[molpro-user] "ARMCI DASSERT fail" on df-lccsdt-f12 with Molpro 2012.1 after 'computing T2S/ST2S on-the-fly'
Edrisse Chermak
edrisse.chermak at kaust.edu.sa
Wed Sep 25 06:45:47 BST 2013
Dear Molpro developers and users,
I get the following error:
=======================================================================
ARMCI DASSERT fail. src/common/signaltrap.c:SigTermHandler():472 cond:0
=======================================================================
when running the df-lccsdt-f12 code, just after the output section :
===============================
computing T2S/ST2S on-the-fly
===============================
I compiled Molpro 2012.1 with the following options :
=============================================================
./configure -i8 -blas -nolapack -x86_64 -gfortran -mpp -auto-ga-openmpi-sge
=============================================================
Have you got any idea about the issue ?
Best Regards,
Edrisse
Note: I attached an output where I get this error for more infos.
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Primary working directories : /scratch/scratch_EXT/edrisse/3583
Secondary working directories : /scratch/scratch_EXT/edrisse/3583
Wavefunction directory : /home/edrisse/wfu/
Main file repository : /scratch/scratch_EXT/edrisse/3583/
SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.4.6
BLASLIB : -L/usr/lib64 -lblas
id : kaust
Nodes nprocs
c2bay2 8
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf
memory,6000,MW
basis=aug-cc-pvdz
gdirect;
run={
{df-hf;start,atden}
{df-lccsd(t)-f12,F3EXTSIZE=300,interact=1,skipd=0
pipek,delete=1}
}
Including file /scratch/scratch_EXT/edrisse/3583/geom_18-60_1ehz.inc
run
Variables initialized (766), CPU time= 0.03 sec
Commands initialized (545), CPU time= 0.05 sec, 513 directives.
Default parameters read. Elapsed time= 0.16 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 4 Aug 2013 14:34:30
**********************************************************************************************************************************
LABEL *
Linux-2.6.32-279.el6.x86_64/c2bay2(x86_64) 64 bit mpp version DATE: 24-Sep-13 TIME: 21:04:11
**********************************************************************************************************************************
SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
**********************************************************************************************************************************
Variable memory set to 6000000000 words, buffer space 230000 words
SETTING BASIS = AUG-CC-PVDZ
SETTING GEOMTYP = XYZ
Turning off symmetry in density fitting calculation
To re-enable, use 'set,zsymel=auto'
Running procedure=RUN
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S aug-cc-pVDZ selected for orbital group 1
Library entry C P aug-cc-pVDZ selected for orbital group 1
Library entry C D aug-cc-pVDZ selected for orbital group 1
Library entry O S aug-cc-pVDZ selected for orbital group 2
Library entry O P aug-cc-pVDZ selected for orbital group 2
Library entry O D aug-cc-pVDZ selected for orbital group 2
Library entry N S aug-cc-pVDZ selected for orbital group 8
Library entry N P aug-cc-pVDZ selected for orbital group 8
Library entry N D aug-cc-pVDZ selected for orbital group 8
Library entry H S aug-cc-pVDZ selected for orbital group 15
Library entry H P aug-cc-pVDZ selected for orbital group 15
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 C 6.00 151.722331640 109.983950575 69.500347661
2 C 6.00 151.367063127 112.272408920 67.844947570
3 O 8.00 150.076380179 114.196150122 69.362397654
4 C 6.00 153.872839977 113.455377478 67.002129716
5 O 8.00 153.659300924 114.689368642 64.577611089
6 C 6.00 154.273461917 115.585098828 68.855951051
7 O 8.00 155.745558573 117.550414005 67.601172899
8 C 6.00 151.539028205 116.435475588 69.273580526
9 N 7.00 143.333837342 108.413588160 68.200216083
10 C 6.00 145.429543622 107.289201111 67.038034512
11 O 8.00 146.423539567 105.414592789 68.037699636
12 N 7.00 146.349840248 108.296425140 64.946107685
13 C 6.00 145.355844303 110.378903336 63.997465167
14 N 7.00 146.436767650 111.386127364 62.085062322
15 C 6.00 143.178879799 111.569430799 65.084057692
16 C 6.00 142.247244817 110.528191701 67.177874246
17 H 1.00 149.884761949 109.427237257 70.134161806
18 H 1.00 152.871474100 108.682496188 68.463832878
19 H 1.00 150.341508755 111.686782792 66.203720425
20 H 1.00 155.312055399 112.038271852 66.907832382
