CAS problem for MRCI calculation

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behnam nikoobakht

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Feb 2, 2021, 7:05:52 AM2/2/21

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Dear Molpro developers and users,

I want to compute the excitation energies of CH2OO molecule using the MRCI-F12 method.

I want to use the CAS(12e,11o) in my calculation. After running my inputfile, I got the following error message: MORE STATES THAN CONFIGURATIONS SPECIFIED: 0 3.

Looks like there is something wrong with the active space that I specified in the input file.

I would appreciate it if you can give a hint to resolve this error message. Here is the my output file:

Variables initialized (934), CPU time= 0.00 sec
***,CH2OO
gprint,basis
gexpec,dm,sm,qm
!
basis=cc-pVTZ-f12
geometry={
angstrom
c
o 1 oc
o 2 oo 1 ooc
h 1 hc4 2 hco4 3 dih4
h 1 hc5 2 hco5 3 dih5
}
oc=1.271389
oo=1.341000
hc4=1.079239
hc5=1.082183
ooc=117.905
hco4=114.810
hco5=118.608
dih4=180.000
dih5=0.000
!
hf
wf,24,1,0
orbprint,50

{multi;occ,9,2
frozen,6,0
wf,24,1,0;state,3;wf,24,2,0;state,2
natorb,ci,print;
thresh,0.03
orbprint,20}

{mrci-f12b;wf,24,1,0;state,3;save,3010.1}
{mrci-f12b;wf,24,2,0;state,2;save,3020.1}
Commands initialized (763), CPU time= 0.00 sec, 617 directives.
Default parameters read. Elapsed time= 0.15 sec

Checking input...
Passed
1

*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2019.2 linked Oct 25 2019 22:50:27

**********************************************************************************************************************************
LABEL * CH2OO
64 bit serial version DATE: 01-Feb-21 TIME: 12:41:59
**********************************************************************************************************************************

SHA1: 8dbd9ae1082e4ce945b0f27595c9eb2d4aa09004
**********************************************************************************************************************************

Variable memory set to 1000000000 words, buffer space

SETTING BASIS = CC-PVTZ-F12
SETTING OC = 1.27138900
SETTING OO = 1.34100000
SETTING HC4 = 1.07923900
SETTING HC5 = 1.08218300
SETTING OOC = 117.90500000
SETTING HCO4 = 114.81000000
SETTING HCO5 = 118.60800000
SETTING DIH4 = 180.00000000
SETTING DIH5 = 0.00000000D+00

Recomputing integrals since basis changed

Using spherical harmonics

Library entry C S cc-pVTZ-F12 selected for orbital group 1
Library entry C P cc-pVTZ-F12 selected for orbital group 1
Library entry C D cc-pVTZ-F12 selected for orbital group 1
Library entry C F cc-pVTZ-F12 selected for orbital group 1
Library entry O S cc-pVTZ-F12 selected for orbital group 2
Library entry O P cc-pVTZ-F12 selected for orbital group 2
Library entry O D cc-pVTZ-F12 selected for orbital group 2
Library entry O F cc-pVTZ-F12 selected for orbital group 2
Library entry H S cc-pVTZ-F12 selected for orbital group 3
Library entry H P cc-pVTZ-F12 selected for orbital group 3
Library entry H D cc-pVTZ-F12 selected for orbital group 3

PROGRAM * 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: Asymmetric top
Symmetry elements: X
Rotational constants: 10.7917433 12.5219249 78.1035910 GHz (calculated with average atomic masses)

Point group Cs

ATOMIC COORDINATES

NR ATOM CHARGE X Y Z

1 C 6.00 0.000000000 0.463100429 -2.135712314
2 O 8.00 0.000000000 -0.847856475 -0.122315117
3 O 8.00 0.000000000 0.381722797 2.093517196
4 H 1.00 0.000000000 -0.621307238 -3.862988239
5 H 1.00 0.000000000 2.501934986 -1.976654931

Bond lengths in Bohr (Angstrom)

1-2 2.402577008 1-4 2.039466133 1-5 2.045029487 2-3 2.534122733
( 1.271389000) ( 1.079239000) ( 1.082183000) ( 1.341000000)

Bond angles

1-2-3 117.90500000 2-1-4 114.81000000 2-1-5 118.60800000 4-1-5 126.58200000

NUCLEAR CHARGE: 24
NUMBER OF PRIMITIVE AOS: 258
NUMBER OF SYMMETRY AOS: 229
NUMBER OF CONTRACTIONS: 195 ( 131A' + 64A" )
NUMBER OF CORE ORBITALS: 3 ( 3A' + 0A" )
NUMBER OF VALENCE ORBITALS: 14 ( 11A' + 3A" )

NUCLEAR REPULSION ENERGY 70.02306351

Eigenvalues of metric

1 0.131E-03 0.205E-03 0.309E-03 0.423E-03 0.441E-03 0.527E-03 0.551E-03 0.601E-03
2 0.539E-03 0.690E-03 0.707E-03 0.692E-02 0.851E-02 0.126E-01 0.139E-01 0.305E-01

Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11

445.121 MB (compressed) written to integral file ( 50.2%)

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 93496261. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15998004 RECORD LENGTH: 524288

Memory used in sort: 16.56 MW

SORT1 READ 110763641. AND WROTE 90314360. INTEGRALS IN 261 RECORDS. CPU TIME: 1.27 SEC, REAL TIME: 1.65 SEC
SORT2 READ 90314360. AND WROTE 93496261. INTEGRALS IN 1698 RECORDS. CPU TIME: 1.58 SEC, REAL TIME: 1.83 SEC

FILE SIZES: FILE 1: 476.2 MBYTE, FILE 4: 1094.7 MBYTE, TOTAL: 1571.0 MBYTE

OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR SM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
OPERATOR QM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 416.07 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER

PROGRAMS * TOTAL INT
CPU TIMES * 8.51 8.43
REAL TIME * 9.75 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************

PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner

NUMBER OF ELECTRONS: 12+ 12- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
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: 0.00 (CLOSED) 0.00 (OPEN)

Orbital guess generated from atomic densities. Full valence occupancy: 14 3

Molecular orbital dump at record 2100.2

Initial occupancy: 10 2

ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -188.52604707 276.393843 0.00000 0.03727 -3.33865 0 start
2 0.000D+00 0.963D-02 -188.56828427 277.451438 0.00000 0.40528 -1.39948 1 diag
3 0.104D-01 0.841D-02 -188.63813806 278.032628 0.00000 0.23575 -2.30085 2 diag
4 0.554D-02 0.117D-02 -188.64056124 277.584023 0.00000 0.25115 -2.23111 3 diag
5 0.951D-03 0.433D-03 -188.64130761 277.838197 0.00000 0.26722 -2.25178 4 diag
6 0.589D-03 0.253D-03 -188.64151656 277.774147 0.00000 0.26307 -2.24220 5 diag
7 0.298D-03 0.112D-03 -188.64158380 277.801320 0.00000 0.26955 -2.25073 6 diag
8 0.227D-03 0.367D-04 -188.64158949 277.805578 0.00000 0.26929 -2.25295 7 diag
9 0.671D-04 0.119D-04 -188.64159024 277.806009 0.00000 0.26950 -2.25498 8 diag
10 0.253D-04 0.607D-05 -188.64159041 277.806487 0.00000 0.26964 -2.25611 9 orth
11 0.155D-04 0.132D-05 -188.64159042 277.806511 0.00000 0.26967 -2.25638 9 diag
12 0.308D-05 0.315D-06 -188.64159042 277.806490 0.00000 0.26967 -2.25639 0 orth

Final occupancy: 10 2

!RHF STATE 1.1 Energy -188.641590415628
Nuclear energy 70.02306351
One-electron energy -397.56789872
Two-electron energy 138.90324479
Virial quotient -1.00109435
!RHF STATE 1.1 Dipole moment 0.00000000 0.26966972 -2.25638624
Dipole moment /Debye 0.00000000 0.68538717 -5.73478615

!RHF expec <1.1|XX|1.1> -12.911519010704
!RHF expec <1.1|YY|1.1> -12.110968154512
!RHF expec <1.1|ZZ|1.1> -11.567762852435
!RHF expec <1.1|YZ|1.1> -0.908108366681

!RHF expec <1.1|QMXX|1.1> -1.072153507231
!RHF expec <1.1|QMYY|1.1> 0.128672777058
!RHF expec <1.1|QMZZ|1.1> 0.943480730173
!RHF expec <1.1|QMYZ|1.1> -1.362162550022
!RHF expec <1.1|QMRR|1.1> -36.590250017652

