[molpro-user] LCCSD(T) calculation on allene
BRENNER Valerie
valerie.brenner at cea.fr
Mon Nov 27 15:57:16 GMT 2006
Hello,
I have problem to perform a LCCSD(T) calculation on
the allene molecule. I have tried some options describe in
the doc of molpro but the program always stop in the second
iteration of the ierative process of the lccsd calculation with
a unreasonable norm :
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1
VAR(S) VAR(P) DIIS TIME
1 1.17798817 -0.47256012 -116.37667370 0.00048851
-0.03091800 0.19D-02 0.66D-02 0 0 362.78
2 338.77339511 -0.49959359 -116.40370717 -0.02703347
-1684.90682981 0.76D-04 0.34D+03 0 0 378.60
UNREASONABLE NORM. CALCULATION STOPPED
Norm of t1 vector: 0.00254429 S-energy: 0.00000000
Norm of t2 vector: 337.77085082 P-energy: -0.49959359
?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED USING
THE NOCHECK OPTION.
I join to this mail two results of calculation, one standard and one
with option for conjugated systems.The two input are :
______________________
basis=vtz
rcc=1.32 ang
rch=1.08 ang
acc=120 degree
Geometry={ !Z-matrix
input
nosym, noorient
C1
C2,c1,rcc
Q1,c1,rcc,c2,45
C3,c2,rcc,c1,180,q1,0
h1,c1,rch,c2,acc,q1,0
h2,c1,rch,c2,acc,h1,180
h3,c3,rch,c2,acc,h1,90
h4,c3,rch,c2,acc,h2,90}
hf
ACCU,14
lccsd(T),THRBP=0.985
optg
____________________________________
basis=vtz
rcc=1.32 ang
rch=1.08 ang
acc=120 degree
Geometry={ !Z-matrix
input
nosym, noorient
C1
C2,c1,rcc
Q1,c1,rcc,c2,45
C3,c2,rcc,c1,180,q1,0
h1,c1,rch,c2,acc,q1,0
h2,c1,rch,c2,acc,h1,180
h3,c3,rch,c2,acc,h1,90
h4,c3,rch,c2,acc,h2,90}
hf
ACCU,16
lccsd(T),THRBP=0.985,MERGEDOM=1,pipek=2;
optg
FREQUENCIES,NUMERICAL
Thank you in advance
Best regards,
--
Valérie Brenner
Equipe Chimie Théorique
Laboratoire Francis Perrin
DSM/DRECAM/SPAM-LFP (CEA-CNRS, URA 2453)
CEA-SACLAY, Bat 522
91191 Gif sur Yvette Cedex
Tel : 33 1 69 08 76 42
Fax: 33 1 69 08 12 13
Email : valerie.brenner at cea.fr
Site web : http://www-lfp.cea.fr
---------------------------------------------------
-------------- next part --------------
Primary working directories: /home/hyperion3/tmp/
Secondary working directories: /home/hyperion3/tmp/
mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 33 mindgv= 65 mindgc= 32 mindgl= 7 mindgr= 24 noblas=0 nroll=3 minvec=7
default implementation of scratch files=df
***, Allene geometry optimization using Z-Matrix
basis=vtz
rcc=1.32 ang
rch=1.08 ang
acc=120 degree
Geometry={ !Z-matrix input
nosym, noorient
C1
C2,c1,rcc
Q1,c1,rcc,c2,45
C3,c2,rcc,c1,180,q1,0
h1,c1,rch,c2,acc,q1,0
h2,c1,rch,c2,acc,h1,180
h3,c3,rch,c2,acc,h1,90
h4,c3,rch,c2,acc,h2,90}
hf
ACCU,14
lccsd(T),THRBP=0.985
optg
FREQUENCIES,NUMERICAL
Variables initialized (517), CPU time= 0.02 sec
Commands initialized (293), CPU time= 0.02 sec, 434 directives.
Default parameters read. Elapsed time= 0.07 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2006.1 linked 17 Oct 2006 15:05:37
**********************************************************************************************************************************
LABEL * Allene geometry optimization using Z-Matrix
OSF1-V5.1/hyperion.saclay.cea.fr(alpha) 64 bit version (f90/cxml) DATE: 20-Nov-06 TIME: 18:08:45
**********************************************************************************************************************************
Patch level: 38
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = VTZ
SETTING RCC = 1.32000000 ANG
SETTING RCH = 1.08000000 ANG
SETTING ACC = 120.00000000 DEGREE
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S cc-pVTZ selected for orbital group 1
Library entry C P cc-pVTZ selected for orbital group 1
Library entry C D cc-pVTZ selected for orbital group 1
Library entry C F cc-pVTZ selected for orbital group 1
Library entry H S cc-pVTZ selected for orbital group 2
Library entry H P cc-pVTZ selected for orbital group 2
Library entry H D cc-pVTZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C1 6.00 0.000000000 0.000000000 0.000000000
2 C2 6.00 0.000000000 0.000000000 2.494438305
3 C3 6.00 0.000000000 0.000000000 4.988876610
4 H1 1.00 0.000000000 1.767474769 -1.020452034
5 H2 1.00 0.000000000 -1.767474769 -1.020452034
6 H3 1.00 1.767474769 0.000000000 6.009328644
7 H4 1.00 -1.767474769 0.000000000 6.009328644
Bond lengths in Bohr (Angstrom)
1-2 2.494438305 1-4 2.040904068 1-5 2.040904068 2-3 2.494438305 3-6 2.040904068
(1.320000000) (1.080000000) (1.080000000) (1.320000000) (1.080000000)
3-7 2.040904068
(1.080000000)
Bond angles
