[molpro-user] error while executing ccsd with molpro201.1-13
Hans Vansweevelt
Hans.Vansweevelt at chem.kuleuven.be
Wed May 11 08:09:39 BST 2011
Dear,
while trying to run a ccsd calculation with molpro2010.1-13 (binary), the jobs
ends with the following error:
Records on file 2
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV
PARENT MPP_STATE
1 500 VAR 4096. 102002. df 0 0 0
1
2 610 BASINP 106098. 8192. df 0 0 0
1
3 700 GEOM 114290. 31374. df 0 0 0
1
4 1000 BASIS 145664. 7660. df 0 0 0
1
5 2101 RHF 153324. 109184. df 0 0 0
1
READM: RECORD= 2101.2 EXTENSION= 0 OFFSET= 1087. ADDRESS=
154411. LEN= 108097 IMPLEMENTATION=df
CURRENT WRITTEN FILE LENGTH: 209793.TRYING TO READ UP TO ADDRESS: 262508.
? Error
? Trying to read beyond end of file
? The problem occurs in readm
GLOBAL ERROR fehler on processor 0
(input and output attached).
I don't see any disk full or write problems. Can someone help me to look in the
right direction ?
Hans
--
------------------------------------------------------------------------
Hans Vansweevelt
Quantumchemistry and Physicochemistry Hans.Vansweevelt at chem.kuleuven.be
Celestijnenlaan 200F Tel. : (32) 16 327595
B-3001 Heverlee Fax. : (32) 16 327992
Belgium
------------------------------------------------------------------------
-------------- next part --------------
***,feo4
memory,3000,m
file,1,feo4-.int,new
file,2,2A2.wfu,new
geomtyp=xyz
geometry={
5
feo4- 2A2 geometry Td 1.63A
fe 0.00000 0.00000 0.00000
o 0.00000 1.306627 0.923432
o 0.00000 -1.306627 0.923432
o 1.306627 0.000000 -0.923432
o -1.306627 0.000000 -0.923432
}
basis
default=avtz-dk
o=vtz-dk
s,o,0.0737600
p,o,0.0597400
d,o,0.2140000
f,o,0.5000000
end
dkroll=1
{rhf,shiftc=-0.4,shifto=0.0,nitord=50
wf,58,1,0
occ,13,7,7,2
!open,3.4
maxit,150
orbprint
save,2101.2
!rotate,8.1,11.1,0
}
put,molden,1A1.molden
{rccsd(t),nocheck
diis,1,1,5,2
core,7,3,3,0
start,2101.2
maxit,150
}
-------------- next part --------------
Primary working directories : /temp0/hans/molpro/marc
Secondary working directories : /temp0/hans/molpro/marc
Wavefunction directory : /home/hans/wfu/
Main file repository : /temp0/hans/molpro/marc/
ARCHNAME : Linux/x86_64
FC : /opt/intel/compilerpro-12.0.1.107/bin/intel64/ifort
FCVERSION : 12.0.0
BLASLIB :
id : hanschem
Nodes nprocs
node151 4
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Using custom tuning parameter for ncache : 12288
Using custom tuning parameter for mflopdgm : 4050
Using custom tuning parameter for mflopdgv : 2730
Using custom tuning parameter for mflopmxm : 4050
Using custom tuning parameter for mflopmxv : 2730
Using custom tuning parameter for mindgm : 4
Using custom tuning parameter for mindgc : 1
Using DEFAULT tuning parameter for mindgf : 5000
Using custom tuning parameter for mindgl : 1
Using custom tuning parameter for mindgr : 1
Using custom tuning parameter for mindgv : 4
Using DEFAULT tuning parameter for mincuda : 1000
Using custom tuning parameter for mxmblk : 64
Using custom tuning parameter for mxmbln : 64
Using custom tuning parameter for nroll : 2
Using customized tuning parameters: mindgm=4; mindgv=4; mindgc=1; mindgr=1; noblas=0; mincuda=1000; minvec=7
default implementation of scratch files=sf
***,feo4
memory,3000,m
file,1,feo4-.int,new
file,2,2A2.wfu,new
geomtyp=xyz
geometry={
5
feo4- 2A2 geometry Td 1.63A
fe 0.00000 0.00000 0.00000
o 0.00000 1.306627 0.923432
o 0.00000 -1.306627 0.923432
o 1.306627 0.000000 -0.923432
o -1.306627 0.000000 -0.923432
}
basis
default=avtz-dk
o=vtz-dk
s,o,0.0737600
p,o,0.0597400
d,o,0.2140000
f,o,0.5000000
end
dkroll=1
{rhf,shiftc=-0.4,shifto=0.0,nitord=50
wf,58,1,0
occ,13,7,7,2
!open,3.4
maxit,150
orbprint
save,2101.2
!rotate,8.1,11.1,0
}
put,molden,1A1.molden
{rccsd(t),nocheck
diis,1,1,5,2
core,7,3,3,0
start,2101.2
maxit,150
}
Fortran compiler diagnostic
***************************
integer size 8
double precision size 8
real size 8
logical size 8
diagnostic completed successfully
Variables initialized (664), CPU time= 0.09 sec
Commands initialized (462), CPU time= 0.01 sec, 486 directives.