ELECTRON ORBITALS
=================

Orbital Occupation Energy Coefficients
1.1 2.00000 -20.72942 2 1s 1.00066
2.1 2.00000 -20.52706 3 1s 1.00051
3.1 2.00000 -11.39409 1 1s 1.00084
4.1 2.00000 -1.56011 1 1s 0.28876 2 1s 0.79508 3 1s 0.36167
5.1 2.00000 -1.19581 1 1s -0.41839 2 2pz 0.41583 3 1s 0.73503
6.1 2.00000 -0.92346 1 1s 0.65829 2 1s -0.40680 3 1s 0.30705 4 1s 0.38670 5 1s 0.46178
7.1 2.00000 -0.76884 1 2pz 0.55077 2 2py 0.56524 4 1s -0.57170
8.1 2.00000 -0.71988 1 2py 0.53835 2 2pz 0.53613 3 1s -0.36047 5 1s 0.50890
9.1 2.00000 -0.58357 1 2py 0.33969 2 2py -0.55699 2 2pz -0.32486 3 2pz 0.41080 4 1s -0.44940
5 1s 0.42471
10.1 2.00000 -0.42066 2 2py -0.31116 3 2py 0.81998 3 2pz -0.39744
11.1 0.00000 0.03549 1 1s 1.15293 1 1s 2.28508 1 2py -0.71780 1 2pz 0.36224 1 2pz -1.13029
2 1s -0.62553 2 1s -1.33288 2 2py -0.37214 2 2pz 1.08818 3 2py 0.36539
4 1s -0.96905 5 1s 0.33145
12.1 0.00000 0.05317 1 1s -0.46290 1 2py 0.34219 1 2py 1.06920 1 2pz 0.45996 1 2py 2.07614
1 2pz 0.34299 2 2py -0.77251 2 2pz -1.20183 3 1s 1.22447 3 2py -0.39369
4 1s 0.42525 4 1s 1.04151 5 1s -0.40673 5 1s -1.84475 5 2py 0.40455
13.1 0.00000 0.08230 1 1s 0.85406 1 1s 3.15426 1 2pz 0.89006 1 2pz 1.63499 2 1s -3.32395
2 2py -0.65718 3 1s 0.30702 3 1s -0.32311 4 1s 0.41595 5 1s -0.83427
14.1 0.00000 0.13267 1 1s -0.35600 1 1s -2.45655 1 2py 0.60201 1 2py -0.80046 1 2pz -0.39898
2 1s -0.38220 2 1s 7.29179 2 2py 1.98419 2 2pz 2.77957 3 1s 0.64142
3 1s -6.95000 3 2py 1.26665 3 2pz 2.25865 4 1s 0.61270 4 1s 1.73503
4 2pz 0.40375
15.1 0.00000 0.16604 1 1s 0.85579 1 1s 3.53969 1 1s 2.73200 1 2pz -0.46604 1 2pz -1.99313
1 2py -0.54188 2 1s 0.32637 2 1s 0.34241 2 2py -0.26426 2 2py 1.78024
3 1s -0.87476 3 2py 0.27400 3 2py -0.87690 4 1s -1.10779 4 1s -4.36777
4 2py -0.50623 4 2pz -0.59024 5 1s -2.64329 5 2py 0.36622 5 2pz 0.28539
16.1 0.00000 0.17451 1 1s -0.26710 1 1s -4.98126 1 1s -0.66669 1 2pz 0.36398 1 2py 0.56339
1 2pz -0.38267 1 2py -0.49941 1 2pz 0.63388 1 3d2+ 0.38287 2 1s 0.57434
2 1s 2.93134 2 2py 2.22320 2 2pz -1.62514 3 1s -0.26486 3 1s -0.64539
3 2pz 0.29263 4 1s 0.80954 4 1s 1.26895 4 2pz 0.41641 5 1s 1.05125
5 2py -0.27000
17.1 0.00000 0.20801 1 1s 3.01276 1 1s 1.39133 1 2py -0.27459 1 2py -1.21814 1 2pz -0.62955
1 2py -4.24121 1 2pz -1.88205 1 2py -1.96882 1 2pz -1.34601 1 3d0 0.33364
2 1s -0.85021 2 1s -0.73234 2 2pz 0.40140 2 2pz 3.26038 3 1s 0.26190
3 1s -2.00213 3 2py -0.26151 3 2py 1.81441 3 2pz -0.33296 4 1s -1.78420
4 1s -5.95142 4 2py -0.45059 4 2pz -1.07233 5 1s 1.16774 5 1s 5.06793
5 2py -0.84043
18.1 0.00000 0.21080 1 1s 1.03667 1 1s 5.65532 1 1s 0.61230 1 2py 0.61987 1 2py 2.44529
1 2pz 0.67422 1 2py 1.27189 1 2pz -0.30072 1 3d2+ -0.33441 2 1s -1.46780
2 1s -0.72329 2 2py -0.25367 2 2py -2.36011 2 2pz -1.23920 3 1s 0.41984
3 1s 2.28645 3 2py -0.48686 3 2pz -0.33724 3 2py 1.38407 4 1s -0.72917
4 2py -0.25525 5 1s -1.60227 5 1s -5.91376 5 2py 1.15457
19.1 0.00000 0.22995 1 1s -0.28221 1 1s 2.15860 1 1s 1.49602 1 2py 0.34727 1 2py 0.44580
1 2pz 1.49746 1 3d0 0.33782 2 1s 0.57271 2 1s -3.10493 2 2py -0.26513
2 2py -0.56514 2 2pz 4.41983 3 1s -0.41475 3 1s -1.90505 3 2pz 0.61040
3 2py 0.92890 3 2pz -1.96823 4 1s -0.48468 4 1s 3.68937 5 1s -0.29890
5 1s -1.82071 5 2py 0.34646
20.1 0.00000 0.26703 1 1s -0.85443 1 1s -0.46478 1 2py 0.76074 1 2pz -0.98844 1 2py 2.07998
1 2pz -2.72189 1 2py -0.28341 1 2pz 0.83861 1 3d0 -0.31430 1 3d1- 0.74115
2 1s 0.25581 2 1s 3.46709 2 1s 0.96150 2 2pz -0.31223 2 2py 0.70831
2 2pz -0.87446 2 2py -0.55450 2 2pz -0.86162 3 1s 0.64143 3 2py 0.48201
3 2pz -0.44562 4 1s -1.05022 4 1s -0.50862 4 2pz -0.26884 5 1s -1.35367
5 1s -0.90367 5 2py 0.32497
21.1 0.00000 0.30214 1 1s -5.44401 1 1s -4.85481 1 2py 0.40641 1 2pz -1.06935 1 2py 1.42643
1 2pz -4.13538 1 2pz -1.19734 1 3d0 -0.26822 2 1s 1.89229 2 1s 14.67616
2 2py 1.84579 2 2pz -1.28084 2 2py 1.71010 2 2pz 0.45019 3 1s -0.90072
3 1s -3.85337 3 2pz 0.43337 3 2py 1.10349 3 2pz 0.71521 4 1s -0.63681
4 1s -1.02912 4 2py -0.41057 5 1s -0.41759 5 1s 1.05791 5 2pz 0.43290
22.1 0.00000 0.34175 1 1s 0.37800 1 1s 2.04251 1 1s -1.18994 1 2py -0.66504 1 2pz -0.40595
1 2py -2.41797 1 2pz -0.90794 1 2pz -0.37535 2 1s 0.41614 2 1s -7.17106
2 2pz 0.27949 2 2pz 0.57451 2 2py -0.96774 2 2pz -3.07449 3 1s -0.39912
3 1s 0.27136 3 1s -1.91621 3 1s 9.28943 3 2pz 0.34730 3 2py -1.37975
3 2pz -1.69700 4 1s -0.96018 4 1s -3.77543 4 2pz -0.96534 5 1s 0.73225
5 1s 2.07534 5 2py -0.43045
23.1 0.00000 0.43264 1 1s 1.49733 1 1s 5.74728 1 2py 1.60216 1 2pz -0.47251 1 2py 4.96427
1 2pz -1.83919 1 2py 0.96958 1 2pz 0.26031 1 3d1- 0.31539 2 1s -6.61245
2 2pz -0.27163 2 2py -1.34562 2 2pz -2.48522 2 2py -1.69720 2 2pz -3.99922
3 1s 1.14571 3 1s 10.56943 3 2pz -0.32333 3 2py -0.85354 3 2pz -1.95617
3 2py -1.00482 3 2pz -1.58727 4 1s -0.38315 4 1s -2.36481 4 2py -1.05896
5 1s 0.35700 5 1s -2.21955 5 1s -8.05167 5 2py 0.26145 5 2py 1.98302
5 2pz 0.47037
24.1 0.00000 0.43907 1 1s -0.45791 1 1s -0.41931 1 1s 3.71433 1 1s 14.07531 1 1s 2.44187
1 2pz 0.34981 1 2pz -1.17126 1 2py -0.99667 1 2pz -2.32587 1 2py -0.43208
1 2pz -0.49369 1 3d2+ -0.95925 1 4f1- -0.25693 2 1s -1.47543 2 1s 0.67748
2 2pz 1.47132 2 2py -0.34365 2 2pz 2.31175 3 1s 0.49507 3 1s -4.42741
3 2py 0.45976 3 2pz 0.46415 3 2py 1.08491 3 2pz 0.68964 4 1s 0.42918
4 1s -3.74245 4 1s -7.00961 4 2pz -0.38668 4 2py -1.48698 4 2pz -2.15798