1-2-3 180.00000000 2-1-4 120.00000000 2-1-5 120.00000000 2-3-6 120.00000000
2-3-7 120.00000000 4-1-5 120.00000000 6-3-7 120.00000000
NUCLEAR CHARGE: 22
NUMBER OF PRIMITIVE AOS: 209
NUMBER OF SYMMETRY AOS: 190
NUMBER OF CONTRACTIONS: 146 ( 146A )
NUMBER OF CORE ORBITALS: 3 ( 3A )
NUMBER OF VALENCE ORBITALS: 16 ( 16A )
NUCLEAR REPULSION ENERGY 58.87341966
Eigenvalues of metric
1 0.153E-03 0.675E-03 0.961E-03 0.145E-02 0.149E-02 0.151E-02 0.151E-02 0.165E-02
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
138.150 MB (compressed) written to integral file ( 26.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 57582546. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 7296729 RECORD LENGTH: 524288
Memory used in sort: 7.85 MW
SORT1 READ 64613946. AND WROTE 30641399. INTEGRALS IN 92 RECORDS. CPU TIME: 2.67 SEC, REAL TIME: 3.97 SEC
SORT2 READ 30641399. AND WROTE 57582546. INTEGRALS IN 527 RECORDS. CPU TIME: 4.00 SEC, REAL TIME: 6.33 SEC
FILE SIZES: FILE 1: 140.5 MBYTE, FILE 4: 385.9 MBYTE, TOTAL: 526.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 122.96 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 17.37 17.17
REAL TIME * 21.63 SEC
DISK USED * 526.97 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 11+ 11-
CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 11
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -115.86987140 194.510366 0.000000 0.000000 0.000000 0
2 0.000D+00 0.266D-02 -115.90013149 192.663426 0.000000 0.000000 0.000000 1
3 0.555D-02 0.902D-03 -115.90351159 193.396918 0.000000 0.000000 0.000000 2
4 0.152D-02 0.291D-03 -115.90408342 193.226131 0.000000 0.000000 0.000000 3
5 0.746D-03 0.606D-04 -115.90410863 193.255919 0.000000 0.000000 0.000000 4
6 0.165D-03 0.341D-04 -115.90411263 193.252409 0.000000 0.000000 0.000000 5
7 0.540D-04 0.912D-05 -115.90411351 193.253454 0.000000 0.000000 0.000000 6
8 0.307D-04 0.312D-05 -115.90411357 193.253392 0.000000 0.000000 0.000000 7
9 0.108D-04 0.238D-06 -115.90411358 193.253381 0.000000 0.000000 0.000000 7
10 0.911D-06 0.240D-07 -115.90411358 193.253382 0.000000 0.000000 0.000000 6
11 0.689D-07 0.493D-08 -115.90411358 193.253380 0.000000 0.000000 0.000000 0
Final occupancy: 11
!RHF STATE 1.1 ENERGY -115.904113575096
Nuclear energy 58.87341966
One-electron energy -271.40422332
Two-electron energy 96.62669008
Virial quotient -1.00222413
!RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 122.96 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.77 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 42.63 25.27 17.17
REAL TIME * 48.33 SEC
DISK USED * 526.97 MB
**********************************************************************************************************************************
Input parameters for LOCAL:
LOCAL = -1.000000
DOMSEL = 0.985000
1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Local implementation by C. Hampel and H.-J. Werner, 1996
M. Schuetz, G. Hetzer, and H.-J. Werner, 1999
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 3 ( 3 )
Number of closed-shell orbitals: 8 ( 8 )
Number of external orbitals: 135 ( 135 )
Options for lccsd:
local= 4
itripl= 1
iopdom= 5
isdom= 2
i3ext= 3
i4ext= 1
Using operators K(Cij)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Local correlation treatment
===========================
LOCAL=4 IBASO=0 NONORM=0 IDLCOR=2 KEEPCORE=1 SKIPD=3 LOCSNG=0 LOCMUL=0 CANBLK=1 SHELLPERM=T
Thresholds:
THRLOC= 1.00D-06 (Smallest allowed eigenvalue in domain redundancy check)
THRGAP= 1.00D-06 (Minimum eigenvalue gap in domain redundancy check)
THRLOCT=1.00D-06 (Smallest allowed eigenvalue in domain redundancy check of triples)
THRGAPT=1.00D-06 (Minimum eigenvalue gap in domain redundancy check of triples)
THRORB= 1.00D-06 (Norm of projected orbitals)
THRMP2= 1.00D-08 (Neglect of small Fock matrix elements)
Orbital domain selection criteria:
CHGFRAC= 0.985 CHGMIN= 0.010 CHGMINH= 0.030 CHGMAX= 0.400 CHGMIN_PAIRS= 0.200 MERGEDOM=0 CANBLK=1
Weak and distant pair selection criteria:
RCLOSE= 1.000 RWEAK= 3.000 RDIST= 8.000 RVDIST=15.000 KEEPCLS=0 MP4CLS=0
Pipek-Mezey localisation finished (npass= 9 nrot= 220 Thresh= 0.10D-08 CPU= 0.02 sec)
Ordering localized MOs according to charge centroids
Generating projected atomic orbitals
Deleting projected core orbital 1.1 (C1 1s) Norm= 0.13D-02
Deleting projected core orbital 31.1 (C2 1s) Norm= 0.12D-02
Deleting projected core orbital 61.1 (C3 1s) Norm= 0.13D-02
Ranking of atoms according to Loewdin charges
Orbital domains
Orb. Atom Charge Crit.
