[molpro-user] Making SCF converge to the ground state
H.-J. Werner
werner at theochem.uni-stuttgart.de
Fri May 18 13:23:12 BST 2007
Dear Terry,
there is no way! The ground state of CN is 2Sigma. There is a low lying 2Pi
state as well. Coupling of 2Sigma (or 2Pi) with N(4S) to a triplet yields
a multideterminantal wavefunction. Only the quintet state is well described
by a single Slater determinant. Therefore, it is not possible to use single
reference methods such as RHF and CCSD, at least not for computing a global
potential for the triplet state.
You have to use casscf/mrci in this case. You should use state-averaging
for 1 A" and 2 A" states to account for the conical intersection of
the CN 2Sigma and 2Pi states at some geometries. It appears that
{multi;occ,11,3;closed,6;wf,20,1,2;wf,20,2,2;state,2}
is the minimum active space that is reasonable (I have not tested other
geometries). See attached output!
Best regards
Joachim Werner
On Fr, 18 Mai 2007, Terry Frankcombe wrote:
>On Fri, 2007-05-18 at 09:48 +0200, H.-J. Werner wrote:
>> Dear Terry,
>> with default input I seem to get the right energy. If orbitals 1.2 and 2.2
>> are swapped, the energy is higher.
>> casscf shows that there are 2 almost degenerate states. This is probably
>> the reason for your difficulties.
>> See attached output!
>> Best regards
>> Joachim
>
>Hi Joachim
>
>Your default SCF is the same as mine: One unpaired electron on the N
>atom, one on the CN fragment. The -146.48 energy is too high. It
>should be something like -146.63. Orbital 10.1 (singly occupied in the
>asymptotic limit) remains unoccupied. Orbital 8.1 (singly occupied in
>the asymptotic limit) is doubly unoccupied. The energy of the singly
>occupied 9.1 is lower than that of three doubly occupied orbitals.
>
>Those two degenerate orbitals in the CASSCF calculation are the two
>unpaired electrons primarily located on the N atom. That's the solution
>I'm looking for. How can I convince the SCF to give a similar solution?
>
>(I'd not mind too much, but CASSCF doesn't give accurate results for the
>whole configuration space for this triatomic system, this SCF problem
>manifests itself in the CCSD results as well, and I can't see HF
>+correlation energy basis set extrapolation working very well when the
>HF is a different state.)
>
>Ciao
>Terry
>
--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de
-------------- next part --------------
Primary working directories: /scr1/werner/run
Secondary working directories: /scr2/werner/run
CPU=Athlon64 2612.066:2612.066 MHz
Compiler=pgf90-6.2-5
Blaslib=acml_mv
mxmblk= 64 mxmbln= 64 ncache= 12288 mindgm= 11 mindgv= 17 mindgc= 4 mindgl= 3 mindgr= 1 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
print,orbitals,civector
basis=VQZ
geometry={x;C; N1 C 6.0; N2 C 2.23 N1 180.0}
!{HF; WF 20 2 2}
{HF; WF 20 2 4}
{multi;occ,10,2;closed,6;wf,20,1,2;wf,20,2,2;state,2}
{multi;occ,11,3;closed,6;wf,20,1,2;wf,20,2,2;state,2}
{multi;occ,12,3;closed,6;wf,20,1,2;wf,20,2,2;state,2}
{multi;occ,12,3;closed,5;wf,20,1,2;wf,20,2,2;state,2}
Variables initialized (566), CPU time= 0.00 sec
Commands initialized (304), CPU time= 0.01 sec, 440 directives.
Default parameters read. Elapsed time= 0.04 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2006.2 linked 17 May 2007 21:09:44
**********************************************************************************************************************************
LABEL *
Linux-2.6.16.21-0.25-smp/linux11(x86_64) 64 bit version (pgf90-6.2-5/acml_mv) DATE: 18-May-07 TIME: 14:17:10
**********************************************************************************************************************************
Patch level: 915
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = VQZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S cc-pVQZ selected for orbital group 1
Library entry C P cc-pVQZ selected for orbital group 1
Library entry C D cc-pVQZ selected for orbital group 1
Library entry C F cc-pVQZ selected for orbital group 1
Library entry C G cc-pVQZ selected for orbital group 1
Library entry N S cc-pVQZ selected for orbital group 2
Library entry N P cc-pVQZ selected for orbital group 2
Library entry N D cc-pVQZ selected for orbital group 2
Library entry N F cc-pVQZ selected for orbital group 2
Library entry N G cc-pVQZ 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
Orientation using atomic masses
Molecule type: Linear
User-specified symmetry elements: X
Symmetry elements: X
Rotational constants: 3.5792184 3.5792184 0.0000000 GHz
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 -1.319326686
2 N1 7.00 0.000000000 0.000000000 4.680673314
3 N2 7.00 0.000000000 0.000000000 -3.549326686
Bond lengths in Bohr (Angstrom)
1-3 2.230000000
(1.180065265)
NUCLEAR CHARGE: 20
NUMBER OF PRIMITIVE AOS: 249
NUMBER OF SYMMETRY AOS: 204
NUMBER OF CONTRACTIONS: 165 ( 105A' + 60A" )
NUMBER OF CORE ORBITALS: 3 ( 3A' + 0A" )
NUMBER OF VALENCE ORBITALS: 12 ( 9A' + 3A" )
NUCLEAR REPULSION ENERGY 31.78790818
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 2 1 2 1 2 1 1 3 2 1 3 2 1 3 2 2 1 4 3 2 1 4 3 1 5 2 3 4 1 1 1 1 1
2 1 2 1 2 1 2 1 1 3 2 1 3 2 1 3 2 2 1 4 3 2 1 4 3 1 5 2 3 4 1 1 1 1 1 2 1 2 1 2
1 2 1 1 3 2 1 3 2 1 3 2 2 1 4 3 2 1 4 3 1 5 2 3 4
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 2 1 2 1 2 1 1 3 2 1 3 2 2 1 4 3 1 1 1 1 2 1 2 1 2 1 1 3 2 1 3 2 2 1 4 3
1 1 1 1 2 1 2 1 2 1 1 3 2 1 3 2 2 1 4 3
Eigenvalues of metric
1 0.248E-03 0.472E-03 0.577E-03 0.677E-03 0.223E-02 0.348E-02 0.558E-02 0.787E-02
2 0.348E-02 0.942E-02 0.989E-02 0.103E-01 0.381E-01 0.917E-01 0.100E+00 0.120E+00
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
67.633 MB (compressed) written to integral file ( 15.1%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 47714610. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 7 SEGMENT LENGTH: 7294290 RECORD LENGTH: 524288
Memory used in sort: 7.85 MW
SORT1 READ 55878845. AND WROTE 12260478. INTEGRALS IN 39 RECORDS. CPU TIME: 1.13 SEC, REAL TIME: 1.40 SEC
SORT2 READ 12260478. AND WROTE 47714610. INTEGRALS IN 258 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 1.49 SEC
FILE SIZES: FILE 1: 70.6 MBYTE, FILE 4: 163.6 MBYTE, TOTAL: 234.2 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 56.82 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 13.38 13.22
REAL TIME * 14.10 SEC
DISK USED * 234.68 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 12+ 8- SPACE SYMMETRY=2 SPIN SYMMETRY=Quintet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 9 2
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -146.53778987 163.708642 0.000000 0.000000 1.334621 0
2 0.000D+00 0.491D-02 -143.44029069 165.670619 0.000000 0.000000 -19.106002 1
3 0.289D-01 0.243D-01 -146.56352604 165.658701 0.000000 0.000000 -0.548254 2
4 0.265D-01 0.481D-02 -146.61206210 166.253804 0.000000 0.000000 0.016158 1
5 0.792D-02 0.206D-02 -146.61899194 165.897181 0.000000 0.000000 -0.047539 2
6 0.271D-02 0.420D-03 -146.61935795 165.859545 0.000000 0.000000 -0.054792 3
7 0.118D-02 0.302D-03 -146.62006796 165.863800 0.000000 0.000000 -0.023807 4
8 0.691D-03 0.113D-03 -146.62014950 165.851113 0.000000 0.000000 -0.024925 5
9 0.328D-03 0.421D-04 -146.62016106 165.848048 0.000000 0.000000 -0.023651 6
10 0.130D-03 0.212D-04 -146.62016541 165.846274 0.000000 0.000000 -0.023257 7
11 0.883D-04 0.968D-05 -146.62016660 165.845954 0.000000 0.000000 -0.023505 8
12 0.360D-04 0.524D-05 -146.62016688 165.845965 0.000000 0.000000 -0.023628 9
13 0.144D-04 0.366D-05 -146.62016705 165.845941 0.000000 0.000000 -0.023853 9
14 0.128D-04 0.114D-05 -146.62016706 165.845919 0.000000 0.000000 -0.023965 9
15 0.576D-05 0.500D-06 -146.62016706 165.845907 0.000000 0.000000 -0.023966 0
Final alpha occupancy: 10 2
Final beta occupancy: 7 1
!RHF STATE 1.2 ENERGY -146.620167063157
Nuclear energy 31.78790818
One-electron energy -261.33102853
Two-electron energy 82.92295329
Virial quotient -0.99919228
!RHF STATE 1.2 DIPOLE MOMENT 0.00000000 0.00000000 -0.02396598
Dipole moment /Debye 0.00000000 0.00000000 -0.06091147
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py
1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 1 3d0
1 3d2+ 1 3d1- 1 4f1- 1 4f0 1 4f3- 1 4f2+ 1 4f1- 1 4f0 1 4f3- 1 4f2+
1 5g0 1 5g4+ 1 5g1- 1 5g2+ 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 3d0 2 3d2+
2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 4f1- 2 4f0 2 4f3-
2 4f2+ 2 4f1- 2 4f0 2 4f3- 2 4f2+ 2 5g0 2 5g4+ 2 5g1- 2 5g2+ 2 5g3-
3 1s 3 1s 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 3 2py
3 2pz 3 2py 3 2pz 3 3d0 3 3d2+ 3 3d1- 3 3d0 3 3d2+ 3 3d1- 3 3d0
3 3d2+ 3 3d1- 3 4f1- 3 4f0 3 4f3- 3 4f2+ 3 4f1- 3 4f0 3 4f3- 3 4f2+
3 5g0 3 5g4+ 3 5g1- 3 5g2+ 3 5g3-
1.1 2 -15.6563 -43.6264 0.000118 0.000061 -0.000352 0.000712 -0.001282 0.000000 -0.000400 0.000000 0.000128 0.000000
-0.000860 0.000000 0.000995 -0.000069 0.000009 0.000000 0.000305 0.000006 0.000000 0.000390
0.000015 0.000000 0.000000 -0.000046 0.000000 -0.000004 0.000000 -0.000180 0.000000 0.000002
0.000094 0.000000 0.000000 -0.000005 0.000000 -0.000046 -0.000155 -0.000042 0.000317 -0.000235
0.000000 -0.000012 0.000000 0.000022 0.000000 -0.000053 0.000000 0.000196 -0.000010 0.000000
0.000000 0.000036 0.000000 0.000000 -0.000078 0.000000 0.000000 0.000000 -0.000004 0.000000
0.000000 0.000000 0.000012 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
1.000126 0.001522 0.000532 -0.002882 0.001843 0.000000 0.008474 0.000000 -0.003108 0.000000
-0.003941 0.000000 -0.001437 0.000092 -0.000081 0.000000 0.000433 0.000226 0.000000 0.000201
0.000000 0.000000 0.000000 0.000093 0.000000 0.000004 0.000000 0.000157 0.000000 0.000028
0.000077 0.000000 0.000000 0.000010 0.000000
2.1 2 -15.6195 -41.8994 -0.000003 -0.000009 0.000035 0.000014 -0.000001 0.000000 0.000027 0.000000 -0.000059 0.000000
0.000241 0.000000 -0.000314 0.000004 0.000000 0.000000 -0.000017 0.000000 0.000000 -0.000146
0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 0.000023 0.000000 0.000000
-0.000008 0.000000 0.000000 0.000000 0.000000 1.000035 0.000140 0.000049 -0.000281 0.000165
0.000000 0.000044 0.000000 -0.000033 0.000000 0.000099 0.000000 -0.000172 0.000011 0.000000
0.000000 -0.000032 0.000000 0.000000 0.000065 0.000000 0.000000 0.000000 0.000004 0.000000
0.000000 0.000000 -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000028 -0.000111 -0.000043 0.000466 -0.000326 0.000000 -0.000029 0.000000 0.000038 0.000000
0.000063 0.000000 -0.000053 0.000002 0.000000 0.000000 0.000005 0.000000 0.000000 -0.000026
0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000018 0.000000 0.000000
-0.000002 0.000000 0.000000 0.000000 0.000000
3.1 2 -11.3397 -33.5794 0.999483 0.000315 0.001286 -0.003693 -0.001940 0.000000 -0.012079 0.000000 0.004639 0.000000
0.007540 0.000000 0.003929 0.000225 -0.000080 0.000000 0.000207 0.000195 0.000000 -0.000654
-0.000009 0.000000 0.000000 -0.000158 0.000000 -0.000005 0.000000 0.000097 0.000000 -0.000034
0.000064 0.000000 0.000000 0.000011 0.000000 -0.000015 -0.000059 -0.000015 0.000118 -0.000127
0.000000 -0.000022 0.000000 0.000006 0.000000 0.000000 0.000000 0.000064 0.000006 0.000000
0.000000 -0.000020 0.000000 0.000000 0.000022 0.000000 0.000000 0.000000 0.000005 0.000000
0.000000 0.000000 -0.000014 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000
-0.000494 0.001186 -0.000621 0.001979 0.003070 0.000000 0.000835 0.000000 0.000057 0.000000
0.002036 0.000000 0.000898 -0.000002 0.000007 0.000000 0.000617 0.000021 0.000000 0.000638
0.000013 0.000000 0.000000 0.000194 0.000000 0.000008 0.000000 0.000268 0.000000 0.000001
0.000189 0.000000 0.000000 0.000005 0.000000
4.1 2 -1.2913 -10.9310 -0.008363 0.561935 -0.000056 -0.130904 -0.143358 0.000000 -0.373375 0.000000 0.007045 0.000000
0.097667 0.000000 0.095409 0.011401 0.000415 0.000000 0.025615 0.000448 0.000000 0.011292
0.002030 0.000000 0.000000 -0.003723 0.000000 0.000200 0.000000 -0.006794 0.000000 -0.000190
0.001513 -0.000006 0.000000 -0.000130 0.000000 -0.000040 0.000743 -0.000128 0.000805 -0.001382