5 1s -2.90888 5 1s -2.64537 5 2py 0.32552 5 2py 1.63881 5 2pz 1.00746
25.1 0.00000 0.44797 1 1s -0.32965 1 1s 1.49882 1 1s 10.00548 1 1s -0.52639 1 2py 1.26813
1 2pz 0.85738 1 2py 2.57688 1 2pz 3.83814 1 2py 0.61115 1 2pz 0.40015
1 3d0 -0.31698 1 3d2+ -1.00225 1 4f1- -0.42911 1 4f3- -0.27642 2 1s -2.53582
2 1s -8.91871 2 2py -1.42048 2 2pz 1.27423 2 2py -2.62597 2 2pz -1.06975
2 3d1- 0.27619 3 1s -0.31754 3 1s 4.53351 3 2py -0.29256 3 2pz -0.52585
4 1s -0.43034 4 1s 3.39986 4 2py 0.50408 4 2pz 0.31498 5 1s -0.29939
5 1s -4.98062 5 1s -1.92088 5 2py 0.54555 5 2py 1.01675 5 2pz 0.27155
26.1 0.00000 0.49164 1 1s -0.96709 1 1s -9.06546 1 1s -0.97199 1 2py 2.44419 1 2pz 1.88828
1 2py 8.12515 1 2pz 4.22197 1 2py 0.88287 1 2pz 0.49075 1 3d0 -1.19482
1 3d1- -0.81207 1 4f1- 0.37156 2 1s 0.90484 2 1s 8.20843 2 2pz -1.32584
2 2py 0.47769 2 2pz -2.89716 3 1s 0.50541 3 1s -3.13613 3 2pz 0.37221
3 2py -0.37716 3 2pz 1.70779 4 1s 6.64383 4 1s 6.13083 4 2py 0.42781
4 2pz 0.58289 4 2py 1.22431 4 2pz 1.64977 5 1s -2.37493 5 1s -5.42930
5 2py 0.29404 5 2py 1.14248
27.1 0.00000 0.51687 1 1s -1.11170 1 1s -7.60491 1 1s -0.70167 1 2py 0.32000 1 2pz 0.28262
1 2py -1.69068 1 2pz -0.61544 1 2py -4.04765 1 2pz -4.35607 1 2py -0.88371
1 3d0 -0.27646 1 3d2+ 0.45370 1 4f0 0.41995 1 4f2+ 0.46021 2 1s 0.85406
2 1s 2.87734 2 2pz -0.39453 2 2pz -0.71448 2 2py 1.47357 2 2pz -1.38581
3 1s -0.25567 3 1s 1.05485 3 1s 0.50824 3 2pz -1.04523 3 2py -0.42501
3 2pz 0.58635 4 1s -5.26384 4 2py 0.72162 4 2pz -1.19763 5 1s -0.26688
5 1s 3.24538 5 1s 6.71789 5 2py -0.35272 5 2py -2.32697 5 2pz 1.34843
28.1 0.00000 0.56685 1 1s 0.48433 1 1s 3.23804 1 1s 0.36642 1 2py 0.84105 1 2pz 0.57648
1 2py -2.55626 1 2pz 0.75008 1 2py 0.61208 1 3d0 -0.56029 1 3d2+ -0.53569
1 3d1- -0.32894 1 4f0 0.66399 1 4f2+ 0.56435 2 1s -3.32796 2 2py 0.57036
2 2pz 1.55534 2 2py -0.63640 2 3d0 0.28690 3 1s -1.46068 3 1s 1.50277
3 2py 0.60157 3 2pz 0.62645 3 2py -0.40259 3 2pz -0.40011 4 1s 1.23102
4 2py 0.31872 4 2py 2.37868 4 2pz 0.27207 4 3d1- 0.29402 5 1s 0.27570
5 1s -0.96507 5 1s -1.45532 5 2pz 0.39592 5 2py 2.12011 5 2pz 1.17469
5 3d1- -0.31179
29.1 0.00000 0.58693 1 1s 0.39517 1 1s -1.39512 1 1s -10.55228 1 1s -0.92694 1 2py -0.28680
1 2py 0.86436 1 2pz 0.69889 1 2py 3.13159 1 2pz -3.44482 1 2pz 0.57507
1 3d2+ 0.88961 1 4f0 0.30032 1 4f2+ 0.36755 2 1s 3.69598 2 1s 6.91140
2 2pz 0.42987 2 2py -0.36388 2 2pz -0.73691 2 2py 1.97860 2 3d0 0.52718
3 1s -3.01388 3 2py 0.66793 3 2pz 0.35093 3 2py -0.33408 3 2pz 0.35307
4 1s 2.06188 4 1s 3.19576 4 2py 0.27874 4 2pz 2.66330 5 1s 1.52949
5 1s -0.68950 5 2py -0.53446 5 2pz 1.33125
30.1 0.00000 0.65539 1 1s 0.51566 1 1s 1.55131 1 1s -3.37147 1 1s -0.63366 1 2py -0.31675
1 2pz 0.45394 1 2py 0.58105 1 2pz -1.58710 1 2pz -1.68683 1 2py 0.25174
1 2pz 0.25820 1 3d0 -1.56632 1 3d1- 1.49078 1 4f1- 0.51703 1 4f0 -0.27875
2 1s -0.27455 2 1s 0.25113 2 1s 5.29463 2 1s 2.23684 2 2py -0.40947
2 2py 0.50821 2 2pz -0.45219 2 2py 2.81574 2 2pz 0.73662 2 2pz -1.54606
2 3d1- -0.28731 3 1s -2.20003 3 1s 1.01420 3 2py 0.47505 3 2pz 0.85472
4 1s -0.92236 4 1s -1.04936 4 2py 0.26931 4 2pz -1.23084 5 1s -1.01278
5 1s -0.72854 5 2py 1.31210 5 2pz -0.90123
31.1 0.00000 0.71238 1 1s -0.44005 1 1s 5.15249 1 1s 11.03217 1 1s 1.79645 1 2py -2.17537
1 2pz 2.82058 1 2py -2.65388 1 2pz 3.02705 1 3d0 1.02935 1 3d1- -0.69887
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5 1s 0.27837 5 1s -0.71876 5 2py 0.54389 5 2pz -0.42812
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4 2pz 0.34700 4 2pz 2.04576 4 3d0 0.28034 5 2pz -0.35047 5 2py 0.37155
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1 3d1- -1.15442 2 1s -0.67931 2 1s 6.62018 2 1s 13.49907 2 2pz -0.36250
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5 2pz 1.97444 5 3d1- -0.25039
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1 4f2+ -0.26961 2 1s -1.60208 2 1s -2.65512 2 2pz 0.30298 2 2py -0.73349
2 2pz 3.20605 2 2pz -0.41960 3 1s -1.03320 3 1s 0.46685 3 2py -0.41359
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4 2pz 0.45234 5 1s 0.50605 5 2pz -0.86703
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1 2pz 0.35829 1 3d2+ -0.29459 1 3d1- -0.25918 2 1s -0.55871 2 1s 2.48549
2 1s 1.94742 2 2pz 0.50601 2 2py 1.89257 2 2pz 3.99720 2 2py 0.43046
2 2pz 2.18647 2 3d1- 0.45526 3 1s -3.95560 3 1s -6.10741 3 2py 0.28080
3 2pz 0.27498 3 2py 1.25046 3 2pz 3.59643 3 2py 0.42978 3 2pz 0.43906
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5 2py -2.72583 5 2pz -1.28749 5 3d2+ -0.31846
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1 2pz 2.13613 1 2py 7.07901 1 2pz 2.54077 1 2py 0.77221 1 2pz 0.52296
1 3d1- 0.39666 1 4f2+ -0.30343 2 1s 3.59530 2 2pz -0.37755 2 2py -0.58698
2 2pz -0.25492 2 3d0 0.58735 2 3d1- 0.28646 3 1s -1.28993 3 2py 0.57288
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4 1s 5.86082 4 2pz 0.50854 4 2py 0.32413 4 2pz 3.36596 4 3d0 0.38522
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5 2pz -0.46825 5 3d0 0.31474 5 3d2+ 0.57345
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1 2pz 0.28234 1 3d0 1.13465 1 3d1- 2.96169 1 4f2+ 0.31237 2 1s -0.30812
2 1s 5.02520 2 1s -3.98951 2 2py 0.41973 2 2pz -0.59820 2 2py 0.32899
2 2pz 0.87226 2 2pz 1.13038 3 1s -0.91320 3 2py 0.28248 3 2pz 0.29386
