[molpro-user] no convergence in CI due to involvement of higher roots
Saheer VC
saheervc at gmail.com
Wed Feb 9 10:35:39 GMT 2011
Dear molpro users
I was running a four state diabatization calculation. The program ended up
in error saying "ci has not converged in maximum iterations". It is found
that 5th state also come into play with the calculation although i dont want
t
Thanks
Primary working directories : /home/saheer/tmp
Secondary working directories : /home/saheer/tmp
Wavefunction directory : /home/saheer/wfu/
Main file repository : /home/saheer/tmp/
ARCHNAME : Linux/i686
FC : /usr/bin/gfortran
FCVERSION : 4.4.1
BLASLIB :
id : iitmac
Nodes nprocs
Quantum 1
mxmblk=64; mxmbln=64; ncache=16384; mindgm=32; mindgv=32; mindgc=24;
mindgl=8; mindgr=4; noblas=0; nroll=2; minvec=7
default implementation of scratch files=df
***,CO Diabatization rco fixed at 2.5
memory,16,m
gthresh,energy=0.32d-6
thresh,pspace=1.d2
gprint,orbitals,civector
rhau=21.0d0
conv=0.52917725d0
rH=rhau*conv
rC=-1.42857d0*conv
rO=1.07143d0*conv
geomtyp=xyz
geometry
3
HCO+ 0 degrees
H 0.00000000 0.00000000 rH
C 0.00000000 0.00000000 rC
O 0.00000000 0.00000000 rO
end
basis=cc-pVTZ
reforb=2140.2
!Orbital dumprecord at reference geometry
refci=6000.2
!MRCI record at reference geometry
savci=6100.2
!MRCI record at displaced geometries
text,compute wavefunction at reference geometry (C2v)
{hf;wf,14,1,0;orbital,2100.2}
{multi;
occ,7,2,2,0;
closed,2,0,0,0;
wf,14,1;state,4;
!X 1A1 and A 1A1 states
natorb,reforb
!Save reference orbitals on reforb1
noextra}
!Dont use extra symmetries
{ci;
option,maxiti=5000;
!MRCI at reference geometry
occ,7,2,2,0;
closed,2,0,0,0;
wf,14,1,0;state,4;
!X 1A1 and A 1A1 states
!option,nstati=10;
orbital,reforb
!Use orbitals from previous CASSCF
save,refci
} !Save
MRCI wavefunction
Text,Displaced geometries
R=[7.0,6.0,5.8,5.6,5.4,5.2,5.0,4.8,4.6,4.4,4.2,4.1,4.0,\
3.9,3.8,3.7,3.6,3.5,3.4,3.3,3.2,3.1,3.0,\
2.9,2.8,2.7,2.6,2.5,2.4,2.3,2.2,2.1,2.0,\
1.8,1.4]
do
i=1,#R
!Loop over different r values
data,truncate,savci+1
!truncate dumpfile after reference
rhau=R(i)
!--------------------------------------------------------------------
conv=0.52917725d0
rH=rhau*conv
rC=-1.42857d0*conv
rO=1.07143d0*conv
geomtyp=xyz
geometry
3
HCO+ 0 degrees
H 0.00000000 0.00000000 rH
C 0.00000000 0.00000000 rC
O 0.00000000 0.00000000 rO
end
!--------------------------------------------------------------------
{multi;
occ,7,2,2,0;
closed,2,0,0,0;
pspace,1.0
wf,14,1,0;state,4;
!Wavefunction definition
start,reforb
!Starting orbitals
orbital,3140.2;
!Dumprecord for orbitals
diab,reforb
!Generate diabatic orbitals relative to reference geometry
noextra}
!Dont use extra symmetries
{ci;
occ,7,2,2,0;
closed,2,0,0,0;
option,maxiti=5000;
option,nstati=10;
wf,14,1,0;state,4;
orbital,diabatic
!Use diabatic orbitals
save,savci}
!Save MRCI for displaced geometries
e1(i)=energy(1)
!Save adiabatic energies for table printing
e2(i)=energy(2)
e3(i)=energy(3)
e4(i)=energy(4)
ci;trans,savci,savci;
!Compute transition densities at R2+DR(j)
dm,7000.2;
!Save transition densities on this record
ci;trans,savci,refci;
!Compute transition densities between R2+DR(j) and R1
dm,7100.2;
!Save transition densities on this record
ddr
density,7000.2,7100.2
!Densities for <R2+DR||R2+DR> and <R2+DR||R1>
orbital,3140.2,2140.2
!Orbitals for <R2+DR||R2+DR> and <R2+DR||R1>
energy,e1(i),e2(i),e3(i),e4(i)
!Adiabatic energies
mixing,1.1,2.1,3.1,4.1;
!Compute mixing angle and diabatic energies
mixci(i)=mixangci(1)
!Mixing angle obtained from ci vectors only
h11ci(i)=hdiaci(1)
!Diabatic energies obtained from ci vectors only
h21ci(i)=hdiaci(2) !HDIA
contains the lower triangle of the diabatic hamiltonian
h22ci(i)=hdiaci(3)
h31ci(i)=hdiaci(4)
h32ci(i)=hdiaci(5)
h33ci(i)=hdiaci(6)
h41ci(i)=hdiaci(7)
h42ci(i)=hdiaci(8)
h43ci(i)=hdiaci(9)
h44ci(i)=hdiaci(10)
capr(i)=R(i)
{table,capr,e1,e2,e3,e4,h11ci,h22ci,h33ci,h44ci
save,diabci.tab,new
sort,1}
{table,capr,h21ci,h31ci,h32ci,h41ci,h42ci,h43ci
save,cpci.tab,new
sort,1}
enddo
---
Variables initialized (658), CPU time= 0.01 sec
Commands initialized (461), CPU time= 0.03 sec, 486 directives.
Default parameters read. Elapsed time= 0.07 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants
Limited, 2008
Version 2010.1 linked 14 Jan 2011
11:42:18
**********************************************************************************************************************************
LABEL * CO Diabatization rco fixed at
2.5
Linux-2.6.31.5-server-1mnb/Quantum(i686) 32 bit serial
version DATE: 08-Feb-11 TIME: 14:20:59
**********************************************************************************************************************************
Patch level: 2
**********************************************************************************************************************************
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC =
1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 3.20D-07 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF=
1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI =
5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS=
1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP =
1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF =
1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX =
0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT =
-1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL =
1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX =
0.00D+00
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC =
1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 3.20D-07 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF=
1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI =
5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS=
1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP =
1.00D+02 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF =
1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX =
0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT =
-1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL =
1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX =
0.00D+00
SETTING RHAU =
21.00000000
SETTING CONV =
0.52917725
SETTING RH =
11.11272225
SETTING RC =
-0.75596674
SETTING RO =
0.56697638
SETTING GEOMTYP = XYZ
Variable memory set to 16000000 words, buffer space 230000 words
SETTING BASIS = CC-PVTZ
SETTING REFORB =
2140.20000000
SETTING REFCI =
6000.20000000
SETTING SAVCI =
6100.20000000
*** compute wavefunction at reference geometry (C2v)
Recomputing integrals since basis changed
Using spherical harmonics
Library entry H S cc-pVTZ selected for orbital group 1
Library entry H P cc-pVTZ selected for orbital group 1
Library entry H D cc-pVTZ selected for orbital group 1
Library entry C S cc-pVTZ selected for orbital group 2
Library entry C P cc-pVTZ selected for orbital group 2
Library entry C D cc-pVTZ selected for orbital group 2
Library entry C F cc-pVTZ selected for orbital group 2
Library entry O S cc-pVTZ selected for orbital group 3
Library entry O P cc-pVTZ selected for orbital group 3
Library entry O D cc-pVTZ selected for orbital group 3
Library entry O F cc-pVTZ selected for orbital group 3
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 H 1.00 0.000000000 0.000000000 21.000001627
2 C 6.00 0.000000000 0.000000000 -1.428570111
3 O 8.00 0.000000000 0.000000000 1.071430083
Bond lengths in Bohr (Angstrom)
2-3 2.500000194
(1.322943125)
NUCLEAR CHARGE: 15
NUMBER OF PRIMITIVE AOS: 111
NUMBER OF SYMMETRY AOS: 100
NUMBER OF CONTRACTIONS: 74 ( 33A1 + 17B1 + 17B2 + 7A2
)
NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2
)
NUMBER OF VALENCE ORBITALS: 9 ( 5A1 + 2B1 + 2B2 + 0A2
)
NUCLEAR REPULSION ENERGY 19.86894812
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 4 3
4 3 4 3 3 3 3 3 3 3 3 4 3 4 3 4
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 2 2 2 2 2 2 3 2 2 2 2 2 2 3
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 2 2 2 2 2 2 3 2 2 2 2 2 2 3
EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 2 2 2 2 2 2
Eigenvalues of metric
1 0.362E-02 0.679E-02 0.140E-01 0.175E-01 0.400E-01 0.559E-01
0.115E+00 0.205E+00
2 0.356E-01 0.474E-01 0.108E+00 0.243E+00 0.385E+00 0.442E+00
0.449E+00 0.636E+00
3 0.356E-01 0.474E-01 0.108E+00 0.243E+00 0.385E+00 0.442E+00
0.449E+00 0.636E+00
4 0.388E+00 0.513E+00 0.802E+00 0.100E+01 0.115E+01 0.141E+01
0.174E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
2.884 MB (compressed) written to integral file ( 51.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1039939. BUFFER LENGTH:
32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1039939 RECORD LENGTH:
524288
Memory used in sort: 1.60 MW
SORT1 READ 649294. AND WROTE 396836. INTEGRALS IN 2 RECORDS.
CPU TIME: 0.02 SEC, REAL TIME: 0.05 SEC
SORT2 READ 396836. AND WROTE 1039939. INTEGRALS IN 11 RECORDS.
CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC
FILE SIZES: FILE 1: 4.4 MBYTE, FILE 4: 8.4 MBYTE, TOTAL:
12.8 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.57 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 1.30 0.51
REAL TIME * 1.64 SEC
DISK USED * 13.15 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 7+ 7- SPACE SYMMETRY=1 SPIN
SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 3.16E-06 (Density) 3.20E-08 (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. Full valence occupancy:
7 2 2 0
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY
2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -112.64823414 119.956814
0.00000 0.00000 19.97504 0
2 0.000D+00 0.162D-01 -112.65023057 118.221410
0.00000 0.00000 21.25917 1
3 0.323D-01 0.172D-01 -112.70000913 120.112782
0.00000 0.00000 20.47059 2
4 0.159D-01 0.193D-02 -112.70062363 119.859852
0.00000 0.00000 20.48386 3
5 0.199D-02 0.379D-03 -112.70068156 119.875913
0.00000 0.00000 20.47713 4
6 0.923D-03 0.108D-03 -112.70068782 119.878295
0.00000 0.00000 20.47504 5
7 0.285D-03 0.364D-04 -112.70068849 119.877120
0.00000 0.00000 20.47555 6
8 0.933D-04 0.684D-05 -112.70068852 119.877234
0.00000 0.00000 20.47556 7
9 0.236D-04 0.687D-06 -112.70068853 119.877206
0.00000 0.00000 20.47558 6
10 0.179D-05 0.117D-06 -112.70068853 119.877223
0.00000 0.00000 20.47558 0
Final occupancy: 5 1 1 0
!RHF STATE 1.1 Energy -112.700688525104
Nuclear energy 19.86894812
One-electron energy -192.50824796
Two-electron energy 59.93861131
Virial quotient -1.00720005
!RHF STATE 1.1 Dipole moment 0.00000000 0.00000000
20.47557587
Dipole moment /Debye 0.00000000 0.00000000
52.04031412
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 2pz 1
2pz 1 3d0 1 3d2+ 2 1s 2 1s 2 1s
2 1s 2 2pz 2 2pz 2 2pz 2
3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+
3 1s 3 1s 3 1s 3 1s 3
2pz 3 2pz 3 2pz 3 3d0 3 3d2+ 3 3d0
3 3d2+ 3 4f0 3 4f2+
1.1 2 -20.7103 -55.0840 -0.000000 0.000000 0.000000 0.000000
-0.000000 -0.000000 -0.000000 0.000740 0.002505 -0.000749
-0.001561 0.000281 0.001351 -0.000582
0.000487 0.000000 0.000586 -0.000000 0.000313 -0.000000
0.999397 -0.001785 0.000532 0.000805
-0.004165 0.003749 0.001105 0.000110 -0.000000 -0.000533
0.000000 0.000133 -0.000000
2.1 2 -11.4865 -32.6664 0.000000 -0.000000 -0.000000 0.000000
0.000000 0.000000 -0.000000 0.999874 -0.001011 -0.000088
-0.001308 0.006993 -0.005882 -0.002798
0.000547 -0.000000 -0.000807 0.000000 -0.000100 0.000000
0.000018 0.000986 -0.000058 0.002076
-0.000684 -0.000658 -0.001029 0.000043 0.000000 0.000140
-0.000000 0.000182 -0.000000
3.1 2 -1.4456 -10.9976 -0.000000 0.000000 0.000000 0.000000
-0.000000 -0.000000 -0.000000 -0.015074 0.334164 0.000693
-0.088565 0.241165 -0.020983 -0.072243
0.018477 -0.000000 0.022590 0.000000 0.006340 -0.000000
-0.005940 0.848836 -0.004934 -0.064443
-0.150096 -0.003334 0.039231 0.006206 -0.000000 0.013608
0.000000 -0.003997 -0.000000
4.1 2 -0.8387 -8.8545 0.000000 -0.000000 -0.000000 0.000000
-0.000000 -0.000000 -0.000000 -0.000714 -0.744856 -0.006343
0.131556 -0.080247 0.015369 0.063563
-0.008125 -0.000000 -0.003994 -0.000000 -0.002431 -0.000000
0.003430 0.445377 0.005845 0.078825
0.573091 -0.005298 -0.034982 -0.007791 -0.000000 -0.021010
0.000000 0.004137 0.000000
5.1 2 -0.6094 -7.5184 -0.000000 0.000000 0.000000 0.000000
-0.000000 0.000000 0.000000 0.009722 0.541793 0.001023
0.171688 -0.703956 0.051360 0.144691
-0.018614 -0.000000 -0.013396 -0.000000 -0.000433 0.000000
0.000083 0.032494 0.004467 0.014313
0.524181 0.000844 0.010419 -0.006725 0.000000 -0.021161
-0.000000 0.004727 -0.000000
1 2px 1 2px 1 3d1+ 2 2px 2
2px 2 2px 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+
3 2px 3 2px 3 2px 3 3d1+ 3
3d1+ 3 4f1+ 3 4f3+
1.2 2 -0.6126 -8.7244 -0.000000 0.000000 -0.000000 0.382498
-0.002757 -0.029255 0.020298 0.043073 0.009803 -0.000000
0.803242 0.004391 0.021604 -0.007156
-0.027066 0.004996 -0.000000
1 2py 1 2py 1 3d1- 2 2py 2
2py 2 2py 2 3d1- 2 3d1- 2 4f1- 2 4f3-
3 2py 3 2py 3 2py 3 3d1- 3
3d1- 3 4f1- 3 4f3-
1.3 2 -0.6126 -8.7244 -0.000000 0.000000 -0.000000 0.382498
-0.002757 -0.029255 0.020298 0.043073 0.009803 0.000000
0.803242 0.004391 0.021604 -0.007156
-0.027066 0.004996 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.57 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER
2 3 0.24 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 1.42 0.11 0.51
REAL TIME * 1.77 SEC
DISK USED * 13.15 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J.
Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 2 ( 2 0 0 0 )
Number of active orbitals: 9 ( 5 2 2 0 )
Number of external orbitals: 63 ( 26 15 15 7 )
State symmetry 1
Number of electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 4
Number of CSFs: 1436 (4076 determinants, 15876 intermediate states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state
1.1)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.32E-06 (energy) 0.10E-02
(step length)
Weight factors for state symmetry 1: 0.25000 0.25000 0.25000
0.25000
Number of orbital rotations: 252 ( 10 Core/Active 52
Core/Virtual 0 Active/Active 190 Active/Virtual)
Total number of variables: 16556
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 50 25 0 -112.63413703 -112.71214459 -0.07800757
0.27524252 0.00604066 0.01683788 0.51D+00 0.99
?WARNING, ROTATION 7.1 - 8.1 D1E=-0.858D-08 D2E=-0.182D-10 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 9.1 D1E=-0.185D-08 D2E= 0.157D-10 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 10.1 D1E= 0.159D-08 D2E= 0.213D-11 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 7.1 - 11.1 D1E=
0.169D-07 D2E=-0.527D-11
?WARNING, ROTATION 7.1 - 12.1 D1E=-0.595D-08 D2E=-0.667D-11 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 14.1 D1E=-0.864D-08 D2E= 0.333D-10 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 7.1 - 15.1
D1E=-0.123D-07 D2E= 0.212D-10
?WARNING, ROTATION 7.1 - 18.1 D1E=-0.826D-08 D2E= 0.762D-10 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 19.1 D1E=-0.534D-08 D2E= 0.102D-09 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 25.1 D1E=-0.740D-08 D2E= 0.145D-09 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 26.1 D1E=-0.950D-08 D2E= 0.151D-09 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 27.1 D1E= 0.409D-08 D2E= 0.166D-09 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 29.1 D1E= 0.328D-08 D2E= 0.248D-09 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 31.1 D1E= 0.123D-08 D2E= 0.290D-09 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, ROTATION 7.1 - 32.1 D1E=-0.866D-08 D2E= 0.326D-09 ELIMINATED
DUE TO SMALL DERIVATIVES
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 7.1 - 33.1
D1E=-0.121D-07 D2E= 0.469D-09
2 201 37 0 -112.68759356 -109.22788346 3.45971011
0.25567310 0.31837735 1.81176055 0.10D+01 2.29
3 33 52 0 -112.51977126 -112.73588992 -0.21611866
0.73832404 0.00000053 0.00478042 0.75D+00 4.18
4 21 46 0 -112.75153902 -112.75814684 -0.00660782
0.09185472 0.00000183 0.00044788 0.14D+00 5.61
5 45 25 0 -112.75821912 -112.75822172 -0.00000261
0.00220763 0.00000223 0.00004204 0.24D-02 6.54
6 20 15 0 -112.75822172 -112.75822172 -0.00000000
0.00000337 0.00000009 0.00000216 0.61D-05 7.08
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.22D-06
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -112.879831384069
Nuclear energy 19.86894812
Kinetic energy 111.70422704
One electron energy -187.47147292
Two electron energy 54.72269341
Virial ratio 2.01052426
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000
-1.06734828
Dipole moment /Debye 0.00000000 0.00000000
-2.71275103
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -112.830174930720
Nuclear energy 19.86894812
Kinetic energy 113.27703119
One electron energy -193.53889626
Two electron energy 60.83977320
Virial ratio 1.99605519
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000
20.98499562
Dipole moment /Debye 0.00000000 0.00000000
53.33504517
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -112.699259639686
Nuclear energy 19.86894812
Kinetic energy 112.03810541
One electron energy -187.07686143
Two electron energy 54.50865367
Virial ratio 2.00590116
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000
-0.16005595
Dipole moment /Debye 0.00000000 0.00000000
-0.40679500
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -112.623620934927
Nuclear energy 19.86894812
Kinetic energy 112.59399638
One electron energy -187.70747579
Two electron energy 55.21490674
Virial ratio 2.00026311
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000
-1.08812429
Dipole moment /Debye 0.00000000 0.00000000
-2.76555493
State-averaged charge density matrix saved on record 2140.2 (density set
1)
!MCSCF expec <1.1|DMZ|1.1> -1.067348277269 au =
-2.712751034542 Debye
!MCSCF trans <2.1|DMZ|1.1> 0.000000160118 au =
0.000000406953 Debye
!MCSCF expec <2.1|DMZ|2.1> 20.984995621528 au =
53.335045171764 Debye
!MCSCF trans <3.1|DMZ|1.1> 0.239349066723 au =
0.608324801001 Debye
!MCSCF expec <3.1|DMZ|3.1> -0.160055950302 au =
-0.406795002170 Debye
!MCSCF trans <4.1|DMZ|1.1> 0.000000020833 au =
0.000000052948 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.000000012977 au =
0.000000032982 Debye
!MCSCF expec <4.1|DMZ|4.1> -1.088124288505 au =
-2.765554929179 Debye
NATURAL ORBITALS
================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2pz 1
2pz 1 3d0 1 3d2+ 2 1s 2 1s 2 1s
2 1s 2 2pz 2 2pz 2 2pz 2
3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+
3 1s 3 1s 3 1s 3 1s 3
2pz 3 2pz 3 2pz 3 3d0 3 3d2+ 3 3d0
3 3d2+ 3 4f0 3 4f2+
1.1 2.00000 -21.011667 -0.000000 -0.000000 0.000000 -0.000000
0.000000 0.000000 -0.000000 0.000707 0.001033 -0.000673
-0.001159 -0.000791 0.001285 -0.000291
0.000370 -0.000000 0.000409 -0.000000 0.000251 -0.000000
0.999244 -0.006611 0.000779 0.001507
-0.003147 0.003289 0.000722 0.000047 0.000000 -0.000549
0.000000 0.000138 0.000000
2.1 2.00000 -11.706281 -0.000000 -0.000000 -0.000000 -0.000000
0.000000 -0.000000 -0.000000 0.999615 -0.003290 0.000528
-0.000392 0.003940 -0.003145 -0.001586
0.000409 -0.000000 -0.000554 -0.000000 0.000020 -0.000000
-0.000032 -0.000674 0.000063 0.001520
0.000371 -0.000208 -0.000810 -0.000017 -0.000000 -0.000060