Default parameters read. Elapsed time= 0.13 sec
Using custom tuning parameter for mpplat : 6
Using custom tuning parameter for mppspeed : 657
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.1 linked 26 Jan 2011 12:51:57
**********************************************************************************************************************************
LABEL * feo4
Linux-2.6.26-2-amd64/node151(x86_64) 64 bit mpp version DATE: 10-May-11 TIME: 17:01:07
**********************************************************************************************************************************
Patch level: 13
**********************************************************************************************************************************
Variable memory set to 3000000000 words, buffer space 230000 words
Permanent file 1 feo4-.int assigned. Implementation=df
Permanent file 2 2a2.wfu assigned. Implementation=df
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 1 0.03 500
VAR
2 1 0.03 500
VAR
PROGRAMS * TOTAL FILE
CPU TIMES * 0.25 0.00
REAL TIME * 0.58 SEC
DISK USED * 0.13 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
SETTING BASIS = USERDEF
SETTING DKROLL = 1.00000000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry FE S aug-cc-pVTZ-DK selected for orbital group 1
Library entry FE P aug-cc-pVTZ-DK selected for orbital group 1
Library entry FE D aug-cc-pVTZ-DK selected for orbital group 1
Library entry FE F aug-cc-pVTZ-DK selected for orbital group 1
Library entry FE G aug-cc-pVTZ-DK selected for orbital group 1
Library entry O S cc-pVTZ-DK selected for orbital group 2
Library entry O P cc-pVTZ-DK selected for orbital group 2
Library entry O D cc-pVTZ-DK selected for orbital group 2
Library entry O F cc-pVTZ-DK 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 C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 FE 26.00 0.000000000 0.000000000 0.000000000
2 O 8.00 0.000000000 2.469167186 1.745033581
3 O 8.00 0.000000000 -2.469167186 1.745033581
4 O 8.00 2.469167186 0.000000000 -1.745033581
5 O 8.00 -2.469167186 0.000000000 -1.745033581
Bond lengths in Bohr (Angstrom)
1-2 3.023562268 1-3 3.023562268 1-4 3.023562268 1-5 3.023562268
(1.600000242) (1.600000242) (1.600000242) (1.600000242)
Bond angles
2-1-3 109.50003894 2-1-4 109.45681341 2-1-5 109.45681341 3-1-4 109.45681341
3-1-5 109.45681341 4-1-5 109.50003894
NUCLEAR CHARGE: 58
NUMBER OF PRIMITIVE AOS: 454
NUMBER OF SYMMETRY AOS: 388
NUMBER OF CONTRACTIONS: 277 ( 97A1 + 68B1 + 68B2 + 44A2 )
NUMBER OF CORE ORBITALS: 13 ( 7A1 + 3B1 + 3B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 5B1 + 5B2 + 3A2 )
NUCLEAR REPULSION ENERGY 352.94494578
One-electron integrals computed with SEWARD
2nd-order Douglas-Kroll-Hess method activated. Optimal DKH parametrization is used.
Computing Douglas-Kroll integrals
AO integral compression algorithm 1 Integral accuracy 1.0D-11
967.049 MB (compressed) written to integral file ( 49.9%)
Node minimum: 201.064 MB, node maximum: 296.485 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 46959489. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15994749 RECORD LENGTH: 524288
Memory used in sort: 16.55 MW
SORT1 READ 242369267. AND WROTE 45484759. INTEGRALS IN 132 RECORDS. CPU TIME: 21.51 SEC, REAL TIME: 27.04 SEC
SORT2 READ 182236641. AND WROTE 187966210. INTEGRALS IN 3308 RECORDS. CPU TIME: 3.14 SEC, REAL TIME: 5.18 SEC
Node minimum: 46956882. Node maximum: 47025991. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
Eigenvalues of metric
1 0.235E-04 0.809E-04 0.303E-03 0.414E-03 0.365E-02 0.383E-02 0.392E-02 0.395E-02
2 0.235E-04 0.414E-03 0.383E-02 0.392E-02 0.617E-02 0.800E-02 0.813E-02 0.154E-01
3 0.235E-04 0.414E-03 0.383E-02 0.392E-02 0.617E-02 0.800E-02 0.813E-02 0.154E-01
4 0.395E-02 0.813E-02 0.832E-02 0.379E-01 0.391E-01 0.554E-01 0.580E-01 0.129E+00
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 4.44 500 610 700 900 950 970 1000 129 960 1700
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
1101 1401 1411 1412 1650 1100 1400 1410 1200 1210
SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01
1080 1600
AOSYM SMH
2 4 1.23 500 610 700 1000
VAR BASINP GEOM BASIS
