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executable file
·4728 lines (4403 loc) · 256 KB
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--invoking executable--
/project1/nike/cfour_v2.00beta_May2019xnmol_noLABBASIS/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 2.00beta
wob106
Mon Aug 19 00:56:06 EDT 2019
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
TITLE
K 0.0000 0.0000 0.0000
H 0.0000 0.0000 2.24
*ACES2(CALC=CCSD
UNITS=ANGSTROM
COORD=CARTESIAN
PRINT=4
JODA_PRINT=4
INPUT_MRCC=OFF
CC_PROG=MRCC
#FROZEN_CORE=ON
DROPMO=1>5
CONTRACTION=GENERAL
#CONTRACTION=SEGMENTED
RELATIVISTIC=OFF
#EXCITE=EOMEE
#ESTATE_CONV=5
#ESTATE_SYM=2/2/2/2/2/2/2/2
XFORM_TOL=18
SAVE_INTS=ON
SCF_EXPORDER=6
SCF_EXPSTART=5
#SCF_DAMPING=1000
SCF_EXTRAPOLATION=ON
SCF_CONV=10
SCF_MAXCYC=9999
CC_CONV=5
CC_MAXCYC=999
T3_EXTRAPOL=ON
REFERENCE=ROHF
CHARGE=+1
MULT=2
ABCDTYPE=STANDARD
#OCCUPATION=3-2-2-0-1-0-0-0/3-1-1-0-1-0-0-0
MEM=20
MEM_UNIT=GB
BASIS=SPECIAL)
K:def2-TZVPP
H:def2-TZVPP
********************************************************************************
@GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored.
@GTFLGS-W, Keyword #CONTRACTION not known and is ignored.
@GTFLGS-W, Keyword #EXCITE not known and is ignored.
@GTFLGS-W, Keyword #ESTATE_CONV not known and is ignored.
@GTFLGS-W, Keyword #ESTATE_SYM not known and is ignored.
@GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored.
@GTFLGS-W, Keyword #OCCUPATION not known and is ignored.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT STANDARD [ 0] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
BASIS IBASIS SPECIAL [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 600 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL CCSD [ 10] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 5 ***
CC_EXPORDER ICCEOR 5 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_MAXCYC ICCCYC 999 cycles
CC_PROGRAM ICCPRO MRCC [ 2] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL ZERO [ 0] ***
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO A 1, 2, 3, 4, 5,
B 1, 2, 3, 4, 5,
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 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] ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 20 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 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 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 OFF [ 0] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 4 ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 50 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ ********* words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 2 ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF ON [ 1] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] ***
ORBITALS IORBTP SEMICANONICAL[ 1] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 4 ***
PROPS IPROPS OFF [ 0] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM OFF [ 0] ***
REFERENCE IREFNC ROHF [ 2] ***
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 ON [ 1] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 10 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 5 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY *** cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SD_FIELD IFINSD 0 x 10-6
SEQUENCE ISEQUE OFF [ 0] ***
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] ***
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT ON [ 1] ***
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] ***
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 FULL/PARTIAL [ 0] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 18 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
-------------------------------------------------------------------
@GETXYZ-I, 2 atoms read from ZMAT.
1 K 19 38.96371
2 H 1 1.00783
1 K 19 38.96371
2 H 1 1.00783
38.9637074000
1.0078250350
After translation to center of mass coordinates
0.000000000000 0.000000000000 -0.106728724695
0.000000000000 0.000000000000 4.126258681600
Inertia tensor (amu*bohr**2)
17.60308 0.00000 0.00000
0.00000 17.60308 0.00000
0.00000 0.00000 0.00000
Inertia tensor:
17.603076233749 0.000000000000 0.000000000000
0.000000000000 17.603076233749 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Principal axis orientation for molecular system:
0.000000000000 0.000000000000 0.106728724695
0.000000000000 0.000000000000 -4.126258681600
Diagonalized inertia tensor:
17.603076233749 0.000000000000 0.000000000000
0.000000000000 17.603076233749 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Eigenvectors of inertia tensor:
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 -1.000000000000
factor: 60.1997200000000
Rotational constants (in cm-1):
3.4198408960 3.4198408960
Rotational constants (in MHz):
102524.2651821212 102524.2651821212
@SYMMETRY-I, Handedness of inertial frame:-1.00000
@SYMMETRY-I, Sense of inertial frame y-axis will be changed.