0.000000 -0.000233 0.000000 -0.000095 0.000000 0.000005 0.000000 0.000881 -0.000009 0.000000
0.000000 0.000088 0.000001 0.000000 -0.000338 -0.000001 0.000000 0.000000 -0.000017 0.000000
0.000000 0.000000 0.000068 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000
-0.004899 0.774561 -0.005445 -0.063610 -0.086001 0.000000 0.305065 0.000000 -0.001765 0.000000
-0.028195 0.000000 -0.053697 0.005112 0.000491 0.000000 0.019087 -0.000001 0.000000 0.021070
0.002200 0.000000 0.000000 0.001798 0.000000 -0.000204 0.000000 0.005479 0.000000 -0.000165
0.000933 -0.000001 0.000000 -0.000122 0.000000
5.1 2 -0.9370 -8.0866 0.000098 0.012057 0.000066 0.000826 0.000931 0.000000 0.011378 0.000000 -0.000176 0.000000
-0.001030 0.000000 -0.000951 -0.000073 0.000001 0.000000 0.000173 -0.000013 0.000000 -0.000902
-0.000032 0.000000 0.000000 0.000035 0.000000 -0.000005 0.000000 0.000102 0.000000 -0.000021
-0.000036 0.000000 0.000000 0.000002 0.000000 0.000005 0.999130 -0.000007 -0.000443 0.000606
0.000000 0.007192 0.000000 -0.000262 0.000000 0.000417 0.000000 0.001616 -0.000016 -0.000002
0.000000 0.000033 0.000006 0.000000 -0.000730 -0.000054 0.000000 0.000000 -0.000020 0.000000
-0.000002 0.000000 0.000135 0.000000 0.000012 -0.000009 0.000000 0.000000 -0.000001 0.000000
-0.000021 -0.007009 -0.000043 0.001071 -0.000127 0.000000 -0.001008 0.000000 0.000039 0.000000
0.000002 0.000000 -0.000620 -0.000027 -0.000001 0.000000 -0.000080 0.000010 0.000000 -0.000559
0.000018 0.000000 0.000000 -0.000005 0.000000 0.000002 0.000000 -0.000130 0.000000 0.000004
-0.000023 0.000000 0.000000 0.000001 0.000000
6.1 2 -0.6822 -8.5558 -0.000010 0.596989 0.000042 -0.038619 -0.095840 0.000000 -0.033240 0.000000 -0.000097 0.000000
0.043894 0.000000 0.048770 0.003706 0.000095 0.000000 0.004789 -0.001314 0.000000 -0.006925
-0.001239 0.000000 0.000000 -0.001518 0.000000 0.000111 0.000000 -0.001688 0.000000 0.000553
0.000589 0.000004 0.000000 -0.000132 0.000000 -0.000148 -0.019563 -0.000252 0.000729 -0.003960
0.000000 -0.004539 0.000000 0.000113 0.000000 0.000042 0.000000 0.001842 0.000074 0.000000
0.000000 -0.000004 0.000000 0.000000 0.000671 0.000001 0.000000 0.000000 0.000044 0.000000
0.000000 0.000000 -0.000249 0.000000 0.000000 0.000023 0.000000 0.000000 0.000000 0.000000
-0.002329 -0.571869 0.000572 -0.030716 -0.058393 0.000000 0.627150 0.000000 -0.007256 0.000000
-0.029133 0.000000 -0.027644 0.003614 -0.000120 0.000000 0.015097 0.000903 0.000000 0.018092
0.001610 0.000000 0.000000 0.000678 0.000000 -0.000417 0.000000 0.002214 0.000000 -0.000807
0.000674 -0.000005 0.000000 -0.000150 0.000000
7.1 2 -0.5222 -8.0151 0.002435 0.489198 -0.013480 0.114033 0.305167 0.000000 0.752959 0.000000 -0.012311 0.000000
-0.131509 0.000000 -0.147042 -0.008933 0.000123 0.000000 -0.018498 -0.000714 0.000000 0.004907
-0.001138 0.000000 0.000000 0.001723 0.000000 -0.000505 0.000000 -0.000394 0.000000 -0.001066
-0.001038 0.000000 0.000000 0.000294 0.000000 -0.000145 -0.042111 0.000128 -0.004140 -0.001880
0.000000 -0.017494 0.000000 0.000407 0.000000 0.000064 0.000000 0.000138 0.000105 -0.000001
0.000000 0.000600 0.000003 0.000000 0.001771 -0.000008 0.000000 0.000000 0.000029 0.000000
0.000000 0.000000 -0.000430 0.000000 0.000002 0.000047 0.000000 0.000000 0.000000 0.000000
-0.000186 -0.006216 0.000114 0.006817 -0.075843 0.000000 -0.494702 0.000000 0.004357 0.000000
0.001760 0.000000 -0.026898 -0.003365 0.000056 0.000000 -0.015568 0.000372 0.000000 -0.025410
0.000519 0.000000 0.000000 -0.001550 0.000000 0.000392 0.000000 -0.004565 0.000000 0.001098
-0.001730 -0.000003 0.000000 0.000193 0.000000
8.1 + -0.6163 -8.6720 0.000000 0.000000 0.000000 0.000000 0.000000 0.479294 0.000000 -0.001596 0.000000 -0.023429
0.000000 -0.059274 0.000000 0.000000 0.000000 -0.009873 0.000000 0.000000 -0.035466 0.000000
0.000000 -0.033082 0.004291 0.000000 -0.000544 0.000000 0.008919 0.000000 -0.003291 0.000000
0.000000 0.000000 -0.002154 0.000000 0.000948 0.000000 0.000000 0.000000 0.000000 0.000000
0.017140 0.000000 -0.000039 0.000000 0.000073 0.000000 -0.000613 0.000000 0.000000 0.000000
-0.000021 0.000000 0.000000 -0.000019 0.000000 0.000000 -0.000118 -0.000017 0.000000 0.000000
0.000000 0.000083 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000010 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.761214 0.000000 -0.003293 0.000000 0.000037
0.000000 -0.027216 0.000000 0.000000 0.000000 0.004744 0.000000 0.000000 0.025755 0.000000
0.000000 0.032849 0.000965 0.000000 -0.001291 0.000000 0.004646 0.000000 -0.005320 0.000000
0.000000 0.000000 0.001095 0.000000 -0.000764
9.1 + -0.5588 -7.2119 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008205 0.000000 0.000309 0.000000 0.001627
0.000000 0.005015 0.000000 0.000000 0.000000 0.000257 0.000000 0.000000 0.000870 0.000000
0.000000 -0.000733 -0.000064 0.000000 0.000011 0.000000 0.000199 0.000000 0.000049 0.000000
0.000000 0.000000 -0.000004 0.000000 -0.000022 0.000000 0.000000 0.000000 0.000000 0.000000
0.997767 0.000000 0.000102 0.000000 0.000008 0.000000 0.002659 0.000000 0.000000 0.000000
-0.000039 0.000000 0.000000 -0.000389 0.000000 0.000000 0.000606 0.000036 0.000000 0.000003
0.000000 -0.000272 0.000000 -0.000020 0.000000 0.000000 0.000000 0.000026 0.000000 0.000002
0.000000 0.000000 0.000000 0.000000 0.000000 -0.017356 0.000000 0.000181 0.000000 -0.000825
0.000000 -0.002742 0.000000 0.000000 0.000000 -0.000118 0.000000 0.000000 -0.000435 0.000000
0.000000 -0.002194 0.000007 0.000000 0.000029 0.000000 -0.000344 0.000000 0.000122 0.000000
0.000000 0.000000 -0.000057 0.000000 0.000017
10.1 + -0.5571 -7.2949 0.000170 0.050987 -0.002384 0.012279 0.033202 0.000000 0.051398 0.000000 -0.000921 0.000000
-0.013432 0.000000 -0.006217 -0.000898 -0.000029 0.000000 -0.001651 -0.000286 0.000000 0.003886
-0.000343 0.000000 0.000000 0.000065 0.000000 -0.000049 0.000000 -0.001070 0.000000 0.000013
0.000103 0.000002 0.000000 0.000029 0.000000 -0.000229 -0.015950 -0.000351 -0.003439 0.007760
0.000000 1.003830 0.000000 0.000495 0.000000 -0.001344 0.000000 0.000176 0.000016 0.000003
0.000000 -0.000249 -0.000007 0.000000 0.002017 0.000043 0.000000 0.000000 0.000055 0.000000
0.000003 0.000000 -0.000467 0.000000 -0.000022 0.000041 0.000000 0.000000 0.000002 0.000000
-0.000053 -0.013402 0.000691 -0.009183 -0.009391 0.000000 -0.021983 0.000000 -0.000445 0.000000
-0.003398 0.000000 -0.003784 -0.000120 0.000015 0.000000 -0.001014 0.000125 0.000000 -0.001085
0.000050 0.000000 0.000000 -0.000131 0.000000 0.000038 0.000000 -0.000138 0.000000 0.000095
-0.000106 -0.000001 0.000000 0.000017 0.000000
1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 1 3d2- 1 3d1+
1 4f1+ 1 4f3+ 1 4f2- 1 4f1+ 1 4f3+ 1 4f2- 1 5g2- 1 5g1+ 1 5g4- 1 5g3+
2 2px 2 2px 2 2px 2 2px 2 3d2- 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 3d1+
2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 2 5g2- 2 5g1+ 2 5g4- 2 5g3+
3 2px 3 2px 3 2px 3 2px 3 3d2- 3 3d1+ 3 3d2- 3 3d1+ 3 3d2- 3 3d1+
3 4f1+ 3 4f3+ 3 4f2- 3 4f1+ 3 4f3+ 3 4f2- 3 5g2- 3 5g1+ 3 5g4- 3 5g3+
1.2 2 -0.5489 -8.5192 0.527405 -0.002384 -0.027580 -0.050516 0.000000 -0.009884 0.000000 -0.033283 0.000000 -0.030893
0.004503 -0.000325 0.000000 0.007869 -0.001823 0.000000 0.000000 -0.002254 0.000000 0.000476
0.000919 -0.000099 0.000195 -0.000911 0.000000 -0.000007 0.000000 -0.000084 0.000000 0.000038
-0.000010 0.000000 0.000000 0.000064 0.000000 0.000000 0.000000 -0.000010 0.000000 0.000000
0.720015 -0.005502 -0.007988 -0.009080 0.000000 0.004738 0.000000 0.024132 0.000000 0.028388
0.002039 -0.000507 0.000000 0.006272 -0.002349 0.000000 0.000000 0.001526 0.000000 -0.000339
2.2 + -0.5588 -7.2117 -0.001384 0.000274 0.001360 0.003838 0.000000 0.000106 0.000000 0.000313 0.000000 -0.001349
0.000003 0.000003 0.000000 0.000369 0.000000 0.000000 0.000000 -0.000042 0.000000 -0.000007
0.998117 0.000091 0.000027 0.002376 0.000000 -0.000034 0.000000 -0.000402 0.000000 0.000691
0.000036 0.000003 0.000000 -0.000268 -0.000020 0.000000 0.000000 0.000025 0.000000 0.000002
-0.005508 0.000161 -0.000857 -0.003212 0.000000 -0.000045 0.000000 -0.000050 0.000000 -0.001715
0.000016 0.000008 0.000000 -0.000300 0.000037 0.000000 0.000000 -0.000045 0.000000 0.000005
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 56.82 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.64 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 24.02 10.64 13.22
REAL TIME * 25.17 SEC
DISK USED * 234.68 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 6 ( 6 0 )
Number of active orbitals: 6 ( 4 2 )
Number of external orbitals: 153 ( 95 58 )
State symmetry 1
Number of electrons: 8 Spin symmetry=Triplet Space symmetry=1
Number of states: 1
Number of CSFs: 49 (56 determinants, 120 intermediate states)
State symmetry 2
Number of electrons: 8 Spin symmetry=Triplet Space symmetry=2
Number of states: 2
Number of CSFs: 56 (64 determinants, 120 intermediate states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.2)
*** IN SYMMETRY 1 ORBITAL 1 SYMMETRY CONTAMINATION OF 0.378D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 3 SYMMETRY CONTAMINATION OF 0.370D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 4 SYMMETRY CONTAMINATION OF 0.230D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 5 SYMMETRY CONTAMINATION OF 0.178D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 6 SYMMETRY CONTAMINATION OF 0.323D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 7 SYMMETRY CONTAMINATION OF 0.236D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 8 SYMMETRY CONTAMINATION OF 0.785D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 9 SYMMETRY CONTAMINATION OF 0.262D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 10 SYMMETRY CONTAMINATION OF 0.915D-03 HAS BEEN REMOVED
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 2 3 1 1 2 1 3 2 1 3 1 2 1 2 1 4 1 3 2 2 1 3 2
1 2 4 1 3 2 1 4 1 1 3 2 3 1 3 2 1 1 2 1 5 4 2 3 2 1 4 3 2 1 3 5 1 5 4 3 2 1 2 4
1 2 1 2 3 2 4 3 2 1 4 1 1 3 3 2 1 3 2 1 2 1 1 1 1
*** IN SYMMETRY 2 ORBITAL 1 SYMMETRY CONTAMINATION OF 0.384D-02 HAS BEEN REMOVED
*** IN SYMMETRY 2 ORBITAL 2 SYMMETRY CONTAMINATION OF 0.833D-04 HAS BEEN REMOVED
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 2 1 2 1 2 1 1 3 2 1 2 1 1 1 3 2 1 3 2 1 2 2 1 1 4 3 1 2 1 3 2 1 2 4
4 3 2 1 1 3 1 1 2 1 3 2 1 3 2 2 1 2 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.33333
Weight factors for state symmetry 2: 0.33333 0.33333
Number of orbital rotations: 1090 ( 24 Core/Active 570 Core/Virtual 0 Active/Active 496 Active/Virtual)
Total number of variables: 1274
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 40 35 0 -146.59428850 -146.60932679 -0.01503828 0.17943468 0.00000751 0.00000068 0.11D+00 3.03
2 30 24 0 -146.60972211 -146.60997890 -0.00025679 0.02023603 0.00000002 0.00002342 0.25D-01 5.85
3 25 21 0 -146.60998072 -146.60998100 -0.00000028 0.00071816 0.00000000 0.00000005 0.50D-03 8.57
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.28D-06
Results for state 1.1
=====================
!MCSCF STATE 1.1 ENERGY -146.617132943712
Nuclear energy 31.78790818
Kinetic energy 146.72723763
One electron energy -261.29382441
Two electron energy 82.88878329
Virial ratio 1.99924960
!MCSCF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 -0.15212901
Dipole moment /Debye 0.00000000 0.00000000 -0.38664804
Results for state 1.2
=====================
!MCSCF STATE 1.2 ENERGY -146.617132943638
Nuclear energy 31.78790818
Kinetic energy 146.72723763
One electron energy -261.29382440
Two electron energy 82.88878328
Virial ratio 1.99924960
!MCSCF STATE 1.2 DIPOLE MOMENT 0.00000000 0.00000000 -0.15212902
Dipole moment /Debye 0.00000000 0.00000000 -0.38664808
Results for state 2.2
=====================
!MCSCF STATE 2.2 ENERGY -146.595677110963
Nuclear energy 31.78790818
Kinetic energy 146.45302162
One electron energy -261.38998250
Two electron energy 83.00639721
Virial ratio 2.00097407
!MCSCF STATE 2.2 DIPOLE MOMENT 0.00000000 0.00000000 0.58186459
Dipole moment /Debye 0.00000000 0.00000000 1.47885541