4.1 1 C1 1.01 0.000
5 H2 0.85 0.993
5.1 1 C1 1.01 0.000
4 H1 0.85 0.993
6.1 1 C1 0.99 0.000
2 C2 0.86 0.992
7.1 1 C1 0.98 0.000
2 C2 0.92 0.998
8.1 3 C3 0.98 0.000
2 C2 0.92 0.998
9.1 3 C3 0.99 0.000
2 C2 0.86 0.992
10.1 3 C3 1.01 0.000
7 H4 0.85 0.993
11.1 3 C3 1.01 0.000
6 H3 0.85 0.993
Number of strong pairs: 24
Number of close pairs: 8 Rmin= 2.494
Number of weak pairs: 4 Rmin= 4.989
FOCK MATRIX DIAGONALIZED IN THE SUBSPACE OF ORBITALS 6.1 7.1
FOCK MATRIX DIAGONALIZED IN THE SUBSPACE OF ORBITALS 8.1 9.1
Average pair domain sizes: 77 (strong pairs: 67, close pairs: 104, weak pairs: 88, distant pairs: 0)
Number of redundant orbitals: 78
Largest S-eigenvalue of redundant functions: 0.2372D-15 Pair: 25 Symmetry: 1
Smallest S-eigenvalue of domains 0.1847D-04 Pair: 26 Symmetry: 1
CPU-time for pair domains: 0.37 SEC
Distance criteria for operator lists: RMAXJ= 8.00 RMAXK= 8.00 RMAXL= 15.00
Distance criteria for operator domains: RDOMJ= 0.00 RDOMK= 8.00
Distance criterium for triples: RMAXT= 3.00
Using operator domains, iopdom=5 sdom=2 kextyp=0 triptyp=2
Number of orbital pairs: 36
Length of K(kl) list : 36
Number of operators K(kl): 36 ( 5.18 MB) Domain sizes: min: 118 max: 146 average: 137
Number of operators J(kl): 36 ( 2.61 MB) Domain sizes: min: 88 max: 118 average: 97
Number of operators J/K(E): 56 ( 6.14 MB) Domain sizes: min: 88 max: 118 average: 98
Number of orbital triples: 84 Number of 3-external CSFS: 68290048
Triples domains: min= 58 max= 118 average= 90
United T domains: min= 118 max= 146 average= 132 Triples per orbital: min= 20 max= 31 average= 25
Approximating single-pair interactions
3-ext domains extended with distance criterion RMAX3X= 5.00
File size for 4-external integrals using center quadruplets: 268.722 MB
Number of correlated orbitals: 8
Number of weak pair functions: 4 (treated by MP2)
Number of strong pair functions: 24
Total number of pair functions: 36
Number of singly external local CSFs: 416
Number of doubly external local CSFs: 218920 (all pairs) 187944 (strong pairs) 30976 (weak pairs)
Total number of local CSFs: 219337 (all pairs) 188361 (strong pairs)
Length of J-op integral file: 0.37 MB
Length of K-op integral file: 3.77 MB
Using 3-external integrals
File size for 3-external integrals using MO/center triples: 104.130 MB
Minimum memory for triples: 7974581 words
caching ratio 3-ext integrals: 7.0%
Integral thresholds in DTRAF: 1.0D-09 (AO) 1.0D-09 (SO) 1.0D-09 (PROD)
Paging disabled
Number of operators formed in this pass: 36
Memory needed by dtraf: 2.46 MW
D2EXT transformation finished. Total time: 53.25 sec (Integrals: 29.97 sec, Transformation: 23.28 sec)
Integral thresholds in D3EXT: 1.0D-09 (AO) 1.0D-09 (SO) 1.0D-09 (PROD)
Memory needed by D3EXTcen: 0.41 MW
Number of Q3 integrals generated: 23.74 MW
D3EXT transformation finished. Total time: 65.22 sec (Integrals: 31.53 sec, Transformation: 33.68 sec)
Integral thresholds in D4EXT: 1.0D-09 (AO) 1.0D-09 (SO) 1.0D-10 (PROD)
Memory needed by D4EXTcen: 3.91 MW
Number of Q3 integrals generated overall: 144.300 MW
D4EXT transformation finished. Total time: 234.82 sec (Integrals: 17.07 sec, Transformation: 217.73 sec)
Minimum memory for LMP2: 1.16 MW, used: 1.61 MW
Threshold for neglect of couplings: 0.10D-07 LMP2ALGO= 1 DYNAMIC=0 LIIS=1
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR THR CPU DIIS
1 1.16018105 -0.46646319 -116.37057677 -0.46646319 0.16D+00 0.10D-04 0.13 0 0
2 1.15966589 -0.47074693 -116.37486050 -0.00428373 0.95D-03 0.10D-07 0.95 1 1
3 1.16598254 -0.47302094 -116.37713451 -0.00227401 0.11D-04 0.10D-07 1.75 2 2
4 1.16598697 -0.47304829 -116.37716187 -0.00002735 0.14D-06 0.10D-07 2.57 3 3
5 1.16599651 -0.47304863 -116.37716220 -0.00000034 0.21D-08 0.10D-07 3.37 4 4
6 1.16599838 -0.47304863 -116.37716221 0.00000000 0.22D-10 0.10D-07 4.18 5 5
CPU TIME FOR ITERATIVE MP2: 4.18 SEC
MP2 energy of close pairs: -0.01197220
MP2 energy of weak pairs: -0.00192856
MP2 correlation energy: -0.47304863
MP2 total energy: -116.37716221
LMP2 singlet pair energy -0.31100717
LMP2 triplet pair energy -0.16204146
SCS-LMP2 correlation energy: -0.47403440 (PS= 1.200000 PT= 0.333333)
SCS-LMP2 total energy: -116.37814798
Minimum memory for LCCSD: 1.16 MW, used: 2.14 MW, max: 2.14 MW
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.17798817 -0.47256012 -116.37667370 0.00048851 -0.03091800 0.19D-02 0.66D-02 0 0 362.78
2 338.77339511 -0.49959359 -116.40370717 -0.02703347 -1684.90682981 0.76D-04 0.34D+03 0 0 378.60
UNREASONABLE NORM. CALCULATION STOPPED
Norm of t1 vector: 0.00254429 S-energy: 0.00000000
Norm of t2 vector: 337.77085082 P-energy: -0.49959359
?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED USING THE NOCHECK OPTION.
RESULTS
=======
Correlation energy of singles: -0.000000001259
Correlation energy of strong pairs: -0.499593589031
MP2 energy of close pairs: -0.011972195727
MP2 energy of weak pairs: -0.001928556251
Total weak+close pair energy: -0.013900751977
LCCSD singlet pair energy -0.355421588250
LCCSD triplet pair energy -0.158072752758
Reference energy -115.904113575095
Correlation energy -0.513494342267
!LCCSD STATE 1.1 ENERGY -116.417607917362
Program statistics:
Available memory in ccsd: 7982875
Min. memory needed in ccsd: 1159755
Max. memory used in ccsd: 2137931
? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in ccsd_loc
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 122.96 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.77 700 1000 2100
GEOM BASIS RHF
5 11 6.36 4000 9124 9125 9126 9123 4001 4002 7005 9242 3600
FOP IATSAO IDLP IDOMA_X TRIPLST JOP 3EXT J(E) J3INT EPP
8123
KLMP2
6 6 13.66 4000 1105 1106 9000 4001 7006
MOs SPAO FPAO W KOP K(E)
7 4 4.17 4200 4201 5401 4100
NCP NCP1 NKCP1 NCS
8 1 0.93 5400
NKCP
PROGRAMS * TOTAL FEHLER HF INT
CPU TIMES * 421.28 378.60 25.27 17.17
REAL TIME * 639.60 SEC
DISK USED * 2.81 GB
**********************************************************************************************************************************
-------------- next part --------------
Primary working directories: /home/hyperion3/tmp/
Secondary working directories: /home/hyperion3/tmp/
mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 33 mindgv= 65 mindgc= 32 mindgl= 7 mindgr= 24 noblas=0 nroll=3 minvec=7
default implementation of scratch files=df
***, Allene geometry optimization using Z-Matrix
basis=vtz
rcc=1.32 ang
rch=1.08 ang
acc=120 degree
Geometry={ !Z-matrix input
nosym, noorient
C1
C2,c1,rcc
Q1,c1,rcc,c2,45
C3,c2,rcc,c1,180,q1,0
h1,c1,rch,c2,acc,q1,0
h2,c1,rch,c2,acc,h1,180
h3,c3,rch,c2,acc,h1,90
h4,c3,rch,c2,acc,h2,90}
hf
ACCU,16
lccsd(T),THRBP=0.985,MERGEDOM=1,pipek=2;
optg
FREQUENCIES,NUMERICAL
Variables initialized (517), CPU time= 0.02 sec
Commands initialized (293), CPU time= 0.02 sec, 434 directives.