3 2py 0.35373 3 2pz 0.36613 3 2py 0.35005 3 2pz -0.43548 3 3d1- -0.34405
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4 2pz -3.32934 4 3d0 -0.27066 4 3d1- -0.28159 5 1s 1.39638 5 1s 1.32975
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1 2py 3.87812 1 2pz 1.40331 1 2py 0.30943 1 2pz 0.63901 1 3d0 -2.72871
1 3d2+ -1.75341 1 4f0 0.60024 1 4f3- -0.38381 1 4f2+ 0.53788 2 1s -0.29037
2 1s 3.30713 2 1s -3.32114 2 2py 0.31288 2 2pz -0.60951 2 2py -0.54046
2 2pz 0.99102 2 2py -0.94669 2 2pz -1.99143 2 3d2+ 0.40057 2 3d1- 0.27459
3 1s -0.32257 3 1s -0.62753 3 1s 2.55636 3 2py 0.26951 3 2py -0.58917
4 1s 4.27411 4 1s 2.61408 4 2py 0.64979 4 2py 1.62718 4 2pz 1.27589
4 3d1- 0.27924 5 1s 0.35081 5 1s -8.48059 5 1s -2.67523 5 2py 1.07409
5 2pz 0.36259 5 2py 2.23865 5 2pz 0.80637
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1 2pz -2.86932 1 2pz 0.25225 1 3d0 0.51597 1 3d2+ 3.51300 1 3d1- 0.35550
1 4f1- 0.45513 1 4f3- 0.27587 2 1s -0.34710 2 1s 7.44390 2 1s 3.05410
2 2py 0.36534 2 2pz -0.45347 2 2py 0.54656 2 2pz -1.42310 2 2py 1.29319
2 2pz -1.01040 2 3d0 0.74598 3 1s 0.25428 3 1s -1.75726 3 1s 1.11522
3 2py 0.26646 3 2pz 0.46702 3 2py 0.59478 3 2py -0.63807 3 2pz -0.26310
3 3d2+ 0.29016 4 1s 3.74364 4 1s 1.58216 4 2py 0.26007 4 2pz 0.27893
4 2py 0.30046 4 2pz 1.97151 5 1s 9.90628 5 1s 3.65071 5 2py -1.03095
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1 3d2+ -1.79163 1 3d1- 2.83636 1 4f1- -0.54942 1 4f0 -0.45668 1 4f2+ -0.37150
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3 2py -0.29355 3 2pz -0.27267 3 2py -0.43811 3 2pz -1.27074 3 2pz -0.60251
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4 2pz -0.82385 4 2pz -2.31836 5 1s 0.36155 5 1s -4.81126 5 1s 0.74179
5 2py 0.64542 5 2pz -0.32277 5 2py 1.01715 5 2pz -1.70169 5 3d1- 0.33205
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1 2pz 1.94147 1 2pz 0.53666 1 2py -0.30792 1 3d0 -1.70241 1 3d2+ 0.53703
1 3d1- -0.27290 1 4f1- 0.77640 1 4f3- 0.42728 1 4f2+ -0.50092 2 1s 1.37891
2 1s -4.42766 2 1s 6.45233 2 2pz -0.46078 2 2py -0.57187 2 2pz -1.55355
2 2py 1.23064 2 2pz 0.98647 2 3d0 -1.02362 2 3d1- -0.68976 3 1s -0.30109
3 1s -1.81737 3 1s 7.05258 3 1s -6.53759 3 2py -0.50746 3 2pz -1.02803
3 2py -0.46566 3 2pz -1.23698 3 2py 0.51273 3 2pz 1.41907 3 3d0 0.34369
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4 2py 0.36293 4 2pz 0.34150 4 2py 1.17042 4 2pz 0.32504 5 1s 2.21219
5 1s 0.86678 5 2py -0.25600 5 2pz -0.32556 5 2py -0.50394 5 2pz -0.47641
42.1 0.00000 1.27482 1 1s -0.34486 1 1s 1.88808 1 1s 8.56526 1 1s 1.05341 1 2py -0.36276
1 2py -1.14776 1 2pz -0.89315 1 2py -2.52789 1 2py -0.29845 1 3d0 1.87716
1 3d2+ -0.48362 1 4f1- -0.56913 1 4f0 -0.51622 1 4f2+ -0.39384 2 1s -0.62723
2 1s -3.48739 2 1s -3.13486 2 2pz 0.43596 2 2py -0.86806 2 2pz 0.90591
2 2py -0.38539 2 2pz 1.99838 3 1s 1.10775 3 1s -1.49222 3 2py 0.46435
3 3d2+ 0.77405 3 3d1- 0.44868 4 1s -4.53992 4 1s -1.88835 4 2py -0.52194
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1 2pz 0.72012 1 3d0 -1.56708 1 3d1- -0.47415 1 4f1- 0.88689 1 4f0 1.04334
1 4f3- 0.67347 1 4f2+ 0.43397 2 1s 0.28286 2 1s 2.55618 2 1s -1.42714
2 2py 1.18388 2 2pz 3.62268 2 2pz -1.41943 2 3d0 0.53640 2 3d1- 0.42959
2 4f1- 0.26060 3 1s 0.66643 3 1s -5.11957 3 1s 2.47481 3 2py 0.48072
3 2pz 0.69586 3 2py 1.15959 3 2pz 0.87440 3 2py -0.52343 3 3d2+ 0.50268
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4 2py 1.76045 4 3d0 -0.49308 4 3d1- 0.33171 5 1s -0.40947 5 1s 0.36021
5 1s 0.97917 5 1s 0.81762 5 2pz 0.26659 5 2py 0.47412
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1 2pz -3.40417 1 2py -0.28702 1 3d0 1.34222 1 3d2+ 0.48857 1 3d1- 0.73326
1 4f1- -0.86174 1 4f0 1.51065 1 4f3- 0.79910 1 4f2+ 1.98289 2 1s -0.35361
2 1s 0.95344 2 1s -0.98863 2 2py -0.73489 2 2pz -0.48119 2 2py 0.30698
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4 1s -7.36616 4 1s -3.12166 4 2pz -1.28998 4 2py 0.53170 4 2pz -1.70549
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5 1s 2.93646 5 2py -0.73838 5 2pz 0.84442 5 2py -1.00133 5 2pz 1.71505
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1 4f0 -1.23639 1 4f3- 0.71110 1 4f2+ -0.91583 2 1s 0.53570 2 1s 1.62060
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3 3d1- 0.34398 4 1s -0.25746 4 1s 1.70080 4 2pz 0.37055 4 2pz 0.33626
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1 2pz -0.64415 1 3d1- -0.26988 1 3d0 -0.84233 1 3d2+ 0.50536 1 3d1- -0.53144
1 4f1- 0.29761 1 4f0 -0.94241 1 4f3- -0.38920 1 4f2+ 0.53684 2 1s 1.59900
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4 1s 3.88515 4 1s 0.37401 4 2pz 0.53339 4 2py 0.52211 4 2pz 1.70059
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5 2pz 0.28341
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1 2py -6.88037 1 2pz 4.06766 1 2py -3.19534 1 2pz 2.03193 1 3d0 1.87858
1 3d1- -0.71729 1 4f3- 0.29622 2 1s 1.40038 2 1s -15.23141 2 1s -6.34368
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1 2pz -3.88664 1 2py -2.29169 1 2pz -0.46405 1 3d0 -0.55719 1 3d2+ 0.50878
1 3d1- 2.06183 1 4f1- 0.86776 1 4f0 0.52641 1 4f2+ 0.85753 2 1s 2.23052
2 1s -1.24120 2 2py 0.36355 2 2pz -1.15440 2 2pz -2.20887 2 3d1- -1.20558
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5 1s 6.41498 5 1s 2.33175 5 2py -1.09812 5 2pz 0.38473 5 2py -2.17797