@SYMMETRY-I, The symmetry group is 2-fold degenerate.
@SYMMETRY-I, The molecule belongs to a point group with doubly degenerate representations.
@SYMMETRY-I, The molecule is linear.
Principal axis orientation for molecule:
0.000000000000 0.000000000000 0.106728724695
0.000000000000 0.000000000000 -4.126258681600
Rotation about 3 is a valid symmetry operation
Reflection in plane 2 is a valid symmetry operation.
Reflection in plane 1 is a valid symmetry operation.
Symmetry bits: 3 4 0
********************************************************************************
The full molecular point group is CXv .
The largest Abelian subgroup of the full molecular point group is C2v .
The computational point group is C2v .
********************************************************************************
----------------------------------------------------------------
Z-matrix Atomic Coordinates (in bohr)
Symbol Number X Y Z
----------------------------------------------------------------
K 19 0.00000000 0.00000000 0.10672872
H 1 0.00000000 0.00000000 -4.12625868
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
K H
[ 1] [ 2]
K [ 1] 0.00000
H [ 2] 2.24000 0.00000
Inertia tensor (amu*bohr**2)
17.60308 0.00000 0.00000
0.00000 17.60308 0.00000
0.00000 0.00000 0.00000
Rotational constants (in cm-1):
3.4198408960 0.0000000000
Rotational constants (in MHz):
102524.2651821212 0.0000000000
@GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored.
@GTFLGS-W, Keyword #CONTRACTION not known and is ignored.
@GTFLGS-W, Keyword #EXCITE not known and is ignored.
@GTFLGS-W, Keyword #ESTATE_CONV not known and is ignored.
@GTFLGS-W, Keyword #ESTATE_SYM not known and is ignored.
@GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored.
@GTFLGS-W, Keyword #OCCUPATION not known and is ignored.
There are 47 basis functions.
@GEOPT-W, Archive file not created for single-point calculation.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.36/ 0.39 seconds.
--executable xjoda finished with status 0 in 0.40 seconds (walltime).
--invoking executable--
/project1/nike/cfour_v2.00beta_May2019xnmol_noLABBASIS/bin/xvmol
Running with 15 threads/proc
********************************************************************************
INPUT FROM MOL FILE
********************************************************************************
INTGRL 1 0 1 0 0 0 0 0 0
*** CFOUR Program System (Release V0.1) ***
TITLE
2 2 X Y 0.10E-08 0 0
9999.00 3.00
19.00000000 1 3 1 1 1
K #1 0.000000000000000 0.000000000000000 0.106728724695300
17 6
153976.183250000 2.366263610700000E-004 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
23082.4976720000 1.834292913700000E-003 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
5253.23447450000 9.531052776900001E-003 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
1486.95501330000 3.863840698000000E-002 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
484.063337260000 0.124807685020000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
173.566539800000 0.292788610090000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
67.1163814640000 0.406334258600000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
26.3395020540000 0.200772158600000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
172.876935670000 0.000000000000000E+000 -2.420096093600000E-002
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
53.0586490630000 0.000000000000000E+000 -0.115530950400000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
7.92127539640000 0.000000000000000E+000 0.574555451750000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