PROGRAMS * TOTAL INT FILE
CPU TIMES * 49.85 49.59 0.00
REAL TIME * 63.24 SEC
DISK USED * 3.14 GB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 29+ 29- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.16E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 150
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.40 (CLOSED) 0.00 (OPEN)
Number of closed-shell orbitals: 29 ( 13 7 7 2 )
Orbital guess generated from atomic densities. Full valence occupancy: 16 8 8 3
Molecular orbital dump at record 2101.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -1569.52247981 1832.119225 0.00000 0.00000 0.00000 0
2 0.000D+00 0.255D-01 -1566.59635025 2010.529221 0.00000 0.00000 0.00000 1
3 0.732D-01 0.637D-01 -1570.24936755 1892.452033 0.00000 0.00000 0.00000 2
4 0.520D-01 0.509D-02 -1570.27997315 1883.131790 0.00000 0.00000 0.00000 3
5 0.325D-02 0.604D-03 -1570.28290788 1882.822531 0.00000 0.00000 0.00000 4
6 0.966D-03 0.484D-03 -1570.28564018 1883.038527 0.00000 0.00000 0.00000 5
7 0.898D-03 0.442D-03 -1570.29001309 1883.250597 0.00000 0.00000 0.00000 6
8 0.143D-02 0.431D-03 -1570.29511257 1883.254467 0.00000 0.00000 0.00000 6
9 0.169D-02 0.422D-03 -1570.30584862 1883.536164 0.00000 0.00000 0.00000 6
10 0.365D-02 0.389D-03 -1570.31147937 1889.050170 0.00000 0.00000 0.00000 7
11 0.122D-01 0.185D-02 -1570.31854731 1884.105256 0.00000 0.00000 0.00000 8
12 0.629D-02 0.167D-03 -1570.31819482 1886.255087 0.00000 0.00000 0.00000 9
13 0.468D-02 0.693D-03 -1570.31958039 1883.610814 0.00000 0.00000 0.00000 9
14 0.346D-02 0.312D-03 -1570.32013471 1884.672042 0.00000 0.00000 0.00000 9
15 0.156D-02 0.857D-04 -1570.32013940 1884.622062 0.00000 0.00000 0.00000 9
16 0.329D-04 0.608D-04 -1570.32015773 1884.466015 0.00000 0.00000 0.00000 9
17 0.217D-03 0.189D-05 -1570.32015758 1884.445300 0.00000 0.00000 0.00000 9
18 0.288D-04 0.610D-05 -1570.32015775 1884.461948 0.00000 0.00000 0.00000 7
19 0.228D-04 0.307D-06 -1570.32015775 1884.461190 0.00000 0.00000 0.00000 6
20 0.149D-05 0.199D-06 -1570.32015775 1884.461384 0.00000 0.00000 0.00000 0
Final occupancy: 13 7 7 2
!RHF STATE 1.1 Energy -1570.320157753346
Nuclear energy 352.94494578
One-electron energy -2865.49579566
Two-electron energy 942.23069213
Virial quotient -0.96642805
!RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz
1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0
1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 4f0
1 4f2+ 1 5g0 1 5g4+ 1 5g2+ 1 5g0 1 5g4+ 1 5g2+ 2 1s 2 1s 2 1s
2 1s 2 1s 2 2pz 2 2py 2 2pz 2 2py 2 2pz 2 2py 2 2pz 2 2py
2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 4f0
2 4f2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+ 2 4f1- 2 4f3- 3 1s 3 1s 3 1s
3 1s 3 1s 3 2pz 3 2px 3 2pz 3 2px 3 2pz 3 2px 3 2pz 3 2px
3 3d0 3 3d2+ 3 3d1+ 3 3d0 3 3d2+ 3 3d1+ 3 3d0 3 3d2+ 3 3d1+ 3 4f0
3 4f2+ 3 4f1+ 3 4f3+ 3 4f0 3 4f2+ 3 4f1+ 3 4f3+
1.1 2 -264.0434 -615.5537 0.984356 -0.176180 -0.000452 0.000342 -0.000304 0.000093 -0.000487 0.000005 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000015 0.000000
0.000018 -0.000001 0.000001 0.000000 0.000005 -0.000004 0.000000 -0.000013 -0.000038 0.000006
0.000133 -0.000042 0.000006 0.000008 -0.000009 -0.000013 -0.000053 -0.000075 0.000012 0.000017
0.000000 0.000001 -0.000001 0.000000 -0.000008 0.000012 0.000000 -0.000018 0.000026 0.000001
0.000002 -0.000001 0.000001 0.000003 0.000006 -0.000003 0.000004 -0.000013 -0.000038 0.000006
0.000133 -0.000042 -0.000006 0.000008 0.000009 -0.000013 0.000053 -0.000075 -0.000012 0.000017
0.000000 -0.000001 0.000001 0.000000 0.000008 -0.000012 0.000000 0.000018 -0.000026 -0.000001
0.000002 -0.000001 -0.000001 -0.000003 0.000006 -0.000003 -0.000004
2.1 2 -32.8548 -127.0704 0.176158 0.984304 0.004647 -0.001362 0.000094 0.000199 0.000159 0.000019 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000001
0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000074 0.000000 -0.000055 0.000000
0.000229 -0.000162 0.000137 0.000000 0.000046 -0.000039 0.000000 0.000036 0.000097 -0.000017
0.000249 0.000267 -0.000015 -0.000021 -0.000025 -0.000035 -0.000033 -0.000047 -0.000033 -0.000047
0.000000 -0.000009 0.000013 0.000000 0.000018 -0.000025 0.000000 0.000036 -0.000052 -0.000001