21 H 1.00 155.280496972 115.336410870 64.083447706
22 H 1.00 155.253473889 115.123438734 70.563318610
23 H 1.00 156.289799699 118.773255785 68.825904405
24 H 1.00 151.101556605 117.683072780 67.743658250
25 H 1.00 148.086309590 110.704503149 61.464476260
26 H 1.00 142.343431877 113.213303561 64.254278948
27 H 1.00 140.631717947 111.353246130 68.071147788
28 H 1.00 152.773964232 110.515341563 71.143653505
29 C 6.00 150.946599063 118.109206022 71.579424351
30 H 1.00 151.630490950 119.982491536 71.245887689
31 H 1.00 148.947268816 118.164386025 71.876300326
32 H 1.00 151.850455071 117.343488994 73.218005880
33 C 6.00 142.346455439 107.289579057 70.540830869
34 H 1.00 141.800135614 105.374530595 70.190475645
35 H 1.00 143.780379627 107.331530977 71.965684372
36 H 1.00 140.740188227 108.344424183 71.169731726
37 H 1.00 146.741580475 113.201965204 61.659684970
Bond lengths in Bohr (Angstrom)
1- 2 2.846683469 1-17 2.021957580 1-18 2.022047183 1-28 2.022068641 2- 3 2.769349642
( 1.506400013) ( 1.069973869) ( 1.070021285) ( 1.070032640) ( 1.465476714)
2- 4 2.896320799 2-19 2.021965943 3- 8 2.676155128 4- 5 2.728850251 4- 6 2.851817755
( 1.532666957) ( 1.069978294) ( 1.416160302) ( 1.444045359) ( 1.509116960)
4-20 2.021984513 5-21 1.814149310 6- 7 2.757535225 6- 8 2.893904411 6-22 2.022042900
( 1.069988121) ( 0.960006469) ( 1.459224794) ( 1.531388259) ( 1.070019019)
7-23 1.814251273 8-24 2.022014422 8-29 2.910199581 9-10 2.647054410 9-16 2.587936298
( 0.960060425) ( 1.070003949) ( 1.540011292) ( 1.400760865) ( 1.369476907)
9-33 2.777912357 10-11 2.345530784 10-12 2.497519564 12-13 2.494928056 13-14 2.416646471
( 1.470007908) ( 1.241201434) ( 1.321630432) ( 1.320259065) ( 1.278834235)
13-15 2.708729113 14-25 1.889636802 14-37 1.889741731 15-16 2.517179048 15-26 2.022083988
( 1.433397712) ( 0.999952729) ( 1.000008255) ( 1.332033783) ( 1.070040761)
16-27 2.022023615 29-30 2.021918256 29-31 2.022004356 29-32 2.021936616 33-34 2.022034803
( 1.070008813) ( 1.069953060) ( 1.069998621) ( 1.069962775) ( 1.070014734)
33-35 2.021906538 33-36 2.021956697
( 1.069946858) ( 1.069973402)
Bond angles
1- 2- 3 107.33509671 1- 2- 4 112.92912238 1- 2-19 107.60672327 2- 1-17 106.87041040
2- 1-18 106.87308375 2- 1-28 109.04045610 2- 3- 8 107.96019470 2- 4- 5 112.05762566
2- 4- 6 103.73283202 2- 4-20 110.06725997 3- 2- 4 106.19706467 3- 2-19 114.17791624
3- 8- 6 105.98193478 3- 8-24 115.03400553 3- 8-29 110.10189369 4- 2-19 108.71795761
4- 5-21 109.47347263 4- 6- 7 108.14628608 4- 6- 8 100.39998269 4- 6-22 116.51735024
5- 4- 6 104.52747199 5- 4-20 109.34095517 6- 4-20 116.98226566 6- 7-23 109.47192661
6- 8-24 106.05427528 6- 8-29 118.40477450 7- 6- 8 111.14105988 7- 6-22 106.75066840
8- 6-22 113.77785582 8-29-30 109.46852321 8-29-31 109.47007269 8-29-32 109.46941880
9-10-11 119.20125791 9-10-12 119.22071384 9-16-15 120.74365992 9-16-27 119.62668455
9-33-34 109.46652993 9-33-35 109.46929101 9-33-36 109.47214533 10- 9-16 120.40123084
10- 9-33 118.65062314 10-12-13 120.55020588 11-10-12 121.54365119 12-13-14 118.07173147
12-13-15 122.31158860 13-14-25 119.99997975 13-14-37 130.59913152 13-15-16 116.70019749
13-15-26 121.65120909 14-13-15 119.58634064 15-16-27 119.62965552 16- 9-33 120.94627805
16-15-26 121.64859341 17- 1-18 119.99681677 17- 1-28 106.87339618 18- 1-28 106.86803011
24- 8-29 101.57230335 25-14-37 97.57825342 30-29-31 109.47420869 30-29-32 109.47216686
31-29-32 109.47293334 34-33-35 109.47326567 34-33-36 109.47211763 35-33-36 109.47397395
NUCLEAR CHARGE: 138
NUMBER OF PRIMITIVE AOS: 875
NUMBER OF SYMMETRY AOS: 839
NUMBER OF CONTRACTIONS: 585 ( 585A )
NUMBER OF CORE ORBITALS: 18 ( 18A )
NUMBER OF VALENCE ORBITALS: 91 ( 91A )
NUCLEAR REPULSION ENERGY 1408.49243303
Eigenvalues of metric
1 0.320E-05 0.388E-05 0.570E-05 0.107E-04 0.129E-04 0.157E-04 0.186E-04 0.202E-04
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 20.71 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 3.21 2.65
REAL TIME * 3.51 SEC
DISK USED * 0.00 MB
GA USED * 0.03 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 69+ 69- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 2.76E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 1697
Orbital guess generated from atomic densities. Full valence occupancy: 109
Coulomb and exchange fitting
Thresholds for fitting: THRAO_COUL= 1.0D-15 THRAO_EXCH= 1.0D-13 THRMO= 1.0D-12 THRPROD= 1.0D-12 THRASM= 1.0D-12
THR2HLF= 1.0D-12
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) ORB.