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF trans <2.2|DMX|1.1> 0.336325834385 au = 0.854799014157 Debye
!MCSCF trans <2.2|DMY|1.2> 0.336325832381 au = 0.854799009062 Debye
!MCSCF expec <1.1|DMZ|1.1> -0.152129006239 au = -0.386648039678 Debye
!MCSCF expec <1.2|DMZ|1.2> -0.152129021995 au = -0.386648079723 Debye
!MCSCF expec <2.2|DMZ|2.2> 0.581864592453 au = 1.478855410887 Debye
NATURAL ORBITALS
================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py
1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 1 3d0
1 3d2+ 1 3d1- 1 4f1- 1 4f0 1 4f3- 1 4f2+ 1 4f1- 1 4f0 1 4f3- 1 4f2+
1 5g0 1 5g4+ 1 5g1- 1 5g2+ 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 3d0 2 3d2+
2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 4f1- 2 4f0 2 4f3-
2 4f2+ 2 4f1- 2 4f0 2 4f3- 2 4f2+ 2 5g0 2 5g4+ 2 5g1- 2 5g2+ 2 5g3-
3 1s 3 1s 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 3 2py
3 2pz 3 2py 3 2pz 3 3d0 3 3d2+ 3 3d1- 3 3d0 3 3d2+ 3 3d1- 3 3d0
3 3d2+ 3 3d1- 3 4f1- 3 4f0 3 4f3- 3 4f2+ 3 4f1- 3 4f0 3 4f3- 3 4f2+
3 5g0 3 5g4+ 3 5g1- 3 5g2+ 3 5g3-
1.1 2.00000 -15.660887 0.000136 0.000247 -0.000321 0.000845 -0.001110 0.000000 -0.000084 0.000000 0.000046 0.000000
-0.000995 0.000000 0.000866 -0.000070 0.000000 0.000000 0.000293 0.000000 0.000000 0.000390
0.000000 0.000000 0.000000 -0.000036 0.000000 0.000000 0.000000 -0.000161 0.000000 0.000000
0.000079 0.000000 0.000000 0.000000 0.000000 -0.000037 -0.000154 -0.000040 0.000302 -0.000225
0.000000 -0.000030 0.000000 0.000021 0.000000 -0.000050 0.000000 0.000187 -0.000010 0.000000
0.000000 0.000035 0.000000 0.000000 -0.000075 0.000000 0.000000 0.000000 -0.000004 0.000000
0.000000 0.000000 0.000011 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
1.000250 0.001743 0.000387 -0.002986 0.001524 0.000000 0.007098 0.000000 -0.002610 0.000000
-0.003558 0.000000 -0.001210 0.000127 0.000000 0.000000 0.000297 0.000000 0.000000 0.000128
0.000000 0.000000 0.000000 0.000091 0.000000 0.000000 0.000000 0.000113 0.000000 0.000000
0.000065 0.000000 0.000000 0.000000 0.000000
2.1 2.00000 -15.625444 -0.000003 -0.000031 0.000037 0.000002 -0.000029 0.000000 -0.000040 0.000000 -0.000058 0.000000
0.000255 0.000000 -0.000300 0.000005 0.000000 0.000000 -0.000015 0.000000 0.000000 -0.000146
0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 0.000023 0.000000 0.000000
-0.000008 0.000000 0.000000 0.000000 0.000000 1.000037 0.000143 0.000044 -0.000279 0.000164
0.000000 0.000023 0.000000 -0.000031 0.000000 0.000100 0.000000 -0.000170 0.000011 0.000000
0.000000 -0.000034 0.000000 0.000000 0.000065 0.000000 0.000000 0.000000 0.000004 0.000000
0.000000 0.000000 -0.000010 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
-0.000034 -0.000119 -0.000043 0.000465 -0.000322 0.000000 0.000032 0.000000 0.000038 0.000000
0.000063 0.000000 -0.000052 0.000003 0.000000 0.000000 0.000007 0.000000 0.000000 -0.000023
0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000018 0.000000 0.000000
-0.000002 0.000000 0.000000 0.000000 0.000000
3.1 2.00000 -11.344695 0.999705 0.001089 0.001099 -0.003104 -0.001742 0.000000 -0.007604 0.000000 0.002767 0.000000
0.005237 0.000000 0.002720 0.000256 0.000000 0.000000 0.000244 0.000000 0.000000 -0.000589
0.000000 0.000000 0.000000 -0.000193 0.000000 0.000000 0.000000 0.000092 0.000000 0.000000
0.000074 0.000000 0.000000 0.000000 0.000000 -0.000014 -0.000067 -0.000014 0.000104 -0.000115
0.000000 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 0.000058 0.000006 0.000000
0.000000 -0.000019 0.000000 0.000000 0.000023 0.000000 0.000000 0.000000 0.000005 0.000000
0.000000 0.000000 -0.000013 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
-0.000481 0.001216 -0.000450 0.001402 0.002530 0.000000 0.000385 0.000000 0.000005 0.000000
0.001448 0.000000 0.000724 0.000010 0.000000 0.000000 0.000408 0.000000 0.000000 0.000408
0.000000 0.000000 0.000000 0.000161 0.000000 0.000000 0.000000 0.000160 0.000000 0.000000
0.000158 0.000000 0.000000 0.000000 0.000000
4.1 2.00000 -1.277292 -0.008100 0.581691 -0.000522 -0.118908 -0.119015 0.000000 -0.308155 0.000000 0.006986 0.000000
0.084574 0.000000 0.080671 0.009914 0.000000 0.000000 0.022775 0.000000 0.000000 0.011052
0.000000 0.000000 0.000000 -0.003548 0.000000 0.000000 0.000000 -0.006547 0.000000 0.000000
0.001480 0.000000 0.000000 0.000000 0.000000 -0.000045 0.000425 -0.000109 0.000479 -0.001386
0.000000 -0.001311 0.000000 -0.000067 0.000000 0.000016 0.000000 0.000797 -0.000002 0.000000
0.000000 0.000119 0.000000 0.000000 -0.000200 0.000000 0.000000 0.000000 -0.000014 0.000000
0.000000 0.000000 0.000036 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
-0.004663 0.791195 -0.004154 -0.063541 -0.088213 0.000000 0.241372 0.000000 -0.001579 0.000000
-0.027557 0.000000 -0.051457 0.004396 0.000000 0.000000 0.016718 0.000000 0.000000 0.017590
0.000000 0.000000 0.000000 0.001701 0.000000 0.000000 0.000000 0.005031 0.000000 0.000000
0.000847 0.000000 0.000000 0.000000 0.000000
5.1 2.00000 -0.942469 0.000054 0.008557 0.000103 -0.000109 -0.001666 0.000000 0.003510 0.000000 -0.000031 0.000000
0.000102 0.000000 0.000415 0.000032 0.000000 0.000000 0.000358 0.000000 0.000000 -0.000509
0.000000 0.000000 0.000000 0.000011 0.000000 0.000000 0.000000 0.000096 0.000000 0.000000
-0.000014 0.000000 0.000000 0.000000 0.000000 -0.000005 0.999577 -0.000009 -0.000089 0.000120
0.000000 0.004460 0.000000 -0.000130 0.000000 0.000148 0.000000 0.000907 -0.000006 0.000000
0.000000 0.000001 0.000000 0.000000 -0.000358 0.000000 0.000000 0.000000 -0.000009 0.000000
0.000000 0.000000 0.000068 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000
-0.000018 -0.010476 -0.000004 0.000484 -0.000293 0.000000 0.006566 0.000000 -0.000023 0.000000
-0.000304 0.000000 -0.000461 0.000021 0.000000 0.000000 0.000093 0.000000 0.000000 -0.000206
0.000000 0.000000 0.000000 0.000010 0.000000 0.000000 0.000000 -0.000056 0.000000 0.000000
-0.000001 0.000000 0.000000 0.000000 0.000000
6.1 2.00000 -0.657769 0.000851 0.720981 -0.003142 -0.005031 -0.008956 0.000000 0.176148 0.000000 -0.002308 0.000000
0.008261 0.000000 0.007456 0.000872 0.000000 0.000000 0.000116 0.000000 0.000000 -0.004815
0.000000 0.000000 0.000000 -0.000846 0.000000 0.000000 0.000000 -0.001622 0.000000 0.000000
0.000282 0.000000 0.000000 0.000000 0.000000 -0.000193 -0.032280 -0.000232 -0.000387 -0.004426
0.000000 -0.007002 0.000000 0.000225 0.000000 0.000038 0.000000 0.002216 0.000104 0.000000
0.000000 0.000180 0.000000 0.000000 0.001205 0.000000 0.000000 0.000000 0.000052 0.000000
0.000000 0.000000 -0.000373 0.000000 0.000000 0.000036 0.000000 0.000000 0.000000 0.000000
-0.002515 -0.546059 -0.000254 -0.027950 -0.074194 0.000000 0.451329 0.000000 -0.005469 0.000000
-0.025421 0.000000 -0.030205 0.002498 0.000000 0.000000 0.009249 0.000000 0.000000 0.009547
0.000000 0.000000 0.000000 0.000389 0.000000 0.000000 0.000000 0.001116 0.000000 0.000000
0.000223 0.000000 0.000000 0.000000 0.000000
7.1 1.67279 -0.476047 0.002410 0.245025 -0.012436 0.128321 0.309281 0.000000 0.753037 0.000000 -0.010988 0.000000
-0.139136 0.000000 -0.157365 -0.010137 0.000000 0.000000 -0.019898 0.000000 0.000000 0.005943
0.000000 0.000000 0.000000 0.002921 0.000000 0.000000 0.000000 0.001830 0.000000 0.000000
-0.001527 0.000000 0.000000 0.000000 0.000000 0.000013 -0.022346 0.000195 -0.003487 -0.001976
0.000000 -0.072195 0.000000 0.000357 0.000000 0.000132 0.000000 -0.000571 0.000079 0.000000
0.000000 0.000513 0.000000 0.000000 0.001406 0.000000 0.000000 0.000000 0.000020 0.000000
0.000000 0.000000 -0.000341 0.000000 0.000000 0.000039 0.000000 0.000000 0.000000 0.000000
0.000541 0.092161 0.000010 0.024556 -0.036421 0.000000 -0.683120 0.000000 0.005630 0.000000
0.016956 0.000000 -0.003430 -0.004573 0.000000 0.000000 -0.019821 0.000000 0.000000 -0.028011
0.000000 0.000000 0.000000 -0.002084 0.000000 0.000000 0.000000 -0.005697 0.000000 0.000000
-0.001990 0.000000 0.000000 0.000000 0.000000
8.1 1.66672 -0.470014 0.000000 0.000000 0.000000 0.000000 0.000000 0.536588 0.000000 -0.002017 0.000000 -0.028080
0.000000 -0.053065 0.000000 0.000000 0.000000 -0.009497 0.000000 0.000000 -0.032032 0.000000
0.000000 -0.029038 0.004614 0.000000 0.000000 0.000000 0.007787 0.000000 0.000000 0.000000
0.000000 0.000000 -0.002312 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.006282 0.000000 -0.000087 0.000000 0.000161 0.000000 -0.000807 0.000000 0.000000 0.000000
-0.000009 0.000000 0.000000 -0.000074 0.000000 0.000000 0.000018 -0.000011 0.000000 0.000000
0.000000 0.000067 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.718861 0.000000 -0.004803 0.000000 -0.008373
0.000000 -0.012604 0.000000 0.000000 0.000000 0.004594 0.000000 0.000000 0.023603 0.000000
0.000000 0.026948 0.002133 0.000000 0.000000 0.000000 0.006329 0.000000 0.000000 0.000000
0.000000 0.000000 0.001550 0.000000 0.000000
9.1 0.99995 -0.177289 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004778 0.000000 0.000304 0.000000 0.001068
0.000000 0.004211 0.000000 0.000000 0.000000 0.000156 0.000000 0.000000 0.000498 0.000000
0.000000 -0.000783 -0.000031 0.000000 0.000000 0.000000 0.000236 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.998912 0.000000 0.000031 0.000000 0.000053 0.000000 0.001236 0.000000 0.000000 0.000000
-0.000038 0.000000 0.000000 -0.000243 0.000000 0.000000 0.000111 0.000017 0.000000 0.000000
0.000000 -0.000134 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.009250 0.000000 0.000128 0.000000 -0.000444
0.000000 -0.002808 0.000000 0.000000 0.000000 -0.000073 0.000000 0.000000 -0.000169 0.000000
0.000000 -0.001563 -0.000002 0.000000 0.000000 0.000000 -0.000273 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000045 0.000000 0.000000
10.1 0.99388 -0.173069 0.000317 0.064153 -0.002407 0.017150 0.042716 0.000000 0.093836 0.000000 -0.001619 0.000000
-0.017403 0.000000 -0.013672 -0.001516 0.000000 0.000000 -0.003057 0.000000 0.000000 0.001659
0.000000 0.000000 0.000000 0.000311 0.000000 0.000000 0.000000 -0.000604 0.000000 0.000000
-0.000057 0.000000 0.000000 0.000000 0.000000 -0.000146 -0.011555 -0.000203 -0.001976 0.003577
0.000000 1.000526 0.000000 0.000289 0.000000 -0.000668 0.000000 0.000356 -0.000006 0.000000
0.000000 -0.000087 0.000000 0.000000 0.000942 0.000000 0.000000 0.000000 0.000029 0.000000
0.000000 0.000000 -0.000273 0.000000 0.000000 0.000027 0.000000 0.000000 0.000000 0.000000
-0.000042 -0.006981 0.000348 -0.003674 -0.005448 0.000000 -0.064694 0.000000 -0.000126 0.000000
0.000385 0.000000 0.000152 -0.000424 0.000000 0.000000 -0.002104 0.000000 0.000000 -0.002250
0.000000 0.000000 0.000000 -0.000261 0.000000 0.000000 0.000000 -0.000524 0.000000 0.000000
-0.000229 0.000000 0.000000 0.000000 0.000000
1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 1 3d2- 1 3d1+
1 4f1+ 1 4f3+ 1 4f2- 1 4f1+ 1 4f3+ 1 4f2- 1 5g2- 1 5g1+ 1 5g4- 1 5g3+
2 2px 2 2px 2 2px 2 2px 2 3d2- 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 3d1+
2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 2 5g2- 2 5g1+ 2 5g4- 2 5g3+
3 2px 3 2px 3 2px 3 2px 3 3d2- 3 3d1+ 3 3d2- 3 3d1+ 3 3d2- 3 3d1+
3 4f1+ 3 4f3+ 3 4f2- 3 4f1+ 3 4f3+ 3 4f2- 3 5g2- 3 5g1+ 3 5g4- 3 5g3+
1.2 1.66672 -0.470014 0.536588 -0.002017 -0.028080 -0.053065 0.000000 -0.009497 0.000000 -0.032032 0.000000 -0.029038
0.004614 0.000000 0.000000 0.007787 0.000000 0.000000 0.000000 -0.002312 0.000000 0.000000
0.006282 -0.000087 0.000161 -0.000807 0.000000 -0.000009 0.000000 -0.000074 0.000000 0.000018
-0.000011 0.000000 0.000000 0.000067 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000000
0.718861 -0.004803 -0.008373 -0.012604 0.000000 0.004594 0.000000 0.023603 0.000000 0.026948
0.002133 0.000000 0.000000 0.006329 0.000000 0.000000 0.000000 0.001550 0.000000 0.000000
2.2 0.99995 -0.177289 -0.004778 0.000304 0.001068 0.004211 0.000000 0.000156 0.000000 0.000498 0.000000 -0.000783
-0.000031 0.000000 0.000000 0.000236 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000000