0.000003 0.000001 -0.000001 -0.000019 -0.000053 0.000016 -0.000021 0.000036 0.000097 -0.000017
0.000249 0.000267 0.000015 -0.000021 0.000025 -0.000035 0.000033 -0.000047 0.000033 -0.000047
0.000000 0.000009 -0.000013 0.000000 -0.000018 0.000025 0.000000 -0.000036 0.000052 0.000001
0.000003 0.000001 0.000001 0.000019 -0.000053 0.000016 0.000021
3.1 2 -27.9183 -120.9235 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999984 0.007711
-0.000978 0.001352 0.000108 0.000317 -0.000020 0.000000 -0.000590 0.000000 -0.000981 0.000000
-0.000536 0.000000 0.000652 0.000000 0.000010 -0.000624 0.000000 -0.000088 0.000000 -0.000225
0.000000 0.000000 0.000000 0.000009 0.000000 0.000000 -0.000024 0.000013 0.000007 0.000008
-0.000543 -0.000429 -0.000025 -0.000105 0.000065 0.000094 0.000396 0.000257 0.000113 0.000081
0.000002 -0.000001 0.000006 -0.000018 -0.000001 -0.000042 -0.000085 0.000006 -0.000153 0.000002
0.000006 -0.000009 0.000000 0.000000 -0.000006 0.000031 0.000019 -0.000013 -0.000007 -0.000008
0.000543 0.000429 -0.000025 0.000105 0.000065 -0.000094 0.000396 -0.000257 0.000113 -0.000081
-0.000002 -0.000001 0.000006 0.000018 -0.000001 -0.000042 0.000085 0.000006 -0.000153 0.000002
-0.000006 0.000009 0.000000 0.000000 0.000006 -0.000031 0.000019
4.1 2 -20.7251 -66.1359 -0.000163 -0.000486 -0.001676 -0.001009 -0.001083 -0.000024 0.000643 -0.000172 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000002 0.000000 -0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000043 0.000000 -0.000461 0.000000
-0.000656 -0.000002 0.000001 0.000000 -0.000173 0.000146 0.000000 0.706403 -0.002102 0.000588
0.002166 -0.000646 -0.001275 -0.001804 0.001145 0.001621 -0.000193 -0.000275 -0.000058 -0.000083
0.000000 0.000033 -0.000046 0.000000 0.000236 -0.000333 0.000000 -0.000336 0.000474 -0.000022
-0.000095 0.000019 -0.000024 -0.000010 0.000135 0.000009 -0.000011 0.706404 -0.002102 0.000588
0.002166 -0.000646 0.001275 -0.001804 -0.001145 0.001621 0.000193 -0.000275 0.000058 -0.000083
0.000000 -0.000033 0.000046 0.000000 -0.000236 0.000333 0.000000 0.000336 -0.000474 0.000022
-0.000095 0.000019 0.000024 0.000010 0.000135 0.000009 0.000011
5.1 2 -20.7251 -66.1358 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070 -0.000280
-0.026644 0.018323 -0.000553 0.009131 -0.000026 0.000000 -0.001820 0.000000 -0.002650 0.000000
-0.000844 0.000000 0.002702 0.000000 -0.000177 0.000031 0.000000 -0.000261 0.000000 -0.000976
0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 -0.000226 0.706383 -0.002133 0.000665
0.001587 0.000593 -0.001325 -0.001849 0.001300 0.001810 0.001162 0.000421 -0.000242 -0.000307
0.000015 0.000036 -0.000025 -0.000080 0.000251 -0.000479 -0.000116 -0.000230 -0.000397 -0.000011
-0.000025 0.000015 -0.000035 -0.000077 -0.000090 0.000058 0.000064 -0.706383 0.002133 -0.000665
-0.001587 -0.000593 -0.001325 0.001849 0.001300 -0.001810 0.001162 -0.000421 -0.000242 0.000307
-0.000015 0.000036 -0.000025 0.000080 0.000251 -0.000479 0.000116 -0.000230 -0.000397 -0.000011
0.000025 -0.000015 -0.000035 -0.000077 0.000090 -0.000058 0.000064
6.1 2 -4.5817 -47.4901 -0.000881 -0.006241 0.991408 -0.056231 0.009932 -0.019091 0.051892 -0.000646 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001
0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000724 0.000000 -0.002314 0.000000
-0.001424 -0.000872 0.000737 0.000000 -0.001333 0.001127 0.000000 -0.000197 0.008917 -0.000495
-0.006978 0.002011 -0.003768 -0.005330 -0.000128 -0.000181 0.003062 0.004336 -0.000534 -0.000754
0.000000 -0.000356 0.000503 0.000000 -0.000542 0.000766 0.000001 0.000734 -0.001036 0.000170
0.000308 -0.000147 0.000190 -0.000059 -0.000098 0.000051 -0.000067 -0.000197 0.008917 -0.000495
-0.006978 0.002011 0.003768 -0.005330 0.000128 -0.000181 -0.003062 0.004336 0.000534 -0.000754
0.000000 0.000356 -0.000503 0.000000 0.000542 -0.000766 0.000001 -0.000734 0.001036 -0.000170
0.000308 -0.000147 -0.000190 0.000059 -0.000098 0.000051 0.000067
7.1 2 -3.0802 -43.8687 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007876 0.992136
-0.255552 0.179683 -0.037295 0.079145 -0.000144 0.000000 -0.000445 0.000000 -0.013089 0.000000