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1 2pz -0.58478 1 2py 5.40358 1 2pz 3.72428 1 2py 2.43298 1 2pz 2.44263
1 3d0 -0.35243 1 3d2+ -0.40947 1 3d1- 1.21188 2 1s 0.54017 2 1s -2.36661
2 1s -3.44209 2 2py -0.36895 2 2pz -1.25655 2 2py -2.36089 2 2pz -3.58201
2 2py -0.39602 2 2pz -0.37057 2 3d0 0.79555 2 3d2+ 0.99176 2 3d1- -1.26979
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4 1s -0.93015 4 1s 6.90473 4 1s 2.77888 4 2py 0.69086 4 2pz 1.00411
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5 2py 0.43317 5 2py 1.65663 5 2pz -0.93427 5 3d2+ 0.42904 5 3d1- 0.25814
50.1 0.00000 1.80417 1 1s 1.71620 1 1s 0.38728 1 2py -0.27556 1 2py 4.48003 1 2pz 2.69414
1 2py 1.45839 1 2pz 2.76866 1 2py 0.37160 1 2pz 0.33489 1 3d0 -0.72880
1 4f0 -0.57441 1 4f2+ -0.76011 2 1s -1.29889 2 1s -3.76517 2 2py -1.10826
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5 2pz -1.30505 5 3d0 0.94137 5 3d2+ 0.29752 5 3d1- 0.49225
51.1 0.00000 1.81574 1 1s -1.00902 1 1s -2.66266 1 1s -0.86510 1 2py -0.93557 1 2pz -3.78213
1 2py 0.58525 1 2pz -3.10616 1 3d0 -1.69718 1 3d2+ -0.99192 1 3d1- -0.75063
1 4f0 -1.40036 1 4f2+ -0.42991 2 1s -0.96804 2 1s 2.35698 2 1s 3.67600
2 2py 0.60787 2 2pz -0.67463 2 2py 3.01522 2 2pz -0.50907 2 3d0 -1.34160
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3 1s -0.40931 3 2py -0.77128 3 2pz -1.09503 3 2py 0.32355 3 3d0 0.65326
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4 2pz 0.72128 4 3d0 0.46875 4 3d2+ 0.76044 5 1s -0.60725 5 1s 0.43037
5 1s -0.35382 5 2py -0.33581 5 2pz -0.62682 5 2pz 1.10746
52.1 0.00000 1.84903 1 1s -0.96090 1 1s 0.72032 1 2py -3.38506 1 2pz 1.25136 1 2py -1.82155
1 2pz 0.92057 1 3d1- -1.33486 1 4f1- -0.45251 1 4f0 0.37325 1 4f3- 0.29393
2 1s -1.24165 2 1s -7.60872 2 1s -2.24268 2 2py -0.90307 2 2pz -0.37777
2 2py -1.08204 2 2pz -1.09048 2 2py -0.37545 2 2pz -0.40347 2 3d0 -1.41330
3 1s -0.56441 3 1s 4.69787 3 1s 1.72200 3 2py -0.39133 3 2pz -0.55408
3 2py -1.97985 3 2pz -2.48850 3 3d0 0.67992 3 3d2+ -0.71677 3 3d1- 1.68479
4 1s -1.02521 4 2pz 0.29803 4 2py 0.65826 4 2pz -0.93450 4 3d0 -0.26021
5 1s 2.74500 5 1s 2.61920 5 2py -0.26892 5 2pz 0.35297 5 2py -2.03874
5 3d2+ -0.85821
53.1 0.00000 1.86637 1 1s 0.34668 1 1s 0.37548 1 1s -4.60041 1 1s -1.56502 1 2py 0.46836
1 2py -6.12817 1 2pz -1.95293 1 2py -3.82925 1 2pz -0.72402 1 3d2+ 0.31912
1 3d0 -2.02381 1 3d2+ -1.03658 1 3d1- -0.50667 1 4f0 -1.25655 1 4f3- 0.26210
1 4f2+ -0.96122 2 1s -0.26913 2 1s -3.58042 2 1s -0.97112 2 2py 0.39704
2 2pz -0.50624 2 2py 1.10023 2 2pz 0.88239 2 3d0 -1.94565 2 3d2+ -0.62666
2 3d1- -2.18913 2 4f0 0.46082 2 4f2+ 0.36422 3 1s 2.86143 3 1s 0.54865
3 2py -0.63587 3 2pz -0.92145 3 2pz -2.07565 3 3d0 1.50693 3 4f1- -0.28403
4 1s 0.26131 4 1s -1.99377 4 1s -1.55269 4 2py -0.40903 4 2pz -0.25760
4 2py 0.30778 4 2pz -0.98960 5 1s -0.79803 5 1s 6.23061 5 1s 4.17723
5 2py -0.99086 5 2pz -0.36784 5 2py -3.38167 5 2pz -0.79509 5 3d0 -0.59207
5 3d2+ -0.88593 5 3d1- 0.45812
54.1 0.00000 1.92706 1 1s -0.59974 1 1s -0.65696 1 1s 10.84303 1 1s 5.95035 1 1s 0.34709
1 2pz 0.37755 1 2py 1.94643 1 2pz -5.67467 1 2py 1.44583 1 2pz -3.66637
1 3d2+ -0.43674 1 3d1- 0.27622 1 3d0 -0.40569 1 3d1- 1.42372 1 4f1- 0.43889
1 4f2+ 0.34564 2 1s 1.24829 2 1s -2.16662 2 1s -1.10094 2 2pz -1.52507
2 2py -1.75397 2 2pz -3.28790 2 2pz -1.19510 2 3d0 -0.26427 2 3d2+ 0.57914
2 3d1- -0.99323 2 4f1- -0.30240 3 1s -0.28119 3 1s 5.21635 3 1s 3.39619
3 2py -0.40327 3 2pz -0.79247 3 2py -1.11389 3 2pz -3.20672 3 3d0 1.29871
3 3d1- 0.73447 4 1s 0.29381 4 1s 0.64696 4 1s -8.33380 4 1s -5.43283
4 2py -0.28013 4 2pz -1.03810 4 2py -3.07543 4 2pz -3.77985 4 3d0 -0.56873
4 3d1- -1.32454 5 1s 0.67864 5 1s -5.38796 5 1s -3.24198 5 2py 0.79533
5 2py 2.93430 5 2pz 1.15187 5 3d0 0.39958 5 3d2+ 0.70751 5 3d1- -0.55506
55.1 0.00000 1.93266 1 1s -0.46083 1 1s 7.45843 1 1s 5.71829 1 1s 0.34763 1 2py -0.61767
1 2py 3.39989 1 2pz 1.34358 1 2py 1.58873 1 2pz 0.83949 1 2py 0.38377
1 3d2+ -0.32842 1 3d0 -2.13176 1 3d2+ -1.86855 1 3d1- -1.44190 1 4f1- 0.53512
1 4f0 -1.29261 1 4f2+ -0.72621 2 1s 0.26421 2 1s -5.43315 2 1s -0.81492
2 2py 0.30027 2 2pz 0.36430 2 2py -0.73498 2 2pz -0.73714 2 3d0 -2.45845
2 3d2+ -0.68149 2 3d1- -0.54690 3 1s 2.96791 3 1s 1.08068 3 2py -0.56831
3 2pz -0.56495 3 2py -0.82744 3 2pz -1.51725 3 3d0 0.29293 3 3d2+ -0.52729
3 3d1- 0.67663 3 4f1- -0.28180 4 1s 0.62702 4 1s 1.35995 4 1s -0.52267
4 2py -0.53526 4 2pz 0.53038 4 2pz -0.49727 4 3d0 -0.44437 4 3d2+ 0.36836
5 1s 0.33965 5 1s 0.30771 5 1s -8.29184 5 1s -3.98722 5 2py 0.96899
5 2py 4.18652 5 2pz -0.27738 5 3d0 0.37151 5 3d2+ 1.07873 5 3d1- 0.32364
56.1 0.00000 2.00312 1 1s 2.08654 1 1s 2.56799 1 1s 0.69907 1 2py 0.33091 1 2pz 0.48289
1 2py -4.94671 1 2pz -4.96720 1 2py -3.43150 1 2pz -2.03835 1 2py -0.34370
1 3d0 1.82728 1 3d2+ 0.90758 1 3d1- 2.12348 1 4f0 -0.89021 1 4f3- 0.81583
1 4f2+ 0.33660 2 1s 0.35926 2 1s 1.61344 2 1s -1.54295 2 2py 0.38968
2 2pz 0.31766 2 2pz 0.56039 2 3d0 0.69160 3 1s -0.49709 3 2pz 0.37776
3 2py 0.45011 3 3d0 0.30985 3 3d1- -0.50929 4 1s 0.48358 4 1s -0.44642
4 1s -8.95604 4 1s -3.94017 4 2py -1.19627 4 2pz -0.81452 4 2py -1.67409
4 2pz -2.96300 4 3d0 -0.58638 4 3d2+ 0.86141 4 3d1- -0.40986 5 1s -0.30444
5 1s 0.55229 5 1s 5.07708 5 1s 2.22717 5 2py -0.74246 5 2pz -0.36271
5 2py -1.40656 5 2pz -0.86674 5 3d0 0.25228 5 3d2+ -0.41591 5 3d1- 0.65090