0.998912 0.000031 0.000053 0.001236 0.000000 -0.000038 0.000000 -0.000243 0.000000 0.000111
0.000017 0.000000 0.000000 -0.000134 0.000000 0.000000 0.000000 0.000014 0.000000 0.000000
-0.009250 0.000128 -0.000444 -0.002808 0.000000 -0.000073 0.000000 -0.000169 0.000000 -0.001563
-0.000002 0.000000 0.000000 -0.000273 0.000000 0.000000 0.000000 -0.000045 0.000000 0.000000
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 2 3 1 1 2 1 3 2 1 3 1 2 1 2 1 4 1 3 2 3 2 1 2
1 2 1 4 3 2 1 4 1 1 3 3 2 1 3 2 1 1 2 1 5 4 2 3 2 1 3 4 2 1 3 1 5 5 4 3 2 1 2 4
1 2 1 2 3 2 1 4 3 4 2 1 1 3 3 2 1 3 2 1 2 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 2 1 2 1 2 1 1 3 2 1 2 1 1 1 3 2 1 3 2 2 1 2 1 1 4 3 1 2 1 2 3 1 2 4
4 3 2 1 1 3 1 1 2 1 3 2 3 1 2 2 1 2 1 1
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
CI vector for state symmetry 1
==============================
22aa ba 0.8643746
22ba aa -0.2885431
22aa ab -0.2885339
22ab aa -0.2872976
a2a2 ba 0.0509671
TOTAL ENERGIES -146.61713294
CI vector for state symmetry 2
==============================
2baa 2a 0.8643746 0.0000000
b2aa 2a 0.0000000 0.8506083
2aaa 2b -0.2885431 0.0000000
2aba 2a -0.2885339 0.0000000
2aab 2a -0.2872976 0.0000000
a2ab 2a 0.0000000 -0.2854715
a2aa 2b 0.0000000 -0.2825684
a2ba 2a 0.0000000 -0.2825684
22a0 2a 0.0000000 -0.1739400
02a2 2a 0.0000000 0.0705163
aba2 2a -0.0509671 0.0000000
TOTAL ENERGIES -146.61713294 -146.59567711
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 70.30 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700 1380
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP
2 4 1.21 700 1000 2100 2140
GEOM BASIS RHF MCSCF
PROGRAMS * TOTAL MULTI HF INT
CPU TIMES * 35.20 11.17 10.64 13.22
REAL TIME * 37.47 SEC
DISK USED * 234.68 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 6 ( 6 0 )
Number of active orbitals: 8 ( 5 3 )
Number of external orbitals: 151 ( 94 57 )
State symmetry 1
Number of electrons: 8 Spin symmetry=Triplet Space symmetry=1
Number of states: 1
Number of CSFs: 1160 (1550 determinants, 3136 intermediate states)
State symmetry 2
Number of electrons: 8 Spin symmetry=Triplet Space symmetry=2
Number of states: 2
Number of CSFs: 1192 (1586 determinants, 3136 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 2 3 1 1 2 1 3 2 1 3 1 2 1 2 1 4 1 3 2 3 2 1 2
1 2 1 4 3 2 1 4 1 1 3 3 2 1 3 2 1 1 2 1 5 4 2 3 2 1 3 4 2 1 3 1 5 5 4 3 2 1 2 4
1 2 1 2 3 2 1 4 3 4 2 1 1 3 3 2 1 3 2 1 2 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 2 1 2 1 2 1 1 3 2 1 2 1 1 1 3 2 1 3 2 2 1 2 1 1 4 3 1 2 1 2 3 1 2 4
4 3 2 1 1 3 1 1 2 1 3 2 3 1 2 2 1 2 1 1
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.33333
Weight factors for state symmetry 2: 0.33333 0.33333
Number of orbital rotations: 1235 ( 30 Core/Active 564 Core/Virtual 0 Active/Active 641 Active/Virtual)
Total number of variables: 5957
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 42 46 0 -146.63442126 -146.67948800 -0.04506674 0.04469892 0.00000011 0.00390350 0.74D+00 4.10
2 24 46 0 -146.68196731 -146.68317165 -0.00120433 0.04019465 0.00000027 0.00037951 0.86D-01 8.40
3 20 33 0 -146.68317897 -146.68317923 -0.00000026 0.00048674 0.00000038 0.00000493 0.15D-02 12.22
4 20 15 0 -146.68317923 -146.68317923 0.00000000 0.00000040 0.00000001 0.00000024 0.23D-05 15.22
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.38D-07
Results for state 1.1
=====================
!MCSCF STATE 1.1 ENERGY -146.670830423166
Nuclear energy 31.78790818
Kinetic energy 146.88484398
One electron energy -261.40597523
Two electron energy 82.94723662
Virial ratio 1.99854298
!MCSCF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 -0.08897735
Dipole moment /Debye 0.00000000 0.00000000 -0.22614304
Results for state 1.2
=====================
!MCSCF STATE 1.2 ENERGY -146.707876830704
Nuclear energy 31.78790818
Kinetic energy 146.54891403
One electron energy -261.60130947
Two electron energy 83.10552446
Virial ratio 2.00108471
!MCSCF STATE 1.2 DIPOLE MOMENT 0.00000000 0.00000000 0.89224683
Dipole moment /Debye 0.00000000 0.00000000 2.26771670
Results for state 2.2
=====================
!MCSCF STATE 2.2 ENERGY -146.670830421860
Nuclear energy 31.78790818
Kinetic energy 146.88484398
One electron energy -261.40597522
Two electron energy 82.94723662
Virial ratio 1.99854298
!MCSCF STATE 2.2 DIPOLE MOMENT 0.00000000 0.00000000 -0.08897735
Dipole moment /Debye 0.00000000 0.00000000 -0.22614306
State-averaged charge density matrix saved on record 2141.2 (density set 1)
!MCSCF trans <1.2|DMX|1.1> 0.275254271108 au = 0.699580750362 Debye
!MCSCF trans <2.2|DMY|1.2> 0.275254277355 au = 0.699580766241 Debye
!MCSCF expec <1.1|DMZ|1.1> -0.088977345504 au = -0.226143041787 Debye
!MCSCF expec <1.2|DMZ|1.2> 0.892246828830 au = 2.267716695218 Debye
!MCSCF expec <2.2|DMZ|2.2> -0.088977353305 au = -0.226143061612 Debye
NATURAL ORBITALS
================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py
1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 1 3d0
1 3d2+ 1 3d1- 1 4f1- 1 4f0 1 4f3- 1 4f2+ 1 4f1- 1 4f0 1 4f3- 1 4f2+
1 5g0 1 5g4+ 1 5g1- 1 5g2+ 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 3d0 2 3d2+
2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 4f1- 2 4f0 2 4f3-
2 4f2+ 2 4f1- 2 4f0 2 4f3- 2 4f2+ 2 5g0 2 5g4+ 2 5g1- 2 5g2+ 2 5g3-
3 1s 3 1s 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 3 2py
3 2pz 3 2py 3 2pz 3 3d0 3 3d2+ 3 3d1- 3 3d0 3 3d2+ 3 3d1- 3 3d0
3 3d2+ 3 3d1- 3 4f1- 3 4f0 3 4f3- 3 4f2+ 3 4f1- 3 4f0 3 4f3- 3 4f2+
3 5g0 3 5g4+ 3 5g1- 3 5g2+ 3 5g3-
1.1 2.00000 -15.632121 0.000136 0.000229 -0.000362 0.000839 -0.001266 0.000000 -0.000252 0.000000 0.000057 0.000000
-0.001017 0.000000 0.000967 -0.000071 0.000000 0.000000 0.000335 0.000000 0.000000 0.000417
0.000000 0.000000 0.000000 -0.000047 0.000000 0.000000 0.000000 -0.000187 0.000000 0.000000
0.000090 0.000000 0.000000 0.000000 0.000000 -0.000064 -0.000161 -0.000043 0.000325 -0.000241
0.000000 -0.000025 0.000000 0.000022 0.000000 -0.000054 0.000000 0.000201 -0.000011 0.000000
0.000000 0.000037 0.000000 0.000000 -0.000080 0.000000 0.000000 0.000000 -0.000004 0.000000
0.000000 0.000000 0.000012 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
1.000071 0.001457 0.000694 -0.003088 0.001809 0.000000 0.008797 0.000000 -0.003268 0.000000
-0.004228 0.000000 -0.001544 0.000094 0.000000 0.000000 0.000362 0.000000 0.000000 0.000174
0.000000 0.000000 0.000000 0.000090 0.000000 0.000000 0.000000 0.000138 0.000000 0.000000
0.000071 0.000000 0.000000 0.000000 0.000000
2.1 2.00000 -15.628905 -0.000004 -0.000069 0.000037 0.000003 -0.000024 0.000000 -0.000038 0.000000 -0.000058 0.000000
0.000253 0.000000 -0.000302 0.000005 0.000000 0.000000 -0.000016 0.000000 0.000000 -0.000146
0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 0.000024 0.000000 0.000000
-0.000008 0.000000 0.000000 0.000000 0.000000 1.000039 0.000145 0.000041 -0.000279 0.000163
0.000000 0.000009 0.000000 -0.000029 0.000000 0.000101 0.000000 -0.000170 0.000011 0.000000
0.000000 -0.000035 0.000000 0.000000 0.000066 0.000000 0.000000 0.000000 0.000004 0.000000
0.000000 0.000000 -0.000010 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
-0.000010 -0.000098 -0.000043 0.000467 -0.000317 0.000000 0.000000 0.000000 0.000038 0.000000
0.000065 0.000000 -0.000049 0.000002 0.000000 0.000000 0.000006 0.000000 0.000000 -0.000024
0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000018 0.000000 0.000000
-0.000002 0.000000 0.000000 0.000000 0.000000
3.1 2.00000 -11.313810 0.999566 0.001091 0.001835 -0.002545 -0.002019 0.000000 -0.004579 0.000000 0.000665 0.000000
0.002921 0.000000 0.001839 0.000276 0.000000 0.000000 0.000590 0.000000 0.000000 -0.000533
0.000000 0.000000 0.000000 -0.000277 0.000000 0.000000 0.000000 0.000032 0.000000 0.000000
0.000107 0.000000 0.000000 0.000000 0.000000 -0.000012 -0.000027 -0.000013 0.000104 -0.000110
0.000000 0.000061 0.000000 0.000004 0.000000 0.000002 0.000000 0.000056 0.000007 0.000000
0.000000 -0.000022 0.000000 0.000000 0.000022 0.000000 0.000000 0.000000 0.000005 0.000000
0.000000 0.000000 -0.000013 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
-0.000481 0.001282 -0.000177 0.000243 0.001917 0.000000 0.001266 0.000000 -0.000095 0.000000
0.000333 0.000000 0.000457 0.000062 0.000000 0.000000 0.000155 0.000000 0.000000 0.000087
0.000000 0.000000 0.000000 0.000142 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000
0.000130 0.000000 0.000000 0.000000 0.000000
4.1 2.00000 -1.265153 -0.008689 0.547678 -0.001870 -0.128162 -0.146453 0.000000 -0.382444 0.000000 0.009065 0.000000
0.097871 0.000000 0.096174 0.010594 0.000000 0.000000 0.024035 0.000000 0.000000 0.009903
0.000000 0.000000 0.000000 -0.003795 0.000000 0.000000 0.000000 -0.006674 0.000000 0.000000
0.001591 0.000000 0.000000 0.000000 0.000000 -0.000035 0.001311 -0.000127 0.000869 -0.001292
0.000000 0.000778 0.000000 -0.000103 0.000000 0.000012 0.000000 0.000910 -0.000010 0.000000
0.000000 0.000069 0.000000 0.000000 -0.000356 0.000000 0.000000 0.000000 -0.000016 0.000000
0.000000 0.000000 0.000072 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000
-0.004916 0.779056 -0.005974 -0.062944 -0.081357 0.000000 0.302502 0.000000 -0.001636 0.000000
-0.027293 0.000000 -0.051053 0.004988 0.000000 0.000000 0.018819 0.000000 0.000000 0.021052
0.000000 0.000000 0.000000 0.001814 0.000000 0.000000 0.000000 0.005588 0.000000 0.000000
0.001000 0.000000 0.000000 0.000000 0.000000
5.1 2.00000 -0.945645 0.000015 0.000341 0.000097 -0.000258 -0.001557 0.000000 0.000184 0.000000 0.000026 0.000000
0.000029 0.000000 0.000504 0.000046 0.000000 0.000000 0.000395 0.000000 0.000000 -0.000221
0.000000 0.000000 0.000000 0.000011 0.000000 0.000000 0.000000 0.000092 0.000000 0.000000
-0.000009 0.000000 0.000000 0.000000 0.000000 -0.000009 0.999973 -0.000006 0.000062 -0.000055
0.000000 0.002884 0.000000 -0.000060 0.000000 0.000004 0.000000 0.000489 -0.000001 0.000000
0.000000 -0.000013 0.000000 0.000000 -0.000174 0.000000 0.000000 0.000000 -0.000004 0.000000
0.000000 0.000000 0.000036 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000
0.000009 -0.002910 0.000018 0.000476 0.000129 0.000000 0.002134 0.000000 0.000033 0.000000
-0.000163 0.000000 -0.000157 0.000003 0.000000 0.000000 0.000015 0.000000 0.000000 -0.000238
0.000000 0.000000 0.000000 0.000006 0.000000 0.000000 0.000000 -0.000048 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
6.1 2.00000 -0.650890 -0.000992 0.451751 0.001548 -0.068731 -0.175454 0.000000 -0.230260 0.000000 0.005064 0.000000
0.078382 0.000000 0.088221 0.005396 0.000000 0.000000 0.008596 0.000000 0.000000 -0.009333
0.000000 0.000000 0.000000 -0.002001 0.000000 0.000000 0.000000 -0.001605 0.000000 0.000000
0.000869 0.000000 0.000000 0.000000 0.000000 -0.000121 -0.005371 -0.000320 0.002008 -0.003652
0.000000 0.001898 0.000000 0.000013 0.000000 -0.000024 0.000000 0.002277 0.000040 0.000000
0.000000 -0.000135 0.000000 0.000000 0.000130 0.000000 0.000000 0.000000 0.000034 0.000000
0.000000 0.000000 -0.000126 0.000000 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000
-0.002239 -0.543661 0.000486 -0.030385 -0.032216 0.000000 0.730268 0.000000 -0.008484 0.000000
-0.025386 0.000000 -0.010091 0.004364 0.000000 0.000000 0.018440 0.000000 0.000000 0.024525
0.000000 0.000000 0.000000 0.001115 0.000000 0.000000 0.000000 0.003369 0.000000 0.000000
0.001131 0.000000 0.000000 0.000000 0.000000
7.1 1.64806 -0.455675 0.003215 0.636341 -0.014505 0.105737 0.238182 0.000000 0.705500 0.000000 -0.008246 0.000000
-0.104183 0.000000 -0.128438 -0.007383 0.000000 0.000000 -0.015303 0.000000 0.000000 0.002536
0.000000 0.000000 0.000000 0.001231 0.000000 0.000000 0.000000 -0.001102 0.000000 0.000000
-0.000944 0.000000 0.000000 0.000000 0.000000 -0.000068 -0.028098 0.000026 -0.002810 -0.004165
0.000000 -0.085813 0.000000 0.000408 0.000000 0.000131 0.000000 0.000353 0.000120 0.000000
0.000000 0.000487 0.000000 0.000000 0.001774 0.000000 0.000000 0.000000 0.000045 0.000000
0.000000 0.000000 -0.000481 0.000000 0.000000 0.000051 0.000000 0.000000 0.000000 0.000000