1 0.000D+00 0.000D+00 -890.18301169 3440.031951 -0.46611 3.70908 0.16564 0 48.5 64.2 start
2 0.000D+00 0.284D-02 -890.40694582 3434.155955 -0.16443 2.07688 0.02270 1 47.1 111.3 diag
3 0.927D-02 0.178D-02 -890.49240378 3435.185508 -0.53619 2.43918 0.24325 2 47.6 158.9 diag
4 0.409D-02 0.397D-03 -890.49952262 3435.996262 -0.47244 2.36450 0.26817 3 47.0 205.9 diag
5 0.152D-02 0.126D-03 -890.50025027 3435.468461 -0.49689 2.34841 0.27800 4 47.1 253.0 diag
6 0.451D-03 0.385D-04 -890.50036392 3435.530515 -0.49780 2.34329 0.28444 5 47.2 300.3 diag
7 0.215D-03 0.159D-04 -890.50039076 3435.541568 -0.49673 2.33960 0.28547 6 47.2 347.4 diag
8 0.780D-04 0.620D-05 -890.50039541 3435.530870 -0.49613 2.33951 0.28545 7 47.2 394.7 diag
9 0.305D-04 0.211D-05 -890.50039602 3435.531219 -0.49547 2.33902 0.28500 8 49.8 444.5 diag
10 0.135D-04 0.723D-06 -890.50039608 3435.531541 -0.49523 2.33917 0.28464 9 59.9 504.4 orth
11 0.332D-05 0.306D-06 -890.50039609 3435.531291 -0.49510 2.33915 0.28461 0 54.3 558.7 orth
Final occupancy: 69
!RHF STATE 1.1 Energy -890.500396085602
Nuclear energy 1408.49243303
One-electron energy -4016.75847443
Two-electron energy 1717.76564531
Virial quotient -1.00032329
!RHF STATE 1.1 Dipole moment -0.49510290 2.33914559 0.28461171
Dipole moment /Debye -1.25834363 5.94512565 0.72336343
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.576799 -20.562134 -20.560308 -20.490612 -15.620919 -15.597570 -15.534711 -11.357651 -11.349750 -11.319028
11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
-11.289063 -11.286493 -11.276378 -11.274984 -11.268400 -11.237313 -11.217381 -11.203165 -1.391044 -1.377873
21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
-1.361998 -1.340752 -1.312185 -1.269895 -1.185574 -1.076816 -1.060142 -1.047515 -0.971881 -0.969308
31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
-0.903517 -0.880852 -0.872018 -0.807649 -0.789982 -0.767574 -0.748289 -0.725485 -0.694510 -0.689695
41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
-0.683715 -0.663009 -0.652028 -0.643940 -0.614759 -0.608332 -0.601147 -0.596965 -0.588134 -0.581697
51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
-0.574058 -0.559155 -0.556380 -0.553687 -0.536607 -0.531990 -0.521989 -0.517040 -0.510554 -0.483644
61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
-0.470819 -0.464981 -0.455578 -0.430132 -0.423001 -0.411702 -0.405017 -0.373849 -0.332472 0.025727
71.1
0.032172
HOMO 69.1 -0.332472 = -9.0470eV
LUMO 70.1 0.025727 = 0.7001eV
LUMO-HOMO 0.358200 = 9.7471eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 20.77 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 960(1)
T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS
2 5 9.49 200 700 1000 520 2100
OPTIONS GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 563.53 560.32 2.65
REAL TIME * 568.62 SEC
DISK USED * 440.63 MB