57.1 0.00000 2.10785 1 1s -0.32767 1 1s -0.31425 1 1s 2.77653 1 1s 2.87323 1 2pz 0.37295
1 2py -1.24771 1 2pz -0.94412 1 2py -0.55043 1 3d0 2.32485 1 3d2+ 0.92096
1 3d1- 0.95234 1 4f1- 0.48985 1 4f0 1.11278 1 4f3- -0.40259 1 4f2+ 0.29567
2 1s -1.02195 2 1s -2.21978 2 2py -0.60655 2 2py -1.35881 2 2pz -0.84450
2 3d0 0.88186 2 3d2+ 0.51798 2 3d1- 0.62894 2 4f3- 0.29316 2 4f2+ -0.31062
3 1s -0.27855 3 1s 0.53566 3 1s 1.64895 3 2pz -0.58642 3 2pz -0.36491
3 4f3- 0.28853 3 4f2+ -0.30635 4 1s 0.68465 4 1s -4.48035 4 1s -0.84633
4 2py -0.30992 4 2pz -0.63791 4 2py -0.74142 4 2pz -1.14002 5 1s 0.55130
5 1s 1.15249 5 1s -0.65710 5 2py -0.33356 5 2pz 0.36104 5 2py 0.42268
5 2pz -0.56605 5 3d0 -0.63221 5 3d2+ 0.61633 5 3d1- 0.52190
58.1 0.00000 2.21381 1 1s 0.27909 1 1s -3.54876 1 1s -2.90423 1 2py 0.36644 1 2pz -0.58709
1 2pz -0.45855 1 2py -1.56272 1 2pz 2.93877 1 2py 0.46000 1 2pz 0.48795
1 3d0 1.48581 1 3d2+ 1.00023 1 3d1- -3.00157 1 4f1- -0.83832 1 4f2+ -0.71019
2 1s -2.01591 2 1s -1.98144 2 1s 3.52777 2 2pz -0.25143 2 2py -0.62243
2 2pz 1.17547 2 2py 0.58006 2 2pz -0.94775 2 2py 0.53013 2 2pz 0.93234
2 3d0 -0.77760 2 3d2+ -0.38927 2 3d1- -0.73325 2 4f0 -0.29775 3 1s 0.85416
3 1s 0.35403 3 1s -2.68067 3 2py -0.43151 3 2pz -0.55012 3 2pz 0.73745
3 2py 0.28083 3 2pz 0.28559 3 3d0 -0.40911 4 1s 3.64904 4 1s 0.82647
4 2py -0.29630 4 2pz 1.04916 4 2py -0.93106 4 2pz 1.47031 4 3d0 1.07664
4 3d2+ 0.53774 4 3d1- -0.78717 5 1s -0.27266 5 1s 3.88824 5 2py -0.93282
5 2py -0.93629 5 3d0 0.33608 5 3d1- 0.27838
59.1 0.00000 2.23453 1 1s -0.43679 1 1s 0.26756 1 2pz -0.27553 1 2py -0.63136 1 2pz 2.01820
1 2py -0.40574 1 3d2+ -0.27119 1 3d1- -2.15519 1 4f0 -0.28710 1 4f3- 0.84690
1 4f2+ -0.43311 2 1s -1.27691 2 1s -2.19275 2 1s 0.68278 2 2py -0.25039
2 2pz 0.76164 2 2py -0.26151 2 3d2+ 0.34880 2 3d1- -0.52929 2 4f0 0.33163
2 4f2+ -0.29975 3 1s 0.90780 3 2pz -0.55738 3 3d0 0.35541 3 4f3- 0.48718
4 1s 0.65083 4 1s 1.61617 4 1s -0.66998 4 2pz 0.49243 4 3d2+ 0.53263
4 3d1- 0.25737 5 1s 0.62890 5 1s 0.61660 5 2pz 0.60099 5 3d2+ -0.41699
5 3d1- -0.26355
60.1 0.00000 2.33625 1 1s -1.00357 1 1s 9.26233 1 1s 6.59601 1 2py -0.50993 1 2pz 0.26295
1 2py -0.45982 1 2py 5.48980 1 2pz 0.97724 1 2py 1.61954 1 2pz 1.81957
1 3d0 -3.22151 1 3d2+ -3.37510 1 3d1- 2.46802 1 4f0 0.61332 1 4f2+ 0.30608
2 1s 2.14770 2 1s -2.51832 2 1s -2.99360 2 2py -0.39047 2 2py 0.25061
2 2py -1.15897 2 2pz 1.52133 2 2py -0.63067 2 2pz -0.64376 2 3d0 -0.65503
2 3d2+ 0.88733 2 4f0 0.39159 3 1s 0.40686 3 1s 1.50576 3 2pz -0.42539
3 2py 0.40705 3 2pz -0.31166 3 3d0 0.39710 3 4f0 -0.28299 4 1s -1.09664
4 1s 0.73269 4 2py 1.08140 4 2pz -1.19731 4 2py 0.63804 4 2pz -0.76657
4 3d0 -0.44577 5 1s -0.48532 5 1s -11.06870 5 1s -2.07310 5 2py 2.42105
5 2py 2.75139 5 2pz -1.17350 5 3d0 0.58677 5 3d1- 0.84011
1.2 2.00000 -0.66866 1 2px 0.34776 2 2px 0.74326 3 2px 0.35609
2.2 2.00000 -0.38915 1 2px -0.38389 2 2px -0.25812 3 2px 0.83856
3.2 0.00000 0.02268 1 2px 0.44910 1 2px 0.84333 2 2px -0.44288 2 2px -0.47375
4.2 0.00000 0.09065 1 2px -0.51668 1 2px -0.62949 1 2px 1.36262 2 2px 0.31769 2 2px 0.35093
2 2px -0.31340
5.2 0.00000 0.19156 1 2px -0.37491 1 2px -1.04585 2 2px -0.40555 2 2px 1.74327 3 2px -0.35001
3 2px 0.50831
6.2 0.00000 0.19385 1 2px 0.38824 1 2px 0.48203 2 2px 0.52752 2 2px -2.70428 3 2px -0.43321
3 2px 2.19483
7.2 0.00000 0.39105 1 2px -0.31598 1 2px 1.34174 1 2px -0.44364 1 3d2- -0.46352 2 2px -0.44030
2 2px 0.42440 3 2px -0.42161 4 2px -1.33664 5 2px 0.83459
8.2 0.00000 0.41256 1 2px -0.52743 1 2px -0.55840 1 2px 2.34044 1 2px -0.52371 2 2px -0.36928
2 2px -0.96529 3 2px 0.69404 4 2px 0.46643 5 2px -0.89040
9.2 0.00000 0.57903 1 2px -1.00530 1 2px -2.24187 1 3d2- -0.29520 1 3d1+ 0.40903 1 4f3+ 0.27400
1 4f2- -0.28442 2 2px 0.82091 4 2px 1.83793 5 2px 2.05791
10.2 0.00000 0.72455 1 2px -1.07152 1 2px -0.71532 1 2px 0.62387 1 3d1+ -1.34845 1 4f2- 0.36437
2 2px -0.39568 2 2px 3.49026 2 2px -1.59139 2 3d2- 0.44187 2 3d1+ -0.46245
3 2px -0.82103 3 2px 0.54684 3 3d1+ 0.28590 5 2px 0.53955
11.2 0.00000 0.78464 1 2px -0.46218 1 2px -0.54201 1 2px 0.34424 1 3d2- 0.65979 1 3d1+ 0.45867
2 2px 0.34944 2 3d1+ -0.46150 3 2px -0.47273 3 2px -0.46771 3 2px 1.83472
3 2px -0.76864 3 3d1+ -0.26417 4 2px 0.83857
12.2 0.00000 0.85336 1 2px 0.56729 1 2px 0.56362 1 3d2- 1.01403 1 3d1+ -1.25772 2 2px 0.28977
2 3d1+ -0.34919 3 2px 0.71587 3 2px -0.29124 3 3d2- -0.29378 4 2px -0.78850
5 2px -1.04597
13.2 0.00000 0.89172 1 3d2- -1.84325 1 3d1+ -0.64245 2 2px -1.26431 2 2px 0.59725 2 3d2- -0.33036
3 2px 1.27568 3 2px -0.70364 4 2px -1.20353 5 2px 1.18271 5 3d2- -0.27314
14.2 0.00000 1.15715 1 2px -0.35038 1 3d2- 0.95273 1 3d1+ 1.12768 1 4f1+ -0.63587 1 4f3+ -0.27141
1 4f2- -0.43576 2 2px -0.33665 3 3d2- -0.29340 3 3d1+ 0.53175 4 2px 1.16280
4 3d1+ 0.33779 5 2px -0.73078
15.2 0.00000 1.24175 1 2px 0.41396 1 3d2- 0.83438 1 3d1+ -0.28917 1 4f3+ -0.38964 2 2px 0.58490
2 3d1+ -0.39907 3 3d2- 0.84275 5 2px -0.73831
16.2 0.00000 1.42658 1 2px -0.53814 1 2px -0.59207 1 2px -1.52588 1 3d2- -0.36638 1 4f3+ 0.90923
1 4f2- -0.61532 2 2px 0.91328 2 2px 0.25438 2 3d2- 0.58850 3 2px -0.26323
3 3d1+ 0.48944 4 2px 1.02713 5 2px 1.34417 5 3d2- -0.33960
17.2 0.00000 1.47293 1 2px -1.52228 1 2px -0.53818 1 2px 2.90766 1 2px 0.29488 1 3d2- 0.47442
1 3d1+ -0.91383 1 4f1+ -0.34435 1 4f2- 0.77729 2 2px 0.40485 2 2px 0.30112