-0.000000 0.000182 0.000000
3.1 1.98858 -1.704292 0.000000 0.000000 -0.000000 0.000000
-0.000000 0.000000 0.000000 -0.012279 0.272145 0.001775
-0.100640 0.251457 -0.025651 -0.083090
0.017284 -0.000000 0.018965 -0.000000 0.006530 -0.000000
0.004998 0.911231 -0.003214 -0.084005
-0.145941 -0.001292 0.035263 0.005569 -0.000000 0.013408
0.000000 -0.004020 0.000000
4.1 1.80268 -1.034658 0.000000 -0.000000 -0.000000 0.000000
-0.000000 0.000000 -0.000000 -0.006300 -0.714343 -0.008071
0.163169 -0.201201 0.021304 0.071881
-0.008357 0.000000 -0.005428 0.000000 -0.001892 0.000000
0.007967 0.428999 0.006211 0.077177
0.662679 -0.004106 -0.083744 -0.009038 0.000000 -0.023750
0.000000 0.005301 -0.000000
5.1 1.39693 -0.704775 0.000000 -0.000000 -0.000000 0.000000
-0.000000 -0.000000 -0.000000 0.020954 0.737358 0.005015
0.015133 -0.673236 0.024207 0.151657
-0.015762 0.000000 -0.022282 0.000000 -0.003969 -0.000000
0.000050 0.004772 0.001813 0.032440
0.482007 -0.006347 -0.044746 -0.005171 -0.000000 -0.008568
-0.000000 0.003774 -0.000000
6.1 0.75000 -0.299952 0.999986 0.000004 0.000008 0.000206
-0.002439 0.000021 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
-0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
-0.000000 -0.000000 0.000000
7.1 0.03740 0.381611 0.000000 0.000000 -0.000000 0.000000
-0.000000 0.000000 0.000000 -0.061979 -0.707832 -0.019335
0.208385 -1.176108 0.006161 0.324934
-0.002808 0.000000 -0.022460 0.000000 -0.001753 0.000000
0.039875 0.525191 0.029931 0.050882
-1.074593 0.057104 0.321987 -0.015592 0.000000 -0.040325
0.000000 0.007599 0.000000
1 2px 1 2px 1 3d1+ 2 2px 2
2px 2 2px 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+
3 2px 3 2px 3 2px 3 3d1+ 3
3d1+ 3 4f1+ 3 4f3+
1.2 1.75934 -0.824677 -0.000000 0.000000 -0.000000 0.449238
-0.000594 -0.079188 0.018646 0.036164 0.009847 -0.000014
0.848365 0.007482 -0.051008 -0.007238
-0.025644 0.005040 0.000010
2.2 0.25287 -0.194642 0.000000 -0.000000 0.000000 1.049273
0.004314 -0.182950 -0.007405 0.004580 0.000966 0.000904
-0.669562 0.008623 0.109775 -0.004034
-0.011426 0.001757 0.000698
1 2py 1 2py 1 3d1- 2 2py 2
2py 2 2py 2 3d1- 2 3d1- 2 4f1- 2 4f3-
3 2py 3 2py 3 2py 3 3d1- 3
3d1- 3 4f1- 3 4f3-
1.3 1.75934 -0.824677 -0.000000 0.000000 -0.000000 0.449238
-0.000594 -0.079188 0.018646 0.036164 0.009847 0.000014
0.848365 0.007482 -0.051008 -0.007238
-0.025644 0.005040 -0.000010
2.3 0.25287 -0.194642 0.000000 -0.000000 0.000000 1.049273
0.004314 -0.182950 -0.007405 0.004580 0.000966 -0.000904
-0.669562 0.008623 0.109775 -0.004034
-0.011426 0.001757 -0.000698
Total charge: 1.000000000000
Natural orbital dump (state averaged) at molpro section 2140.2
(Orbital set 2)
CI vector
=========
22200 20 20 0.0000000 0.9426781 0.0000000 -0.0000000
22ba0 20 20 -0.6344156 0.0000000 -0.0875261 0.0000000
22ab0 20 20 0.6344156 -0.0000000 0.0875261 -0.0000000
2b2a0 20 20 -0.0198571 0.0000000 -0.5380225 -0.0000000
2a2b0 20 20 0.0198571 -0.0000000 0.5380225 0.0000000
22ba0 ab 20 -0.1058823 0.0000000 0.1810717 -0.3883759
22ab0 ba 20 -0.1058823 0.0000000 0.1810717 -0.3883759
22ba0 20 ab -0.1058823 0.0000000 0.1810717 0.3883759
22ab0 20 ba -0.1058823 0.0000000 0.1810717 0.3883759
22bb0 20 aa 0.0654500 -0.0000000 -0.1990601 -0.2181368
22aa0 20 bb 0.0654500 -0.0000000 -0.1990601 -0.2181368
22bb0 aa 20 0.0654500 -0.0000000 -0.1990601 0.2181368
22aa0 bb 20 0.0654500 -0.0000000 -0.1990601 0.2181368
22ba0 ba 20 0.0404323 -0.0000000 0.0179885 0.1702391
22ab0 ab 20 0.0404323 -0.0000000 0.0179885 0.1702391
22ba0 20 ba 0.0404323 -0.0000000 0.0179885 -0.1702391
22ab0 20 ab 0.0404323 -0.0000000 0.0179885 -0.1702391
22200 20 02 -0.0000000 -0.1197731 0.0000000 0.0000000
22200 02 20 -0.0000000 -0.1197731 0.0000000 -0.0000000
22ab0 20 02 -0.0975406 0.0000000 0.0276480 0.0893435
22ba0 20 02 0.0975406 -0.0000000 -0.0276480 -0.0893435
22ab0 02 20 -0.0975406 0.0000000 0.0276480 -0.0893435
22ba0 02 20 0.0975406 -0.0000000 -0.0276480 0.0893435
22200 ab ba 0.0000000 0.0849832 0.0000000 -0.0000000
22200 ba ab 0.0000000 0.0849832 0.0000000 -0.0000000
2a2b0 ba 20 0.0620559 -0.0000000 0.0093942 0.0348139
2b2a0 ab 20 0.0620559 -0.0000000 0.0093942 0.0348139
2b2a0 20 ab 0.0620559 -0.0000000 0.0093942 -0.0348139
2a2b0 20 ba 0.0620559 -0.0000000 0.0093942 -0.0348139
22000 22 20 -0.0000000 -0.0608621 0.0000000 0.0000000
22000 20 22 -0.0000000 -0.0608621 0.0000000 -0.0000000
2a2b0 20 02 0.0102630 -0.0000000 -0.0606104 0.0180404
2b2a0 20 02 -0.0102630 0.0000000 0.0606104 -0.0180404
2a2b0 02 20 0.0102630 -0.0000000 -0.0606104 -0.0180404
2b2a0 02 20 -0.0102630 0.0000000 0.0606104 0.0180404
22200 ba ba -0.0000000 -0.0591610 -0.0000000 0.0000000
22200 ab ab -0.0000000 -0.0591610 -0.0000000 0.0000000
22ab0 ba ab 0.0587327 -0.0000000 0.0034131 0.0226154
22ba0 ab ba -0.0587327 0.0000000 -0.0034131 -0.0226154
22ba0 ba ab -0.0587327 0.0000000 -0.0034131 0.0226154
22ab0 ab ba 0.0587327 -0.0000000 0.0034131 -0.0226154
2a0b0 22 20 -0.0270592 0.0000000 -0.0560130 0.0210481
2b0a0 22 20 0.0270592 -0.0000000 0.0560130 -0.0210481
2a0b0 20 22 -0.0270592 0.0000000 -0.0560130 -0.0210481
2b0a0 20 22 0.0270592 -0.0000000 0.0560130 0.0210481
22200 ba 20 -0.0000000 -0.0524438 0.0000000 -0.0000000
22200 ab 20 0.0000000 0.0524438 -0.0000000 0.0000000
22200 20 ba -0.0000000 -0.0524438 0.0000000 0.0000000
22200 20 ab 0.0000000 0.0524438 -0.0000000 -0.0000000
TOTAL ENERGIES -112.87983138 -112.83017493
-112.69925964
-112.62362093
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 4.82 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
2 4 0.33 700 1000 2100 2140
GEOM BASIS RHF MCSCF
PROGRAMS * TOTAL MULTI HF INT
CPU TIMES * 9.30 7.85 0.11 0.51
REAL TIME * 10.91 SEC
DISK USED * 21.07 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 3.20D-07
Number of optimized states: 4 Roots: 1 2 3 4
Number of reference states: 4 Roots: 1 2 3 4
Program parameters: NSTATE= 4 NSTATI= 4 NSTATR= 4 NCEPA =
-1 NOKOP = 0 ITRDM = 0 ITRANS= 0
IDIP =200 MAXIT = 30 MAXITI=*** MAXDAV=
12 MAXVI = 12 NOSING= 0 NOPAIR= 0
MXSHRF= 7 IKCPS = 0 IOPTGM= 2
IOPTOR= 0 REFOPT= 1 IAVDEN= 0 IDELCG= 1
IREST = 0 NATORB= 0 IPUNRF= 0 ISEP
= 0 OLDDEN= 0 NSTPRI= 1 GPSFLI= -1
CLUSTE= 0 CLOSED= 1 ILSTYP= 0 ITRLS
= 0 ICCSD = 0 LOCAL = 0 IBASO = 0
MP = 0 ITEDIS= 2 INCDIS= 1
MAXDIS= 6 ITYDIS= 1 BRUECK= 0 IBRSTR= 3
INCBRK= 1 TRIPLE= 0 ICCTYP= 1 IHPPD
= 0 ICCNEW= 0 I3EXT = -1 IDEB = 0
IDLEIG= 1 IDFTYP= 1 IMP3 = 0
IPROCS= 0 NOINT = 0 NOREF = 1 IMP2G = 0
IHINT = 0 IFDIA = 0 ISPARO= 1 JKSYM
= 0 CPHF = 0 MP2D = -1 DKINT = 0
NPKEX = 1 DRVK = 1 HLSTRA= 1
WIGNER= 1 DIIS_C= 1 MAXIT_= 50 MATEL = 0
SPDEG = 1 MEMCPH= 0 DISM = 1
KDCPMA= 5 IKDCP_= 0 IREDTH= 0 USECS = 0
IPROCC= 0 I3SAVE= 1 IKDCP = 1 USECI
= 0 OLDPAI= 0 IPROCI= 0 KEEPCL= 1
DISCON= 0 SHIFTE= 0 DIISIN= 0
MOLCAS= 0 MEM_PT= 0 RECORD= 0 RS2C = 0
KEXT = -1 CIPT2 = 0 DECP0S= 0 I4EXT =
-1 NATCOR= 0 RIMP2 = 0
Reference symmetry: 1 Singlet
Number of electrons: 14
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 871 conf 1436 CSFs
N elec internal: 2907 conf 5292 CSFs
N-1 el internal: 3139 conf 8820 CSFs
N-2 el internal: 2907 conf 12852 CSFs
Number of electrons in valence space: 10
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 2 ( 2 0 0 0 )
Number of active orbitals: 9 ( 5 2 2 0 )
Number of external orbitals: 63 ( 26 15 15 7 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state
averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -112.87983138
2 -112.83017493
3 -112.69925964
4 -112.62362093
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.94D-03
Number of N-2 electron functions: 304
Number of N-1 electron functions: 8820
Number of internal configurations: 1436
Number of singly external configurations: 140792
Number of doubly external configurations: 159772
Total number of contracted configurations: 302000
Total number of uncontracted configurations: 6522152
Diagonal Coupling coefficients finished. Storage: 949247
words, CPU-Time: 6.14 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 92749
words, CPU-time: 0.01 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY
CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -112.87983138
-0.00000000 -0.20036028 0.30D-01 0.19D-01 8.04
1 2 2 1.00000000 0.00000000 -112.83017493
-0.00000000 -0.26747626 0.51D-01 0.27D-01 8.04
1 3 3 1.00000000 0.00000000 -112.69925964
-0.00000000 -0.21182579 0.33D-01 0.20D-01 8.04
1 4 4 1.00000000 0.00000000 -112.62362093
-0.00000000 -0.22615325 0.39D-01 0.21D-01 8.04
2 1 2 1.04717226 -0.19770846 -113.07753985
-0.19770846 -0.00546569 0.11D-02 0.45D-03 45.60
2 2 1 1.06874402 -0.25143387 -113.08160880
-0.25143387 -0.00905669 0.15D-02 0.10D-02 45.60
2 3 3 1.05047214 -0.20710203 -112.90636167
-0.20710203 -0.00549865 0.11D-02 0.49D-03 45.60
2 4 4 1.05641336 -0.22002231 -112.84364324
-0.22002231 -0.00608840 0.11D-02 0.59D-03 45.60
3 1 2 1.04813979 -0.20244163 -113.08227302
-0.00473317 -0.00053025 0.12D-03 0.33D-04 82.84
3 2 1 1.07270741 -0.25949615 -113.08967108
-0.00806228 -0.00087084 0.20D-03 0.73D-04 82.84
3 3 3 1.05282826 -0.21209769 -112.91135733
-0.00499566 -0.00062342 0.15D-03 0.35D-04 82.84
3 4 4 1.06030773 -0.22593981 -112.84956074
-0.00591750 -0.00060849 0.17D-03 0.40D-04 82.84
4 1 2 1.04914927 -0.20287192 -113.08270330
-0.00043029 -0.00005817 0.12D-04 0.36D-05 119.97
4 2 1 1.07509223 -0.26019972 -113.09037465
-0.00070357 -0.00013327 0.34D-04 0.88D-05 119.97
4 3 3 1.05437090 -0.21260054 -112.91186018
-0.00050285 -0.00008549 0.20D-04 0.44D-05 119.97
4 4 4 1.06291985 -0.22650354 -112.85012447
-0.00056373 -0.00010032 0.30D-04 0.43D-05 119.97
5 1 2 1.04957136 -0.20292141 -113.08275280
-0.00004949 -0.00000795 0.20D-05 0.36D-06 157.14
5 2 1 1.07623220 -0.26030809 -113.09048302
-0.00010837 -0.00002101 0.53D-05 0.13D-05 157.14
5 3 3 1.05499238 -0.21267094 -112.91193058
-0.00007040 -0.00001254 0.32D-05 0.54D-06 157.14
5 4 4 1.06378095 -0.22658574 -112.85020668
-0.00008220 -0.00001700 0.47D-05 0.78D-06 157.14
6 1 2 1.04963742 -0.20292767 -113.08275905
-0.00000625 -0.00000123 0.31D-06 0.54D-07 194.25
6 2 1 1.07651895 -0.26032421 -113.09049914
-0.00001613 -0.00000419 0.12D-05 0.19D-06 194.25
6 3 3 1.05511408 -0.21268108 -112.91194072
-0.00001014 -0.00000248 0.67D-06 0.94D-07 194.25
6 4 4 1.06395830 -0.22660018 -112.85022112