SF USED * 583.58 MB
GA USED * 3.20 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Input parameters for LOCAL:
LOCAL = -1.000000
SKIPDIST = 0.000000
INTERACT = 1.000000
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
CCSD-F12 implementation by H.-J. Werner, 2007
Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010
Setting use_dist= 1
Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1733
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 2.76D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 18 ( 18 )
Number of closed-shell orbitals: 51 ( 51 )
Number of external orbitals: 516 ( 516 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Options for lccsd:
local= 4
itripl= 1
iopdom= 5
isdom= 2
i3ext= 3
i4ext= 1
Using operators K(Cij)
Local correlation treatment
===========================
LOCAL=4 IBASO=0 NONORM=0 IDLCOR=2 KEEPCORE=0 SKIPD=0 LOCSNG=0 LOCMUL=0 CANBLK=1 SHELLPERM=F
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= 0.980 CHGMIN= 0.010 CHGMINH= 0.030 CHGMAX= 0.400 CHGMIN_PAIRS= 0.200 MERGEDOM=0 CANBLK=1
Weak and distant pair selection criteria:
RCLOSE= 3.000 RWEAK= 5.000 RDIST= 8.000 RVDIST=15.000 KEEPCLS=1 KEEPCLS_3EXT=1 MP4CLS=0
Options for approximating pair-single interactions: JEDOM= 0 RMAX3X= 0.000 SKIPGE=0
Deleting in PM localization the last 1 functions of each type
Pipek-Mezey localisation finished (npass= 13 nrot= 12762 Thresh= 0.10D-08 CPU= 0.13 sec)
Ordering localized MOs according to charge centroids
Generating projected atomic orbitals
Deleting projected core orbital 1.1 (C 1s) Norm= 0.20D-02
Deleting projected core orbital 24.1 (C 1s) Norm= 0.20D-02
Deleting projected core orbital 47.1 (O 1s) Norm= 0.16D-02
Deleting projected core orbital 70.1 (C 1s) Norm= 0.20D-02
Deleting projected core orbital 93.1 (O 1s) Norm= 0.15D-02
Deleting projected core orbital 116.1 (C 1s) Norm= 0.20D-02
Deleting projected core orbital 139.1 (O 1s) Norm= 0.15D-02
Deleting projected core orbital 162.1 (C 1s) Norm= 0.20D-02
Deleting projected core orbital 185.1 (N 1s) Norm= 0.15D-02
Deleting projected core orbital 208.1 (C 1s) Norm= 0.20D-02
Deleting projected core orbital 231.1 (O 1s) Norm= 0.16D-02
Deleting projected core orbital 254.1 (N 1s) Norm= 0.20D-02
Deleting projected core orbital 277.1 (C 1s) Norm= 0.21D-02
Deleting projected core orbital 300.1 (N 1s) Norm= 0.17D-02
Deleting projected core orbital 323.1 (C 1s) Norm= 0.22D-02
Deleting projected core orbital 346.1 (C 1s) Norm= 0.21D-02
Deleting projected core orbital 477.1 (C 1s) Norm= 0.20D-02
Deleting projected core orbital 527.1 (C 1s) Norm= 0.21D-02
Molecule 1
1 C
2 C
3 O
4 C
5 O
6 C
7 O
8 C
17 H
18 H
19 H
20 H
21 H
22 H
23 H
24 H
28 H
29 C
30 H
31 H
32 H
Molecule 2
9 N
10 C
11 O
12 N
13 C
14 N
15 C
16 C
25 H
26 H
27 H
33 C
34 H
35 H
36 H
37 H
Ranking of atoms according to Loewdin charges
Orbital domains
Orb. Atom Charge Crit.