Default parameters read. Elapsed time= 0.07 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2006.1 linked 17 Oct 2006 15:05:37
**********************************************************************************************************************************
LABEL * Allene geometry optimization using Z-Matrix
OSF1-V5.1/hyperion.saclay.cea.fr(alpha) 64 bit version (f90/cxml) DATE: 20-Nov-06 TIME: 19:29:38
**********************************************************************************************************************************
Patch level: 38
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = VTZ
SETTING RCC = 1.32000000 ANG
SETTING RCH = 1.08000000 ANG
SETTING ACC = 120.00000000 DEGREE
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S cc-pVTZ selected for orbital group 1
Library entry C P cc-pVTZ selected for orbital group 1
Library entry C D cc-pVTZ selected for orbital group 1
Library entry C F cc-pVTZ selected for orbital group 1
Library entry H S cc-pVTZ selected for orbital group 2
Library entry H P cc-pVTZ selected for orbital group 2
Library entry H D cc-pVTZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C1 6.00 0.000000000 0.000000000 0.000000000
2 C2 6.00 0.000000000 0.000000000 2.494438305
3 C3 6.00 0.000000000 0.000000000 4.988876610
4 H1 1.00 0.000000000 1.767474769 -1.020452034
5 H2 1.00 0.000000000 -1.767474769 -1.020452034
6 H3 1.00 1.767474769 0.000000000 6.009328644
7 H4 1.00 -1.767474769 0.000000000 6.009328644
Bond lengths in Bohr (Angstrom)
1-2 2.494438305 1-4 2.040904068 1-5 2.040904068 2-3 2.494438305 3-6 2.040904068
(1.320000000) (1.080000000) (1.080000000) (1.320000000) (1.080000000)
3-7 2.040904068
(1.080000000)
Bond angles
1-2-3 180.00000000 2-1-4 120.00000000 2-1-5 120.00000000 2-3-6 120.00000000
2-3-7 120.00000000 4-1-5 120.00000000 6-3-7 120.00000000
NUCLEAR CHARGE: 22
NUMBER OF PRIMITIVE AOS: 209
NUMBER OF SYMMETRY AOS: 190
NUMBER OF CONTRACTIONS: 146 ( 146A )
NUMBER OF CORE ORBITALS: 3 ( 3A )
NUMBER OF VALENCE ORBITALS: 16 ( 16A )
NUCLEAR REPULSION ENERGY 58.87341966
Eigenvalues of metric
1 0.153E-03 0.675E-03 0.961E-03 0.145E-02 0.149E-02 0.151E-02 0.151E-02 0.165E-02
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
138.150 MB (compressed) written to integral file ( 26.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 57582546. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 7296729 RECORD LENGTH: 524288
Memory used in sort: 7.85 MW
SORT1 READ 64613946. AND WROTE 30641399. INTEGRALS IN 92 RECORDS. CPU TIME: 2.70 SEC, REAL TIME: 4.07 SEC
SORT2 READ 30641399. AND WROTE 57582546. INTEGRALS IN 527 RECORDS. CPU TIME: 4.00 SEC, REAL TIME: 6.50 SEC
FILE SIZES: FILE 1: 140.5 MBYTE, FILE 4: 385.9 MBYTE, TOTAL: 526.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 122.96 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 17.27 17.07
REAL TIME * 21.87 SEC
DISK USED * 526.97 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 11+ 11-
CONVERGENCE THRESHOLDS: 1.00E-08 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 11
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -115.86987140 194.510366 0.000000 0.000000 0.000000 0
2 0.000D+00 0.266D-02 -115.90013149 192.663426 0.000000 0.000000 0.000000 1
3 0.555D-02 0.902D-03 -115.90351159 193.396918 0.000000 0.000000 0.000000 2
4 0.152D-02 0.291D-03 -115.90408342 193.226131 0.000000 0.000000 0.000000 3
5 0.746D-03 0.606D-04 -115.90410863 193.255919 0.000000 0.000000 0.000000 4
6 0.165D-03 0.341D-04 -115.90411263 193.252409 0.000000 0.000000 0.000000 5
7 0.540D-04 0.912D-05 -115.90411351 193.253454 0.000000 0.000000 0.000000 6
8 0.307D-04 0.312D-05 -115.90411357 193.253392 0.000000 0.000000 0.000000 7
9 0.108D-04 0.238D-06 -115.90411358 193.253381 0.000000 0.000000 0.000000 7
10 0.911D-06 0.240D-07 -115.90411358 193.253382 0.000000 0.000000 0.000000 6
11 0.689D-07 0.367D-08 -115.90411358 193.253380 0.000000 0.000000 0.000000 5
12 0.185D-07 0.902D-09 -115.90411358 193.253381 0.000000 0.000000 0.000000 5
13 0.313D-08 0.329D-09 -115.90411358 193.253380 0.000000 0.000000 0.000000 0
Final occupancy: 11
!RHF STATE 1.1 ENERGY -115.904113575095
Nuclear energy 58.87341966
One-electron energy -271.40422342
Two-electron energy 96.62669018
Virial quotient -1.00222412
!RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 122.96 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.77 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 47.22 29.95 17.07
REAL TIME * 53.67 SEC
DISK USED * 526.97 MB
**********************************************************************************************************************************
Input parameters for LOCAL:
LOCAL = -1.000000
PIPEK = 2.000000
MERGEDOM = 1.000000
DOMSEL = 0.985000
1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Local implementation by C. Hampel and H.-J. Werner, 1996
M. Schuetz, G. Hetzer, and H.-J. Werner, 1999
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 3 ( 3 )
Number of closed-shell orbitals: 8 ( 8 )
Number of external orbitals: 135 ( 135 )
Options for lccsd:
local= 4
itripl= 1
iopdom= 5
isdom= 2
i3ext= 3
i4ext= 1
Using operators K(Cij)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Local correlation treatment
===========================
LOCAL=4 IBASO=0 NONORM=0 IDLCOR=2 KEEPCORE=1 SKIPD=3 LOCSNG=0 LOCMUL=0 CANBLK=1 SHELLPERM=T
Thresholds:
THRLOC= 1.00D-06 (Smallest allowed eigenvalue in domain redundancy check)
THRGAP= 1.00D-06 (Minimum eigenvalue gap in domain redundancy check)
THRLOCT=1.00D-06 (Smallest allowed eigenvalue in domain redundancy check of triples)
THRGAPT=1.00D-06 (Minimum eigenvalue gap in domain redundancy check of triples)
THRORB= 1.00D-06 (Norm of projected orbitals)
THRMP2= 1.00D-08 (Neglect of small Fock matrix elements)
Orbital domain selection criteria:
CHGFRAC= 0.985 CHGMIN= 0.010 CHGMINH= 0.030 CHGMAX= 0.400 CHGMIN_PAIRS= 0.200 MERGEDOM=1 CANBLK=1
Weak and distant pair selection criteria:
RCLOSE= 1.000 RWEAK= 3.000 RDIST= 8.000 RVDIST=15.000 KEEPCLS=0 MP4CLS=0
Pipek-Mezey localisation finished (npass= 9 nrot= 213 Thresh= 0.10D-08 CPU= 0.00 sec)
Ordering localized MOs according to charge centroids
Localized orbitals
-------------------
Orb #Atoms Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz
1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2-
1 3d1+ 1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+
2 1s 2 1s 2 1s 2 1s 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz
2 2px 2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2-
2 3d1+ 2 3d2+ 2 3d1- 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+
3 1s 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz
3 2px 3 2py 3 2pz 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 3d0 3 3d2-
3 3d1+ 3 3d2+ 3 3d1- 3 4f1+ 3 4f1- 3 4f0 3 4f3+ 3 4f2- 3 4f3- 3 4f2+
4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 4 3d0
4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 5 1s 5 1s 5 1s 5 2px 5 2py 5 2pz
5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 6 1s 6 1s
6 1s 6 2px 6 2py 6 2pz 6 2px 6 2py 6 2pz 6 3d0 6 3d2- 6 3d1+
6 3d2+ 6 3d1- 7 1s 7 1s 7 1s 7 2px 7 2py 7 2pz 7 2px 7 2py
7 2pz 7 3d0 7 3d2- 7 3d1+ 7 3d2+ 7 3d1-
4.1 1.82952 -0.699145 0.008435 -0.459994 0.010162 0.001742 0.000000 0.478171 0.281529 0.000000 -0.032529 -0.021460
0.000000 -0.067421 -0.065694 0.002281 0.000000 0.000000 0.010046 -0.010770 0.001554 0.000000
0.000000 0.016511 -0.011627 0.000000 0.002207 -0.002244 0.000000 0.000000 -0.002144 -0.003592
0.002924 0.044316 -0.001072 0.036025 0.000000 0.044541 -0.039460 0.000000 -0.000695 -0.007382
0.000000 -0.034928 -0.033919 -0.000088 0.000000 0.000000 0.000239 -0.008094 0.002357 0.000000
0.000000 -0.002511 -0.009814 0.000000 0.002789 -0.001920 0.000000 0.000000 0.000079 0.000305
0.000418 -0.010612 -0.000517 0.026193 0.000000 -0.058210 0.013355 0.000000 0.000478 -0.003161
0.000000 -0.010306 -0.007298 0.000111 0.000000 0.000000 -0.000056 0.000677 0.001451 0.000000
0.000000 0.001196 0.001993 0.000000 -0.001155 -0.000333 0.000000 0.000000 -0.000228 0.000010
0.058458 0.020013 0.005901 0.000000 0.001236 0.003208 0.000000 -0.000769 0.009190 0.001306
0.000000 0.000000 0.000194 -0.001742 -0.798927 0.138262 0.222985 0.000000 -0.014713 -0.008895
0.000000 -0.012431 -0.004408 0.000554 0.000000 0.000000 0.002469 -0.003054 0.001702 -0.001864
0.000880 -0.000012 -0.000625 0.000129 0.000477 -0.001676 0.000539 -0.000115 0.000192 -0.000047
-0.000004 0.000125 0.001702 -0.001864 0.000880 0.000012 -0.000625 0.000129 -0.000477 -0.001676
0.000539 -0.000115 -0.000192 0.000047 -0.000004 0.000125
5.1 1.82952 -0.699145 0.008435 -0.459994 0.010162 0.001742 0.000000 -0.478171 0.281529 0.000000 0.032529 -0.021460
0.000000 0.067421 -0.065694 0.002281 0.000000 0.000000 0.010046 0.010770 0.001554 0.000000
0.000000 0.016511 0.011627 0.000000 -0.002207 -0.002244 0.000000 0.000000 0.002144 -0.003592
0.002924 0.044316 -0.001072 0.036025 0.000000 -0.044541 -0.039460 0.000000 0.000695 -0.007382
0.000000 0.034928 -0.033919 -0.000088 0.000000 0.000000 0.000239 0.008094 0.002357 0.000000
0.000000 -0.002511 0.009814 0.000000 -0.002789 -0.001920 0.000000 0.000000 -0.000079 0.000305
0.000418 -0.010612 -0.000517 0.026193 0.000000 0.058210 0.013355 0.000000 -0.000478 -0.003161