-0.001153 0.000000 0.007328 0.000000 -0.000146 -0.004737 0.000000 -0.006427 0.000000 -0.000851
0.000000 0.000000 0.000000 -0.000246 0.000000 0.000000 -0.002160 -0.000956 0.026212 -0.000830
-0.010894 -0.000836 -0.006378 -0.019821 0.000277 -0.000547 0.004196 0.008713 -0.000216 0.000212
-0.000327 -0.000899 0.000829 -0.001161 -0.002627 0.002107 0.000554 0.000970 -0.001336 0.000518
0.000702 0.000082 0.000577 0.000312 0.000683 -0.000019 0.000624 0.000956 -0.026212 0.000830
0.010894 0.000836 -0.006378 0.019821 0.000277 0.000547 0.004196 -0.008713 -0.000216 -0.000212
0.000327 -0.000899 0.000829 0.001161 -0.002627 0.002107 -0.000554 0.000970 -0.001336 0.000518
-0.000702 -0.000082 0.000577 0.000312 -0.000683 0.000019 0.000624
8.1 2 -1.3723 -22.6424 -0.006141 -0.018745 -0.132797 0.107613 0.064764 -0.009871 0.056051 -0.008244 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000091 0.000000 -0.000022 0.000000 -0.000005
0.000000 -0.000005 0.000000 -0.000005 0.000000 0.000000 -0.003281 0.000000 -0.012597 0.000000
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1 2px 1 2px 1 2px 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+
1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 5g1+ 1 5g3+
1 5g1+ 1 5g3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d2- 2 3d1+ 2 3d2-
2 3d1+ 2 3d2- 2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 3 1s 3 1s
3 1s 3 1s 3 1s 3 2px 3 2pz 3 2px 3 2pz 3 2px 3 2pz 3 2px
3 2pz 3 3d1+ 3 3d0 3 3d2+ 3 3d1+ 3 3d0 3 3d2+ 3 3d1+ 3 3d0 3 3d2+
3 4f1+ 3 4f3+ 3 4f0 3 4f2+ 3 4f1+ 3 4f3+ 3 4f0 3 4f2+
1.2 2 -27.9183 -120.9235 0.999984 0.007711 -0.000985 0.001357 0.000108 0.000320 -0.000020 -0.000590 -0.000982 -0.000536
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0.000000 -0.000008 -0.000006 0.000009 -0.000019 0.000018 0.000004 -0.000008
2.2 2 -20.7251 -66.1358 -0.000070 -0.000280 -0.026693 0.018357 -0.000554 0.009148 -0.000026 -0.001819 -0.002649 -0.000844
0.002703 -0.000177 -0.000019 -0.000025 0.000160 0.000206 0.000597 0.000772 0.000003 -0.000009
0.000080 -0.000212 -0.000019 0.000022 0.000866 -0.000026 0.000018 0.000018 -0.000089 -0.000098
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0.000940 0.002245 0.000841 -0.002633 0.001847 0.002581 -0.001808 0.001461 -0.000421 -0.000460
0.000307 0.000053 -0.000010 -0.000025 0.000589 0.000057 -0.000480 0.000052 0.000082 -0.000397
0.000027 0.000025 0.000036 -0.000036 -0.000007 0.000090 -0.000015 -0.000127
3.2 2 -3.0802 -43.8688 -0.007876 0.992129 -0.255545 0.179680 -0.037296 0.079141 -0.000144 -0.000442 -0.013086 -0.001152
0.007324 -0.000146 0.002899 0.003743 0.003934 0.005080 0.000518 0.000674 0.000087 -0.000231
0.000765 -0.002021 0.007632 0.000664 -0.001958 -0.000365 -0.000312 -0.000400 -0.001136 -0.001422
0.000025 0.000676 0.000092 -0.000363 0.000417 0.000232 -0.000125 0.000367 -0.001352 0.037087
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-0.000726 -0.000457 -0.000407 0.000993 -0.000614 -0.000371 -0.000505 0.000967
4.2 2 -1.3507 -23.3296 -0.004068 -0.135249 -0.249264 0.201830 0.009203 0.080090 0.000046 -0.220329 0.000551 0.001640
0.017435 -0.000554 0.000649 0.000840 0.003667 0.004744 0.004863 0.006288 0.000214 -0.000564
0.000641 -0.001694 -0.003048 0.000239 0.007428 0.000951 0.000019 0.000334 -0.000531 0.000398
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0.002587 -0.001381 -0.000194 0.000991 -0.009406 -0.000235 0.006280 -0.001873 0.001362 -0.000706
-0.000395 -0.000729 -0.000835 0.001417 -0.001281 -0.001497 -0.001479 0.002312
5.2 2 -0.7932 -30.5253 -0.000319 -0.014912 -0.221290 0.128898 -0.013887 0.083342 -0.000301 0.792626 -0.047908 -0.009328
0.000440 -0.000962 -0.000998 -0.001288 -0.005431 -0.007010 -0.005841 -0.007538 -0.000145 0.000382
0.000273 -0.000725 0.261414 0.001650 -0.008193 -0.005244 -0.001524 -0.003248 -0.004686 -0.011885
-0.001267 -0.003006 0.000050 -0.002408 0.002141 -0.000331 -0.002134 0.001476 0.002763 0.265205
0.003845 0.087299 0.050209 0.378738 -0.082661 0.001792 -0.000095 -0.031969 0.016784 -0.011481
0.004407 0.005400 0.001880 -0.004902 0.016775 0.006878 -0.015195 0.006136 0.001737 -0.005237