19.1 16 C 1.00 0.000
27 H 0.69 0.990
20.1 33 C 1.04 0.000
36 H 0.68 0.992
21.1 33 C 1.07 0.000
34 H 0.68 0.992
22.1 15 C 1.00 0.000
26 H 0.69 0.991
23.1 16 C 0.88 0.000
15 C 0.83 0.991
24.1 9 N 1.03 0.000
16 C 0.70 0.994
25.1 9 N 1.04 0.000
33 C 0.67 0.994
26.1 15 C 0.93 0.000
16 C 0.63 0.963
13 C 0.22 0.981
27.1 33 C 1.06 0.000
35 H 0.68 0.991
28.1 9 N 1.36 0.930
16 C 0.24 0.960
10 C 0.20 0.973
33 C 0.10 0.978
15 C 0.03 0.990
29.1 9 N 1.04 0.000
10 C 0.68 0.990
30.1 13 C 0.84 0.000
15 C 0.82 0.987
31.1 12 N 1.05 0.000
10 C 0.71 0.990
32.1 12 N 1.03 0.000
13 C 0.72 0.992
33.1 12 N 1.18 0.898
13 C 0.39 0.948
10 C 0.29 0.972
14 N 0.04 0.980
34.1 14 N 1.08 0.000
13 C 0.69 0.995
35.1 11 O 1.27 0.000
10 C 0.62 0.996
36.1 14 N 1.42 0.959
13 C 0.32 0.987
37.1 11 O 1.47 0.000
10 C 0.44 0.983
38.1 11 O 1.70 0.978
10 C 0.23 0.991
39.1 14 N 1.17 0.000
37 H 0.57 0.994
40.1 11 O 1.65 0.998
41.1 12 N 1.43 0.984
42.1 14 N 1.18 0.000
25 H 0.55 0.994
43.1 29 C 1.05 0.000
31 H 0.68 0.993
44.1 3 O 1.57 0.994
45.1 3 O 1.73 0.979
8 C 0.12 0.989
46.1 1 C 1.03 0.000
17 H 0.66 0.991
47.1 3 O 1.28 0.000
2 C 0.52 0.993
48.1 3 O 1.28 0.000
8 C 0.54 0.993
49.1 2 C 1.02 0.000
19 H 0.67 0.985
50.1 8 C 1.00 0.000
24 H 0.66 0.988
51.1 8 C 0.85 0.000
29 C 0.83 0.991
52.1 29 C 1.05 0.000
30 H 0.68 0.994
53.1 29 C 1.05 0.000
32 H 0.68 0.993
54.1 2 C 0.85 0.000
1 C 0.83 0.993
55.1 1 C 1.03 0.000
28 H 0.67 0.991
56.1 1 C 1.05 0.000
18 H 0.67 0.992
57.1 4 C 0.85 0.000
2 C 0.79 0.990
58.1 6 C 0.84 0.000
8 C 0.80 0.989
59.1 5 O 1.61 0.994
60.1 5 O 1.75 0.988
61.1 5 O 1.31 0.000
4 C 0.51 0.997
62.1 6 C 0.84 0.000
4 C 0.82 0.989
63.1 5 O 1.37 0.000
21 H 0.49 0.991
64.1 4 C 1.02 0.000
20 H 0.68 0.979
2 C 0.08 0.983
65.1 6 C 1.01 0.000
22 H 0.68 0.987
66.1 7 O 1.32 0.000
6 C 0.51 0.996
67.1 7 O 1.75 0.988
68.1 7 O 1.60 0.994
69.1 7 O 1.36 0.000
23 H 0.51 0.993
Orbitals associated to Molecule 1: 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1 51.1 52.1
53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1 61.1 62.1
63.1 64.1 65.1 66.1 67.1 68.1 69.1
Orbitals associated to Molecule 2: 19.1 20.1 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1
29.1 30.1 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1
39.1 40.1 41.1 42.1
LMOs with large domains: 28.1 33.1
Number of intermolecular pairs: 648 (treated as strong)
Number of strong pairs: 989
Number of close pairs: 179 Rmin= 4.182
Number of weak pairs: 126 Rmin= 5.053
Number of distant pairs: 32 Rmin= 8.246
FOCK MATRIX DIAGONALIZED IN THE SUBSPACE OF ORBITALS 34.1 36.1
FOCK MATRIX DIAGONALIZED IN THE SUBSPACE OF ORBITALS 35.1 37.1 38.1
FOCK MATRIX DIAGONALIZED IN THE SUBSPACE OF ORBITALS 59.1 60.1
FOCK MATRIX DIAGONALIZED IN THE SUBSPACE OF ORBITALS 67.1 68.1
Using 8 processors for pair domains. ntask= 1326 ngroup= 24 minbatch= 1 maxbatch= 32
Average pair domain sizes: 74 (strong pairs: 76, close pairs: 74, weak pairs: 66, distant pairs: 58)
Smallest S-eigenvalue of domains: 0.1299D-04 Pair: 117 Symmetry: 1
CPU-time for pair domains: 2.54 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= 5.00
Using operator domains: iopdom=5 sdom=2 kextyp=0 triptyp=2
Number of orbital pairs: 1326
Length of K(kl) list: 1326
Number of operators K(kl): 1326 ( 3.15 GB) Domain sizes: min= 509 max= 567 average= 565
Number of operators J(kl): 1326 ( 2.44 GB) Domain sizes: min= 397 max= 567 average= 495
Number of y,z intermediates: 2601
Number of operators J/K(E): 2601 ( 4.79 GB) Domain sizes: min= 243 max= 549 average= 401
Intermolecular pairs treated as close in generation of triples list
Number of orbital triples: 11861 Number of 3-external CSFS:17526578949
Triples domains: min= 22 max= 229 average= 106
United T domains: min= 460 max= 567 average= 526
Triples per orbital: min= 444 max=1011 average= 653
Centers for United Domains:
1.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
2.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
3.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
4.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
5.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
6.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
7.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
8.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
9.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
10.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
11.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
12.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
13.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
14.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
15.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
16.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
17.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
18.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
19.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
20.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
21.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
22.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
23.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
24.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
25.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
26.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
27.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
28.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
29.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
30.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
31.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
32.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
33.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
34.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
35.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
36.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
37.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