0.000000 0.010306 -0.007298 0.000111 0.000000 0.000000 -0.000056 -0.000677 0.001451 0.000000
0.000000 0.001196 -0.001993 0.000000 0.001155 -0.000333 0.000000 0.000000 0.000228 0.000010
-0.798927 0.138262 0.222985 0.000000 0.014713 -0.008895 0.000000 0.012431 -0.004408 0.000554
0.000000 0.000000 0.002469 0.003054 0.058458 0.020013 0.005901 0.000000 -0.001236 0.003208
0.000000 0.000769 0.009190 0.001306 0.000000 0.000000 0.000194 0.001742 0.001702 -0.001864
0.000880 -0.000012 0.000625 0.000129 0.000477 0.001676 0.000539 -0.000115 -0.000192 -0.000047
-0.000004 -0.000125 0.001702 -0.001864 0.000880 0.000012 0.000625 0.000129 -0.000477 0.001676
0.000539 -0.000115 0.000192 0.000047 -0.000004 -0.000125
6.1 2.02673 -0.396216 0.000000 0.000000 0.000000 0.000000 0.606894 0.000000 0.000000 -0.010194 0.000000 0.000000
0.022505 0.000000 0.000000 0.000000 0.000000 0.014332 0.000000 0.000000 0.000000 0.000000
0.028113 0.000000 0.000000 0.006554 0.000000 0.000000 -0.001913 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.569450 0.000000 0.000000 -0.002343 0.000000 0.000000
0.000101 0.000000 0.000000 0.000000 0.000000 -0.015307 0.000000 0.000000 0.000000 0.000000
-0.026659 0.000000 0.000000 0.011870 0.000000 0.000000 0.000053 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.031982 0.000000 0.000000 -0.010792 0.000000 0.000000
-0.047400 0.000000 0.000000 0.000000 0.000000 -0.010377 0.000000 0.000000 0.000000 0.000000
-0.015093 0.000000 0.000000 0.001389 0.000000 0.000000 -0.000753 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.005425 0.000000 0.000000 0.014635 0.000000 0.000000 0.000000
-0.001869 0.001583 0.000000 0.000000 0.000000 0.000000 0.000000 0.005425 0.000000 0.000000
0.014635 0.000000 0.000000 0.000000 0.001869 0.001583 0.000000 0.000000 -0.055648 0.005741
-0.011393 0.000135 0.000000 -0.000856 -0.002359 0.000000 -0.004064 0.000756 0.000000 0.000577
0.000240 0.000000 0.055648 -0.005741 0.011393 0.000135 0.000000 0.000856 -0.002359 0.000000
0.004064 -0.000756 0.000000 0.000577 -0.000240 0.000000
7.1 1.86688 -0.872345 -0.013235 0.426690 -0.012994 -0.101657 0.000000 0.000000 0.552352 0.000000 0.000000 -0.079834
0.000000 0.000000 -0.127920 0.020687 0.000000 0.000000 0.000473 0.000000 0.011880 0.000000
0.000000 -0.005479 0.000000 0.000000 0.000000 0.009487 0.000000 0.000000 0.000000 0.003287
-0.013789 0.576592 -0.009423 -0.111394 0.000000 0.000000 -0.531811 0.000000 0.000000 0.057426
0.000000 0.000000 0.135360 0.018572 0.000000 0.000000 0.000969 0.000000 0.020841 0.000000
0.000000 0.004979 0.000000 0.000000 0.000000 -0.008765 0.000000 0.000000 0.000000 -0.000799
-0.000581 -0.075047 0.002949 0.007662 0.000000 0.000000 0.066645 0.000000 0.000000 0.007357
0.000000 0.000000 -0.002440 -0.002433 0.000000 0.000000 0.000080 0.000000 -0.007772 0.000000
0.000000 0.001653 0.000000 0.000000 0.000000 0.002757 0.000000 0.000000 0.000000 0.000821
-0.076164 -0.026918 0.001415 0.000000 0.003602 0.001485 0.000000 0.014387 -0.002924 0.001879
0.000000 0.000000 0.001952 0.001080 -0.076164 -0.026918 0.001415 0.000000 -0.003602 0.001485
0.000000 -0.014387 -0.002924 0.001879 0.000000 0.000000 0.001952 -0.001080 0.002226 -0.005311
0.003781 0.000132 0.000000 0.000453 0.001767 0.000000 0.004325 -0.000150 0.000000 -0.000440
-0.000189 0.000000 0.002226 -0.005311 0.003781 -0.000132 0.000000 0.000453 -0.001767 0.000000
0.004325 -0.000150 0.000000 0.000440 -0.000189 0.000000
8.1 1.86688 -0.872345 0.000581 0.075047 -0.002949 -0.007662 0.000000 0.000000 0.066645 0.000000 0.000000 0.007357
0.000000 0.000000 -0.002440 0.002433 0.000000 0.000000 0.000080 0.000000 0.007772 0.000000
0.000000 0.001653 0.000000 0.000000 0.000000 0.002757 0.000000 0.000000 0.000000 -0.000821
0.013789 -0.576592 0.009423 0.111394 0.000000 0.000000 -0.531811 0.000000 0.000000 0.057426
0.000000 0.000000 0.135360 -0.018572 0.000000 0.000000 0.000969 0.000000 -0.020841 0.000000
0.000000 0.004979 0.000000 0.000000 0.000000 -0.008765 0.000000 0.000000 0.000000 0.000799
0.013235 -0.426690 0.012994 0.101657 0.000000 0.000000 0.552352 0.000000 0.000000 -0.079834
0.000000 0.000000 -0.127920 -0.020687 0.000000 0.000000 0.000473 0.000000 -0.011880 0.000000
0.000000 -0.005479 0.000000 0.000000 0.000000 0.009487 0.000000 0.000000 0.000000 -0.003287
-0.002226 0.005311 -0.003781 0.000000 -0.000132 0.000453 0.000000 -0.001767 0.004325 0.000150
0.000000 0.000000 -0.000189 -0.000440 -0.002226 0.005311 -0.003781 0.000000 0.000132 0.000453
0.000000 0.001767 0.004325 0.000150 0.000000 0.000000 -0.000189 0.000440 0.076164 0.026918
-0.001415 -0.003602 0.000000 0.001485 -0.014387 0.000000 -0.002924 -0.001879 0.000000 0.001080