-0.00001444 -0.00000273 0.78D-06 0.11D-06 194.25
7 1 2 1.04965353 -0.20292865 -113.08276003
-0.00000098 -0.00000022 0.54D-07 0.86D-08 231.33
7 2 1 1.07661974 -0.26032740 -113.09050233
-0.00000319 -0.00000083 0.24D-06 0.40D-07 231.33
7 3 3 1.05514994 -0.21268303 -112.91194267
-0.00000195 -0.00000051 0.14D-06 0.18D-07 231.33
7 4 4 1.06402439 -0.22660255 -112.85022348
-0.00000236 -0.00000060 0.19D-06 0.18D-07 231.33
8 1 2 1.04966077 -0.20292882 -113.08276020
-0.00000017 -0.00000004 0.11D-07 0.16D-08 268.36
8 2 1 1.07667085 -0.26032811 -113.09050304
-0.00000071 -0.00000020 0.61D-07 0.64D-08 268.36
8 3 3 1.05516981 -0.21268346 -112.91194310
-0.00000043 -0.00000011 0.32D-07 0.35D-08 268.36
8 4 4 1.06405964 -0.22660305 -112.85022399
-0.00000051 -0.00000013 0.39D-07 0.38D-08 268.36
9 1 2 1.04966426 -0.20292885 -113.08276024
-0.00000003 -0.00000001 0.23D-08 0.28D-09 305.50
9 2 1 1.07669048 -0.26032825 -113.09050318
-0.00000014 -0.00000005 0.18D-07 0.16D-08 305.50
9 3 3 1.05517847 -0.21268355 -112.91194319
-0.00000009 -0.00000003 0.94D-08 0.84D-09 305.50
9 4 4 1.06407357 -0.22660317 -112.85022411
-0.00000012 -0.00000004 0.10D-07 0.82D-09 305.50
10 1 2 1.04966424 -0.20292886 -113.08276024
-0.00000000 -0.00000001 0.21D-08 0.28D-09 337.33
10 2 1 1.07669915 -0.26032829 -113.09050322
-0.00000004 -0.00000001 0.47D-08 0.43D-09 337.33
10 3 3 1.05518216 -0.21268357 -112.91194321
-0.00000002 -0.00000001 0.25D-08 0.22D-09 337.33
10 4 4 1.06408615 -0.22660321 -112.85022415
-0.00000004 -0.00000001 0.17D-08 0.20D-09 337.33
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.6%
S 0.5% 7.0%
P 2.8% 45.6% 35.8%
Initialization: 1.9%
Other: 5.9%
Total CPU: 337.3 seconds
=====================================
Wavefunction saved on 6000.2
Reference coefficients greater than 0.0500000
=============================================
222002020 -0.0000000 0.9149531 0.0000000 -0.0000000
22/\02020 0.8858123 0.0000000 0.0743374 0.0000024
2/2\02020 0.0621557 0.0000000 0.7375407 -0.0000058
22/\020/\ 0.1306119 0.0000000 -0.1737184 -0.5413880
22/\0/\20 0.1306118 0.0000000 -0.1737202 0.5413856
22//020\\ 0.0924480 0.0000000 -0.3453417 -0.3683874
22//0\\20 0.0924482 0.0000000 -0.3453390 0.3683776
22/\02002 -0.1312427 -0.0000000 0.0455397 0.1304572
22/\00220 -0.1312427 -0.0000000 0.0455408 -0.1304548
22200/\/\ 0.0000000 -0.1306172 -0.0000000 -0.0000000
22/\0/\/\ -0.1229896 -0.0000000 -0.0257561 -0.0000049
222000220 0.0000000 -0.1110970 0.0000000 -0.0000000
222002002 0.0000000 -0.1110968 0.0000000 0.0000000
2/2\0/\20 -0.0853458 -0.0000000 -0.0223226 -0.0430223
2/2\020/\ -0.0853453 -0.0000000 -0.0223186 0.0430266
2/2\02002 0.0090386 0.0000000 -0.0806170 0.0197189
2/2\00220 0.0090388 0.0000000 -0.0806151 -0.0197199
2/0\02220 -0.0388508 -0.0000000 -0.0783380 0.0286699
2/0\02022 -0.0388507 -0.0000000 -0.0783371 -0.0286691
22//0/\\\ 0.0058426 0.0000000 0.0016780 0.0754082
220002220 0.0000000 -0.0650696 0.0000000 0.0000000
220002022 0.0000000 -0.0650695 0.0000000 -0.0000000
22/\0//\\ -0.0650402 -0.0000000 0.0631289 0.0000021
22/0\/\20 0.0000000 -0.0635766 -0.0000000 0.0000000
22/0\20/\ 0.0000000 -0.0635766 -0.0000000 0.0000000
2/2\0/\/\ -0.0077957 -0.0000000 -0.0616581 0.0000016
22//0\\/\ 0.0071557 0.0000000 0.0020539 -0.0560200
22200/\20 -0.0000000 0.0550423 -0.0000000 0.0000000
2220020/\ -0.0000000 0.0550420 -0.0000000 -0.0000000
220/\2020 0.0549827 0.0000000 -0.0420840 0.0000026
2/\/\2020 0.0301795 0.0000000 0.0544798 -0.0000011
2/2/0\\20 -0.0541152 -0.0000000 -0.0000349 -0.0435230
2/2/020\\ -0.0541152 -0.0000000 -0.0000363 0.0435288
22/\0/\02 0.0010893 -0.0000000 0.0508366 -0.0013397
22/\002/\ 0.0010894 -0.0000000 0.0508365 0.0013430
2/20\/\20 0.0000000 -0.0508333 0.0000000 -0.0000000
2/20\20/\ 0.0000000 -0.0508333 0.0000000 0.0000000
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22\002020 9.1 -0.0000000 0.0686325 -0.0000000 -0.0000000
22\/020\0 4.3 -0.0137858 -0.0000000 0.0148162 0.0501872
22\/0\020 4.2 -0.0137850 -0.0000000 0.0148163 -0.0501859
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 0.97445256 (fixed) 0.97605615
(relaxed) 0.97574102 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00329396 -0.00000000 -0.00063479
Singles 0.02891942 -0.08575926 -0.08700607
Pairs 0.02090840 -0.11716952 -0.11528799
Total 1.05312179 -0.20292878 -0.20292886
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -112.87983138
Nuclear energy 19.86894812
Kinetic energy 112.38816642
One electron energy -187.70999735
Two electron energy 54.75828899
Virial quotient -1.00618031
Correlation energy -0.20292886
!MRCI STATE 2.1 Energy -113.082760239414
!MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000
-1.04726826
Dipole moment /Debye 0.00000000 0.00000000
-2.66171606
Cluster corrected energies -113.09354018 (Davidson, fixed
reference)
Cluster corrected energies -113.09283855 (Davidson, relaxed
reference)
Cluster corrected energies -113.09297615 (Davidson, rotated
reference)
Cluster corrected energies -113.09166383 (Pople, fixed reference)
Cluster corrected energies -113.09106704 (Pople, relaxed
reference)
Cluster corrected energies -113.09118389 (Pople, rotated
reference)
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 0.96307168 (fixed) 0.96372431
(relaxed) 0.96307168 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00135576 -0.00000000 -0.00032743
Singles 0.04767707 -0.11232339 -0.11569491
Pairs 0.02912606 -0.14800483 -0.14430596
Total 1.07815890 -0.26032822 -0.26032829
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -112.83017493
Nuclear energy 19.86894812
Kinetic energy 112.63882134
One electron energy -192.52969034
Two electron energy 59.57023899
Virial quotient -1.00401000
Correlation energy -0.26032829
!MRCI STATE 1.1 Energy -113.090503223357
!MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000
20.82677660
Dipole moment /Debye 0.00000000 0.00000000
52.93291888
Cluster corrected energies -113.11085020 (Davidson, fixed
reference)
Cluster corrected energies -113.11047018 (Davidson, relaxed
reference)
Cluster corrected energies -113.11085020 (Davidson, rotated
reference)
Cluster corrected energies -113.10756337 (Pople, fixed reference)
Cluster corrected energies -113.10723006 (Pople, relaxed
reference)
Cluster corrected energies -113.10756337 (Pople, rotated
reference)
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 0.97128200 (fixed) 0.97350073
(relaxed) 0.97273997 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00457388 -0.00000000 -0.00091797
Singles 0.03405309 -0.09473182 -0.09620202
Pairs 0.02138146 -0.11795148 -0.11556357
Total 1.06000844 -0.21268330 -0.21268357
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -112.69925964
Nuclear energy 19.86894812
Kinetic energy 112.55221700
One electron energy -187.26123047
Two electron energy 54.48033914
Virial quotient -1.00319608
Correlation energy -0.21268357
!MRCI STATE 3.1 Energy -112.911943210131
!MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000
-0.26401919
Dipole moment /Debye 0.00000000 0.00000000
-0.67102588
Cluster corrected energies -112.92470602 (Davidson, fixed
reference)
Cluster corrected energies -112.92367955 (Davidson, relaxed
reference)
Cluster corrected energies -112.92403071 (Davidson, rotated
reference)
Cluster corrected energies -112.92252825 (Pople, fixed reference)
Cluster corrected energies -112.92164874 (Pople, relaxed
reference)
Cluster corrected energies -112.92194906 (Pople, rotated
reference)
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 0.96899960 (fixed) 0.96941917
(relaxed) 0.96899960 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00086618 -0.00000000 -0.00018444
Singles 0.04168025 -0.10342817 -0.10598239
Pairs 0.02246141 -0.12317489 -0.12043639
Total 1.06500784 -0.22660306 -0.22660321
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -112.62362093
Nuclear energy 19.86894812
Kinetic energy 112.85392066
One electron energy -187.59592812
Two electron energy 54.87675584
Virial quotient -0.99996725
Correlation energy -0.22660321
!MRCI STATE 4.1 Energy -112.850224149305
!MRCI STATE 4.1 Dipole moment 0.00000000 0.00000000
-1.02436914
Dipole moment /Debye 0.00000000 0.00000000
-2.60351611
Cluster corrected energies -112.86495513 (Davidson, fixed
reference)
Cluster corrected energies -112.86474628 (Davidson, relaxed
reference)
Cluster corrected energies -112.86495513 (Davidson, rotated
reference)
Cluster corrected energies -112.86247829 (Pople, fixed reference)
Cluster corrected energies -112.86229786 (Pople, relaxed
reference)
Cluster corrected energies -112.86247829 (Pople, rotated
reference)
!MRCI trans <1.1|DMZ|2.1> -0.000000186941 au =
-0.000000475126 Debye
!MRCI trans <3.1|DMZ|2.1> 0.244229056357 au =
0.620727685056 Debye
!MRCI trans <4.1|DMZ|2.1> -0.000008508182 au =
-0.000021624225 Debye
!MRCI trans <4.1|DMZ|3.1> -0.000000447307 au =
-0.000001136866 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 4.82 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
2 5 10.41 700 1000 2100 2140
6000
GEOM BASIS RHF MCSCF
MRCI
PROGRAMS * TOTAL CI MULTI HF INT
CPU TIMES * 358.15 348.83 7.85 0.11 0.51
REAL TIME * 364.55 SEC
DISK USED * 117.98 MB
**********************************************************************************************************************************
*** Displaced geometries
SETTING R(1) =
7.00000000
SETTING R(2) =
6.00000000
SETTING R(3) =
5.80000000
SETTING R(4) =
5.60000000
SETTING R(5) =
5.40000000
SETTING R(6) =
5.20000000
SETTING R(7) =
5.00000000
SETTING R(8) =
4.80000000
SETTING R(9) =
4.60000000
SETTING R(10) =
4.40000000
SETTING R(11) =
4.20000000
SETTING R(12) =
4.10000000
SETTING R(13) =
4.00000000
SETTING R(14) =
3.90000000
SETTING R(15) =
3.80000000
SETTING R(16) =
3.70000000
SETTING R(17) =
3.60000000
SETTING R(18) =
3.50000000
SETTING R(19) =
3.40000000
SETTING R(20) =
3.30000000
SETTING R(21) =
3.20000000
SETTING R(22) =
3.10000000
SETTING R(23) =
3.00000000
SETTING R(24) =
2.90000000
SETTING R(25) =
2.80000000
SETTING R(26) =
2.70000000
SETTING R(27) =
2.60000000
SETTING R(28) =
2.50000000
SETTING R(29) =
2.40000000
SETTING R(30) =
2.30000000
SETTING R(31) =
2.20000000
SETTING R(32) =
2.10000000
SETTING R(33) =
2.00000000
SETTING R(34) =
1.80000000
SETTING R(35) = 1.40000000
......