-0.000939 -0.140196 -0.000045 0.000076 -0.079030 0.000000 -0.310235 0.000000 0.002154 0.000000
-0.004615 0.000000 -0.031445 -0.002321 0.000000 0.000000 -0.010656 0.000000 0.000000 -0.018795
0.000000 0.000000 0.000000 -0.001346 0.000000 0.000000 0.000000 -0.003566 0.000000 0.000000
-0.001426 0.000000 0.000000 0.000000 0.000000
8.1 1.60603 -0.444776 0.000000 0.000000 0.000000 0.000000 0.000000 0.579949 0.000000 -0.001490 0.000000 -0.027443
0.000000 -0.058087 0.000000 0.000000 0.000000 -0.007691 0.000000 0.000000 -0.025091 0.000000
0.000000 -0.020554 0.004354 0.000000 0.000000 0.000000 0.007116 0.000000 0.000000 0.000000
0.000000 0.000000 -0.002338 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.007974 0.000000 -0.000059 0.000000 0.000081 0.000000 -0.000558 0.000000 0.000000 0.000000
-0.000017 0.000000 0.000000 -0.000056 0.000000 0.000000 -0.000113 -0.000014 0.000000 0.000000
0.000000 0.000090 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.708168 0.000000 -0.003631 0.000000 -0.012591
0.000000 -0.028287 0.000000 0.000000 0.000000 0.004559 0.000000 0.000000 0.022959 0.000000
0.000000 0.024573 0.001612 0.000000 0.000000 0.000000 0.004924 0.000000 0.000000 0.000000
0.000000 0.000000 0.001400 0.000000 0.000000
9.1 0.99994 -0.180356 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006151 0.000000 0.000339 0.000000 0.000914
0.000000 0.004279 0.000000 0.000000 0.000000 0.000170 0.000000 0.000000 0.000532 0.000000
0.000000 -0.000647 -0.000044 0.000000 0.000000 0.000000 0.000176 0.000000 0.000000 0.000000
0.000000 0.000000 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999363 0.000000 -0.000004 0.000000 0.000066 0.000000 0.000588 0.000000 0.000000 0.000000
-0.000038 0.000000 0.000000 -0.000157 0.000000 0.000000 -0.000160 0.000008 0.000000 0.000000
0.000000 -0.000067 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.011477 0.000000 0.000092 0.000000 -0.000219
0.000000 -0.002335 0.000000 0.000000 0.000000 -0.000084 0.000000 0.000000 -0.000213 0.000000
0.000000 -0.001478 0.000000 0.000000 0.000000 0.000000 -0.000236 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000043 0.000000 0.000000
10.1 0.99170 -0.175684 0.000450 0.094674 -0.002440 0.018267 0.036993 0.000000 0.102271 0.000000 -0.001593 0.000000
-0.015481 0.000000 -0.015844 -0.001439 0.000000 0.000000 -0.003054 0.000000 0.000000 0.000609
0.000000 0.000000 0.000000 0.000164 0.000000 0.000000 0.000000 -0.000811 0.000000 0.000000
-0.000058 0.000000 0.000000 0.000000 0.000000 -0.000101 -0.008851 -0.000125 -0.001083 0.001322
0.000000 0.998784 0.000000 0.000164 0.000000 -0.000293 0.000000 0.000396 -0.000014 0.000000
0.000000 -0.000023 0.000000 0.000000 0.000393 0.000000 0.000000 0.000000 0.000018 0.000000
0.000000 0.000000 -0.000180 0.000000 0.000000 0.000019 0.000000 0.000000 0.000000 0.000000
-0.000129 -0.022118 0.000248 -0.003661 -0.007503 0.000000 -0.044630 0.000000 -0.000188 0.000000
-0.000921 0.000000 -0.003609 -0.000351 0.000000 0.000000 -0.001684 0.000000 0.000000 -0.002301
0.000000 0.000000 0.000000 -0.000235 0.000000 0.000000 0.000000 -0.000518 0.000000 0.000000
-0.000219 0.000000 0.000000 0.000000 0.000000
11.1 0.07415 0.248144 0.000000 0.000000 0.000000 0.000000 0.000000 0.907308 0.000000 0.032622 0.000000 0.010574
0.000000 -0.111068 0.000000 0.000000 0.000000 0.015416 0.000000 0.000000 0.047214 0.000000
0.000000 0.028852 -0.001842 0.000000 0.000000 0.000000 -0.003277 0.000000 0.000000 0.000000
0.000000 0.000000 0.001352 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.012302 0.000000 -0.000232 0.000000 0.000409 0.000000 -0.000939 0.000000 0.000000 0.000000
0.000001 0.000000 0.000000 -0.000196 0.000000 0.000000 0.000022 -0.000004 0.000000 0.000000
0.000000 0.000099 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000017 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.847844 0.000000 -0.008899 0.000000 0.031039
0.000000 0.128552 0.000000 0.000000 0.000000 0.000409 0.000000 0.000000 -0.002221 0.000000
0.000000 -0.006736 0.004547 0.000000 0.000000 0.000000 0.009172 0.000000 0.000000 0.000000
0.000000 0.000000 0.001115 0.000000 0.000000
1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 1 3d2- 1 3d1+
1 4f1+ 1 4f3+ 1 4f2- 1 4f1+ 1 4f3+ 1 4f2- 1 5g2- 1 5g1+ 1 5g4- 1 5g3+
2 2px 2 2px 2 2px 2 2px 2 3d2- 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 3d1+
2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 2 5g2- 2 5g1+ 2 5g4- 2 5g3+
3 2px 3 2px 3 2px 3 2px 3 3d2- 3 3d1+ 3 3d2- 3 3d1+ 3 3d2- 3 3d1+
3 4f1+ 3 4f3+ 3 4f2- 3 4f1+ 3 4f3+ 3 4f2- 3 5g2- 3 5g1+ 3 5g4- 3 5g3+
1.2 1.60603 -0.444776 0.579949 -0.001490 -0.027443 -0.058087 0.000000 -0.007691 0.000000 -0.025091 0.000000 -0.020554
0.004354 0.000000 0.000000 0.007116 0.000000 0.000000 0.000000 -0.002338 0.000000 0.000000
0.007974 -0.000059 0.000081 -0.000558 0.000000 -0.000017 0.000000 -0.000056 0.000000 -0.000113
-0.000014 0.000000 0.000000 0.000090 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000000
0.708168 -0.003631 -0.012591 -0.028287 0.000000 0.004559 0.000000 0.022959 0.000000 0.024573
0.001612 0.000000 0.000000 0.004924 0.000000 0.000000 0.000000 0.001400 0.000000 0.000000
2.2 0.99994 -0.180356 -0.006151 0.000339 0.000914 0.004279 0.000000 0.000170 0.000000 0.000532 0.000000 -0.000647
-0.000044 0.000000 0.000000 0.000176 0.000000 0.000000 0.000000 0.000012 0.000000 0.000000
0.999363 -0.000004 0.000066 0.000588 0.000000 -0.000038 0.000000 -0.000157 0.000000 -0.000160
0.000008 0.000000 0.000000 -0.000067 0.000000 0.000000 0.000000 0.000008 0.000000 0.000000
-0.011477 0.000092 -0.000219 -0.002335 0.000000 -0.000084 0.000000 -0.000213 0.000000 -0.001478
0.000000 0.000000 0.000000 -0.000236 0.000000 0.000000 0.000000 -0.000043 0.000000 0.000000
3.2 0.07415 0.248144 0.907308 0.032622 0.010574 -0.111068 0.000000 0.015416 0.000000 0.047214 0.000000 0.028852
-0.001842 0.000000 0.000000 -0.003277 0.000000 0.000000 0.000000 0.001352 0.000000 0.000000
-0.012302 -0.000232 0.000409 -0.000939 0.000000 0.000001 0.000000 -0.000196 0.000000 0.000022
-0.000004 0.000000 0.000000 0.000099 0.000000 0.000000 0.000000 -0.000017 0.000000 0.000000
-0.847844 -0.008899 0.031039 0.128552 0.000000 0.000409 0.000000 -0.002221 0.000000 -0.006736
0.004547 0.000000 0.000000 0.009172 0.000000 0.000000 0.000000 0.001115 0.000000 0.000000
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 2 3 1 1 2 1 3 2 1 3 1 2 1 2 1 4 1 3 2 3 2 1 2
1 2 1 4 3 2 1 4 1 1 3 2 3 1 3 2 1 1 2 1 5 4 2 3 2 1 3 4 2 1 3 1 5 5 4 3 2 1 2 4
1 2 1 2 3 2 1 4 3 2 4 1 1 3 3 2 1 3 2 1 2 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 2 1 2 1 2 1 1 3 2 1 2 1 1 1 3 2 1 3 2 1 2 2 1 1 4 3 1 2 1 2 3 1 2 4
4 3 2 1 1 3 1 1 2 1 3 2 1 3 2 2 1 2 1 1
Natural orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
CI vector for state symmetry 1
==============================
22aa0 ba0 0.8339041
22ba0 aa0 -0.2783712
22aa0 ab0 -0.2783141
22ab0 aa0 -0.2772188
20aa2 ba0 -0.1135974
22aa0 0ab 0.0832769
2baaa 0ab -0.0805974
02aa0 2ab -0.0764423
02aa0 ba2 -0.0711907
2aaab 0ab 0.0613011
a2a20 ba0 0.0580582
02aa2 ba0 -0.0574784
TOTAL ENERGIES -146.67083042
CI vector for state symmetry 2
==============================
2baa0 2a0 0.0000000 0.8339040
b2aa0 2a0 0.7833032 0.0000000
2aaa0 2b0 0.0000000 -0.2783712
2aba0 2a0 0.0000000 -0.2783142
2aab0 2a0 0.0000000 -0.2772186
a2ab0 2a0 -0.2629484 0.0000000
a2aa0 2b0 -0.2601774 0.0000000
a2ba0 2a0 -0.2601774 0.0000000
22a00 2a0 -0.1916440 0.0000000
b2aa0 aab -0.1293379 0.0000000
baaab 2a0 0.1293379 0.0000000
b2aa0 0a2 -0.1165687 0.0000000
b0aa2 2a0 -0.1165687 0.0000000
2baa0 0a2 0.0000000 -0.1135970
a2aa0 bab 0.0970563 0.0000000
abaab 2a0 -0.0970563 0.0000000
20aab 2a0 0.0000000 -0.0832761
20aab baa 0.0000000 -0.0805972
02a20 2a0 0.0801084 0.0000000
02aab 2a0 0.0000000 0.0764432
0baa2 2a0 0.0000000 -0.0711908
bbaaa aab -0.0682073 0.0000000
baaab baa -0.0682073 0.0000000
20aab aab 0.0000000 0.0613009
aba20 2a0 0.0000000 -0.0580580
0baa0 2a2 0.0000000 -0.0574795
TOTAL ENERGIES -146.70787683 -146.67083042
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 74.74 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700 1380
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP
2 5 1.84 700 1000 2100 2140 2141
GEOM BASIS RHF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI HF INT
CPU TIMES * 53.81 18.60 11.17 10.64 13.22
REAL TIME * 58.01 SEC
DISK USED * 234.68 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 6 ( 6 0 )
Number of active orbitals: 9 ( 6 3 )
Number of external orbitals: 150 ( 93 57 )
State symmetry 1
Number of electrons: 8 Spin symmetry=Triplet Space symmetry=1
Number of states: 1
Number of CSFs: 3756 (5268 determinants, 10584 intermediate states)
State symmetry 2
Number of electrons: 8 Spin symmetry=Triplet Space symmetry=2
Number of states: 2
Number of CSFs: 3804 (5316 determinants, 10584 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 2 3 1 1 2 1 3 2 1 3 1 2 1 2 1 4 1 3 2 3 2 1 2
1 2 1 4 3 2 1 4 1 1 3 2 3 1 3 2 1 1 2 1 5 4 2 3 2 1 3 4 2 1 3 1 5 5 4 3 2 1 2 4
1 2 1 2 3 2 1 4 3 2 4 1 1 3 3 2 1 3 2 1 2 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 2 1 2 1 2 1 1 3 2 1 2 1 1 1 3 2 1 3 2 1 2 2 1 1 4 3 1 2 1 2 3 1 2 4
4 3 2 1 1 3 1 1 2 1 3 2 1 3 2 2 1 2 1 1
Wavefunction dump at record 2142.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.33333
Weight factors for state symmetry 2: 0.33333 0.33333
Number of orbital rotations: 1323 ( 36 Core/Active 558 Core/Virtual 0 Active/Active 729 Active/Virtual)
Total number of variables: 17223
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 40 49 0 -146.68424863 -146.69839023 -0.01414161 0.00552146 0.00001987 0.00017798 0.91D+00 5.56
2 24 44 0 -146.69832251 -146.69841588 -0.00009336 0.00584201 0.00000160 0.00002305 0.72D-01 11.22
3 25 27 0 -146.69841591 -146.69841591 0.00000000 0.00001535 0.00000008 0.00000093 0.12D-03 15.94
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.60D-07
Results for state 1.1
=====================
!MCSCF STATE 1.1 ENERGY -146.687543341947
Nuclear energy 31.78790818
Kinetic energy 146.87742933
One electron energy -261.36430320
Two electron energy 82.88885168
Virial ratio 1.99870718
!MCSCF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 -0.09441309
Dipole moment /Debye 0.00000000 0.00000000 -0.23995843
Results for state 1.2
=====================
!MCSCF STATE 1.2 ENERGY -146.720161041304
Nuclear energy 31.78790818
Kinetic energy 146.65393532
One electron energy -261.67765592
Two electron energy 83.16958670
Virial ratio 2.00045158
!MCSCF STATE 1.2 DIPOLE MOMENT 0.00000000 0.00000000 0.89813293
Dipole moment /Debye 0.00000000 0.00000000 2.28267669
Results for state 2.2
=====================
!MCSCF STATE 2.2 ENERGY -146.687543344261
Nuclear energy 31.78790818
Kinetic energy 146.87742932
One electron energy -261.36430319
Two electron energy 82.88885167
Virial ratio 1.99870718
!MCSCF STATE 2.2 DIPOLE MOMENT 0.00000000 0.00000000 -0.09441311
Dipole moment /Debye 0.00000000 0.00000000 -0.23995848
State-averaged charge density matrix saved on record 2142.2 (density set 1)
!MCSCF trans <1.2|DMX|1.1> 0.278547886163 au = 0.707951736515 Debye
!MCSCF trans <2.2|DMY|1.2> 0.278547891558 au = 0.707951750226 Debye
!MCSCF expec <1.1|DMZ|1.1> -0.094413094691 au = -0.239958433204 Debye
!MCSCF expec <1.2|DMZ|1.2> 0.898132930647 au = 2.282676693873 Debye
!MCSCF expec <2.2|DMZ|2.2> -0.094413111385 au = -0.239958475634 Debye
NATURAL ORBITALS
================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py
1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 1 3d0
1 3d2+ 1 3d1- 1 4f1- 1 4f0 1 4f3- 1 4f2+ 1 4f1- 1 4f0 1 4f3- 1 4f2+
1 5g0 1 5g4+ 1 5g1- 1 5g2+ 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 3d0 2 3d2+
2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 4f1- 2 4f0 2 4f3-
2 4f2+ 2 4f1- 2 4f0 2 4f3- 2 4f2+ 2 5g0 2 5g4+ 2 5g1- 2 5g2+ 2 5g3-
3 1s 3 1s 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 3 2py
3 2pz 3 2py 3 2pz 3 3d0 3 3d2+ 3 3d1- 3 3d0 3 3d2+ 3 3d1- 3 3d0
3 3d2+ 3 3d1- 3 4f1- 3 4f0 3 4f3- 3 4f2+ 3 4f1- 3 4f0 3 4f3- 3 4f2+