3.21088804720000 0.000000000000000E+000 0.570231851070000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
4.56620708950000 0.000000000000000E+000 0.000000000000000E+000
-0.226157634660000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
0.702099072820000 0.000000000000000E+000 0.000000000000000E+000
0.755283920450000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
0.282589426350000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.00000000000000 0.000000000000000E+000
0.000000000000000E+000
3.580582461700000E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 1.00000000000000
0.000000000000000E+000
1.581921324500000E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000
11 4
728.184498730000 2.615068979200000E-003 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
172.132650610000 2.067363083500000E-002 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
54.8298470750000 9.320560387000000E-002 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
20.1662664940000 0.254365182100000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
7.86107288060000 0.391311328100000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
3.11052131320000 0.224813459430000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
11.7573374920000 0.000000000000000E+000 -2.577728921700000E-002
0.000000000000000E+000 0.000000000000000E+000
1.51396174110000 0.000000000000000E+000 0.573594286040000
0.000000000000000E+000 0.000000000000000E+000
0.583285917950000 0.000000000000000E+000 1.07983200020000
0.000000000000000E+000 0.000000000000000E+000
0.215704780760000 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000 0.000000000000000E+000
4.173700000000000E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.00000000000000
3 3
0.930000000000000 1.00000000000000 0.000000000000000E+000
0.000000000000000E+000
0.180000000000000 0.000000000000000E+000 1.00000000000000
0.000000000000000E+000
5.400000000000000E-002 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000
1.00000000 1 3 1 1 1
H #2 0.000000000000000 0.000000000000000 -4.126258681600249
5 3
34.0613410000000 6.025197800000000E-003 0.000000000000000E+000
0.000000000000000E+000
5.12357460000000 4.502109400000000E-002 0.000000000000000E+000
0.000000000000000E+000
1.16466260000000 0.201897260000000 0.000000000000000E+000
0.000000000000000E+000
0.327230410000000 0.000000000000000E+000 1.00000000000000
0.000000000000000E+000
0.103072410000000 0.000000000000000E+000 0.000000000000000E+000
1.00000000000000
2 2
1.40700000000000 1.00000000000000 0.000000000000000E+000
0.388000000000000 0.000000000000000E+000 1.00000000000000
1 1
1.05700000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
BASIS FUNCTION NOT NORMALIZED:
CENTER (AS ORDERED IN MOL FILE): ?
ANGULAR MOMENTUM TYPE: S
OFFSET WITHIN ANGULAR MOMENTUM: 1
<CHI|CHI>: 0.8767311328
BASIS FUNCTION NOT NORMALIZED:
CENTER (AS ORDERED IN MOL FILE): ?
ANGULAR MOMENTUM TYPE: S
OFFSET WITHIN ANGULAR MOMENTUM: 2
<CHI|CHI>: 1.1127795272
BASIS FUNCTION NOT NORMALIZED:
CENTER (AS ORDERED IN MOL FILE): ?
ANGULAR MOMENTUM TYPE: S
OFFSET WITHIN ANGULAR MOMENTUM: 3
<CHI|CHI>: 0.4301510300
BASIS FUNCTION NOT NORMALIZED:
CENTER (AS ORDERED IN MOL FILE): ?
ANGULAR MOMENTUM TYPE: P
OFFSET WITHIN ANGULAR MOMENTUM: 1
<CHI|CHI>: 0.6841456310
BASIS FUNCTION NOT NORMALIZED:
CENTER (AS ORDERED IN MOL FILE): ?
ANGULAR MOMENTUM TYPE: P
OFFSET WITHIN ANGULAR MOMENTUM: 2
<CHI|CHI>: 2.4214004855
BASIS FUNCTION NOT NORMALIZED:
CENTER (AS ORDERED IN MOL FILE): ?
ANGULAR MOMENTUM TYPE: S
OFFSET WITHIN ANGULAR MOMENTUM: 1
<CHI|CHI>: 0.0560960211
CARTESIAN GAUSSIANS ARE USED.