0.001952 0.000000 0.076164 0.026918 -0.001415 0.003602 0.000000 0.001485 0.014387 0.000000
-0.002924 -0.001879 0.000000 -0.001080 0.001952 0.000000
9.1 2.02673 -0.396216 0.000000 0.000000 0.000000 0.000000 0.000000 0.031982 0.000000 0.000000 -0.010792 0.000000
0.000000 -0.047400 0.000000 0.000000 0.000000 0.000000 0.000000 0.010377 0.000000 0.000000
0.000000 0.000000 0.015093 0.000000 0.001389 0.000000 0.000000 0.000000 0.000753 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.569450 0.000000 0.000000 -0.002343 0.000000
0.000000 0.000101 0.000000 0.000000 0.000000 0.000000 0.000000 0.015307 0.000000 0.000000
0.000000 0.000000 0.026659 0.000000 0.011870 0.000000 0.000000 0.000000 -0.000053 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.606894 0.000000 0.000000 -0.010194 0.000000
0.000000 0.022505 0.000000 0.000000 0.000000 0.000000 0.000000 -0.014332 0.000000 0.000000
0.000000 0.000000 -0.028113 0.000000 0.006554 0.000000 0.000000 0.000000 0.001913 0.000000
-0.055648 0.005741 -0.011393 0.000000 0.000135 0.000856 0.000000 -0.002359 0.004064 0.000756
0.000000 0.000000 -0.000240 -0.000577 0.055648 -0.005741 0.011393 0.000000 0.000135 -0.000856
0.000000 -0.002359 -0.004064 -0.000756 0.000000 0.000000 0.000240 -0.000577 0.000000 0.000000
0.000000 0.000000 0.005425 0.000000 0.000000 0.014635 0.000000 0.000000 -0.001869 0.000000
0.000000 -0.001583 0.000000 0.000000 0.000000 0.000000 0.005425 0.000000 0.000000 0.014635
0.000000 0.000000 0.001869 0.000000 0.000000 -0.001583
10.1 1.82952 -0.699145 -0.000418 0.010612 0.000517 -0.026193 0.058210 0.000000 0.013355 -0.000478 0.000000 -0.003161
0.010306 0.000000 -0.007298 -0.000111 0.000000 0.000677 -0.000056 0.000000 -0.001451 0.000000
0.001993 0.001196 0.000000 0.001155 0.000000 -0.000333 -0.000228 0.000000 0.000000 -0.000010
-0.002924 -0.044316 0.001072 -0.036025 -0.044541 0.000000 -0.039460 0.000695 0.000000 -0.007382
0.034928 0.000000 -0.033919 0.000088 0.000000 -0.008094 0.000239 0.000000 -0.002357 0.000000
-0.009814 -0.002511 0.000000 -0.002789 0.000000 -0.001920 0.000079 0.000000 0.000000 -0.000305
-0.008435 0.459994 -0.010162 -0.001742 -0.478171 0.000000 0.281529 0.032529 0.000000 -0.021460
0.067421 0.000000 -0.065694 -0.002281 0.000000 -0.010770 0.010046 0.000000 -0.001554 0.000000
-0.011627 0.016511 0.000000 -0.002207 0.000000 -0.002244 -0.002144 0.000000 0.000000 0.003592
-0.001702 0.001864 -0.000880 0.000625 0.000012 0.000129 0.001676 -0.000477 0.000539 0.000115
-0.000192 0.000125 -0.000004 -0.000047 -0.001702 0.001864 -0.000880 0.000625 -0.000012 0.000129
0.001676 0.000477 0.000539 0.000115 0.000192 0.000125 -0.000004 0.000047 -0.058458 -0.020013
-0.005901 -0.001236 0.000000 0.003208 0.000769 0.000000 0.009190 -0.001306 0.000000 -0.001742
0.000194 0.000000 0.798927 -0.138262 -0.222985 0.014713 0.000000 -0.008895 0.012431 0.000000
-0.004408 -0.000554 0.000000 -0.003054 0.002469 0.000000
11.1 1.82952 -0.699145 -0.000418 0.010612 0.000517 -0.026193 -0.058210 0.000000 0.013355 0.000478 0.000000 -0.003161
-0.010306 0.000000 -0.007298 -0.000111 0.000000 -0.000677 -0.000056 0.000000 -0.001451 0.000000
-0.001993 0.001196 0.000000 -0.001155 0.000000 -0.000333 0.000228 0.000000 0.000000 -0.000010
-0.002924 -0.044316 0.001072 -0.036025 0.044541 0.000000 -0.039460 -0.000695 0.000000 -0.007382
-0.034928 0.000000 -0.033919 0.000088 0.000000 0.008094 0.000239 0.000000 -0.002357 0.000000
0.009814 -0.002511 0.000000 0.002789 0.000000 -0.001920 -0.000079 0.000000 0.000000 -0.000305
-0.008435 0.459994 -0.010162 -0.001742 0.478171 0.000000 0.281529 -0.032529 0.000000 -0.021460
-0.067421 0.000000 -0.065694 -0.002281 0.000000 0.010770 0.010046 0.000000 -0.001554 0.000000
0.011627 0.016511 0.000000 0.002207 0.000000 -0.002244 0.002144 0.000000 0.000000 0.003592
-0.001702 0.001864 -0.000880 -0.000625 0.000012 0.000129 -0.001676 -0.000477 0.000539 0.000115
0.000192 -0.000125 -0.000004 -0.000047 -0.001702 0.001864 -0.000880 -0.000625 -0.000012 0.000129
-0.001676 0.000477 0.000539 0.000115 -0.000192 -0.000125 -0.000004 0.000047 0.798927 -0.138262
-0.222985 -0.014713 0.000000 -0.008895 -0.012431 0.000000 -0.004408 -0.000554 0.000000 0.003054
0.002469 0.000000 -0.058458 -0.020013 -0.005901 0.001236 0.000000 0.003208 -0.000769 0.000000
0.009190 -0.001306 0.000000 0.001742 0.000194 0.000000
Generating projected atomic orbitals
Deleting projected core orbital 1.1 (C1 1s) Norm= 0.13D-02
Deleting projected core orbital 31.1 (C2 1s) Norm= 0.12D-02
Deleting projected core orbital 61.1 (C3 1s) Norm= 0.13D-02
Ranking of atoms according to Loewdin charges
Orbital domains
Orb. Atom Charge Crit.