......
......
DO I = 16.00000000
TRUNCATING FILE 2 BEFORE RECORD 6101
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 6.67 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 31.19 700 1000 2100 2140
6000 3140 6100 7000 7100
GEOM BASIS RHF MCSCF
MRCI MCSCF MRCI MRCI MRCI
PROGRAMS * TOTAL DATA DDR CI CI
CI MULTI INT DATA DDR CI
CPU TIMES * 8728.66 0.00 0.02 29.21 30.97
612.62 3.72 0.92 0.00 0.03 27.51
REAL TIME * 9438.05 SEC
DISK USED * 144.34 MB
**********************************************************************************************************************************
SETTING RHAU =
3.70000000
SETTING CONV =
0.52917725
SETTING RH =
1.95795583
SETTING RC =
-0.75596674
SETTING RO =
0.56697638
SETTING GEOMTYP = XYZ
Recomputing integrals since geometry changed
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 H 1.00 0.000000000 0.000000000 3.700000287
2 C 6.00 0.000000000 0.000000000 -1.428570111
3 O 8.00 0.000000000 0.000000000 1.071430083
Bond lengths in Bohr (Angstrom)
2-3 2.500000194
(1.322943125)
NUCLEAR CHARGE: 15
NUMBER OF PRIMITIVE AOS: 111
NUMBER OF SYMMETRY AOS: 100
NUMBER OF CONTRACTIONS: 74 ( 33A1 + 17B1 + 17B2 + 7A2
)
NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2
)
NUMBER OF VALENCE ORBITALS: 9 ( 5A1 + 2B1 + 2B2 + 0A2
)
NUCLEAR REPULSION ENERGY 23.41339486
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1
2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2
Eigenvalues of metric
1 0.277E-02 0.619E-02 0.799E-02 0.171E-01 0.308E-01 0.385E-01
0.445E-01 0.104E+00
2 0.355E-01 0.472E-01 0.101E+00 0.189E+00 0.340E+00 0.440E+00
0.466E+00 0.577E+00
3 0.355E-01 0.472E-01 0.101E+00 0.189E+00 0.340E+00 0.440E+00
0.466E+00 0.577E+00
4 0.387E+00 0.512E+00 0.798E+00 0.994E+00 0.116E+01 0.141E+01
0.174E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
5.243 MB (compressed) written to integral file ( 49.6%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1039939. BUFFER LENGTH:
32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1039939 RECORD LENGTH:
524288
Memory used in sort: 1.60 MW
SORT1 READ 1288804. AND WROTE 846616. INTEGRALS IN 3 RECORDS.
CPU TIME: 0.08 SEC, REAL TIME: 0.08 SEC
SORT2 READ 846616. AND WROTE 1039939. INTEGRALS IN 20 RECORDS.
CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC
FILE SIZES: FILE 1: 6.7 MBYTE, FILE 4: 12.6 MBYTE, TOTAL:
19.3 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 5.42 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER
2 9 31.19 700 1000 2100 2140
6000 3140 6100 7000 7100
GEOM BASIS RHF MCSCF
MRCI MCSCF MRCI MRCI MRCI
PROGRAMS * TOTAL INT DATA DDR CI
CI CI MULTI INT DATA DDR
CPU TIMES * 8729.55 0.85 0.00 0.02 29.21
30.97 612.62 3.72 0.92 0.00 0.03
REAL TIME * 9439.15 SEC
DISK USED * 144.34 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J.
Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 2 ( 2 0 0 0 )
Number of active orbitals: 9 ( 5 2 2 0 )
Number of external orbitals: 63 ( 26 15 15 7 )
State symmetry 1
Number of electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 4
Number of CSFs: 1436 (4076 determinants, 15876 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state
averaged)
Diabatic orbitals read from record 2140.2 Type=MCSCF/NATURAL (state
averaged)
Wavefunction dump at record 3140.2
Convergence thresholds 0.10E-01 (gradient) 0.32E-06 (energy) 0.10E-02
(step length)
Weight factors for state symmetry 1: 0.25000 0.25000 0.25000
0.25000
Number of orbital rotations: 252 ( 10 Core/Active 52
Core/Virtual 0 Active/Active 190 Active/Virtual)
Total number of variables: 16556
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 35 31 0 -112.73191052 -112.74758332 -0.01567280
0.22162067 0.00004072 0.00144839 0.11D+00 1.27
2 25 32 0 -112.74748456 -112.74748762 -0.00000306
0.00295928 0.00000090 0.00006463 0.21D-02 2.62
3 25 15 0 -112.74748762 -112.74748762 -0.00000000
0.00000761 0.00000025 0.00000748 0.20D-04 3.16
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.20D-05
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -112.988236009203
Nuclear energy 23.41339486
Kinetic energy 112.41575449
One electron energy -195.96829015
Two electron energy 59.56665928
Virial ratio 2.00509254
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000
1.57686051
Dipole moment /Debye 0.00000000 0.00000000
4.00771713
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -112.762647302110
Nuclear energy 23.41339486
Kinetic energy 111.96993470
One electron energy -194.41043387
Two electron energy 58.23439171
Virial ratio 2.00707969
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000
-0.95612591
Dipole moment /Debye 0.00000000 0.00000000
-2.43007049
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -112.705636104038
Nuclear energy 23.41339486
Kinetic energy 113.19501916
One electron energy -195.70077997
Two electron energy 59.58174900
Virial ratio 1.99567664
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000
1.81453180
Dipole moment /Debye 0.00000000 0.00000000
4.61177773
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -112.533431078449
Nuclear energy 23.41339486
Kinetic energy 112.80520612
One electron energy -194.21281620
Two electron energy 58.26599026
Virial ratio 1.99759076
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000
-0.30896906
Dipole moment /Debye 0.00000000 0.00000000
-0.78526958
State-averaged charge density matrix saved on record 3140.2 (density set
1)
!MCSCF expec <1.1|DMZ|1.1> 1.576860509346 au =
4.007717133343 Debye
!MCSCF trans <2.1|DMZ|1.1> -1.130724897900 au =
-2.873827786004 Debye
!MCSCF expec <2.1|DMZ|2.1> -0.956125911251 au =
-2.430070493518 Debye
!MCSCF expec <3.1|DMZ|3.1> 1.814531800426 au =
4.611777733328 Debye
!MCSCF trans <4.1|DMZ|1.1> 1.185129473071 au =
3.012101366167 Debye
!MCSCF trans <4.1|DMZ|2.1> -0.203215306215 au =
-0.516487957969 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.308969058051 au =
-0.785269578561 Debye
Generating diabatic active orbitals
Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged)
CENTER 1 DISPLACED BY 0.000000 0.000000 17.300001
Using overlap matrix of displaced geometries
Transforming all active orbitals using Jacobi rotations
Diagonal elements of S(R+DR|R) for symmetry 1: 0.9999
0.9989 0.9995 0.0000 0.9997
Diagonal elements of S(R+DR|R) for symmetry 2: 0.9999
0.9993
Diagonal elements of S(R+DR|R) for symmetry 3: 0.9999
0.9993
DIABATIC ORBITALS
=================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2pz 1
2pz 1 3d0 1 3d2+ 2 1s 2 1s 2 1s
2 1s 2 2pz 2 2pz 2 2pz 2
3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+
3 1s 3 1s 3 1s 3 1s 3
2pz 3 2pz 3 2pz 3 3d0 3 3d2+ 3 3d0
3 3d2+ 3 4f0 3 4f2+
1.1 2.00000 -21.073736 -0.001197 0.000972 0.000273 -0.000076
-0.000402 0.000246 -0.000000 0.000744 0.001526 -0.000694
-0.001009 -0.000632 0.001464 -0.000145
0.000399 0.000000 0.000560 -0.000000 0.000281 0.000000
0.999190 -0.006822 0.000984 0.000482
-0.002662 0.002597 0.000396 0.000153 -0.000000 -0.000987
-0.000000 0.000075 -0.000000
2.1 2.00000 -11.731197 -0.000270 0.001557 0.000447 0.000058
-0.000784 0.000098 -0.000000 0.999339 -0.005595 0.000748
-0.000307 0.004756 -0.004717 -0.002093
0.000395 0.000000 -0.000738 0.000000 0.000033 0.000000
0.000004 -0.001925 0.000122 0.001797
0.001764 -0.000156 -0.002809 0.000039 -0.000000 -0.000424
-0.000000 0.000164 -0.000000
3.1 1.98481 -1.772875 0.038529 -0.023750 -0.026718 -0.003580
0.000674 0.001608 -0.000000 -0.009395 0.275972 0.001498
-0.102277 0.249253 -0.024121 -0.083134
0.017274 -0.000000 0.018436 -0.000000 0.006491 -0.000000
0.005933 0.912296 -0.004896 -0.079072
-0.152004 0.000580 0.045574 0.005517 0.000000 0.018482
-0.000000 -0.003410 0.000000
4.1 1.86807 -1.143729 0.117440 -0.046016 -0.079366 -0.009107
-0.019343 0.003950 0.000000 -0.008702 -0.715385 -0.007789
0.151279 -0.200112 0.015059 0.066233
-0.008018 -0.000000 -0.006572 -0.000000 -0.001369 -0.000000
0.010063 0.432605 0.004425 0.083716
0.644675 0.004110 -0.090501 -0.007697 -0.000000 -0.016474
-0.000000 0.006584 -0.000000
5.1 1.48146 -0.762849 0.064236 -0.014828 -0.044823 -0.004593
-0.019845 0.002225 0.000000 0.016722 0.720236 0.005415
0.016680 -0.675560 0.019200 0.149208
-0.016953 -0.000000 -0.028484 -0.000000 -0.004811 0.000000
0.000935 0.007193 0.001752 0.036316
0.463691 0.003151 -0.060701 -0.004348 -0.000000 -0.005057
0.000000 0.004217 -0.000000
6.1 0.57744 -0.305329 1.067396 0.075053 -0.025020 0.001733
-0.018961 0.001059 -0.000000 -0.004015 -0.003068 -0.000998
-0.029983 0.038205 -0.013055 -0.011248
0.002600 -0.000000 -0.013402 -0.000000 -0.003339 -0.000000
-0.006662 -0.221218 -0.005382 -0.123206
-0.316422 0.002391 0.026590 0.007370 0.000000 0.021238
0.000000 0.000483 0.000000
7.1 0.05365 0.311973 -0.005845 0.018989 0.002437 0.001547
-0.010490 0.005967 -0.000000 -0.061689 -0.704816 -0.016989
0.214397 -1.143549 -0.007261 0.305242
0.009275 -0.000000 -0.015178 -0.000000 -0.001202 0.000000
0.040656 0.538547 0.036018 0.012685
-1.056743 0.044716 0.313905 -0.013653 0.000000 -0.049575
0.000000 0.005057 0.000000
1 2px 1 2px 1 3d1+ 2 2px 2
2px 2 2px 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+