2 TYPES OF ATOMS
2 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
INTEGRALS LESS THAN 1e-14 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1:
---------------------
NUCLEAR CHARGE: 19
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: D
1 GROUPS OF CGTOS OF S TYPE
1 GROUPS OF CGTOS OF P TYPE
1 GROUPS OF CGTOS OF D TYPE
NUCLEAR COORDINATES (IN A.U.) ARE:
K #1 0.000000000000000 0.000000000000000 0.106728724695300
ATOMIC TYPE NUMBER 2:
---------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: D
1 GROUPS OF CGTOS OF S TYPE
1 GROUPS OF CGTOS OF P TYPE
1 GROUPS OF CGTOS OF D TYPE
NUCLEAR COORDINATES (IN A.U.) ARE:
H #2 0.000000000000000 0.000000000000000 -4.126258681600249
INTERNUCLEAR DISTANCES (A):
FOR ATOM K #1 (COORDINATES: 0.00000 0.00000 0.10673)
H #2 1 DISTANCE IS 2.24000
FOR ATOM H #2 (COORDINATES: 0.00000 0.00000 -4.12626)
GROUP MULTIPLICATION TABLE:
1 2 3 4
2 1 4 3
3 4 1 2
4 3 2 1
GAUSSIAN BASIS INFORMATION:
ATOM EXPONENT COEFFICIENTS
K #1 1 S
1 153976.183250 1.4000069 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 23082.497672 2.6146145 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
3 5253.234475 4.4764923 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 1486.955013 7.0423801 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
5 484.063337 9.8038092 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
6 173.566540 10.6568919 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 67.116381 7.2523995 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
8 26.339502 1.7767897 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 172.876936 0.0000000 -0.7795445 0.0000000 0.0000000 0.0000000 0.0000000
10 53.058649 0.0000000 -1.5345146 0.0000000 0.0000000 0.0000000 0.0000000
11 7.921275 0.0000000 1.8328791 0.0000000 0.0000000 0.0000000 0.0000000
12 3.210888 0.0000000 0.9241147 0.0000000 0.0000000 0.0000000 0.0000000
13 4.566207 0.0000000 0.0000000 -0.7676753 0.0000000 0.0000000 0.0000000
14 0.702099 0.0000000 0.0000000 0.6295187 0.0000000 0.0000000 0.0000000
15 0.282589 0.0000000 0.0000000 0.0000000 0.2762339 0.0000000 0.0000000
16 0.035806 0.0000000 0.0000000 0.0000000 0.0000000 0.0586645 0.0000000
17 0.015819 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0317906
K #1 1 X
18 728.184499 17.0471093 0.0000000 0.0000000 0.0000000
19 172.132651 22.2132261 0.0000000 0.0000000 0.0000000
20 54.829847 23.9650934 0.0000000 0.0000000 0.0000000
21 20.166266 18.7329145 0.0000000 0.0000000 0.0000000
22 7.861073 8.8764745 0.0000000 0.0000000 0.0000000
23 3.110521 1.6004039 0.0000000 0.0000000 0.0000000
24 11.757337 0.0000000 -0.5140795 0.0000000 0.0000000
25 1.513962 0.0000000 0.8823791 0.0000000 0.0000000
26 0.583286 0.0000000 0.5042139 0.0000000 0.0000000
27 0.215705 0.0000000 0.0000000 0.2095390 0.0000000
28 0.041737 0.0000000 0.0000000 0.0000000 0.0268901
K #1 1 Y
29 728.184499 17.0471093 0.0000000 0.0000000 0.0000000
30 172.132651 22.2132261 0.0000000 0.0000000 0.0000000
31 54.829847 23.9650934 0.0000000 0.0000000 0.0000000
32 20.166266 18.7329145 0.0000000 0.0000000 0.0000000
33 7.861073 8.8764745 0.0000000 0.0000000 0.0000000
34 3.110521 1.6004039 0.0000000 0.0000000 0.0000000
35 11.757337 0.0000000 -0.5140795 0.0000000 0.0000000
36 1.513962 0.0000000 0.8823791 0.0000000 0.0000000
37 0.583286 0.0000000 0.5042139 0.0000000 0.0000000
38 0.215705 0.0000000 0.0000000 0.2095390 0.0000000