3 5g0 3 5g4+ 3 5g1- 3 5g2+ 3 5g3-
1.1 2.00000 -15.633708 0.000135 0.000159 -0.000356 0.000825 -0.001298 0.000000 -0.000321 0.000000 0.000060 0.000000
-0.001001 0.000000 0.000976 -0.000070 0.000000 0.000000 0.000334 0.000000 0.000000 0.000415
0.000000 0.000000 0.000000 -0.000046 0.000000 0.000000 0.000000 -0.000185 0.000000 0.000000
0.000089 0.000000 0.000000 0.000000 0.000000 -0.000093 -0.000157 -0.000043 0.000324 -0.000240
0.000000 -0.000020 0.000000 0.000022 0.000000 -0.000054 0.000000 0.000200 -0.000011 0.000000
0.000000 0.000037 0.000000 0.000000 -0.000080 0.000000 0.000000 0.000000 -0.000004 0.000000
0.000000 0.000000 0.000012 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
1.000063 0.001438 0.000698 -0.003057 0.001821 0.000000 0.008798 0.000000 -0.003247 0.000000
-0.004213 0.000000 -0.001533 0.000097 0.000000 0.000000 0.000362 0.000000 0.000000 0.000173
0.000000 0.000000 0.000000 0.000090 0.000000 0.000000 0.000000 0.000137 0.000000 0.000000
0.000071 0.000000 0.000000 0.000000 0.000000
2.1 2.00000 -15.629193 -0.000004 -0.000062 0.000037 0.000003 -0.000024 0.000000 -0.000036 0.000000 -0.000058 0.000000
0.000254 0.000000 -0.000301 0.000005 0.000000 0.000000 -0.000016 0.000000 0.000000 -0.000146
0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 0.000024 0.000000 0.000000
-0.000008 0.000000 0.000000 0.000000 0.000000 1.000039 0.000145 0.000041 -0.000279 0.000163
0.000000 0.000012 0.000000 -0.000031 0.000000 0.000099 0.000000 -0.000171 0.000011 0.000000
0.000000 -0.000035 0.000000 0.000000 0.000066 0.000000 0.000000 0.000000 0.000004 0.000000
0.000000 0.000000 -0.000010 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
0.000019 -0.000097 -0.000043 0.000467 -0.000317 0.000000 0.000001 0.000000 0.000038 0.000000
0.000065 0.000000 -0.000050 0.000002 0.000000 0.000000 0.000006 0.000000 0.000000 -0.000024
0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000018 0.000000 0.000000
-0.000002 0.000000 0.000000 0.000000 0.000000
3.1 2.00000 -11.309948 0.999494 0.000589 0.001932 -0.002668 -0.002134 0.000000 -0.005438 0.000000 0.000858 0.000000
0.003288 0.000000 0.002063 0.000287 0.000000 0.000000 0.000545 0.000000 0.000000 -0.000569
0.000000 0.000000 0.000000 -0.000271 0.000000 0.000000 0.000000 0.000049 0.000000 0.000000
0.000104 0.000000 0.000000 0.000000 0.000000 -0.000012 -0.000014 -0.000013 0.000107 -0.000110
0.000000 0.000085 0.000000 0.000004 0.000000 0.000002 0.000000 0.000057 0.000007 0.000000
0.000000 -0.000022 0.000000 0.000000 0.000022 0.000000 0.000000 0.000000 0.000005 0.000000
0.000000 0.000000 -0.000013 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
-0.000479 0.001367 -0.000194 0.000372 0.002053 0.000000 0.001451 0.000000 -0.000083 0.000000
0.000435 0.000000 0.000501 0.000062 0.000000 0.000000 0.000179 0.000000 0.000000 0.000119
0.000000 0.000000 0.000000 0.000144 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000
0.000130 0.000000 0.000000 0.000000 0.000000
4.1 2.00000 -1.265126 -0.008654 0.568361 -0.002788 -0.124248 -0.134340 0.000000 -0.358942 0.000000 0.008596 0.000000
0.093541 0.000000 0.091983 0.010263 0.000000 0.000000 0.023249 0.000000 0.000000 0.009649
0.000000 0.000000 0.000000 -0.003725 0.000000 0.000000 0.000000 -0.006687 0.000000 0.000000
0.001577 0.000000 0.000000 0.000000 0.000000 -0.000041 0.000947 -0.000125 0.000729 -0.001409
0.000000 -0.000368 0.000000 -0.000087 0.000000 0.000007 0.000000 0.000907 -0.000006 0.000000
0.000000 0.000093 0.000000 0.000000 -0.000293 0.000000 0.000000 0.000000 -0.000015 0.000000
0.000000 0.000000 0.000056 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000
-0.004917 0.773429 -0.005751 -0.063467 -0.085810 0.000000 0.291221 0.000000 -0.001570 0.000000
-0.027896 0.000000 -0.052351 0.004898 0.000000 0.000000 0.018386 0.000000 0.000000 0.020334
0.000000 0.000000 0.000000 0.001763 0.000000 0.000000 0.000000 0.005469 0.000000 0.000000
0.000956 0.000000 0.000000 0.000000 0.000000
5.1 2.00000 -0.945928 0.000017 0.000377 0.000076 -0.000161 -0.001344 0.000000 0.000351 0.000000 0.000016 0.000000
-0.000059 0.000000 0.000531 0.000038 0.000000 0.000000 0.000366 0.000000 0.000000 -0.000225
0.000000 0.000000 0.000000 0.000013 0.000000 0.000000 0.000000 0.000087 0.000000 0.000000
-0.000009 0.000000 0.000000 0.000000 0.000000 -0.000011 0.999953 -0.000011 0.000088 -0.000084
0.000000 0.002610 0.000000 -0.000046 0.000000 -0.000016 0.000000 0.000447 0.000000 0.000000
0.000000 -0.000014 0.000000 0.000000 -0.000143 0.000000 0.000000 0.000000 -0.000003 0.000000
0.000000 0.000000 0.000030 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
0.000010 -0.003946 0.000026 0.000447 0.000077 0.000000 0.002370 0.000000 0.000028 0.000000
-0.000192 0.000000 -0.000166 0.000003 0.000000 0.000000 0.000011 0.000000 0.000000 -0.000241
0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000049 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
6.1 2.00000 -0.653922 -0.000940 0.469559 0.000430 -0.064694 -0.155362 0.000000 -0.210253 0.000000 0.004558 0.000000
0.072034 0.000000 0.083846 0.004999 0.000000 0.000000 0.007906 0.000000 0.000000 -0.009464
0.000000 0.000000 0.000000 -0.001927 0.000000 0.000000 0.000000 -0.001747 0.000000 0.000000
0.000860 0.000000 0.000000 0.000000 0.000000 -0.000119 -0.007282 -0.000298 0.001727 -0.003642
0.000000 0.001068 0.000000 0.000018 0.000000 -0.000012 0.000000 0.002270 0.000040 0.000000
0.000000 -0.000086 0.000000 0.000000 0.000148 0.000000 0.000000 0.000000 0.000031 0.000000
0.000000 0.000000 -0.000125 0.000000 0.000000 0.000011 0.000000 0.000000 0.000000 0.000000
-0.002340 -0.551305 0.000512 -0.032190 -0.040148 0.000000 0.717792 0.000000 -0.008385 0.000000
-0.026834 0.000000 -0.013137 0.004280 0.000000 0.000000 0.017908 0.000000 0.000000 0.023367
0.000000 0.000000 0.000000 0.001069 0.000000 0.000000 0.000000 0.003207 0.000000 0.000000
0.001084 0.000000 0.000000 0.000000 0.000000
7.1 1.64115 -0.450156 0.004611 0.608411 -0.012390 0.106326 0.266125 0.000000 0.724792 0.000000 -0.006426 0.000000
-0.123920 0.000000 -0.143220 -0.007144 0.000000 0.000000 -0.013121 0.000000 0.000000 0.003456
0.000000 0.000000 0.000000 0.001972 0.000000 0.000000 0.000000 -0.000028 0.000000 0.000000
-0.000909 0.000000 0.000000 0.000000 0.000000 -0.000035 -0.027908 0.000124 -0.003456 -0.003046
0.000000 -0.085289 0.000000 0.000390 0.000000 0.000121 0.000000 -0.000006 0.000106 0.000000
0.000000 0.000546 0.000000 0.000000 0.001661 0.000000 0.000000 0.000000 0.000031 0.000000
0.000000 0.000000 -0.000425 0.000000 0.000000 0.000047 0.000000 0.000000 0.000000 0.000000
-0.000944 -0.156818 -0.001276 -0.001589 -0.087191 0.000000 -0.353088 0.000000 0.002150 0.000000
-0.003128 0.000000 -0.028186 -0.002562 0.000000 0.000000 -0.011510 0.000000 0.000000 -0.019536
0.000000 0.000000 0.000000 -0.001380 0.000000 0.000000 0.000000 -0.003637 0.000000 0.000000
-0.001476 0.000000 0.000000 0.000000 0.000000
8.1 1.61020 -0.445618 0.000000 0.000000 0.000000 0.000000 0.000000 0.582150 0.000000 -0.001661 0.000000 -0.028121
0.000000 -0.058649 0.000000 0.000000 0.000000 -0.007742 0.000000 0.000000 -0.025374 0.000000
0.000000 -0.021011 0.004368 0.000000 0.000000 0.000000 0.007082 0.000000 0.000000 0.000000
0.000000 0.000000 -0.002326 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.008042 0.000000 -0.000064 0.000000 0.000093 0.000000 -0.000591 0.000000 0.000000 0.000000
-0.000016 0.000000 0.000000 -0.000059 0.000000 0.000000 -0.000098 -0.000014 0.000000 0.000000
0.000000 0.000088 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.708029 0.000000 -0.003608 0.000000 -0.013290
0.000000 -0.028695 0.000000 0.000000 0.000000 0.004610 0.000000 0.000000 0.023013 0.000000
0.000000 0.024482 0.001651 0.000000 0.000000 0.000000 0.004959 0.000000 0.000000 0.000000
0.000000 0.000000 0.001403 0.000000 0.000000
9.1 0.99994 -0.180616 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006281 0.000000 0.000333 0.000000 0.000878
0.000000 0.004311 0.000000 0.000000 0.000000 0.000170 0.000000 0.000000 0.000527 0.000000
0.000000 -0.000599 -0.000045 0.000000 0.000000 0.000000 0.000169 0.000000 0.000000 0.000000
0.000000 0.000000 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999404 0.000000 -0.000007 0.000000 0.000074 0.000000 0.000519 0.000000 0.000000 0.000000
-0.000037 0.000000 0.000000 -0.000143 0.000000 0.000000 -0.000194 0.000006 0.000000 0.000000
0.000000 -0.000055 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.011430 0.000000 0.000085 0.000000 -0.000177
0.000000 -0.002315 0.000000 0.000000 0.000000 -0.000085 0.000000 0.000000 -0.000216 0.000000
0.000000 -0.001452 -0.000001 0.000000 0.000000 0.000000 -0.000233 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000043 0.000000 0.000000
10.1 0.99184 -0.176005 0.000585 0.093348 -0.002055 0.017358 0.040720 0.000000 0.102168 0.000000 -0.001160 0.000000
-0.017989 0.000000 -0.017678 -0.001328 0.000000 0.000000 -0.002477 0.000000 0.000000 0.000661
0.000000 0.000000 0.000000 0.000272 0.000000 0.000000 0.000000 -0.000637 0.000000 0.000000
-0.000041 0.000000 0.000000 0.000000 0.000000 -0.000087 -0.008331 -0.000098 -0.001109 0.001290
0.000000 0.998760 0.000000 0.000143 0.000000 -0.000254 0.000000 0.000321 -0.000017 0.000000
0.000000 0.000004 0.000000 0.000000 0.000292 0.000000 0.000000 0.000000 0.000013 0.000000
0.000000 0.000000 -0.000151 0.000000 0.000000 0.000017 0.000000 0.000000 0.000000 0.000000
-0.000176 -0.023683 0.000032 -0.004268 -0.009725 0.000000 -0.047434 0.000000 -0.000226 0.000000
-0.000957 0.000000 -0.003360 -0.000350 0.000000 0.000000 -0.001675 0.000000 0.000000 -0.002266
0.000000 0.000000 0.000000 -0.000226 0.000000 0.000000 0.000000 -0.000497 0.000000 0.000000
-0.000216 0.000000 0.000000 0.000000 0.000000
11.1 0.06718 0.258032 0.000000 0.000000 0.000000 0.000000 0.000000 0.940070 0.000000 0.033031 0.000000 -0.016449
0.000000 -0.133929 0.000000 0.000000 0.000000 0.016098 0.000000 0.000000 0.047216 0.000000
0.000000 0.026463 -0.001425 0.000000 0.000000 0.000000 -0.001746 0.000000 0.000000 0.000000
0.000000 0.000000 0.001151 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.011508 0.000000 -0.000202 0.000000 0.000347 0.000000 -0.000759 0.000000 0.000000 0.000000
-0.000004 0.000000 0.000000 -0.000158 0.000000 0.000000 -0.000040 -0.000007 0.000000 0.000000
0.000000 0.000104 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000017 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.861886 0.000000 -0.009675 0.000000 0.041960
0.000000 0.142655 0.000000 0.000000 0.000000 0.000159 0.000000 0.000000 -0.002772 0.000000
0.000000 -0.006402 0.004528 0.000000 0.000000 0.000000 0.009111 0.000000 0.000000 0.000000
0.000000 0.000000 0.001120 0.000000 0.000000
12.1 0.01238 0.784899 -0.030579 -0.414596 -0.282275 0.451040 1.189448 0.000000 -0.995714 0.000000 -0.164226 0.000000
0.024459 0.000000 0.321661 -0.064742 0.000000 0.000000 -0.179510 0.000000 0.000000 -0.074424
0.000000 0.000000 0.000000 -0.006884 0.000000 0.000000 0.000000 -0.011687 0.000000 0.000000
-0.002728 0.000000 0.000000 0.000000 0.000000 -0.000746 -0.032672 -0.001166 0.000218 -0.013170
0.000000 0.043931 0.000000 -0.000031 0.000000 -0.000415 0.000000 0.011589 0.000028 0.000000
0.000000 0.002030 0.000000 0.000000 -0.000620 0.000000 0.000000 0.000000 -0.000084 0.000000
0.000000 0.000000 0.000029 0.000000 0.000000 0.000019 0.000000 0.000000 0.000000 0.000000
-0.018907 -0.503948 -0.041053 -0.152065 -0.245556 0.000000 -0.646124 0.000000 -0.016627 0.000000
0.011582 0.000000 0.014188 -0.000638 0.000000 0.000000 -0.010657 0.000000 0.000000 -0.010687
0.000000 0.000000 0.000000 0.000368 0.000000 0.000000 0.000000 -0.005802 0.000000 0.000000
-0.002349 0.000000 0.000000 0.000000 0.000000
1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 1 3d2- 1 3d1+
1 4f1+ 1 4f3+ 1 4f2- 1 4f1+ 1 4f3+ 1 4f2- 1 5g2- 1 5g1+ 1 5g4- 1 5g3+
2 2px 2 2px 2 2px 2 2px 2 3d2- 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 3d1+
2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 2 5g2- 2 5g1+ 2 5g4- 2 5g3+