3 2px 3 2px 3 2px 3 3d1+ 3
3d1+ 3 4f1+ 3 4f3+
1.2 1.70357 -0.877887 0.002720 0.005178 -0.003410 0.457694
-0.001366 -0.089057 0.019262 0.033865 0.009901 -0.000225
0.843021 0.010454 -0.046476 -0.006633
-0.018813 0.005970 0.000057
2.2 0.31371 -0.253497 -0.001194 -0.008005 0.002680 1.022031
0.015176 -0.144865 0.001887 0.024083 -0.001033 0.000401
-0.646144 -0.001881 0.069810 -0.005408
-0.018451 0.001406 0.001297
1 2py 1 2py 1 3d1- 2 2py 2
2py 2 2py 2 3d1- 2 3d1- 2 4f1- 2 4f3-
3 2py 3 2py 3 2py 3 3d1- 3
3d1- 3 4f1- 3 4f3-
1.3 1.70357 -0.877887 0.002720 0.005178 -0.003410 0.457694
-0.001366 -0.089057 0.019262 0.033865 0.009901 0.000225
0.843021 0.010454 -0.046476 -0.006633
-0.018813 0.005970 -0.000057
2.3 0.31371 -0.253497 -0.001194 -0.008005 0.002680 1.022031
0.015176 -0.144865 0.001887 0.024083 -0.001033 -0.000401
-0.646144 -0.001881 0.069810 -0.005408
-0.018451 0.001406 -0.001297
Total charge: 1.000000000000
Diabatic orbital dump (state averaged) at molpro section 3140.2
(Orbital set 2)
CI vector
=========
22200 20 20 0.8247504 -0.2712934 0.0000000 0.0000000
22ba0 20 20 -0.2537402 -0.5406696 -0.0000000 0.0000000
22ab0 20 20 0.2537402 0.5406696 0.0000000 -0.0000000
22200 ba 20 0.0228131 -0.0406403 0.3828759 -0.1004171
22200 ab 20 -0.0228131 0.0406403 -0.3828759 0.1004171
22200 20 ba 0.0228131 -0.0406403 -0.3828759 0.1004171
22200 20 ab -0.0228131 0.0406403 0.3828759 -0.1004171
22ba0 20 ab -0.0060799 -0.1381536 -0.1443588 -0.3366183
22ab0 20 ba -0.0060799 -0.1381536 -0.1443588 -0.3366183
22ba0 ab 20 -0.0060799 -0.1381536 0.1443588 0.3366183
22ab0 ba 20 -0.0060799 -0.1381536 0.1443588 0.3366183
22bb0 20 aa 0.0014099 0.0976906 0.0058326 0.2895047
22aa0 20 bb 0.0014099 0.0976906 0.0058326 0.2895047
22bb0 aa 20 0.0014099 0.0976906 -0.0058326 -0.2895047
22aa0 bb 20 0.0014099 0.0976906 -0.0058326 -0.2895047
22200 20 02 -0.0866599 0.0112231 -0.2077012 0.0685081
22200 02 20 -0.0866599 0.0112231 0.2077012 -0.0685081
2b2a0 20 20 -0.1928696 0.1912567 -0.0000000 0.0000000
2a2b0 20 20 0.1928696 -0.1912567 0.0000000 -0.0000000
22ba0 ba 20 0.0046700 0.0404630 -0.1385262 -0.0471136
22ab0 ab 20 0.0046700 0.0404630 -0.1385262 -0.0471136
22ba0 20 ba 0.0046700 0.0404630 0.1385262 0.0471136
22ab0 20 ab 0.0046700 0.0404630 0.1385262 0.0471136
22ba0 20 02 0.0315258 0.0966894 0.0653001 0.0547608
22ab0 20 02 -0.0315258 -0.0966894 -0.0653001 -0.0547608
22ba0 02 20 0.0315258 0.0966894 -0.0653001 -0.0547608
22ab0 02 20 -0.0315258 -0.0966894 0.0653001 0.0547608
2b2a0 ab 20 0.0338271 0.0428262 0.0703211 -0.0908594
2a2b0 ba 20 0.0338271 0.0428262 0.0703211 -0.0908594
2b2a0 20 ab 0.0338271 0.0428262 -0.0703211 0.0908594
2a2b0 20 ba 0.0338271 0.0428262 -0.0703211 0.0908594
2b2a0 ba 20 -0.0178925 -0.0115597 -0.0861148 0.0729218
2a2b0 ab 20 -0.0178925 -0.0115597 -0.0861148 0.0729218
2b2a0 20 ba -0.0178925 -0.0115597 0.0861148 -0.0729218
2a2b0 20 ab -0.0178925 -0.0115597 0.0861148 -0.0729218
22b0a 20 20 0.0557906 0.0854029 0.0000000 -0.0000000
22a0b 20 20 -0.0557906 -0.0854029 -0.0000000 0.0000000
22000 22 20 -0.0647681 0.0230650 -0.0643760 0.0277991
22000 20 22 -0.0647681 0.0230650 0.0643760 -0.0277991
22200 ba ab 0.0647280 -0.0114470 -0.0000000 0.0000000
22200 ab ba 0.0647280 -0.0114470 -0.0000000 0.0000000
2a2b0 20 02 -0.0142708 0.0280956 -0.0618514 0.0293518
2b2a0 20 02 0.0142708 -0.0280956 0.0618514 -0.0293518
2b2a0 02 20 0.0142708 -0.0280956 -0.0618514 0.0293518
2a2b0 02 20 -0.0142708 0.0280956 0.0618514 -0.0293518
22ab0 ba ab 0.0222298 0.0539818 0.0001593 -0.0331694
22ba0 ab ba -0.0222298 -0.0539818 -0.0001593 0.0331694
22ab0 ab ba 0.0222298 0.0539818 -0.0001593 0.0331694
22ba0 ba ab -0.0222298 -0.0539818 0.0001593 -0.0331694
22bb0 aa ba -0.0014877 -0.0040179 -0.0001154 -0.0528184
22aa0 bb ab 0.0014877 0.0040179 0.0001154 0.0528184
22bb0 ba aa -0.0014877 -0.0040179 0.0001154 0.0528184
22aa0 ab bb 0.0014877 0.0040179 -0.0001154 -0.0528184
22b0a ab 20 0.0254721 0.0034284 -0.0512886 -0.0427528
22a0b ba 20 0.0254721 0.0034284 -0.0512886 -0.0427528
22b0a 20 ab 0.0254721 0.0034284 0.0512886 0.0427528
22a0b 20 ba 0.0254721 0.0034284 0.0512886 0.0427528
TOTAL ENERGIES -112.98823601 -112.76264730
-112.70563610
-112.51723523
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 6.68 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 31.19 700 1000 2100 2140
6000 3140 6100 7000 7100
GEOM BASIS RHF MCSCF
MRCI MCSCF MRCI MRCI MRCI
PROGRAMS * TOTAL MULTI INT DATA DDR
CI CI CI MULTI INT DATA
CPU TIMES * 8733.59 4.05 0.85 0.00 0.02
29.21 30.97 612.62 3.72 0.92 0.00
REAL TIME * 9443.52 SEC
DISK USED * 144.34 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 3.20D-07
Number of optimized states: 4 Roots: 1 2 3 4
Number of reference states: 4 Roots: 1 2 3 4
Program parameters: NSTATE= 4 NSTATI= 10 NSTATR= 4 NCEPA =
-1 NOKOP = 0 ITRDM = 0 ITRANS= 0
IDIP =200 MAXIT = 30 MAXITI=*** MAXDAV=
12 MAXVI = 30 NOSING= 0 NOPAIR= 0
MXSHRF= 7 IKCPS = 0 IOPTGM= 2
IOPTOR= 0 REFOPT= 1 IAVDEN= 0 IDELCG= 1
IREST = 0 NATORB= 0 IPUNRF= 0 ISEP
= 0 OLDDEN= 0 NSTPRI= 1 GPSFLI= -1
CLUSTE= 0 CLOSED= 1 ILSTYP= 0 ITRLS
= 0 ICCSD = 0 LOCAL = 0 IBASO = 0
MP = 0 ITEDIS= 2 INCDIS= 1
MAXDIS= 6 ITYDIS= 1 BRUECK= 0 IBRSTR= 3
INCBRK= 1 TRIPLE= 0 ICCTYP= 1 IHPPD
= 0 ICCNEW= 0 I3EXT = -1 IDEB = 0
IDLEIG= 1 IDFTYP= 1 IMP3 = 0
IPROCS= 0 NOINT = 0 NOREF = 1 IMP2G = 0
IHINT = 0 IFDIA = 0 ISPARO= 1 JKSYM
= 0 CPHF = 0 MP2D = -1 DKINT = 0
NPKEX = 1 DRVK = 1 HLSTRA= 1
WIGNER= 1 DIIS_C= 1 MAXIT_= 50 MATEL = 0
SPDEG = 1 MEMCPH= 0 DISM = 1
KDCPMA= 5 IKDCP_= 0 IREDTH= 0 USECS = 0
IPROCC= 0 I3SAVE= 1 IKDCP = 1 USECI
= 0 OLDPAI= 0 IPROCI= 0 KEEPCL= 1
DISCON= 0 SHIFTE= 0 DIISIN= 0
MOLCAS= 0 MEM_PT= 0 RECORD= 0 RS2C = 0
KEXT = -1 CIPT2 = 0 DECP0S= 0 I4EXT =
-1 NATCOR= 0 RIMP2 = 0
Reference symmetry: 1 Singlet
Number of electrons: 14
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 871 conf 1436 CSFs
N elec internal: 2907 conf 5292 CSFs
N-1 el internal: 3139 conf 8820 CSFs
N-2 el internal: 2907 conf 12852 CSFs
Number of electrons in valence space: 10
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 2 ( 2 0 0 0 )
Number of active orbitals: 9 ( 5 2 2 0 )
Number of external orbitals: 63 ( 26 15 15 7 )
Molecular orbitals read from record 3140.2 Type=MCSCF/DIABATIC (state
averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -112.98823601
2 -112.76264730
3 -112.70563610
4 -112.53343108
5 -112.51723523
6 -112.51425176
7 -112.43452211
8 -112.42207098
9 -112.37116019
10 -112.36602720
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03
Number of N-2 electron functions: 324
Number of N-1 electron functions: 8820
Number of internal configurations: 1436
Number of singly external configurations: 140792
Number of doubly external configurations: 170908
Total number of contracted configurations: 313136
Total number of uncontracted configurations: 6522152
Diagonal Coupling coefficients finished. Storage: 952399
words, CPU-Time: 6.76 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 94869
words, CPU-time: 0.01 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY
CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -112.98823601
-0.00000000 -0.23413040 0.37D-01 0.21D-01 10.96
1 2 2 1.00000000 0.00000000 -112.76264730
0.00000000 -0.21263100 0.33D-01 0.20D-01 10.96
1 3 3 1.00000000 0.00000000 -112.70563610
-0.00000000 -0.24611771 0.40D-01 0.23D-01 10.96
1 4 4 1.00000000 0.00000000 -112.53343108
-0.00000000 -0.23765699 0.44D-01 0.22D-01 10.96
2 1 1 1.05745615 -0.23366509 -113.22190110
-0.23366509 -0.00827442 0.14D-02 0.77D-03 54.41
2 2 2 1.05211196 -0.21225819 -112.97490549
-0.21225819 -0.00637699 0.11D-02 0.60D-03 54.41
2 3 3 1.06294530 -0.24607014 -112.95170625
-0.24607014 -0.00751757 0.12D-02 0.74D-03 54.41
2 4 4 1.06090641 -0.22943249 -112.76286357
-0.22943249 -0.00729721 0.15D-02 0.67D-03 54.41
3 1 1 1.06102619 -0.24147502 -113.22971103
-0.00780993 -0.00086622 0.17D-03 0.62D-04 98.83
3 2 2 1.05476694 -0.21830166 -112.98094896
-0.00604347 -0.00074233 0.19D-03 0.47D-04 98.83
3 3 3 1.06979941 -0.25397835 -112.95961445
-0.00790821 -0.00095945 0.27D-03 0.59D-04 98.83
3 4 4 1.06453421 -0.23639150 -112.76982258
-0.00695901 -0.00126717 0.45D-03 0.62D-04 98.83
4 1 1 1.06297605 -0.24220382 -113.23043983
-0.00072879 -0.00014613 0.30D-04 0.88D-05 144.77
4 2 2 1.05702057 -0.21899688 -112.98164419
-0.00069523 -0.00012940 0.33D-04 0.69D-05 144.77
4 3 3 1.07350538 -0.25484143 -112.96047753
-0.00086308 -0.00020439 0.58D-04 0.90D-05 144.77
4 4 4 1.06864949 -0.23768208 -112.77111315
-0.00129057 -0.00068601 0.21D-03 0.32D-04 144.77
5 1 1 1.06379145 -0.24232104 -113.23055705
-0.00011722 -0.00002227 0.45D-05 0.13D-05 191.49
5 2 2 1.05793944 -0.21911737 -112.98176467
-0.00012048 -0.00002726 0.70D-05 0.14D-05 191.49
5 3 3 1.07484427 -0.25500802 -112.96064413
-0.00016659 -0.00003365 0.87D-05 0.16D-05 191.49
5 4 4 1.07299466 -0.23872670 -112.77215778
-0.00104462 -0.00100643 0.28D-03 0.47D-04 191.49
6 1 1 1.06395707 -0.24233787 -113.23057388
-0.00001684 -0.00000449 0.99D-06 0.24D-06 236.09
6 2 2 1.05809419 -0.21914019 -112.98178749
-0.00002282 -0.00000595 0.16D-05 0.28D-06 236.09