39 0.041737 0.0000000 0.0000000 0.0000000 0.0268901
K #1 1 Z
40 728.184499 17.0471093 0.0000000 0.0000000 0.0000000
41 172.132651 22.2132261 0.0000000 0.0000000 0.0000000
42 54.829847 23.9650934 0.0000000 0.0000000 0.0000000
43 20.166266 18.7329145 0.0000000 0.0000000 0.0000000
44 7.861073 8.8764745 0.0000000 0.0000000 0.0000000
45 3.110521 1.6004039 0.0000000 0.0000000 0.0000000
46 11.757337 0.0000000 -0.5140795 0.0000000 0.0000000
47 1.513962 0.0000000 0.8823791 0.0000000 0.0000000
48 0.583286 0.0000000 0.5042139 0.0000000 0.0000000
49 0.215705 0.0000000 0.0000000 0.2095390 0.0000000
50 0.041737 0.0000000 0.0000000 0.0000000 0.0268901
K #1 1 XX
51 0.930000 2.5108181 0.0000000 0.0000000
52 0.180000 0.0000000 0.1418068 0.0000000
53 0.054000 0.0000000 0.0000000 0.0172448
K #1 1 XY
54 0.930000 2.5108181 0.0000000 0.0000000
55 0.180000 0.0000000 0.1418068 0.0000000
56 0.054000 0.0000000 0.0000000 0.0172448
K #1 1 XZ
57 0.930000 2.5108181 0.0000000 0.0000000
58 0.180000 0.0000000 0.1418068 0.0000000
59 0.054000 0.0000000 0.0000000 0.0172448
K #1 1 YY
60 0.930000 2.5108181 0.0000000 0.0000000
61 0.180000 0.0000000 0.1418068 0.0000000
62 0.054000 0.0000000 0.0000000 0.0172448
K #1 1 YZ
63 0.930000 2.5108181 0.0000000 0.0000000
64 0.180000 0.0000000 0.1418068 0.0000000
65 0.054000 0.0000000 0.0000000 0.0172448
K #1 1 ZZ
66 0.930000 2.5108181 0.0000000 0.0000000
67 0.180000 0.0000000 0.1418068 0.0000000
68 0.054000 0.0000000 0.0000000 0.0172448
H #2 1 S
69 34.061341 0.2556299 0.0000000 0.0000000
70 5.123575 0.4613600 0.0000000 0.0000000
71 1.164663 0.6811215 0.0000000 0.0000000
72 0.327230 0.0000000 0.3083545 0.0000000
73 0.103072 0.0000000 0.0000000 0.1296483
H #2 1 X
74 1.407000 2.1842770 0.0000000
75 0.388000 0.0000000 0.4364955
H #2 1 Y
76 1.407000 2.1842770 0.0000000
77 0.388000 0.0000000 0.4364955
H #2 1 Z
78 1.407000 2.1842770 0.0000000
79 0.388000 0.0000000 0.4364955
H #2 1 XX
80 1.057000 3.1412414
H #2 1 XY
81 1.057000 3.1412414
H #2 1 XZ
82 1.057000 3.1412414
H #2 1 YY
83 1.057000 3.1412414
H #2 1 YZ
84 1.057000 3.1412414
H #2 1 ZZ
85 1.057000 3.1412414
SYMMETRY TRANSFORMATION INTO 47 SYMMETRY-ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 1
1 1 K #1 S 1 1.0
2 2 K #1 S 2 1.0
3 3 K #1 S 3 1.0
4 4 K #1 S 4 1.0
5 5 K #1 S 5 1.0
6 6 K #1 S 6 1.0
7 7 K #1 Z 15 1.0
8 8 K #1 Z 16 1.0
9 9 K #1 Z 17 1.0
10 10 K #1 Z 18 1.0
11 11 K #1 XX 19 -1.0 28 -1.0 34 2.0
12 12 K #1 XX 20 -1.0 29 -1.0 35 2.0
13 13 K #1 XX 21 -1.0 30 -1.0 36 2.0
14 14 K #1 YY 19 1.0 28 -1.0
15 15 K #1 YY 20 1.0 29 -1.0
16 16 K #1 YY 21 1.0 30 -1.0
17 17 K #1 ZZ 37 1.0
18 18 K #1 ZZ 38 1.0
19 19 K #1 ZZ 39 1.0
20 20 H #2 S 44 1.0
21 21 H #2 S 45 1.0
22 22 H #2 S 46 -1.0 49 -1.0 51 2.0
23 23 H #2 Z 46 1.0 49 -1.0
24 24 H #2 Z 7 1.0
25 25 H #2 XX 8 1.0
26 26 H #2 YY 9 1.0
27 27 H #2 ZZ 10 1.0
IRREDUCIBLE REPRESENTATION NUMBER 2
28 1 K #1 X 25 1.0
29 2 K #1 X 26 1.0
30 3 K #1 X 27 1.0
31 4 K #1 X 40 1.0
32 5 K #1 XZ 41 1.0
33 6 K #1 XZ 48 1.0
34 7 K #1 XZ 11 1.0
35 8 H #2 X 12 1.0
36 9 H #2 X 13 1.0
37 10 H #2 XZ 14 1.0
IRREDUCIBLE REPRESENTATION NUMBER 3
38 1 K #1 Y 31 1.0
39 2 K #1 Y 32 1.0
40 3 K #1 Y 33 1.0
41 4 K #1 Y 42 1.0
42 5 K #1 YZ 43 1.0
43 6 K #1 YZ 50 1.0
44 7 K #1 YZ 22 1.0
45 8 H #2 Y 23 1.0
46 9 H #2 Y 24 1.0
47 10 H #2 YZ 47 1.0
IRREDUCIBLE REPRESENTATION NUMBER 4
48 1 K #1 XY
49 2 K #1 XY
50 3 K #1 XY
51 4 H #2 XY
NUCLEAR REPULSION ENERGY: 4.4885557589 A.U.
