994
[ 20 169 ]-0.01887 [ 11 23 ]-0.01592 [ 14 26 ] 0.01432
[ 11 28 ] 0.01366 [ 21 170 ] 0.01355 [ 18 170 ]-0.01284
[ 10 26 ]-0.01231 [ 19 169 ] 0.01230 [ 13 23 ]-0.01225
[ 14 24 ] 0.01223 [ 19 174 ]-0.01218 [ 14 25 ]-0.01213
-----------------------------------------------------------------------------
Norm of T1AA vector ( 2905 symmetry allowed elements): 0.0844141511.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 14 14 23 23]-0.03027 [ 14 14 170 170]-0.01637 [ 14 14 25 23] 0.01632
[ 14 14 23 25] 0.01632 [ 21 21 174 174]-0.01572 [ 10 10 26 26]-0.01306
[ 14 9 23 23] 0.01272 [ 9 14 23 23] 0.01272 [ 13 13 26 26]-0.01239
[ 21 21 174 170]-0.01229 [ 21 21 170 174]-0.01229 [ 11 11 26 26]-0.01221
[ 21 21 174 169] 0.01219 [ 21 21 169 174] 0.01219 [ 13 13 23 23]-0.01170
-----------------------------------------------------------------------------
Norm of T2AB vector ( 15853754 symmetry allowed elements): 0.4488978119.
-----------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 11 started:
Generation of Intermediates required (CPU/WALL): 8.51/ 12.67 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 66.3 seconds.
Backtransformation of t(mu nu,ij) increments required 0.9 seconds.
Construction of Hbar required (CPU/WALL): 75.64/ 75.82 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000026 0.0000057293 14 23
T2 AB 0.0000000000-0.0000008778 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195041254378 a.u.
Convergence information after 11 iterations:
Largest element of residual vector : 0.57293006E-05.
Largest element of DIIS residual : 0.36457445E-05.
Iteration Nr. 11 required (CPU/WALL): 88.79/ 93.25 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 12 started:
Generation of Intermediates required (CPU/WALL): 12.42/ 15.42 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 34.1 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 40.50/ 42.85 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000010 0.0000015473 14 23
T2 AB 0.0000000000-0.0000005856 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195041479652 a.u.
Convergence information after 12 iterations:
Largest element of residual vector : 0.15473021E-05.
Largest element of DIIS residual : -0.90592202E-06.
Iteration Nr. 12 required (CPU/WALL): 57.31/ 62.65 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 13 started:
Generation of Intermediates required (CPU/WALL): 8.40/ 12.15 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 39.6 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 46.39/ 48.08 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000006 0.0000011661 14 23
T2 AB 0.0000000000-0.0000001194 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195041640830 a.u.
Convergence information after 13 iterations:
Largest element of residual vector : 0.11661109E-05.
Largest element of DIIS residual : 0.38849624E-06.
Iteration Nr. 13 required (CPU/WALL): 59.19/ 64.96 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 14 started:
Generation of Intermediates required (CPU/WALL): 12.59/ 16.77 seconds.
Transformation of t(ab,ij) amplitudes required 0.7 seconds.
Contraction of t(mu nu,ij) with AO integrals required 55.3 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 62.46/ 64.18 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000002 0.0000002489 14 23
T2 AB 0.0000000000-0.0000000538 14 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195041679119 a.u.
Convergence information after 14 iterations:
Largest element of residual vector : 0.24894807E-06.
Largest element of DIIS residual : -0.13506470E-06.
Iteration Nr. 14 required (CPU/WALL): 79.45/ 85.35 seconds.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 15 started:
Generation of Intermediates required (CPU/WALL): 8.13/ 10.84 seconds.
Transformation of t(ab,ij) amplitudes required 0.5 seconds.
Contraction of t(mu nu,ij) with AO integrals required 66.5 seconds.
Backtransformation of t(mu nu,ij) increments required 0.4 seconds.
Construction of Hbar required (CPU/WALL): 74.49/ 74.80 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000001 0.0000001079 14 23
T2 AB 0.0000000000 0.0000000126 13 13 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195041699869 a.u.
Convergence information after 15 iterations:
Largest element of residual vector : 0.10789733E-06.
Largest element of DIIS residual : -0.46042324E-07.