4 2px -0.94860 4 3d1+ -0.34061 5 2px -0.77427 5 3d2- 0.33678
18.2 0.00000 1.49862 1 2px 0.37458 1 2px -1.14207 1 2px -0.39147 1 3d2- -0.38798 1 4f1+ 0.25290
1 4f3+ 0.85650 2 3d2- -0.57799 3 2px -0.30502 3 3d2- 0.25605 3 3d1+ 0.35878
5 2px 1.05963 5 3d2- -0.51095 5 3d1+ 0.26546
19.2 0.00000 1.57453 1 2px 0.85936 1 2px 1.08358 1 3d1+ -0.49758 1 4f1+ 0.75909 1 4f3+ -0.69427
1 4f2- 0.33957 2 2px 0.29361 2 2px -0.26080 2 3d1+ -0.39383 3 2px -0.30290
3 3d2- -0.36480 3 3d1+ 0.45451 4 2px -1.33149 4 3d1+ -0.60142 5 2px -0.78328
5 3d2- 0.27652
20.2 0.00000 1.72057 1 2px -0.71188 1 2px -0.36309 1 2px 1.73704 1 3d1+ 0.57808 1 4f1+ 0.26348
1 4f2- -0.38727 2 2px -0.36049 2 2px -1.54174 2 2px 0.55780 2 3d2- -0.90522
2 3d1+ -0.31761 3 2px 0.83999 3 2px -0.27939 3 3d2- -0.58293 3 3d1+ -0.91333
4 2px -0.52611 4 2px 0.55200 4 3d2- 0.49297 5 2px -0.25379 5 3d1+ 0.45318
21.2 0.00000 1.78069 1 2px 0.39828 1 2px -0.72134 1 3d2- -0.33759 1 3d1+ -0.31129 1 4f1+ -0.31231
2 2px 0.50511 2 2px -0.32862 2 3d2- 0.54825 2 3d1+ 0.28971 3 2px -0.28691
3 3d2- 0.27281 3 3d1+ 0.27267 4 3d2- 0.62712 5 2px 0.93535 5 2px -0.71560
5 3d2- 0.61285 5 3d1+ 0.34327
22.2 0.00000 1.83260 1 2px -0.34652 1 2px -0.28221 1 2px 3.31722 1 2px 0.71417 1 2px -0.31322
1 3d2- -1.73044 1 3d1+ 3.00314 1 4f1+ 0.80601 1 4f2- -1.32658 2 2px -0.40736
2 2px -0.97517 2 2px -3.22764 2 2px 0.82805 2 3d2- -1.57379 2 3d1+ 2.34968
2 4f1+ -0.37109 2 4f3+ 0.25415 2 4f2- 0.39425 3 2px 0.28021 4 2px 0.74321
5 2px 0.41255
23.2 0.00000 1.90321 1 2px -0.30762 1 2px 0.88513 1 3d2- -1.24159 1 3d1+ 0.49494 1 4f1+ 1.04146
1 4f2- -0.50417 2 2px -0.51473 2 3d1+ 1.66116 2 4f2- 0.28723 3 2px -0.69186
3 3d2- 0.42902 3 3d1+ 0.98224 4 2px -0.80604 4 2px 0.40173 4 3d1+ 0.67217
5 2px 0.27639 5 2px 0.68565 5 3d2- -0.45981
24.2 0.00000 2.09378 1 2px -0.96563 1 2px -0.37055 1 3d2- 1.30934 1 3d1+ 1.33580 1 4f1+ -0.76338
1 4f3+ -0.48812 1 4f2- -1.31808 2 2px -0.34443 2 3d2- 0.41169 2 3d1+ 0.62566
2 4f3+ 0.29915 2 4f2- 0.25504 3 2px -0.31216 3 3d1+ 0.32973 4 2px 1.50284
4 2px 1.23882 4 3d2- 0.44939 4 3d1+ 0.84082 5 2px -0.86761 5 3d1+ 0.90974
25.2 0.00000 2.15125 1 3d2- 0.25715 1 3d2- -2.72977 1 3d1+ -1.46131 1 4f1+ 0.30455 1 4f3+ 0.29911
2 2px -0.25281 4 2px -0.81437 4 2px -1.26361 4 3d2- -0.49133 4 3d1+ -0.97837
5 2px 1.06348 5 2px 1.59942 5 3d2- -1.38029 5 3d1+ 0.38761
26.2 0.00000 2.21443 1 2px -1.80089 1 2px -0.44846 1 3d1+ -0.28113 1 3d2- -0.82207 1 3d1+ 0.95739
1 4f3+ 0.60201 1 4f2- 0.55581 2 2px -0.30719 2 3d2- -0.28614 2 4f2- 0.39196
3 4f3+ 0.42438 4 2px 0.73166 4 3d2- 0.60335 4 3d1+ 0.35111 5 2px 0.60027
5 2px 0.96920 5 3d2- -0.65375 5 3d1+ -0.70080
27.2 0.00000 2.25192 1 2px -0.44931 1 4f1+ -1.03083 1 4f3+ -1.05957 1 4f2- 0.64464 2 2px 0.95862
2 3d2- 1.00462 2 3d1+ 0.44002 2 4f1+ 0.29403 3 2px -0.54489 3 3d2- 0.32382
3 3d1+ 0.53613 3 4f3+ -0.31868 4 2px 0.36623 4 3d2- 1.17525 4 3d1+ -0.37183
5 2px -0.91630 5 3d2- -0.28877 5 3d1+ -0.47343
28.2 0.00000 2.38323 1 2px 1.75510 1 3d1+ 0.36911 1 3d2- 0.32438 1 3d1+ -0.39403 1 4f3+ -0.82314
1 4f2- 0.44099 2 2px -0.43930 2 2px 0.46180 2 2px -0.28548 2 3d1+ 0.28643
3 4f3+ 0.61137 3 4f2- 0.65649 4 2px -0.51034 4 2px -0.42122 4 3d1+ -0.41774
5 2px -0.98880 5 2px -0.39826 5 3d2- 0.44449
29.2 0.00000 2.45475 1 2px -0.39352 1 2px -1.58141 1 3d1+ 0.25817 1 4f1+ 0.63066 1 4f3+ 0.69395
1 4f2- 0.59249 2 3d2- -0.40422 2 3d1+ -1.01547 2 4f3+ 0.45176 2 4f2- -0.47126
3 2px 0.54278 3 2px -0.27432 3 2px 0.33904 3 3d2- -0.27750 3 3d1+ -0.53725
3 4f1+ -0.29282 3 4f2- 0.39136 4 2px 0.54106 4 3d1+ 0.79510 5 2px 0.84409
5 2px 0.66366 5 3d2- -0.71694 5 3d1+ -0.55796
30.2 0.00000 2.58039 1 2px -0.65462 1 3d2- 0.61212 1 3d1+ -1.14174 1 4f1+ -0.56584 1 4f2- 0.77695
2 2px -0.37823 2 2px 0.34289 2 2px -0.26880 2 3d2- -0.27168 2 3d1+ -2.01015
2 4f1+ -0.62551 2 4f3+ 0.37118 2 4f2- -0.62595 3 2px 0.89361 3 2px -0.63016
3 2px 1.42093 3 2px -0.50516 3 3d2- -0.75367 3 3d1+ -1.42502 3 4f1+ 1.13955
3 4f3+ -0.46556 3 4f2- 0.68440 4 2px -0.28606 5 2px -0.27678
31.2 0.00000 2.75548 1 2px -0.85952 1 3d2- 0.45180 1 3d2- 0.29188 1 3d1+ 0.43664 1 4f3+ 0.57576
1 4f2- -0.31577 2 2px -0.64751 2 2px 0.36530 2 3d1+ -0.73180 2 4f3+ -0.48161
2 4f2- 0.58803 3 2px -0.46813 3 3d2- -0.29323 3 4f1+ -0.30829 3 4f3+ -0.50827
3 4f2- 0.75131 4 2px 0.53757 4 2px 0.32556 4 3d1+ 0.43783
32.2 0.00000 2.81221 1 2px 0.40174 1 2px 3.18766 1 3d2- 0.76903 1 3d1+ -1.14570 1 4f1+ 1.00368
1 4f3+ -0.58412 1 4f2- 1.97444 2 2px 0.78472 2 3d2- -0.45067 2 4f3+ 0.94533
2 4f2- 0.63512 3 2px -0.34223 3 2px 0.53514 3 2px -0.32029 4 2px -2.15681
4 2px -1.15375 4 3d2- -0.66507 4 3d1+ -0.99839 5 2px -1.18267 5 2px -0.95386
5 3d2- 1.05268 5 3d1+ -0.65857
33.2 0.00000 2.89572 1 2px 0.32046 1 2px -2.96561 1 2px -0.29079 1 3d1+ 0.67586 1 3d2- 0.52735
1 4f1+ -0.77151 1 4f3+ 0.74047 2 2px -0.99102 2 2px -0.38956 2 2px 2.00087
2 3d2- 0.28453 2 3d1+ -0.59748 2 4f1+ -0.48662 2 4f2- 0.33519 3 2px -0.76291
3 2px -0.27478 3 2px 1.21244 3 4f3+ -0.36777 4 2px 1.22910 4 2px 0.78105
4 3d2- 0.49203 4 3d1+ 0.90093 5 2px 0.70037 5 2px 0.44064 5 3d2- -0.61193
34.2 0.00000 3.05553 1 2px -2.26319 1 2px -0.39231 1 3d2- -0.83341 1 3d1+ -0.31359 1 3d2- -0.98597
1 4f1+ 1.31406 1 4f3+ 2.03960 2 2px 0.68567 2 3d2- -0.63162 2 3d1+ -0.46638
2 4f1+ 1.21549 2 4f3+ 0.30648 2 4f2- 0.29533 3 2px -0.26613 3 3d2- 0.36660
3 4f1+ 0.36325 4 2px -0.46372 4 3d2- -0.69432 5 2px 2.42113 5 2px 1.30569