3 2px 3 2px 3 2px 3 2px 3 3d2- 3 3d1+ 3 3d2- 3 3d1+ 3 3d2- 3 3d1+
3 4f1+ 3 4f3+ 3 4f2- 3 4f1+ 3 4f3+ 3 4f2- 3 5g2- 3 5g1+ 3 5g4- 3 5g3+
1.2 1.61020 -0.445618 0.582150 -0.001661 -0.028121 -0.058649 0.000000 -0.007742 0.000000 -0.025374 0.000000 -0.021011
0.004368 0.000000 0.000000 0.007082 0.000000 0.000000 0.000000 -0.002326 0.000000 0.000000
0.008042 -0.000064 0.000093 -0.000591 0.000000 -0.000016 0.000000 -0.000059 0.000000 -0.000098
-0.000014 0.000000 0.000000 0.000088 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000
0.708029 -0.003608 -0.013290 -0.028695 0.000000 0.004610 0.000000 0.023013 0.000000 0.024482
0.001651 0.000000 0.000000 0.004959 0.000000 0.000000 0.000000 0.001403 0.000000 0.000000
2.2 0.99994 -0.180616 -0.006281 0.000333 0.000878 0.004311 0.000000 0.000170 0.000000 0.000527 0.000000 -0.000599
-0.000045 0.000000 0.000000 0.000169 0.000000 0.000000 0.000000 0.000013 0.000000 0.000000
0.999404 -0.000007 0.000074 0.000519 0.000000 -0.000037 0.000000 -0.000143 0.000000 -0.000194
0.000006 0.000000 0.000000 -0.000055 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000
-0.011430 0.000085 -0.000177 -0.002315 0.000000 -0.000085 0.000000 -0.000216 0.000000 -0.001452
-0.000001 0.000000 0.000000 -0.000233 0.000000 0.000000 0.000000 -0.000043 0.000000 0.000000
3.2 0.06718 0.258032 0.940071 0.033031 -0.016449 -0.133929 0.000000 0.016098 0.000000 0.047216 0.000000 0.026462
-0.001425 0.000000 0.000000 -0.001746 0.000000 0.000000 0.000000 0.001151 0.000000 0.000000
-0.011508 -0.000202 0.000347 -0.000759 0.000000 -0.000004 0.000000 -0.000158 0.000000 -0.000040
-0.000007 0.000000 0.000000 0.000104 0.000000 0.000000 0.000000 -0.000017 0.000000 0.000000
-0.861886 -0.009675 0.041960 0.142655 0.000000 0.000159 0.000000 -0.002772 0.000000 -0.006402
0.004528 0.000000 0.000000 0.009111 0.000000 0.000000 0.000000 0.001120 0.000000 0.000000
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 1 1 2 3 1 2 1 1 3 2 3 1 2 1 2 1 4 1 3 2 3 2 1 2
1 2 1 4 3 2 1 4 1 1 3 2 3 1 3 2 1 1 2 1 5 4 2 3 2 1 3 4 2 1 3 1 5 5 4 3 2 1 2 4
1 2 1 2 3 2 1 4 3 2 4 1 1 3 3 2 1 3 2 1 2 1 1 1 1
Natural orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
CI vector for state symmetry 1
==============================
22aa00 ba0 0.8339990
22ba00 aa0 -0.2783569
22aa00 ab0 -0.2783074
22ab00 aa0 -0.2773347
20aa20 ba0 -0.1098895
2baaa0 0ab -0.0776341
22aa00 0ab 0.0727210
02aa00 2ab -0.0670174
02aa00 ba2 -0.0643362
2aaab0 0ab 0.0587877
a2a200 ba0 0.0573618
02aa20 ba0 -0.0527911
TOTAL ENERGIES -146.68754334
CI vector for state symmetry 2
==============================
2baa00 2a0 0.0000000 0.8339990
b2aa00 2a0 0.7886818 0.0000000
2aaa00 2b0 0.0000000 -0.2783569
2aba00 2a0 0.0000000 -0.2783074
2aab00 2a0 0.0000000 -0.2773347
a2ab00 2a0 -0.2640152 0.0000000
a2ba00 2a0 -0.2623333 0.0000000
a2aa00 2b0 -0.2623333 0.0000000
22a000 2a0 -0.1913972 0.0000000
baaab0 2a0 0.1133968 0.0000000
b2aa00 aab -0.1133968 0.0000000
b0aa20 2a0 -0.1131187 0.0000000
b2aa00 0a2 -0.1131187 0.0000000
2baa00 0a2 0.0000000 -0.1098897
abaab0 2a0 -0.0867205 0.0000000
a2aa00 bab 0.0867205 0.0000000
02a200 2a0 0.0828932 0.0000000
20aab0 baa 0.0000000 -0.0776341
20aab0 2a0 0.0000000 -0.0727213
02aa0b 2a0 -0.0678309 0.0000000
baaab0 baa -0.0677668 0.0000000
bbaaa0 aab -0.0677668 0.0000000
02aab0 2a0 0.0000000 0.0670172
0baa20 2a0 0.0000000 -0.0643362
20aab0 aab 0.0000000 0.0587875
aba200 2a0 0.0000000 -0.0573617
0baa00 2a2 0.0000000 -0.0527911
TOTAL ENERGIES -146.72016104 -146.68754334
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 77.30 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700 1380
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP
2 6 2.48 700 1000 2100 2140 2141 2142
GEOM BASIS RHF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI HF INT
CPU TIMES * 73.98 20.17 18.60 11.17 10.64 13.22
REAL TIME * 80.13 SEC
DISK USED * 234.68 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 5 ( 5 0 )
Number of active orbitals: 10 ( 7 3 )
Number of external orbitals: 150 ( 93 57 )
State symmetry 1
Number of electrons: 10 Spin symmetry=Triplet Space symmetry=1
Number of states: 1
Number of CSFs: 14784 (21952 determinants, 44100 intermediate states)
State symmetry 2
Number of electrons: 10 Spin symmetry=Triplet Space symmetry=2
Number of states: 2
Number of CSFs: 14916 (22148 determinants, 44100 intermediate states)
Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 1 1 2 3 1 2 1 1 3 2 3 1 2 1 2 1 4 1 3 2 3 2 1 2
1 2 1 4 3 2 1 4 1 1 3 2 3 1 3 2 1 1 2 1 5 4 2 3 2 1 3 4 2 1 3 1 5 5 4 3 2 1 2 4
1 2 1 2 3 2 1 4 3 2 4 1 1 3 3 2 1 3 2 1 2 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 2 1 2 1 2 1 1 3 2 1 2 1 1 1 3 2 1 3 2 1 2 2 1 1 4 3 1 2 1 2 3 1 2 4
4 3 2 1 1 3 1 1 2 1 3 2 1 3 2 2 1 2 1 1
Wavefunction dump at record 2143.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.33333
Weight factors for state symmetry 2: 0.33333 0.33333
Number of orbital rotations: 1322 ( 35 Core/Active 465 Core/Virtual 0 Active/Active 822 Active/Virtual)
Total number of variables: 67570
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 70 54 0 -146.71085060 -146.72056958 -0.00971898 0.02477204 0.00000551 0.01110870 0.83D+00 11.98
2 36 56 0 -146.72192931 -146.72403972 -0.00211041 0.02020961 0.00000005 0.00630784 0.28D+00 25.11
3 36 51 0 -146.72465849 -146.72524602 -0.00058753 0.01099834 0.00000001 0.00281100 0.15D+00 37.81
4 35 46 0 -146.72529429 -146.72531783 -0.00002354 0.00336016 0.00000000 0.00030745 0.29D-01 49.27
5 24 33 0 -146.72531792 -146.72531793 -0.00000001 0.00005136 0.00000040 0.00001071 0.58D-03 58.06
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.69D-06
Results for state 1.1
=====================
!MCSCF STATE 1.1 ENERGY -146.709499784168
Nuclear energy 31.78790818
Kinetic energy 147.02313790
One electron energy -261.47935732
Two electron energy 82.98194936
Virial ratio 1.99786674
!MCSCF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 -0.11529204
Dipole moment /Debye 0.00000000 0.00000000 -0.29302394
Results for state 1.2
=====================
!MCSCF STATE 1.2 ENERGY -146.756954226380
Nuclear energy 31.78790818
Kinetic energy 146.62351656
One electron energy -261.58045166
Two electron energy 83.03558925
Virial ratio 2.00091007
!MCSCF STATE 1.2 DIPOLE MOMENT 0.00000000 0.00000000 0.84261051
Dipole moment /Debye 0.00000000 0.00000000 2.14156203
Results for state 2.2
=====================
!MCSCF STATE 2.2 ENERGY -146.709499768767
Nuclear energy 31.78790818
Kinetic energy 147.02313788
One electron energy -261.47935727
Two electron energy 82.98194933
Virial ratio 1.99786674
!MCSCF STATE 2.2 DIPOLE MOMENT 0.00000000 0.00000000 -0.11529212
Dipole moment /Debye 0.00000000 0.00000000 -0.29302416
State-averaged charge density matrix saved on record 2143.2 (density set 1)
!MCSCF trans <1.2|DMX|1.1> 0.271197108660 au = 0.689269147427 Debye
!MCSCF trans <2.2|DMY|1.2> 0.271197154281 au = 0.689269263376 Debye
!MCSCF expec <1.1|DMZ|1.1> -0.115292040089 au = -0.293023943250 Debye
!MCSCF expec <1.2|DMZ|1.2> 0.842610512111 au = 2.141562025371 Debye
!MCSCF expec <2.2|DMZ|2.2> -0.115292123663 au = -0.293024155660 Debye
NATURAL ORBITALS
================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py
1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 1 3d0
1 3d2+ 1 3d1- 1 4f1- 1 4f0 1 4f3- 1 4f2+ 1 4f1- 1 4f0 1 4f3- 1 4f2+
1 5g0 1 5g4+ 1 5g1- 1 5g2+ 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 3d0 2 3d2+
2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 4f1- 2 4f0 2 4f3-
2 4f2+ 2 4f1- 2 4f0 2 4f3- 2 4f2+ 2 5g0 2 5g4+ 2 5g1- 2 5g2+ 2 5g3-
3 1s 3 1s 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 3 2py
3 2pz 3 2py 3 2pz 3 3d0 3 3d2+ 3 3d1- 3 3d0 3 3d2+ 3 3d1- 3 3d0
3 3d2+ 3 3d1- 3 4f1- 3 4f0 3 4f3- 3 4f2+ 3 4f1- 3 4f0 3 4f3- 3 4f2+
3 5g0 3 5g4+ 3 5g1- 3 5g2+ 3 5g3-
1.1 2.00000 -15.628125 -0.000004 -0.000054 0.000037 0.000000 -0.000028 0.000000 -0.000047 0.000000 -0.000058 0.000000
0.000255 0.000000 -0.000299 0.000005 0.000000 0.000000 -0.000015 0.000000 0.000000 -0.000146
0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 0.000024 0.000000 0.000000
-0.000008 0.000000 0.000000 0.000000 0.000000 1.000039 0.000145 0.000041 -0.000279 0.000163
0.000000 0.000006 0.000000 -0.000027 0.000000 0.000104 0.000000 -0.000168 0.000011 0.000000
0.000000 -0.000035 0.000000 0.000000 0.000066 0.000000 0.000000 0.000000 0.000004 0.000000
0.000000 0.000000 -0.000010 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
-0.000144 -0.000096 -0.000043 0.000466 -0.000320 0.000000 0.000014 0.000000 0.000038 0.000000
0.000064 0.000000 -0.000050 0.000003 0.000000 0.000000 0.000006 0.000000 0.000000 -0.000023
0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000018 0.000000 0.000000
-0.000002 0.000000 0.000000 0.000000 0.000000
2.1 2.00000 -15.623492 0.000167 0.001853 -0.000334 0.000640 -0.001697 0.000000 -0.001080 0.000000 0.000054 0.000000
-0.000797 0.000000 0.001226 -0.000044 0.000000 0.000000 0.000364 0.000000 0.000000 0.000412
0.000000 0.000000 0.000000 -0.000048 0.000000 0.000000 0.000000 -0.000181 0.000000 0.000000
0.000081 0.000000 0.000000 0.000000 0.000000 0.000069 -0.000174 -0.000044 0.000332 -0.000251
0.000000 -0.000021 0.000000 0.000023 0.000000 -0.000055 0.000000 0.000208 -0.000011 0.000000
0.000000 0.000038 0.000000 0.000000 -0.000081 0.000000 0.000000 0.000000 -0.000004 0.000000
0.000000 0.000000 0.000012 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
0.999936 0.001673 0.000936 -0.003245 0.001613 0.000000 0.010078 0.000000 -0.003136 0.000000
-0.004334 0.000000 -0.001631 0.000128 0.000000 0.000000 0.000390 0.000000 0.000000 0.000186
0.000000 0.000000 0.000000 0.000096 0.000000 0.000000 0.000000 0.000130 0.000000 0.000000
0.000071 0.000000 0.000000 0.000000 0.000000
3.1 2.00000 -11.304403 0.999469 -0.003524 0.002020 -0.001830 -0.000967 0.000000 -0.003260 0.000000 0.000763 0.000000
0.002631 0.000000 0.001373 0.000257 0.000000 0.000000 0.000450 0.000000 0.000000 -0.000562
0.000000 0.000000 0.000000 -0.000253 0.000000 0.000000 0.000000 0.000089 0.000000 0.000000
0.000094 0.000000 0.000000 0.000000 0.000000 -0.000012 0.000013 -0.000011 0.000096 -0.000088
0.000000 0.000085 0.000000 0.000004 0.000000 0.000002 0.000000 0.000044 0.000007 0.000000
0.000000 -0.000022 0.000000 0.000000 0.000023 0.000000 0.000000 0.000000 0.000005 0.000000
0.000000 0.000000 -0.000013 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
-0.000478 0.000238 -0.000160 0.000692 0.002488 0.000000 -0.002328 0.000000 -0.000055 0.000000
0.000594 0.000000 0.000759 0.000030 0.000000 0.000000 0.000017 0.000000 0.000000 -0.000072
0.000000 0.000000 0.000000 0.000130 0.000000 0.000000 0.000000 -0.000046 0.000000 0.000000
0.000117 0.000000 0.000000 0.000000 0.000000
4.1 2.00000 -0.947330 -0.005367 0.038573 -0.002089 -0.044712 0.016094 0.000000 -0.114112 0.000000 0.003260 0.000000
0.014934 0.000000 0.006323 0.003739 0.000000 0.000000 0.011172 0.000000 0.000000 0.014206
0.000000 0.000000 0.000000 -0.001261 0.000000 0.000000 0.000000 -0.003546 0.000000 0.000000
0.000526 0.000000 0.000000 0.000000 0.000000 0.000067 0.040649 0.000143 -0.000773 0.001808
0.000000 -0.000736 0.000000 -0.000090 0.000000 0.000023 0.000000 -0.001064 -0.000038 0.000000
0.000000 0.000129 0.000000 0.000000 -0.000380 0.000000 0.000000 0.000000 -0.000037 0.000000
0.000000 0.000000 0.000151 0.000000 0.000000 -0.000012 0.000000 0.000000 0.000000 0.000000
-0.001776 0.936695 -0.005249 -0.020306 -0.028154 0.000000 -0.301081 0.000000 0.004734 0.000000
-0.000552 0.000000 -0.026704 0.000349 0.000000 0.000000 0.000070 0.000000 0.000000 -0.002518
0.000000 0.000000 0.000000 0.000446 0.000000 0.000000 0.000000 0.001462 0.000000 0.000000
-0.000087 0.000000 0.000000 0.000000 0.000000
5.1 2.00000 -0.944880 0.000205 -0.000412 0.000186 0.001211 -0.002401 0.000000 0.003797 0.000000 -0.000086 0.000000
-0.000365 0.000000 0.000421 -0.000079 0.000000 0.000000 0.000015 0.000000 0.000000 -0.000784
0.000000 0.000000 0.000000 0.000054 0.000000 0.000000 0.000000 0.000217 0.000000 0.000000