38.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
39.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
40.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
41.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
42.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
43.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
44.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
45.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
46.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
47.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
48.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
49.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
50.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
51.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
Centers for United Domains:
1.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
2.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
3.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
4.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
5.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
6.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
7.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
8.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
9.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
10.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
11.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
12.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
13.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
14.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
15.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
16.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
17.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
18.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
19.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
20.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
21.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
22.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
23.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
24.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
25.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
26.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
27.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
28.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
29.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
30.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
31.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
32.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
33.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
34.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
35.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
36.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
37.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
38.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
39.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
40.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
41.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
42.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
43.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
44.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
45.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
46.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
47.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
48.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
49.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
50.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
51.1:C C O C O C O C N C O N C N C C H H H H H H H H H H H H C H H H C H H H H
File size for 4-external integrals using center quadruplets: 11.287 GB
icfit_3ext= 2 icfit_4ext= 2
locfit_ccsd=0 locfit_2ext=0 locfit_3ext=0 locfit_4ext=0 locfit=0
Number of correlated orbitals: 51
Number of distant pair functions: 32 (treated by MP2)
Number of weak pair functions: 126 (treated by MP2)
Number of strong pair functions: 989
Total number of pair functions: 1326
Number of singly external local CSFs: 1997
Number of doubly external local CSFs: 7891318 (all pairs) 7216479 (strong pairs) 566321 (weak pairs)
Total number of local CSFs: 7893316 (all pairs) 7218477 (strong pairs)
Pair and operator lists are different
Length of J-op integral file: 5.54 MB
Length of K-op integral file: 483.42 MB
Using 3-external integrals
File size for 3-external integrals using MO/center triples: 31.002 GB
Minimum memory for triples: 121712192 words
Used memory for triples: 5993608111 words
caching ratio 3-ext integrals: 52.9%
Calculation of CABS singles correction
======================================
Largest Fock matrix off-diagonal element: 0.35E+00 (threshold is 0.30E-04)
Some Fock operators are calculated for F12-singles only.
AO(A)-basis ORBITAL loaded. Number of functions: 585
RI(R)-basis CC-PVDZ/JKFIT loaded. Number of functions: 1697
DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 1697
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09
THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08
CPU time for Fock operators 589.38 sec
Construction of ABS:
Smallest eigenvalue of S 1.74E-05 (threshold= 1.00E-08)
Ratio eigmin/eigmax 4.11E-07 (threshold= 1.00E-09)
Smallest eigenvalue of S kept 1.74E-05 (threshold= 1.74E-05, 0 functions deleted, 1697 kept)
Construction of CABS:
Smallest eigenvalue of S 3.19E-07 (threshold= 1.00E-08)
Ratio eigmin/eigmax 3.19E-07 (threshold= 1.00E-09)
Smallest eigenvalue of S kept 3.19E-07 (threshold= 3.19E-07, 0 functions deleted, 1697 kept)
CPU time for CABS singles 179.99 sec
CABS-singles contribution of -0.22294278 patched into reference energy.
New reference energy -890.72333887
Leaving lmp2-f12 by request (SINGLES < 0) after calculation of singles.