6 3 3 1.07515839 -0.25503814 -112.96067424
-0.00003012 -0.00000641 0.18D-05 0.26D-06 236.09
6 4 4 1.07389557 -0.23996375 -112.77339483
-0.00123705 -0.00106354 0.32D-03 0.35D-04 236.09
7 1 1 1.06401586 -0.24234122 -113.23057723
-0.00000334 -0.00000091 0.18D-06 0.56D-07 279.88
7 2 2 1.05816921 -0.21914507 -112.98179237
-0.00000488 -0.00000146 0.41D-06 0.62D-07 279.88
7 3 3 1.07531803 -0.25504394 -112.96068004
-0.00000580 -0.00000159 0.49D-06 0.50D-07 279.88
7 4 4 1.07514780 -0.24099587 -112.77442695
-0.00103212 -0.00084798 0.25D-03 0.28D-04 279.88
8 1 1 1.06405077 -0.24234197 -113.23057798
-0.00000076 -0.00000021 0.46D-07 0.11D-07 323.95
8 2 2 1.05822435 -0.21914630 -112.98179360
-0.00000123 -0.00000041 0.11D-06 0.16D-07 323.95
8 3 3 1.07539479 -0.25504517 -112.96068128
-0.00000124 -0.00000040 0.12D-06 0.11D-07 323.95
8 4 4 1.07744925 -0.24197217 -112.77540325
-0.00097630 -0.00112460 0.35D-03 0.31D-04 323.95
9 1 1 1.06406406 -0.24234213 -113.23057814
-0.00000015 -0.00000006 0.14D-07 0.30D-08 367.71
9 2 2 1.05825150 -0.21914663 -112.98179394
-0.00000033 -0.00000011 0.31D-07 0.43D-08 367.71
9 3 3 1.07543354 -0.25504549 -112.96068159
-0.00000031 -0.00000010 0.27D-07 0.30D-08 367.71
9 4 4 1.07975205 -0.24305134 -112.77648242
-0.00107917 -0.00114767 0.34D-03 0.27D-04 367.71
10 1 1 1.06407004 -0.24234217 -113.23057818
-0.00000004 -0.00000002 0.33D-08 0.86D-09 411.58
10 2 2 1.05826416 -0.21914672 -112.98179402
-0.00000009 -0.00000003 0.98D-08 0.13D-08 411.58
10 3 3 1.07545226 -0.25504557 -112.96068167
-0.00000008 -0.00000003 0.83D-08 0.73D-09 411.58
10 4 4 1.08171370 -0.24403289 -112.77746397
-0.00098155 -0.00087400 0.25D-03 0.26D-04 411.58
11 1 1 1.06407051 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.31D-08 0.76D-09 442.76
11 2 2 1.05827195 -0.21914675 -112.98179405
-0.00000003 -0.00000001 0.27D-08 0.38D-09 442.76
11 3 3 1.07545226 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.83D-08 0.73D-09 442.76
11 4 5 1.07854292 -0.22657014 -112.76000122
0.01746275 -0.01414778 0.37D-02 0.30D-03 442.76
12 1 1 1.06407044 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.30D-08 0.76D-09 467.64
12 2 2 1.05827230 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.25D-08 0.37D-09 467.64
12 3 3 1.07545227 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.83D-08 0.73D-09 467.64
12 4 5 1.07296910 -0.23328621 -112.76671729
-0.00671607 -0.00054637 0.13D-03 0.26D-04 467.64
13 1 1 1.06407064 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.30D-08 0.74D-09 492.53
13 2 2 1.05827239 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.25D-08 0.37D-09 492.53
13 3 3 1.07545225 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.82D-08 0.73D-09 492.53
13 4 4 1.07277579 -0.23366155 -112.76709263
-0.00037534 -0.00004832 0.12D-04 0.23D-05 492.53
14 1 1 1.06407127 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.29D-08 0.71D-09 517.38
14 2 2 1.05827327 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.24D-08 0.35D-09 517.38
14 3 3 1.07545231 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 517.38
14 4 4 1.07287713 -0.23369917 -112.76713025
-0.00003762 -0.00001247 0.35D-05 0.55D-06 517.38
15 1 1 1.06407169 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.29D-08 0.68D-09 542.79
15 2 2 1.05827383 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.21D-08 0.36D-09 542.79
15 3 3 1.07545233 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 542.79
15 4 4 1.07308050 -0.23371197 -112.76714305
-0.00001280 -0.00000707 0.18D-05 0.24D-06 542.79
16 1 1 1.06407189 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.28D-08 0.66D-09 568.80
16 2 2 1.05827364 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.20D-08 0.36D-09 568.80
16 3 3 1.07545233 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 568.80
16 4 4 1.07362448 -0.23372540 -112.76715648
-0.00001343 -0.00001728 0.57D-05 0.60D-06 568.80
17 1 1 1.06407207 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.25D-08 0.66D-09 594.96
17 2 2 1.05827363 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.20D-08 0.36D-09 594.96
17 3 3 1.07545234 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 594.96
17 4 4 1.07372413 -0.23373930 -112.76717038
-0.00001390 -0.00001094 0.36D-05 0.29D-06 594.96
18 1 1 1.06407207 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.25D-08 0.66D-09 621.52
18 2 2 1.05827363 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.20D-08 0.36D-09 621.52
18 3 3 1.07545234 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 621.52
18 4 5 1.07755678 -0.23208166 -112.76551273
0.00165765 -0.02403477 0.72D-02 0.53D-03 621.52
19 1 1 1.06407196 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.23D-08 0.64D-09 648.14
19 2 2 1.05827340 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.18D-08 0.35D-09 648.14
19 3 3 1.07545234 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 648.14
19 4 4 1.08458765 -0.24561467 -112.77904574
-0.01353301 -0.00199996 0.64D-03 0.11D-03 648.14
20 1 1 1.06407196 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.24D-08 0.62D-09 674.66
20 2 2 1.05827347 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.18D-08 0.36D-09 674.66
20 3 3 1.07545234 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 674.66
20 4 4 1.09014171 -0.24767770 -112.78110878
-0.00206303 -0.00127907 0.43D-03 0.38D-04 674.66
21 1 1 1.06407185 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.22D-08 0.58D-09 701.81
21 2 2 1.05827361 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.18D-08 0.36D-09 701.81
21 3 3 1.07545234 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 701.81
21 4 5 1.10566254 -0.17831957 -112.71175065
0.06935813 -0.06178035 0.17D-01 0.27D-02 701.81
22 1 1 1.06407198 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.23D-08 0.58D-09 729.66
22 2 2 1.05827336 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.17D-08 0.36D-09 729.66
22 3 3 1.07545234 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 729.66
22 4 5 1.08800420 -0.22309296 -112.75652403
-0.04477339 -0.01105246 0.35D-02 0.30D-03 729.66
23 1 1 1.06407234 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.22D-08 0.54D-09 756.74
23 2 2 1.05827352 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.16D-08 0.35D-09 756.74
23 3 3 1.07545234 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 756.74
23 4 4 1.10070626 -0.23284817 -112.76627924
-0.00975521 -0.01763470 0.49D-02 0.56D-03 756.74
24 1 1 1.06407232 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.22D-08 0.54D-09 784.20
24 2 2 1.05827354 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.16D-08 0.35D-09 784.20
24 3 3 1.07545233 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 784.20
24 4 4 1.10014046 -0.24418948 -112.77762056
-0.01134132 -0.00341946 0.95D-03 0.13D-03 784.20
25 1 1 1.06407216 -0.24234217 -113.23057818
-0.00000000 -0.00000001 0.22D-08 0.55D-09 810.75
25 2 2 1.05827344 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.16D-08 0.35D-09 810.75
25 3 3 1.07545232 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 810.75
25 4 4 1.09869237 -0.24836008 -112.78179116
-0.00417060 -0.00202701 0.51D-03 0.59D-04 810.75
26 1 1 1.06407235 -0.24234218 -113.23057818
-0.00000000 -0.00000001 0.22D-08 0.55D-09 838.15
26 2 2 1.05827354 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.16D-08 0.35D-09 838.15
26 3 3 1.07545233 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 838.15
26 4 5 1.06818866 -0.17362657 -112.70705765
0.07473351 -0.08562852 0.27D-01 0.21D-02 838.15
27 1 1 1.06407236 -0.24234218 -113.23057818
-0.00000000 -0.00000001 0.22D-08 0.55D-09 865.52
27 2 2 1.05827357 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.16D-08 0.35D-09 865.52
27 3 3 1.07545233 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 865.52
27 4 4 1.08304767 -0.22371992 -112.75715100
-0.05009334 -0.01205607 0.40D-02 0.49D-03 865.52
28 1 1 1.06407236 -0.24234218 -113.23057818
0.00000000 -0.00000001 0.22D-08 0.55D-09 891.60
28 2 2 1.05827356 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.16D-08 0.35D-09 891.60
28 3 3 1.07545235 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 891.60
28 4 4 1.08407598 -0.23360544 -112.76703652
-0.00988552 -0.00218849 0.70D-03 0.76D-04 891.60
29 1 1 1.06407225 -0.24234218 -113.23057818
-0.00000000 -0.00000001 0.21D-08 0.56D-09 917.46
29 2 2 1.05827362 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.16D-08 0.35D-09 917.46
29 3 3 1.07545235 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 917.46
29 4 4 1.08511000 -0.23521715 -112.76864823
-0.00161171 -0.00055040 0.20D-03 0.18D-04 917.46
30 1 1 1.06407221 -0.24234218 -113.23057818
-0.00000000 -0.00000001 0.20D-08 0.57D-09 943.03
30 2 2 1.05827370 -0.21914675 -112.98179405
-0.00000000 -0.00000001 0.15D-08 0.34D-09 943.03
30 3 3 1.07545236 -0.25504557 -112.96068167
-0.00000000 -0.00000003 0.80D-08 0.73D-09 943.03
30 4 5 1.03112821 -0.07590508 -112.60933616
0.15931207 -0.22377206 0.73D-01 0.11D-01 943.03
?CI HAS NOT CONVERGED IN MAX ITERATIONS
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.4%
S 0.5% 4.5%