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6.2 2 -0.5956 -20.8982 -0.005585 -0.119338 -0.729462 0.601361 -0.000211 0.232350 0.000132 -0.213940 0.026667 0.004379
0.011938 -0.002421 -0.000483 -0.000621 -0.002962 -0.003809 -0.005648 -0.007269 0.000177 -0.000469
0.002347 -0.006210 0.704463 0.003217 0.031168 0.021995 -0.002346 -0.002912 -0.008912 -0.012452
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0.023020 -0.003596 0.001679 0.000883 -0.010968 0.007183 0.001451 0.002065 0.009586 -0.007941
-0.002524 -0.000220 -0.000510 0.001516 -0.002681 -0.000056 0.000873 0.002267
7.2 2 -0.5496 -19.9831 0.000001 0.000018 0.000521 -0.000308 0.000009 -0.000159 -0.000002 -0.000039 0.000024 0.000007
-0.000041 0.000004 -0.002774 0.002150 -0.017439 0.013515 -0.019926 0.015444 0.000418 0.000158
0.004723 0.001788 -0.488248 -0.002228 -0.019489 -0.018618 0.001092 0.001750 0.005271 0.008083
0.007780 0.006400 -0.000394 0.001861 -0.001301 -0.000778 0.001306 -0.004426 0.000001 0.000044
0.000000 -0.000027 -0.000066 0.487684 0.690368 0.002230 0.003155 0.019441 0.027525 0.018604
0.026301 -0.001095 0.003029 -0.001543 -0.005285 0.013988 -0.007451 -0.007785 0.011052 -0.010971
-0.003355 0.001043 0.001735 0.000003 -0.006403 0.004261 0.000774 0.000006
1 2py 1 2py 1 2py 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1-
1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 5g1- 1 5g3-
1 5g1- 1 5g3- 2 1s 2 1s 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py
2 2pz 2 2py 2 2pz 2 2py 2 2pz 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0
2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+ 2 4f1- 2 4f3-
2 4f0 2 4f2+ 3 2py 3 2py 3 2py 3 2py 3 3d1- 3 3d2- 3 3d1- 3 3d2-
3 3d1- 3 3d2- 3 4f1- 3 4f3- 3 4f2- 3 4f1- 3 4f3- 3 4f2-
1.3 2 -27.9183 -120.9235 0.999984 0.007711 -0.000985 0.001357 0.000108 0.000320 -0.000020 0.000590 0.000982 0.000536
-0.000652 -0.000010 0.000382 -0.000493 0.000054 -0.000069 0.000138 -0.000178 0.000003 0.000008
-0.000008 -0.000022 0.000019 0.000010 0.000012 -0.000767 -0.000607 -0.000099 -0.000104 0.000132
0.000094 0.000578 0.000256 0.000170 0.000081 0.000005 -0.000001 -0.000006 -0.000029 0.000013
0.000042 -0.000114 0.000060 0.000153 0.000000 0.000008 0.000006 0.000009 -0.000019 -0.000018
-0.000004 -0.000008 0.000049 -0.000001 0.000215 0.000056 -0.000003 0.000002 0.000030 -0.000022
0.000103 -0.000104 -0.000003 -0.000005 0.000007 0.000018 0.000018 -0.000036
2.3 2 -20.7251 -66.1358 -0.000070 -0.000280 -0.026693 0.018357 -0.000554 0.009148 -0.000026 0.001819 0.002649 0.000844
-0.002703 0.000177 -0.000019 0.000025 0.000160 -0.000206 0.000597 -0.000772 -0.000003 -0.000009
-0.000080 -0.000212 0.998976 -0.003016 0.000940 0.002245 0.000841 -0.002633 -0.001847 0.002581
0.001808 0.001461 0.000421 -0.000460 -0.000307 -0.000053 -0.000010 0.000025 -0.000589 0.000057
0.000480 -0.000052 0.000082 0.000397 0.000027 -0.000025 -0.000036 -0.000036 -0.000007 -0.000090
0.000015 -0.000127 -0.000019 0.000022 0.000866 -0.000026 -0.000018 0.000018 0.000089 -0.000098
0.000510 -0.000143 -0.000014 0.000008 0.000009 0.000101 -0.000032 -0.000085
3.3 2 -3.0802 -43.8688 -0.007876 0.992129 -0.255545 0.179680 -0.037296 0.079141 -0.000144 0.000442 0.013086 0.001152
-0.007324 0.000146 0.002899 -0.003743 0.003934 -0.005080 0.000518 -0.000674 -0.000087 -0.000231
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-0.002111 -0.001913 -0.000391 0.001335 -0.000726 0.000457 0.000407 0.000993 -0.000614 0.000371
0.000505 0.000967 0.007632 0.000664 -0.001958 -0.000365 0.000312 -0.000400 0.001136 -0.001422
-0.000025 0.000676 0.000092 0.000363 -0.000417 0.000232 0.000125 -0.000367
4.3 2 -1.3507 -23.3296 -0.004068 -0.135249 -0.249264 0.201830 0.009203 0.080090 0.000046 0.220329 -0.000551 -0.001640
-0.017435 0.000554 0.000649 -0.000840 0.003667 -0.004744 0.004863 -0.006288 -0.000214 -0.000564
-0.000641 -0.001694 -0.004783 0.935502 -0.002340 -0.008623 0.027516 -0.053386 -0.035557 -0.006901
-0.005045 -0.000215 -0.005403 -0.002709 -0.002587 0.001381 -0.000194 -0.000991 0.009406 -0.000235
-0.006280 0.001873 0.001362 0.000706 -0.000395 0.000729 0.000835 0.001417 -0.001281 0.001497
0.001479 0.002312 -0.003048 0.000239 0.007428 0.000951 -0.000019 0.000334 0.000531 0.000398