LMP2-F12 correlation treatment (H.-J. Werner, 2006)
===================================================
Using Ansatz LMP2-F12/3*A(LOC,FIX)
Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6
Optimizing Gaussian exponents for each gem_beta
Geminal optimization for beta= 1.0000
Weight function: m=0, omega= 1.4646
Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
Convergence reached after 2 iterations. Final gradient= 7.97D-16, Step= 4.39D-06, Delta= 1.28D-09
Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328
Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224
AO-basis ORBITAL loaded. Number of functions: 585
RI-basis CC-PVDZ/JKFIT loaded. Number of functions: 1697
DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1733
All pairs explicitly correlated. Number of r12-pairs: 1326
Using full AO-domains
Using full RI-domains
Excluding core orbitals from MO domains
Cscreen=F Dscreen=F Lscreen=0 Locfit=0 Invert=0 Robust=F Use_VRT=T UsePAO=T Use_AO=F FULLAO=0
Screening thresholds: THRAO= 0.10D-09 THRMO= 0.10D-08 THRPROD= 0.10D-08 THRSW= 0.10D-04 THROV= 0.10D-11
CPU time for 3-index integrals J 2.50 sec
CPU time for 3-index integrals F 3.23 sec
CPU time for 3-index integrals FX 54.91 sec
CPU time for 3-index integrals Y 26.79 sec
CPU time for 3-index integrals FJ 6.16 sec
CPU time for 3-index integrals FT 7.09 sec
Disk space for H1-integrals: 2550.71 MB ( 672 records, 28 batches)
CPU time for 3-index integral evaluation 105.17 sec
CPU time for first half transformation 56.91 sec ( 792.5 MFLOP/sec), Sparsity used: 0.6%)
CPU time for second half transformation 63.12 sec ( 640.0 MFLOP/sec)
CPU time for sorting 0.00 sec
CPU time for fitting 2091.40 sec ( 386.1 MFLOP/sec)
CPU time for assembly 93.29 sec ( 833.2 MFLOP/sec)
Projecting only onto pair specific domains. lccsd_f12_on=T
CPU time for transformation (AO) 12.23 sec
CPU time for 3-index integrals J 8.04 sec
CPU time for 3-index integrals F 9.47 sec
CPU time for 3-index integrals FX 158.84 sec
CPU time for 3-index integrals Y 82.06 sec
Disk space for H1-integrals: 4660.72 MB ( 1170 records, 28 batches)
CPU time for 3-index integral evaluation 287.01 sec
CPU time for first half transformation 124.74 sec ( 677.8 MFLOP/sec), Sparsity used: 3.6%)
CPU time for sorting 16.36 sec
CPU time for fitting 3418.61 sec ( 457.2 MFLOP/sec)
CPU time for assembly 1936.45 sec ( 468.2 MFLOP/sec)
CPU time for transformation (RI) 2828.21 sec
LMP2-F12/3*A(LOC,FIX) energy corrections:
Singlet: -0.8390354034
Triplet: -0.2404735997
Total: -1.0795090032
Total CPU time for F12/2*A correction 11073.97 sec (elapsed 11125.96 sec)
Adding 3-ext contributions to FJ. Use_pao=T use_Fmn=T modom=-1 modomc= 1 iproj= 2
AO(A)-basis ORBITAL loaded. Number of functions: 585
DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1733
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09
THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08
Memory required in f12_kf_ix1: 819.22 MW
CPU time for fitting coeffients 89.53 sec
CPU time for integrals and contraction (tot) 20232.07 sec
CPU time for transformation and storage 206.09 sec
CPU time for 3-ext contributions (total) 20527.69 sec
Make Fbar(rs), record= 6206.6 local= 4 nij= 989 nkl=1326
Make Wbar(rs), record= 6402.6 local= 4 nij= 989 nkl=1326
Make Wbar(rm), record= 5410.6 local= 4
AO-basis loaded. Number of functions: 585
Fitting-basis AUG-CC-PVDZ-MP2F loaded for 0-2-external integrals.
Number of fitting functions: 1733
CPU time for 2-ext exchange integrals 346.35 sec, Elapsed time= 349.52 sec
Using incore algorithm in dfasmbl_coul, locfit=0
CPU time for 2-ext Coulomb integrals 610.92 sec, Elapsed time= 612.42 sec
CPU time for DF-2ext transformation (total) 957.27 sec, Elapsed time= 961.94 sec
Local fitting disabled for 3-ext integrals
Fitting-basis AUG-CC-PVDZ-MP2F loaded for 3-external integrals.
Number of fitting functions: 1733
CPU time for DF-3ext transformations 2629.22 sec, Elapsed time= 2930.23 sec
2-ext integrals generated in 3-ext are re-used
Fitting-basis AUG-CC-PVDZ-MP2F loaded for 4-external integrals.
Number of fitting functions: 1733
Distributing 4-ext file on two disks: 846447873 668533230 1514981103
CPU time for DF-4ext transformations 3201.48 sec, Elapsed time= 3216.54 sec
Treating distant pairs without multipole approximation.