P 3.5% 49.1% 34.6%
Initialization: 0.7%
Other: 4.7%
Total CPU: 943.0 seconds
=====================================
Wavefunction saved on 6100.2
Reference coefficients greater than 0.0500000
=============================================
222002020 0.8256366 -0.2363010 -0.0000001 0.1958253
22/\02020 0.3053603 0.7765006 -0.0000002 -0.3023465
2220020/\ -0.0534146 0.0850149 0.5378074 0.3734801
22200/\20 -0.0534149 0.0850146 -0.5378072 0.3857565
2/2\02020 0.2514490 -0.2144368 0.0000003 -0.2949171
22//020\\ -0.0005888 0.1412636 0.0107739 0.2730683
22/\020/\ 0.0036130 0.1659723 0.2443285 0.2031424
22/\0/\20 0.0036145 0.1659727 -0.2443272 0.1696417
22//0\\20 -0.0005879 0.1412639 -0.0107731 0.2376915
222000220 -0.0783112 -0.0039899 0.2094235 -0.1786467
222002002 -0.0783114 -0.0039902 -0.2094233 -0.1730103
22200/\/\ -0.0980320 0.0017931 0.0000003 -0.1838615
2/2\0/\20 -0.0467840 -0.0466418 -0.1395368 0.1478365
2/2\020/\ -0.0467836 -0.0466417 0.1395366 0.1350875
22/\00220 -0.0357219 -0.1327236 0.0813455 -0.0473525
22/\02002 -0.0357216 -0.1327235 -0.0813458 -0.0547201
22/0\2020 -0.0784544 -0.1320538 0.0000001 -0.0938166
22/\0/\/\ -0.0417536 -0.1134354 -0.0000003 0.0301409
22/0\20/\ -0.0474336 -0.0002581 -0.1056629 -0.0679762
22/0\/\20 -0.0474337 -0.0002581 0.1056627 -0.0639823
22200//\\ -0.0259380 -0.0051897 -0.0000000 -0.0834979
22/\0//\\ -0.0135803 -0.0721953 0.0000000 -0.0760201
2/2\00220 -0.0181913 0.0288779 0.0750868 -0.0257894
2/2\02002 -0.0181914 0.0288779 -0.0750868 -0.0224203
220002220 -0.0702695 0.0262547 -0.0667616 0.0120313
220002022 -0.0702691 0.0262546 0.0667622 0.0101830
2/2\0/\/\ -0.0237422 0.0115273 0.0000002 -0.0686885
2/20\2020 -0.0564937 0.0374027 0.0000002 -0.0662874
2/0\02022 -0.0372180 -0.0077289 0.0368513 0.0554900
2/0\02220 -0.0372181 -0.0077288 -0.0368511 0.0552561
/22\02020 0.0473313 -0.0514735 0.0000002 -0.0069322
2200022/\ -0.0051212 -0.0061318 -0.0509658 -0.0435625
22000/\22 -0.0051212 -0.0061317 0.0509658 -0.0447211
220/\2020 -0.0012128 0.0366322 0.0000000 -0.0506013
2/\002220 -0.0505915 0.0084593 -0.0464403 0.0231803
2/\002022 -0.0505913 0.0084593 0.0464404 0.0220952
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22\002020 8.1 -0.0001135 0.0022400 -0.0000006 -0.0796464
Energy contributions of internal configurations for state 2
===========================================================
NUMBER NORM ECORR1 OCCUPATION
165 0.00139801 -1.00432189 221102020
Energy contributions of internal configurations for state 4
===========================================================
NUMBER NORM ECORR1 OCCUPATION
163 0.00403644 -1.03079087 212102020
165 0.00574851 -1.20430435 221102020
608 0.02409426 2.60590795 221101120
708 0.02414518 1.53635453 221102011
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 0.96683527 (fixed) 0.96942552
(relaxed) 0.96807237 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00536538 -0.00000000 -0.00121544
Singles 0.03861660 -0.10517476 -0.10706218
Pairs 0.02579938 -0.13716741 -0.13406455
Total 1.06978136 -0.24234218 -0.24234218
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -112.98823601
Nuclear energy 23.41339486
Kinetic energy 112.50078700
One electron energy -195.78932504
Two electron energy 59.14535199
Virial quotient -1.00648699
Correlation energy -0.24234218
!MRCI STATE 1.1 Energy -113.230578184566
!MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000
1.58870198
Dipole moment /Debye 0.00000000 0.00000000
4.03781317
Cluster corrected energies -113.24748915 (Davidson, fixed
reference)
Cluster corrected energies -113.24610558 (Davidson, relaxed
reference)
Cluster corrected energies -113.24682698 (Davidson, rotated
reference)
Cluster corrected energies -113.24468618 (Pople, fixed reference)
Cluster corrected energies -113.24348757 (Pople, relaxed
reference)
Cluster corrected energies -113.24411152 (Pople, rotated
reference)
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 0.96663475 (fixed) 0.97207774
(relaxed) 0.96941359 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.01129345 0.00000000 -0.00231252
Singles 0.03625445 -0.09508164 -0.09626640
Pairs 0.02267736 -0.12406511 -0.12056783
Total 1.07022526 -0.21914675 -0.21914675
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -112.76264730
Nuclear energy 23.41339486
Kinetic energy 112.52978196
One electron energy -194.51273271
Two electron energy 58.11754379
Virial quotient -1.00401682
Correlation energy -0.21914675
!MRCI STATE 2.1 Energy -112.981794052717
!MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000
-1.06956213
Dipole moment /Debye 0.00000000 0.00000000
-2.71837771
Cluster corrected energies -112.99718369 (Davidson, fixed
reference)
Cluster corrected energies -112.99456454 (Davidson, relaxed
reference)
Cluster corrected energies -112.99584101 (Davidson, rotated
reference)
Cluster corrected energies -112.99463630 (Pople, fixed reference)
Cluster corrected energies -112.99237443 (Pople, relaxed
reference)
Cluster corrected energies -112.99347279 (Pople, rotated
reference)
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 0.96235057 (fixed) 0.96428278
(relaxed) 0.96235051 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00401963 0.00000000 -0.00094945
Singles 0.04983197 -0.11896062 -0.12194400
Pairs 0.02592368 -0.13608495 -0.13215212
Total 1.07977528 -0.25504557 -0.25504557
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -112.70563610
Nuclear energy 23.41339486
Kinetic energy 113.09515019
One electron energy -195.34231679
Two electron energy 58.96824026
Virial quotient -0.99881101
Correlation energy -0.25504557
!MRCI STATE 3.1 Energy -112.960681672099
!MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000
2.01054988
Dipole moment /Debye 0.00000000 0.00000000
5.10997337
Cluster corrected energies -112.98102800 (Davidson, fixed
reference)
Cluster corrected energies -112.97992546 (Davidson, relaxed
reference)
Cluster corrected energies -112.98102804 (Davidson, rotated
reference)
Cluster corrected energies -112.97775785 (Pople, fixed reference)
Cluster corrected energies -112.97679063 (Pople, relaxed
reference)
Cluster corrected energies -112.97775788 (Pople, rotated
reference)
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 0.69354853 (fixed) 0.98479008
(relaxed) 0.69317183 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 1.01620004 0.00000000 -0.03710258
Singles 0.05193520 -0.03014685 0.00210019
Pairs 0.01082550 -0.04575818 -0.04090270
Total 2.07896074 -0.07590503 -0.07590508
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -112.53343108
Nuclear energy 23.41339486
Kinetic energy 113.09509698
One electron energy -195.13944749
Two electron energy 59.11671647
Virial quotient -0.99570485
Correlation energy -0.07590508
!MRCI STATE 5.1 Energy -112.609336161926
!MRCI STATE 5.1 Dipole moment 0.00000000 0.00000000
0.91364984
Dipole moment /Debye 0.00000000 0.00000000
2.32211416
Cluster corrected energies -112.69123477 (Davidson, fixed
reference)
Cluster corrected energies -112.61169895 (Davidson, relaxed
reference)
Cluster corrected energies -112.69140633 (Davidson, rotated
reference)
Cluster corrected energies -112.38332889 (Pople, fixed reference)
Cluster corrected energies -112.61126206 (Pople, relaxed
reference)
Cluster corrected energies -112.38383524 (Pople, rotated
reference)
!MRCI trans <2.1|DMZ|1.1> -0.953857715625 au =
-2.424305692878 Debye
!MRCI trans <3.1|DMZ|1.1> 0.000003668763 au =
0.000009324454 Debye
!MRCI trans <3.1|DMZ|2.1> 0.000004789539 au =
0.000012172995 Debye
!MRCI trans <5.1|DMZ|1.1> 1.650676173326 au =
4.195325548602 Debye
!MRCI trans <5.1|DMZ|2.1> 0.141692083983 au =
0.360121766810 Debye
!MRCI trans <5.1|DMZ|3.1> -0.041037204509 au =
-0.104299338237 Debye
? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in cipro
ERROR EXIT
CURRENT STACK: CIPRO MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 6.68 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 31.19 700 1000 2100 2140
6000 3140 6100 7000 7100
GEOM BASIS RHF MCSCF
MRCI MCSCF MRCI MRCI MRCI
5 6 0.72 4000 4001 4002 4004
4005 3600
FOP JOP 3EXT KOP(+)
KOP(-) NEPP
6 2 0.56 4000 4001
MOs KOP
7 44 39.35 3000 3100 4000 4001
4002 3800 3802 3700 3300 3200
3302 3600 4401 4201
4301 4101 4402 4202 4302 4102
4403 4203 4303 4103
4404 4204 4304 4104 4305 4105
4306 4106 4307 4107
4308 4108 4309 4109 4310 4110
4311 4111 4312 4112
8 68 65.66 5801 5802 5803 5804
5501 5401 5201 5601 5301 5101
5502 5402 5202 5602
5302 5102 5503 5403 5203 5603
5303 5103 5504 5404
5204 5604 5304 5104 10101 10102
10103 10104 5001 5002
5003 5004 5305 5105 10105 5306
5106 10106 5307 5107
10107 5308 5108 10108 5005 5006
5007 5008 5309 5109
10109 5310 5110 10110 5311 5111
10111 5312 5112 10112
5009 5010 5011 5012
PROGRAMS * TOTAL FEHLER MULTI INT DATA
DDR CI CI CI MULTI INT
CPU TIMES * 9690.25 956.62 4.05 0.85 0.00
0.02 29.21 30.97 612.62 3.72 0.92
REAL TIME * 10479.96 SEC
DISK USED * 144.36 MB
**********************************************************************************************************************************
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