0.002866 -0.002362 0.000117 -0.000368 0.000187 0.000151 -0.000035 -0.000137
5.3 2 -0.7932 -30.5253 0.000319 0.014912 0.221290 -0.128898 0.013887 -0.083342 0.000301 0.792626 -0.047908 -0.009328
0.000440 -0.000962 0.000998 -0.001288 0.005431 -0.007010 0.005841 -0.007538 -0.000145 -0.000382
0.000273 0.000725 -0.002763 -0.265205 -0.003845 -0.087299 -0.050209 -0.378738 -0.082661 -0.001792
-0.000095 0.031969 0.016784 0.011481 0.004407 0.005400 -0.001880 -0.004902 0.016775 -0.006878
-0.015195 0.006136 -0.001737 -0.005237 0.000095 0.002360 0.002604 0.003555 -0.001093 0.003130
0.003562 0.004192 -0.261414 -0.001650 0.008193 0.005244 -0.001524 0.003248 -0.004686 0.011885
-0.001267 0.003006 -0.000050 -0.002408 0.002141 0.000331 -0.002134 0.001476
6.3 2 -0.5956 -20.8982 -0.005585 -0.119338 -0.729462 0.601361 -0.000211 0.232350 0.000132 0.213940 -0.026667 -0.004379
-0.011938 0.002421 -0.000483 0.000621 -0.002962 0.003809 -0.005648 0.007269 -0.000177 -0.000469
-0.002347 -0.006210 -0.001499 -0.136140 -0.002835 -0.037027 0.023923 -0.028752 -0.518511 -0.002046
-0.003723 0.022782 -0.005915 -0.010570 -0.023020 0.003596 0.001679 -0.000883 0.010968 0.007183
-0.001451 -0.002065 0.009586 0.007941 -0.002524 0.000220 0.000510 0.001516 -0.002681 0.000056
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0.009162 -0.016623 0.000857 0.001933 -0.002633 -0.000142 0.003593 -0.002949
7.3 2 -0.5496 -19.9831 -0.000001 -0.000018 -0.000521 0.000308 -0.000009 0.000159 0.000002 -0.000039 0.000024 0.000007
-0.000041 0.000004 0.002774 0.002150 0.017439 0.013515 0.019926 0.015444 0.000418 -0.000158
0.004723 -0.001788 -0.000001 -0.000044 0.000000 0.000027 0.000066 -0.487684 0.690368 -0.002230
0.003155 -0.019441 0.027525 -0.018604 0.026301 -0.001095 -0.003029 -0.001543 -0.005285 -0.013988
-0.007451 -0.007785 -0.011052 -0.010971 0.003355 0.001043 0.001735 -0.000003 0.006403 0.004261
0.000774 -0.000006 0.488248 0.002228 0.019489 0.018618 0.001092 -0.001750 0.005271 -0.008083
0.007780 -0.006400 0.000394 0.001861 -0.001301 0.000778 0.001306 -0.004426
1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 1 4f2- 1 5g2- 1 5g4-
1 5g2- 1 5g4- 2 2px 2 2px 2 2px 2 2px 2 3d2- 2 3d1+ 2 3d2- 2 3d1+
2 3d2- 2 3d1+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 3 2py 3 2py
3 2py 3 2py 3 3d2- 3 3d1- 3 3d2- 3 3d1- 3 3d2- 3 3d1- 3 4f2- 3 4f1-
3 4f3- 3 4f2- 3 4f1- 3 4f3-
1.4 2 -0.6891 -23.2960 0.444581 0.048382 0.005620 -0.062194 -0.003273 0.000000 0.000000 0.000000 0.000628 0.000000
0.003388 0.000000 0.552918 0.003279 0.006043 0.017419 -0.003700 -0.003432 -0.014810 -0.011991
-0.007022 -0.006529 0.003709 0.001311 -0.002590 0.002770 0.000054 -0.003131 0.552918 0.003279
0.006043 0.017419 -0.003700 0.003432 -0.014810 0.011991 -0.007022 0.006529 -0.003709 0.001311
0.002590 -0.002770 0.000054 0.003131
2.4 2 -0.5496 -19.9832 0.000000 0.000000 0.000000 0.000000 0.000000 0.003509 0.022058 0.025194 0.000000 -0.000448
0.000000 -0.005052 0.690249 0.003153 0.027545 0.026318 -0.002474 -0.001542 -0.011428 -0.007451
-0.009042 -0.010996 0.002369 -0.000038 -0.002173 0.004545 0.003020 -0.003328 -0.690249 -0.003153
-0.027545 -0.026318 0.002474 -0.001542 0.011428 -0.007451 0.009042 -0.010996 0.002369 0.000038
-0.002173 0.004545 -0.003020 -0.003328
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 4.44 500 610 700 900 950 970 1000 129 960 1700
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
1101 1401 1411 1412 1650 1100 1400 1410 1200 1210
SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01
1080 1600
AOSYM SMH
2 5 1.68 500 610 700 1000 2101
VAR BASINP GEOM BASIS RHF
PROGRAMS * TOTAL RHF INT FILE
CPU TIMES * 61.17 11.31 49.59 0.00
REAL TIME * 81.56 SEC
DISK USED * 3.18 GB
SF USED * 0.08 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Dump information in style MOLDEN to 1a1.molden
Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
Occupation numbers read from record 2101.2 Type=RHF/RHF (state 1.1)
Orbital energies read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
Redundancy group numbers read from rec 2101.2 Type=RHF/RHF (state 1.1)
DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -264.0434 GROUP= 2
DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -32.8548 GROUP= 2
DUMP ORBITAL 1.2 AS ORBITAL 3 occ= 2.0000 eig= -27.9183 GROUP= 2
DUMP ORBITAL 1.3 AS ORBITAL 4 occ= 2.0000 eig= -27.9183 GROUP= 2
DUMP ORBITAL 3.1 AS ORBITAL 5 occ= 2.0000 eig= -27.9183 GROUP= 2
DUMP ORBITAL 4.1 AS ORBITAL 6 occ= 2.0000 eig= -20.7251 GROUP= 2
DUMP ORBITAL 5.1 AS ORBITAL 7 occ= 2.0000 eig= -20.7251 GROUP= 2
DUMP ORBITAL 2.2 AS ORBITAL 8 occ= 2.0000 eig= -20.7251 GROUP= 2
DUMP ORBITAL 2.3 AS ORBITAL 9 occ= 2.0000 eig= -20.7251 GROUP= 2
DUMP ORBITAL 6.1 AS ORBITAL 10 occ= 2.0000 eig= -4.5817 GROUP= 2
DUMP ORBITAL 3.2 AS ORBITAL 11 occ= 2.0000 eig= -3.0802 GROUP= 2
DUMP ORBITAL 3.3 AS ORBITAL 12 occ= 2.0000 eig= -3.0802 GROUP= 2
DUMP ORBITAL 7.1 AS ORBITAL 13 occ= 2.0000 eig= -3.0802 GROUP= 2
DUMP ORBITAL 8.1 AS ORBITAL 14 occ= 2.0000 eig= -1.3723 GROUP= 2
DUMP ORBITAL 9.1 AS ORBITAL 15 occ= 2.0000 eig= -1.3507 GROUP= 2
DUMP ORBITAL 4.3 AS ORBITAL 16 occ= 2.0000 eig= -1.3507 GROUP= 2
DUMP ORBITAL 4.2 AS ORBITAL 17 occ= 2.0000 eig= -1.3507 GROUP= 2
DUMP ORBITAL 5.3 AS ORBITAL 18 occ= 2.0000 eig= -0.7932 GROUP= 2
DUMP ORBITAL 5.2 AS ORBITAL 19 occ= 2.0000 eig= -0.7932 GROUP= 2
DUMP ORBITAL 10.1 AS ORBITAL 20 occ= 2.0000 eig= -0.7932 GROUP= 2
DUMP ORBITAL 1.4 AS ORBITAL 21 occ= 2.0000 eig= -0.6891 GROUP= 2
DUMP ORBITAL 11.1 AS ORBITAL 22 occ= 2.0000 eig= -0.6890 GROUP= 2
DUMP ORBITAL 6.3 AS ORBITAL 23 occ= 2.0000 eig= -0.5956 GROUP= 2
DUMP ORBITAL 6.2 AS ORBITAL 24 occ= 2.0000 eig= -0.5956 GROUP= 2
DUMP ORBITAL 12.1 AS ORBITAL 25 occ= 2.0000 eig= -0.5955 GROUP= 2
DUMP ORBITAL 7.2 AS ORBITAL 26 occ= 2.0000 eig= -0.5496 GROUP= 2
DUMP ORBITAL 7.3 AS ORBITAL 27 occ= 2.0000 eig= -0.5496 GROUP= 2
DUMP ORBITAL 2.4 AS ORBITAL 28 occ= 2.0000 eig= -0.5496 GROUP= 2
DUMP ORBITAL 13.1 AS ORBITAL 29 occ= 2.0000 eig= -0.5242 GROUP= 2
Total charge: 58.000000
**********************************************************************************************************************************
1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.16D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 13 ( 7 3 3 0 )
Number of closed-shell orbitals: 16 ( 6 4 4 2 )
Number of external orbitals: 248 ( 84 61 61 42 )
Memory could be reduced to 108.50 Mwords without degradation in triples
Number of N-1 electron functions: 32
Number of N-2 electron functions: 496
Number of singly external CSFs: 2152
Number of doubly external CSFs: 5862472
Total number of CSFs: 5864624
Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
Integral transformation finished. Total CPU: 18.10 sec, npass= 1 Memory used: 15.46 MW
Starting RMP2 calculation
Wavefunction is spin-projected
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.78498076 -1.83931827 -1572.15947603 -1.83931827 -0.01355589 0.12D-10 0.85D-02 1 1 21.38
2 1.80766378 -1.85501112 -1572.17516887 -0.01569285 -0.00023486 0.60D-12 0.17D-03 2 2 24.02
3 1.80776886 -1.85484910 -1572.17500685 0.00016202 -0.00000029 0.73D-14 0.20D-06 3 3 27.36
4 1.80777006 -1.85485421 -1572.17501197 -0.00000512 0.00000000 0.12D-15 0.42D-09 4 4 31.06
5 1.80777007 -1.85485411 -1572.17501186 0.00000011 0.00000000 0.22D-17 0.60D-12 5 5 35.09
Norm of t1 vector: 0.00001980 S-energy: 0.00000000 T1 diagnostic: 0.00000247
Norm of t2 vector: 0.89876030 P-energy: -1.85485411
Alpha-Beta: -1.27648691
Alpha-Alpha: -0.28918360
Beta-Beta: -0.28918360
Spin contamination <S**2-Sz**2-Sz> 0.00000000
Reference energy -1570.320157753341
RHF-RMP2 correlation energy -1.854854106376
!RHF-RMP2 energy -1572.175011859717
(NB above energy spin projected)
Starting RCCSD calculation
Records on file 2
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE
1 500 VAR 4096. 102002. df 0 0 0 1
2 610 BASINP 106098. 8192. df 0 0 0 1
3 700 GEOM 114290. 31374. df 0 0 0 1
4 1000 BASIS 145664. 7660. df 0 0 0 1
5 2101 RHF 153324. 109184. df 0 0 0 1
READM: RECORD= 2101.2 EXTENSION= 0 OFFSET= 1087. ADDRESS= 154411. LEN= 108097 IMPLEMENTATION=df
CURRENT WRITTEN FILE LENGTH: 209793.TRYING TO READ UP TO ADDRESS: 262508.
? Error
? Trying to read beyond end of file
? The problem occurs in readm
GLOBAL ERROR fehler on processor 0
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