Minimum memory for LMP2: 41.47 MW, used: 456.28 MW
Parallel run using 8 processors. iga_acc=1 mppdiis=1
Threshold for neglect of couplings: 0.10D-07 LMP2ALGO= 1 DYNAMIC=0 LIIS=1
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR THR CPU DIIS
1 1.81631055 -2.69481647 -893.41815534 -2.69481647 0.82D+00 0.10D-04 7.98 0 0
2 1.80957195 -2.75262339 -893.47596226 -0.05780692 0.10D-01 0.10D-07 51.22 1 1
3 1.88587580 -2.78247770 -893.50581657 -0.02985431 0.27D-03 0.10D-07 94.51 2 2
4 1.88665800 -2.78326167 -893.50660054 -0.00078397 0.86D-05 0.10D-07 137.87 3 3
5 1.88629785 -2.78328633 -893.50662519 -0.00002466 0.33D-06 0.10D-07 181.20 4 4
6 1.88625140 -2.78328724 -893.50662611 -0.00000091 0.14D-07 0.10D-07 224.52 5 5
CPU TIME FOR ITERATIVE MP2: 224.61 SEC, ELAPSED TIME: 225.42SEC
DF-LMP2-F12 energy corrections:
===============================
Approx. Singlet Triplet Total
DF-LMP2-F12/3*A(LOC,FIX) -0.839035403428 -0.240473599739 -1.079509003167
DF-LMP2-F12 correlation energies:
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Approx. Singlet Triplet Ecorr Total Energy
DF-LMP2 -1.683547866969 -1.099739373080 -2.783287240049 -893.506626105284
DF-LMP2-F12/3*A(LOC,FIX) -2.522583270397 -1.340212972819 -3.862796243217 -894.586135108451
SCS-DF-LMP2 energies (F_SING= 1.20000 F_TRIP= 0.62222 F_PARALLEL= 0.33333):
=============================================================================
SCS-DF-LMP2 -2.704539716946 -893.427878582181
SCS-DF-LMP2-F12/3*A(LOC,FIX) -3.861010218675 -894.584349083910
MP2 energy of close pairs: -0.04229675
MP2 energy of weak pairs: -0.00664933
MP2 energy of distant pairs: -0.00039460
MP2 correlation energy: -2.78328724
MP2 total energy: -893.50662611
LMP2 singlet pair energy -1.68354787
LMP2 triplet pair energy -1.09973937
SCS-LMP2 correlation energy: -2.70453972 (PS= 1.200000 PT= 0.333333)
SCS-LMP2 total energy: -893.42787858
Minimum Memory for K-operators: 16.40 MW Maximum memory for K-operators 422.75 MW used: 422.75 MW
Memory for amplitude vector: 7.83 MW
Minimum memory for LCCSD: 47.02 MW, used: 899.22 MW, max: 891.39 MW
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.86923395 -2.73682111 -893.46015997 0.04646613 -2.67786608 0.18D-01 0.13D-01 1 1 40120.83
2 1.90802311 -2.73563126 -893.45897013 0.00118985 -0.03867535 0.46D-03 0.14D-02 2 2 40683.26
3 1.92717646 -2.73787576 -893.46121462 -0.00224449 -0.01280347 0.29D-03 0.27D-03 3 3 41251.85
4 1.93783431 -2.73824415 -893.46158301 -0.00036839 -0.00594869 0.74D-04 0.65D-04 4 4 41820.52
5 1.94356972 -2.73831907 -893.46165794 -0.00007493 -0.00259083 0.20D-04 0.13D-04 5 5 42383.29
6 1.94560247 -2.73831993 -893.46165879 -0.00000085 -0.00055583 0.42D-05 0.14D-05 6 6 42946.55
7 1.94587054 -2.73831013 -893.46164900 0.00000979 0.00003752 0.62D-06 0.17D-06 6 1 43517.10
8 1.94586043 -2.73830707 -893.46164593 0.00000307 0.00007139 0.15D-06 0.48D-07 6 2 44084.71
9 1.94582159 -2.73830670 -893.46164557 0.00000037 0.00003322 0.41D-07 0.11D-07 6 3 44652.65
10 1.94583585 -2.73830630 -893.46164516 0.00000040 -0.00000582 0.92D-08 0.20D-08 6 4 45228.56
11 1.94584104 -2.73830604 -893.46164491 0.00000025 -0.00000249 0.23D-08 0.46D-09 6 5 45796.98
Norm of t1 vector: 0.18232603 S-energy: -0.00000106
Norm of t2 vector: 0.95530009 P-energy: -2.73830504
F12b singlet correction 0.089445865870
F12b triplet correction 0.008155861549
F12b total correction 0.097601727418
ENTERING LOCAL TRIPLES SECTION
including close pair MP2 amplitudes in Wijk
computing T2S/ST2S on-the-fly
0:Terminate signal was sent, status=: 15
(rank:0 hostname:c2bay2 pid:46345):ARMCI DASSERT fail. src/common/signaltrap.c:SigTermHandler():472 cond:0
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