-0.000027 0.000000 0.000000 0.000000 0.000000 -0.000010 0.999156 -0.000006 0.000052 -0.000078
0.000000 0.003357 0.000000 -0.000076 0.000000 0.000035 0.000000 0.000620 -0.000001 0.000000
0.000000 -0.000016 0.000000 0.000000 -0.000207 0.000000 0.000000 0.000000 -0.000004 0.000000
0.000000 0.000000 0.000039 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000
0.000066 -0.035808 0.000198 0.001174 0.001117 0.000000 0.013247 0.000000 -0.000140 0.000000
-0.000152 0.000000 0.000758 -0.000004 0.000000 0.000000 0.000036 0.000000 0.000000 -0.000129
0.000000 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 -0.000096 0.000000 0.000000
0.000005 0.000000 0.000000 0.000000 0.000000
6.1 1.97931 -0.963063 -0.000764 0.773341 0.002044 -0.126641 -0.201331 0.000000 -0.373833 0.000000 0.008814 0.000000
0.117007 0.000000 0.118754 0.009941 0.000000 0.000000 0.018796 0.000000 0.000000 -0.001478
0.000000 0.000000 0.000000 -0.003713 0.000000 0.000000 0.000000 -0.005462 0.000000 0.000000
0.001620 0.000000 0.000000 0.000000 0.000000 -0.000129 -0.006215 -0.000287 0.001562 -0.003597
0.000000 -0.000225 0.000000 -0.000022 0.000000 0.000017 0.000000 0.002111 0.000038 0.000000
0.000000 -0.000024 0.000000 0.000000 0.000083 0.000000 0.000000 0.000000 0.000021 0.000000
0.000000 0.000000 -0.000098 0.000000 0.000000 0.000009 0.000000 0.000000 0.000000 0.000000
-0.007088 0.168611 -0.000403 -0.070757 -0.094556 0.000000 0.695192 0.000000 -0.006690 0.000000
-0.046767 0.000000 -0.052912 0.006350 0.000000 0.000000 0.023826 0.000000 0.000000 0.028093
0.000000 0.000000 0.000000 0.001842 0.000000 0.000000 0.000000 0.005625 0.000000 0.000000
0.001368 0.000000 0.000000 0.000000 0.000000
7.1 1.65498 -0.447287 0.004103 0.566004 -0.016263 0.115403 0.256665 0.000000 0.742386 0.000000 -0.009460 0.000000
-0.117210 0.000000 -0.139576 -0.008027 0.000000 0.000000 -0.015683 0.000000 0.000000 0.004776
0.000000 0.000000 0.000000 0.001827 0.000000 0.000000 0.000000 -0.000084 0.000000 0.000000
-0.001085 0.000000 0.000000 0.000000 0.000000 -0.000053 -0.027485 0.000063 -0.003041 -0.003768
0.000000 -0.085339 0.000000 0.000419 0.000000 0.000128 0.000000 -0.000055 0.000118 0.000000
0.000000 0.000493 0.000000 0.000000 0.001793 0.000000 0.000000 0.000000 0.000042 0.000000
0.000000 0.000000 -0.000471 0.000000 0.000000 0.000050 0.000000 0.000000 0.000000 0.000000
-0.000664 -0.137405 -0.001956 0.007092 -0.065607 0.000000 -0.397268 0.000000 0.002674 0.000000
0.005676 0.000000 -0.019850 -0.002912 0.000000 0.000000 -0.012161 0.000000 0.000000 -0.019756
0.000000 0.000000 0.000000 -0.001430 0.000000 0.000000 0.000000 -0.003685 0.000000 0.000000
-0.001522 0.000000 0.000000 0.000000 0.000000
8.1 1.61401 -0.444504 0.000000 0.000000 0.000000 0.000000 0.000000 0.580727 0.000000 -0.000981 0.000000 -0.029211
0.000000 -0.061382 0.000000 0.000000 0.000000 -0.008167 0.000000 0.000000 -0.026260 0.000000
0.000000 -0.021923 0.004284 0.000000 0.000000 0.000000 0.006815 0.000000 0.000000 0.000000
0.000000 0.000000 -0.002258 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.007610 0.000000 -0.000069 0.000000 0.000109 0.000000 -0.000617 0.000000 0.000000 0.000000
-0.000015 0.000000 0.000000 -0.000060 0.000000 0.000000 -0.000083 -0.000013 0.000000 0.000000
0.000000 0.000086 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.715703 0.000000 -0.003433 0.000000 -0.015998
0.000000 -0.031394 0.000000 0.000000 0.000000 0.004777 0.000000 0.000000 0.023181 0.000000
0.000000 0.024128 0.001791 0.000000 0.000000 0.000000 0.005031 0.000000 0.000000 0.000000
0.000000 0.000000 0.001382 0.000000 0.000000
9.1 0.99994 -0.179628 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006086 0.000000 0.000323 0.000000 0.000948
0.000000 0.004315 0.000000 0.000000 0.000000 0.000167 0.000000 0.000000 0.000514 0.000000
0.000000 -0.000714 -0.000038 0.000000 0.000000 0.000000 0.000194 0.000000 0.000000 0.000000
0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999286 0.000000 0.000004 0.000000 0.000053 0.000000 0.000718 0.000000 0.000000 0.000000
-0.000038 0.000000 0.000000 -0.000179 0.000000 0.000000 -0.000093 0.000010 0.000000 0.000000
0.000000 -0.000084 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.010942 0.000000 0.000094 0.000000 -0.000200
0.000000 -0.002332 0.000000 0.000000 0.000000 -0.000086 0.000000 0.000000 -0.000207 0.000000
0.000000 -0.001487 -0.000003 0.000000 0.000000 0.000000 -0.000244 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000043 0.000000 0.000000
10.1 0.99192 -0.174878 0.000511 0.090526 -0.002517 0.018641 0.037614 0.000000 0.103324 0.000000 -0.001710 0.000000
-0.016372 0.000000 -0.016122 -0.001482 0.000000 0.000000 -0.003064 0.000000 0.000000 0.001043
0.000000 0.000000 0.000000 0.000239 0.000000 0.000000 0.000000 -0.000665 0.000000 0.000000
-0.000061 0.000000 0.000000 0.000000 0.000000 -0.000112 -0.009546 -0.000141 -0.001263 0.001786
0.000000 0.998858 0.000000 0.000193 0.000000 -0.000369 0.000000 0.000395 -0.000012 0.000000
0.000000 -0.000048 0.000000 0.000000 0.000523 0.000000 0.000000 0.000000 0.000021 0.000000
0.000000 0.000000 -0.000206 0.000000 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000
-0.000149 -0.021939 -0.000020 -0.003513 -0.006001 0.000000 -0.052240 0.000000 -0.000213 0.000000
0.000249 0.000000 -0.001777 -0.000382 0.000000 0.000000 -0.001718 0.000000 0.000000 -0.002146
0.000000 0.000000 0.000000 -0.000222 0.000000 0.000000 0.000000 -0.000457 0.000000 0.000000
-0.000216 0.000000 0.000000 0.000000 0.000000
11.1 0.06381 0.277950 0.000000 0.000000 0.000000 0.000000 0.000000 0.927538 0.000000 0.051270 0.000000 -0.015372
0.000000 -0.148495 0.000000 0.000000 0.000000 0.010292 0.000000 0.000000 0.027626 0.000000
0.000000 0.011525 -0.002007 0.000000 0.000000 0.000000 -0.002397 0.000000 0.000000 0.000000
0.000000 0.000000 0.001581 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.010053 0.000000 -0.000137 0.000000 0.000222 0.000000 -0.000531 0.000000 0.000000 0.000000
-0.000010 0.000000 0.000000 -0.000094 0.000000 0.000000 -0.000082 -0.000013 0.000000 0.000000
0.000000 0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000016 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.916645 0.000000 -0.013385 0.000000 0.074639
0.000000 0.177376 0.000000 0.000000 0.000000 -0.002012 0.000000 0.000000 -0.009400 0.000000
0.000000 -0.006852 0.001946 0.000000 0.000000 0.000000 0.006004 0.000000 0.000000 0.000000
0.000000 0.000000 0.000777 0.000000 0.000000
12.1 0.01828 1.108993 0.045727 0.807725 0.133837 0.124631 -0.249607 0.000000 -1.219503 0.000000 -0.094555 0.000000
0.082656 0.000000 0.283709 -0.010718 0.000000 0.000000 -0.019507 0.000000 0.000000 0.001038
0.000000 0.000000 0.000000 0.005155 0.000000 0.000000 0.000000 0.005897 0.000000 0.000000
-0.001611 0.000000 0.000000 0.000000 0.000000 -0.000453 0.009497 -0.001229 0.007831 -0.005745
0.000000 -0.025788 0.000000 0.000038 0.000000 -0.001468 0.000000 0.006460 -0.000204 0.000000
0.000000 0.000598 0.000000 0.000000 -0.002991 0.000000 0.000000 0.000000 -0.000090 0.000000
0.000000 0.000000 0.000516 0.000000 0.000000 -0.000036 0.000000 0.000000 0.000000 0.000000
-0.032799 -0.643496 -0.082259 -0.168235 -0.008800 0.000000 -1.281493 0.000000 -0.057190 0.000000
0.190267 0.000000 0.347931 -0.006193 0.000000 0.000000 -0.017327 0.000000 0.000000 0.009764
0.000000 0.000000 0.000000 0.001316 0.000000 0.000000 0.000000 0.009863 0.000000 0.000000
0.001045 0.000000 0.000000 0.000000 0.000000
1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 1 3d2- 1 3d1+
1 4f1+ 1 4f3+ 1 4f2- 1 4f1+ 1 4f3+ 1 4f2- 1 5g2- 1 5g1+ 1 5g4- 1 5g3+
2 2px 2 2px 2 2px 2 2px 2 3d2- 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 3d1+
2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 2 5g2- 2 5g1+ 2 5g4- 2 5g3+
3 2px 3 2px 3 2px 3 2px 3 3d2- 3 3d1+ 3 3d2- 3 3d1+ 3 3d2- 3 3d1+
3 4f1+ 3 4f3+ 3 4f2- 3 4f1+ 3 4f3+ 3 4f2- 3 5g2- 3 5g1+ 3 5g4- 3 5g3+
1.2 1.61401 -0.444504 0.580727 -0.000981 -0.029211 -0.061382 0.000000 -0.008167 0.000000 -0.026260 0.000000 -0.021923
0.004284 0.000000 0.000000 0.006815 0.000000 0.000000 0.000000 -0.002258 0.000000 0.000000
0.007610 -0.000069 0.000109 -0.000617 0.000000 -0.000015 0.000000 -0.000060 0.000000 -0.000083
-0.000013 0.000000 0.000000 0.000086 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000
0.715703 -0.003433 -0.015998 -0.031394 0.000000 0.004777 0.000000 0.023181 0.000000 0.024128
0.001791 0.000000 0.000000 0.005031 0.000000 0.000000 0.000000 0.001382 0.000000 0.000000
2.2 0.99994 -0.179628 -0.006086 0.000323 0.000948 0.004315 0.000000 0.000167 0.000000 0.000514 0.000000 -0.000714
-0.000038 0.000000 0.000000 0.000194 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000
0.999286 0.000004 0.000053 0.000718 0.000000 -0.000038 0.000000 -0.000179 0.000000 -0.000093
0.000010 0.000000 0.000000 -0.000084 0.000000 0.000000 0.000000 0.000009 0.000000 0.000000
-0.010942 0.000094 -0.000200 -0.002332 0.000000 -0.000086 0.000000 -0.000207 0.000000 -0.001487
-0.000003 0.000000 0.000000 -0.000244 0.000000 0.000000 0.000000 -0.000043 0.000000 0.000000
3.2 0.06381 0.277950 0.927538 0.051270 -0.015372 -0.148495 0.000000 0.010292 0.000000 0.027626 0.000000 0.011525
-0.002007 0.000000 0.000000 -0.002397 0.000000 0.000000 0.000000 0.001581 0.000000 0.000000
-0.010053 -0.000137 0.000222 -0.000531 0.000000 -0.000010 0.000000 -0.000094 0.000000 -0.000082
-0.000013 0.000000 0.000000 0.000107 0.000000 0.000000 0.000000 -0.000016 0.000000 0.000000
-0.916645 -0.013385 0.074639 0.177375 0.000000 -0.002012 0.000000 -0.009400 0.000000 -0.006852
0.001946 0.000000 0.000000 0.006004 0.000000 0.000000 0.000000 0.000777 0.000000 0.000000
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 2 3 1 1 2 1 3 2 3 1 1 2 2 1 4 1 3 2 3 1 2 2
1 2 1 4 3 2 1 4 1 1 3 2 3 1 3 2 1 1 2 1 5 4 2 3 2 1 3 4 2 1 3 1 5 5 4 3 2 1 2 4
1 2 1 2 3 2 4 1 3 2 4 1 1 3 3 2 1 3 2 1 2 1 1 1 1
Natural orbital dump (state averaged) at molpro section 2143.2 (Orbital set 2)
CI vector for state symmetry 1
==============================
222aa00 ba0 0.8341004
222ba00 aa0 -0.2785395
222aa00 ab0 -0.2785006
222ab00 aa0 -0.2770602
220aa20 ba0 -0.1039378
22baaa0 0ab -0.0725021
222aa00 0ab 0.0696456
2a2a200 ba0 0.0578115
202aa00 ba2 -0.0530687
22aaab0 0ab 0.0528804
202aa00 2ab -0.0508276
TOTAL ENERGIES -146.70949978
CI vector for state symmetry 2
==============================
22baa00 2a0 0.0000000 0.8341004
2b2aa00 2a0 0.7928156 0.0000000
22aaa00 2b0 0.0000000 -0.2785395
22aba00 2a0 0.0000000 -0.2785006
22aab00 2a0 0.0000000 -0.2770602
2a2ab00 2a0 -0.2668416 0.0000000
2a2ba00 2a0 -0.2629870 0.0000000
2a2aa00 2b0 -0.2629870 0.0000000
222a000 2a0 -0.1903743 0.0000000
2b2aa00 0a2 -0.1057859 0.0000000
2b0aa20 2a0 -0.1057858 0.0000000
22baa00 0a2 0.0000000 -0.1039378
2b2aa00 aab -0.0985748 0.0000000
2baaab0 2a0 0.0985748 0.0000000
202a200 2a0 0.0779732 0.0000000
220aab0 baa 0.0000000 -0.0725021
220aab0 2a0 0.0000000 -0.0696456
2a2aa00 bab 0.0680534 0.0000000
2abaab0 2a0 -0.0680533 0.0000000
2bbaaa0 aab -0.0626094 0.0000000
2baaab0 baa -0.0626094 0.0000000
2aba200 2a0 0.0000000 -0.0578115
20baa20 2a0 0.0000000 -0.0530686
220aab0 aab 0.0000000 0.0528804
202aab0 2a0 0.0000000 0.0508276
TOTAL ENERGIES -146.75695422 -146.70949977
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 77.30 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700 1380
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP
2 7 3.11 700 1000 2100 2140 2141 2142 2143
GEOM BASIS RHF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI HF INT
CPU TIMES * 140.54 66.56 20.17 18.60 11.17 10.64 13.22
REAL TIME * 150.72 SEC
DISK USED * 234.68 MB
**********************************************************************************************************************************
MULTI MULTI MULTI MULTI HF-SCF
-146.70949977 -146.68754334 -146.67083042 -146.59567711 -146.62016706
**********************************************************************************************************************************
Variable memory released
More information about the Molpro-user
mailing list