One-electron integrals took 0.006305 seconds
@TWOEL-I, 22655 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 54740 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 31811 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 22466 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 131672
Two-electron integrals took 0.260634 seconds
Nuclear repulsion energy: 4.488555758929
--executable xvmol finished with status 0 in 0.41 seconds (walltime).
--invoking executable--
/project1/nike/cfour_v2.00beta_May2019xnmol_noLABBASIS/bin/xvmol2ja
--executable xvmol2ja finished with status 0 in 0.01 seconds (walltime).
--invoking executable--
/project1/nike/cfour_v2.00beta_May2019xnmol_noLABBASIS/bin/xvscf
There are 47 functions in the AO basis.
There are 4 irreducible representations.
Irrep # of functions
1 23
2 10
3 10
4 4
Parameters for SCF calculation:
SCF reference function: ROHF
Maximum number of iterations: 9999
Full symmetry point group: CXv
Computational point group: C2v
Initial density matrix: CORE
SCF convergence tolerance: 10**(-10)
DIIS convergence acceleration: ON
Latest start for DIIS: 5
DIIS order: 6
Memory information: 132761 words required.
Fock matrices are constructed from AO integral file.
@GETMEM-I, Allocated 1 MB of main memory.
Initialization and symmetry analysis required 0.002 seconds.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 6 2 2 0
Beta population by irrep: 5 2 2 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 4.488555758928571 0.0000000000D+00
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
1 -594.118140974147423 0.2454505403D+01
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
2 -597.765280716796838 0.2141581756D+01
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
3 -599.232004251509238 0.9183656570D+00
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
4 -599.484009144623087 0.2867012706D+00
current occupation vector
6 2 2 0
5 2 2 0
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
1
2.453592884421596E-014 -9.882813555556528E-016
reorthoganalization of MOs is carried out
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
1
1.887379141862766E-015 -4.317037796445351E-015
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
2
2.431388423929093E-014 2.985059988916735E-014
reorthoganalization of MOs is carried out
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
2
1.665334536937735E-015 -2.391143590531863E-017
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
3
3.508304757815495E-014 3.234889530957021E-014
reorthoganalization of MOs is carried out
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
3
-2.220446049250313E-016 -3.653105453904360E-016
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
4
-2.886579864025407E-015 -6.603553560089251E-017
reorthoganalization of MOs is carried out
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
4
0.000000000000000E+000 -3.260229813981802E-017
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
5 -599.496216146673646 0.3931831210D-01
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
6 -599.496468577861492 0.1421992208D-01
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
7 -599.496476679817874 0.1795738394D-02
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
8 -599.496480421100387 0.1268610312D-02
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
9 -599.496480730758435 0.4036574881D-03
current occupation vector
6 2 2 0
5 2 2 0
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
1
5.073719222536965E-014 2.066352688129092E-014
reorthoganalization of MOs is carried out
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
1
-4.440892098500626E-016 -3.798994540653504E-015
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
2
2.775557561562891E-015 -7.593692930112029E-015
reorthoganalization of MOs is carried out
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
2
-1.443289932012704E-015 7.063970144150158E-016
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
3
-2.697841949839130E-014 -1.008007638276521E-014
reorthoganalization of MOs is carried out
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
3
-6.661338147750939E-016 -1.991618181041506E-016
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
4
-6.661338147750939E-016 -3.087045034069714E-015
reorthoganalization of MOs is carried out
sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep
4
-4.440892098500626E-016 -4.538220419304882E-016
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
10 -599.496480732410078 0.8935446070D-04
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
11 -599.496480732885516 0.3654083165D-04
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.
processed 31811 ao basis integrals from
54 buffers.
processed 54740 ao basis integrals from
92 buffers.
12 -599.496480732909617 0.6083009464D-05
current occupation vector
6 2 2 0
5 2 2 0
processed 22655 ao basis integrals from
38 buffers.