4.1 1 C1 1.01 0.000
5 H2 0.85 0.993
5.1 1 C1 1.01 0.000
4 H1 0.85 0.993
6.1 1 C1 0.99 0.000
2 C2 0.86 0.992
7.1 1 C1 0.98 0.000
2 C2 0.92 0.998
8.1 3 C3 0.98 0.000
2 C2 0.92 0.998
9.1 3 C3 0.99 0.000
2 C2 0.86 0.992
10.1 3 C3 1.01 0.000
7 H4 0.85 0.993
11.1 3 C3 1.01 0.000
6 H3 0.85 0.993
Number of strong pairs: 24
Number of close pairs: 8 Rmin= 2.494
Number of weak pairs: 4 Rmin= 4.989
FOCK MATRIX DIAGONALIZED IN THE SUBSPACE OF ORBITALS 6.1 7.1
FOCK MATRIX DIAGONALIZED IN THE SUBSPACE OF ORBITALS 8.1 9.1
Average pair domain sizes: 77 (strong pairs: 67, close pairs: 104, weak pairs: 88, distant pairs: 0)
Number of redundant orbitals: 78
Largest S-eigenvalue of redundant functions: 0.2887D-15 Pair: 11 Symmetry: 1
Smallest S-eigenvalue of domains 0.1847D-04 Pair: 29 Symmetry: 1
CPU-time for pair domains: 0.38 SEC
Distance criteria for operator lists: RMAXJ= 8.00 RMAXK= 8.00 RMAXL= 15.00
Distance criteria for operator domains: RDOMJ= 0.00 RDOMK= 8.00
Distance criterium for triples: RMAXT= 3.00
Using operator domains, iopdom=5 sdom=2 kextyp=0 triptyp=2
Number of orbital pairs: 36
Length of K(kl) list : 36
Number of operators K(kl): 36 ( 5.18 MB) Domain sizes: min: 118 max: 146 average: 137
Number of operators J(kl): 36 ( 2.61 MB) Domain sizes: min: 88 max: 118 average: 97
Number of operators J/K(E): 56 ( 6.14 MB) Domain sizes: min: 88 max: 118 average: 98
Number of orbital triples: 84 Number of 3-external CSFS: 68290048
Triples domains: min= 58 max= 118 average= 90
United T domains: min= 118 max= 146 average= 132 Triples per orbital: min= 20 max= 31 average= 25
Approximating single-pair interactions
3-ext domains extended with distance criterion RMAX3X= 5.00
File size for 4-external integrals using center quadruplets: 268.722 MB
Number of correlated orbitals: 8
Number of weak pair functions: 4 (treated by MP2)
Number of strong pair functions: 24
Total number of pair functions: 36
Number of singly external local CSFs: 416
Number of doubly external local CSFs: 218920 (all pairs) 187944 (strong pairs) 30976 (weak pairs)
Total number of local CSFs: 219337 (all pairs) 188361 (strong pairs)
Length of J-op integral file: 0.37 MB
Length of K-op integral file: 3.77 MB
Using 3-external integrals
File size for 3-external integrals using MO/center triples: 104.130 MB
Minimum memory for triples: 7974581 words
caching ratio 3-ext integrals: 7.0%
Integral thresholds in DTRAF: 1.0D-09 (AO) 1.0D-09 (SO) 1.0D-09 (PROD)
Paging disabled
Number of operators formed in this pass: 36
Memory needed by dtraf: 2.46 MW
D2EXT transformation finished. Total time: 53.47 sec (Integrals: 31.07 sec, Transformation: 22.38 sec)
Integral thresholds in D3EXT: 1.0D-09 (AO) 1.0D-09 (SO) 1.0D-09 (PROD)
Memory needed by D3EXTcen: 0.41 MW
Number of Q3 integrals generated: 23.74 MW
D3EXT transformation finished. Total time: 65.58 sec (Integrals: 31.55 sec, Transformation: 34.03 sec)
Integral thresholds in D4EXT: 1.0D-09 (AO) 1.0D-09 (SO) 1.0D-10 (PROD)
Memory needed by D4EXTcen: 3.91 MW
Number of Q3 integrals generated overall: 144.300 MW
D4EXT transformation finished. Total time: 232.55 sec (Integrals: 17.20 sec, Transformation: 215.35 sec)
Minimum memory for LMP2: 1.16 MW, used: 1.61 MW
Threshold for neglect of couplings: 0.10D-07 LMP2ALGO= 1 DYNAMIC=0 LIIS=1
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR THR CPU DIIS
1 1.16018105 -0.46646320 -116.37057677 -0.46646320 0.16D+00 0.10D-04 0.13 0 0
2 1.15966589 -0.47074693 -116.37486050 -0.00428373 0.95D-03 0.10D-07 0.93 1 1
3 1.16598254 -0.47302094 -116.37713451 -0.00227401 0.11D-04 0.10D-07 1.75 2 2
4 1.16598697 -0.47304829 -116.37716187 -0.00002735 0.14D-06 0.10D-07 2.57 3 3
5 1.16599651 -0.47304863 -116.37716221 -0.00000034 0.21D-08 0.10D-07 3.38 4 4
6 1.16599838 -0.47304864 -116.37716221 0.00000000 0.22D-10 0.10D-07 4.20 5 5
CPU TIME FOR ITERATIVE MP2: 4.20 SEC
MP2 energy of close pairs: -0.01197220
MP2 energy of weak pairs: -0.00192856
MP2 correlation energy: -0.47304864
MP2 total energy: -116.37716221
LMP2 singlet pair energy -0.31100717
LMP2 triplet pair energy -0.16204147
SCS-LMP2 correlation energy: -0.47403441 (PS= 1.200000 PT= 0.333333)
SCS-LMP2 total energy: -116.37814798
Minimum memory for LCCSD: 1.16 MW, used: 2.14 MW, max: 2.14 MW
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.17798817 -0.47256012 -116.37667370 0.00048851 -0.03091799 0.19D-02 0.66D-02 0 0 361.08
2 338.77314172 -0.49959358 -116.40370716 -0.02703346 -1684.90555789 0.76D-04 0.34D+03 0 0 377.12
UNREASONABLE NORM. CALCULATION STOPPED
Norm of t1 vector: 0.00254429 S-energy: 0.00000000
Norm of t2 vector: 337.77059743 P-energy: -0.49959358
?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED USING THE NOCHECK OPTION.
RESULTS
=======
Correlation energy of singles: -0.000000000186
Correlation energy of strong pairs: -0.499593584624
MP2 energy of close pairs: -0.011972195071
MP2 energy of weak pairs: -0.001928556324
Total weak+close pair energy: -0.013900751396
LCCSD singlet pair energy -0.355421583711
LCCSD triplet pair energy -0.158072752308
Reference energy -115.904113575095
Correlation energy -0.513494336206
!LCCSD STATE 1.1 ENERGY -116.417607911301
Program statistics:
Available memory in ccsd: 7982875
Min. memory needed in ccsd: 1159755
Max. memory used in ccsd: 2137931
? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in ccsd_loc
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 122.96 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.77 700 1000 2100
GEOM BASIS RHF
5 11 6.36 4000 9124 9125 9126 9123 4001 4002 7005 9242 3600
FOP IATSAO IDLP IDOMA_X TRIPLST JOP 3EXT J(E) J3INT EPP
8123
KLMP2
6 6 13.66 4000 1105 1106 9000 4001 7006
MOs SPAO FPAO W KOP K(E)
7 4 4.17 4200 4201 5401 4100
NCP NCP1 NKCP1 NCS
8 1 0.93 5400
NKCP
PROGRAMS * TOTAL FEHLER HF INT
CPU TIMES * 424.38 377.12 29.95 17.07
REAL TIME * 667.02 SEC
DISK USED * 2.81 GB
**********************************************************************************************************************************
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