Iteration Nr. 15 required (CPU/WALL): 86.21/ 89.29 seconds.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 14 23 ] 0.02314 [ 20 170 ] 0.02103 [ 14 22 ] 0.01994
[ 20 169 ]-0.01887 [ 11 23 ]-0.01592 [ 14 26 ] 0.01432
[ 11 28 ] 0.01366 [ 21 170 ] 0.01354 [ 18 170 ]-0.01284
[ 10 26 ]-0.01231 [ 19 169 ] 0.01229 [ 13 23 ]-0.01225
[ 14 24 ] 0.01223 [ 19 174 ]-0.01218 [ 14 25 ]-0.01214
-----------------------------------------------------------------------------
Norm of T1AA vector ( 2905 symmetry allowed elements): 0.0844199449.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 14 14 23 23]-0.03028 [ 14 14 170 170]-0.01637 [ 14 14 25 23] 0.01632
[ 14 14 23 25] 0.01632 [ 21 21 174 174]-0.01572 [ 10 10 26 26]-0.01306
[ 14 9 23 23] 0.01272 [ 9 14 23 23] 0.01272 [ 13 13 26 26]-0.01239
[ 21 21 174 170]-0.01229 [ 21 21 170 174]-0.01229 [ 11 11 26 26]-0.01221
[ 21 21 174 169] 0.01219 [ 21 21 169 174] 0.01219 [ 13 13 23 23]-0.01170
-----------------------------------------------------------------------------
Norm of T2AB vector ( 15853754 symmetry allowed elements): 0.4489002425.
-----------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Iteration Nr. 16 started:
Generation of Intermediates required (CPU/WALL): 12.29/ 17.37 seconds.
Transformation of t(ab,ij) amplitudes required 0.4 seconds.
Contraction of t(mu nu,ij) with AO integrals required 39.1 seconds.
Backtransformation of t(mu nu,ij) increments required 0.5 seconds.
Construction of Hbar required (CPU/WALL): 45.61/ 46.03 seconds.
Amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000389 14 23
T2 AB 0.0000000000 0.0000000057 13 14 23 23
-------------------------------------------------------------------
The total correlation energy is -1.195041702056 a.u.
Convergence information after 16 iterations:
Largest element of residual vector : 0.38885883E-07.
Largest element of DIIS residual : -0.31972854E-07.
Amplitude equations converged in 16 iterations.
Iteration Nr. 16 required (CPU/WALL): 62.28/ 67.78 seconds.
The total correlation energy is -1.195041703469 a.u.
Summary of iterative solution of CC equations:
-----------------------------------------------------------
Correlation Total
Iteration Energy Energy
-----------------------------------------------------------
0 -1.1969169215037716 -624.587418436694 DIIS
1 -1.1643186447866909 -624.554820159977 DIIS
2 -1.1954500810239779 -624.585951596214 DIIS
3 -1.1921681553150369 -624.582669670505 DIIS
4 -1.1943267984388026 -624.584828313629 DIIS
5 -1.1949766018265788 -624.585478117017 DIIS
6 -1.1950193510668172 -624.585520866257 DIIS
7 -1.1950333201595846 -624.585534835350 DIIS
8 -1.1950459506076170 -624.585547465798 DIIS
9 -1.1950373359839448 -624.585538851174 DIIS
10 -1.1950415811134136 -624.585543096304 DIIS
11 -1.1950412543779998 -624.585542769568 DIIS
12 -1.1950414796524902 -624.585542994843 DIIS
13 -1.1950416408302291 -624.585543156021 DIIS
14 -1.1950416791193013 -624.585543194310 DIIS
15 -1.1950416998685633 -624.585543215059 DIIS
16 -1.1950417034693284 -624.585543218660 DIIS
-----------------------------------------------------------
A miracle come to pass. The CC iterations have converged.
Non-iterative perturbative treatment of triple
excitations using the CCSD(T) method ...
PARA: timing for (T) 510.15 seconds on CPU No. 0
... required (CPU/WALL): 0.00/ 510.55 seconds.
--------------------------------------------------------------------------------
HF-SCF energy -623.390501515190
MP2 correlation energy -1.196916921504
MP2 energy -624.587418436694
CCSD correlation energy -1.195041703469
CCSD energy -624.585543218660
E4T to CCSD(T) -0.048912907526
E5ST to CCSD(T) 0.002360760923
E4T + E5ST -0.046552146603
CCSD(T) correlation energy -1.241593850072
--------------------------------------------------------------------------------
CCSD(T) energy -624.632095365263
--------------------------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 1652.79/ 1754.29 seconds.
--executable xecc finished with status 0 in 1754.43 seconds (walltime).
The final electronic energy is -624.632095365262785 a.u.
This computation required 2015.94 seconds (walltime).
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