5 3d2- -1.51539 5 3d1+ -0.36488
35.2 0.00000 3.32740 1 2px -0.87266 1 3d2- 0.97921 1 3d1+ 0.92735 1 3d2- 0.90747 1 3d1+ 0.99343
1 4f3+ 0.35666 1 4f2- -0.63397 2 2px -0.38413 2 2px 0.29718 2 3d2- -0.44823
2 3d1+ 0.25394 2 4f1+ 0.90470 2 4f3+ 0.48270 3 2px -0.25224 3 3d2- 0.49098
3 4f1+ 0.43234 3 4f3+ 0.28762 3 4f2- -0.41396 4 2px 1.50259 4 2px 0.87359
4 3d2- 0.45532 4 3d1+ 1.13552 5 2px -0.40200 5 3d2- 0.51347
36.2 0.00000 3.60991 1 2px 0.28216 1 2px 1.01503 1 2px -0.27926 1 3d2- -0.91466 1 3d1+ 0.92761
1 3d2- -1.01109 1 3d1+ 1.04972 1 4f1+ 0.60234 1 4f2- -1.15264 2 2px 0.81197
2 2px 0.37366 2 2px -2.03972 2 2px -0.83333 2 3d1+ 0.43045 2 3d2- -0.45839
2 3d1+ 1.73172 2 4f1+ -0.59346 2 4f2- 1.02992 3 2px 0.31733 3 2px -0.82572
3 3d1+ 0.73248 3 4f1+ -0.45707 4 2px 0.27658 5 2px 0.66339 5 2px 0.40644
5 3d2- -0.50245
37.2 0.00000 3.82581 1 2px -0.56216 1 3d2- 0.64528 1 3d1+ -0.42207 1 4f1+ -0.25375 1 4f2- 0.26586
2 3d2- 0.42023 2 3d1+ 0.49412 2 3d2- -0.49552 2 3d1+ -1.54820 2 4f2- -0.75986
3 2px -0.31365 3 2px 1.09090 3 2px 0.38525 3 3d2- -1.11021 3 3d1+ 0.28950
3 3d2- 0.35416 3 3d1+ -0.98706 3 4f1+ 0.34140 5 2px -0.27574
38.2 0.00000 3.90440 1 2px -1.10118 1 3d2- 0.43284 1 3d1+ -0.50844 1 4f1+ -0.28760 2 2px 0.62235
2 2px 0.36087 2 2px -2.11860 2 2px -0.72852 2 3d2- -0.45765 2 3d2- -0.44657
2 3d1+ -2.97726 2 4f1+ -0.79158 2 4f2- -1.13232 3 2px -0.95913 3 2px -0.52947
3 2px 2.74869 3 2px 1.32506 3 3d2- 0.35034 3 3d1+ 0.68062 3 3d2- -1.54418
3 3d1+ -2.69380 3 4f1+ 1.15672 3 4f3+ -0.41657 3 4f2- 1.16403 4 2px 0.27474
39.2 0.00000 3.96107 1 2px 0.86773 1 2px 0.48621 1 3d1+ -0.27342 1 4f1+ 0.69099 1 4f2- 0.70570
2 2px 0.44707 2 2px -1.24619 2 2px -1.09569 2 3d2- 0.87268 2 3d1+ 0.40454
2 3d2- -1.74722 2 3d1+ -1.75094 2 4f1+ -0.34865 2 4f3+ 0.65212 2 4f2- -0.67060
3 2px -0.57609 3 2px -0.32448 3 2px 1.85937 3 2px 0.69215 3 3d2- 0.42998
3 3d1+ -0.60599 3 3d2- -0.87249 3 3d1+ -0.95675 3 4f1+ 0.45032 3 4f2- 0.38283
4 2px -0.65841 4 2px -0.37675 4 3d2- -0.30886 5 2px -0.31565 5 3d1+ -0.31239
40.2 0.00000 4.07425 1 2px -2.94192 1 3d2- 0.34533 1 3d1+ -0.80523 1 3d2- 1.23470 1 3d1+ -2.04452
1 4f2- 0.32600 1 4f1+ -0.45791 1 4f2- 0.78508 2 2px -0.79393 2 2px -0.46704
2 2px 2.65982 2 2px 2.31301 2 2px -0.43841 2 3d2- -0.59849 2 3d1+ 1.09140
2 3d2- 1.81930 2 3d1+ -3.02705 2 4f1+ 0.67832 2 4f3+ -0.32559 2 4f2- -1.03805
3 2px 0.27603 3 3d1+ -0.30581 4 2px -0.27159
41.2 0.00000 4.24005 1 3d1+ 0.57861 1 4f1+ 0.36765 1 4f3+ 0.67405 2 2px -0.26076 2 2px 0.58599
2 2px -0.34785 2 3d2- 0.68047 2 3d1+ 0.44695 2 3d2- -0.70973 2 3d1+ 0.27711
2 4f1+ 0.73252 2 4f2- 0.62771 3 2px 0.32362 3 2px -1.00873 3 3d2- 0.49227
3 3d1+ 0.90134 3 4f2- -0.38127 4 2px 0.26675 4 3d1+ 0.25980 5 2px 0.29925
42.2 0.00000 4.73066 1 2px 0.27454 1 2px -1.86457 1 2px 0.34729 1 3d1+ 0.28185 1 3d1+ 0.40934
1 4f1+ -0.42083 1 4f3+ 0.85305 1 4f2- -0.72540 2 2px 0.43969 2 2px 0.34117
2 3d2- 0.43323 2 3d1+ 0.37086 2 4f2- 0.30040 3 2px -0.48963 3 2px -0.32208
3 3d1+ 0.50852 3 4f1+ -0.25468 4 2px -0.40061 4 2px 1.23538 4 3d2- 0.38916
4 3d1+ 0.65332 5 2px -0.25740 5 2px 0.94116 5 3d2- -0.62088
43.2 0.00000 4.76295 1 3d2- -0.32875 1 3d2- -0.89519 1 4f1+ 0.96026 1 4f3+ 0.63238 2 3d1+ 0.72221
2 4f1+ 0.43636 2 4f2- 0.43559 3 2px -0.58860 3 3d1+ 0.25450 3 3d2- 0.30286
4 2px 0.33645 4 2px -0.60709 4 3d1+ -0.27434 5 2px -0.36586 5 2px 1.14412
5 2px 0.37331 5 3d2- -0.69764
44.2 0.00000 4.91010 1 2px -0.70098 1 2px -0.62252 1 2px 1.14463 1 2px 0.61366 1 3d1+ -0.28885
1 4f1+ -0.43035 1 4f3+ 0.47229 1 4f2- 0.77920 1 4f1+ 0.29939 1 4f2- -0.25982
2 2px 0.49711 2 3d1+ -0.51300 2 3d1+ 0.54400 2 4f1+ 0.50544 3 2px -0.42089
3 2px -0.29176 3 3d2- 0.33620 3 3d1+ 0.35406 4 2px -0.42769
45.2 0.00000 5.41312 1 2px 1.32818 1 2px 1.17818 1 2px -2.46509 1 2px -0.55383 1 2px -0.56710
1 3d1+ -0.26461 1 4f1+ -0.36256 1 4f3+ 0.33267 1 4f2- 0.33185 2 2px 0.42494
2 4f1+ 0.53461 2 4f2- -0.45236 4 2px 0.27363 5 2px 0.48098 5 3d2- -0.32756
46.2 0.00000 5.66395 1 3d2- 1.25299 1 3d1+ 0.73034 1 4f1+ 0.27779 1 4f1+ -0.72793 1 4f3+ -0.56410
1 4f2- -0.47242 4 2px -1.22765 4 2px 1.89052 4 2px 0.26978 4 3d2- 0.36917
4 3d1+ 0.37441 5 2px 1.27622 5 2px -1.96480 5 3d2- 0.52357
47.2 0.00000 5.86993 1 2px 2.27365 1 3d2- 0.46760 1 3d1+ -0.78280 1 4f2- -0.32597 1 4f3+ -0.98511
1 4f2- 0.91691 4 2px 1.29815 4 2px -2.21821 4 3d1+ -0.66357 5 2px 1.28770
5 2px -2.26267 5 3d2- 0.70423
48.2 0.00000 6.61424 1 2px 1.16419 1 4f3+ -0.70942 1 4f2- 0.30288 2 4f1+ 0.44585 2 4f3+ -0.40141
2 4f2- 0.66788 2 4f1+ -0.57472 2 4f3+ 0.25995 2 4f2- -0.54697 3 2px 0.27511
3 4f1+ 0.63019 3 4f2- 0.55675 3 4f1+ -0.40998 3 4f2- -0.32681 4 2px -0.59298
4 3d1+ -0.27190 5 2px 0.35399 5 2px -0.94461 5 2px -0.29389 5 3d2- 0.35835
49.2 0.00000 6.92077 1 4f2- 0.29829 2 2px 0.26422 2 3d1+ -0.49198 2 4f1+ -0.40820 2 4f3+ -0.30697
2 4f1+ 0.28353 3 4f1+ 0.27163 3 4f3+ 1.06269 3 4f3+ -0.53631
50.2 0.00000 6.98457 1 2px -0.31787 1 4f1+ -0.41244 1 4f2- -0.39200 2 3d2- 0.25204 2 3d1+ 0.32218
2 4f3+ 0.46218 2 4f3+ -0.33737 3 4f1+ -0.52078 3 4f3+ 0.43965 3 4f2- 0.88422
3 4f2- -0.46918 4 2px 0.53152
51.2 0.00000 7.06034 1 2px -0.33518 1 4f1+ -0.34982 2 2px 0.25147 2 3d2- 0.47722 2 4f3+ 1.04617
2 4f2- 0.41846 2 4f3+ -0.71610 3 4f1+ 0.50306 3 4f1+ -0.34739
52.2 0.00000 7.32424 1 2px 0.65220 1 3d2- -0.25935 1 4f3+ -0.27736 1 4f2- -0.26767 2 2px -0.47426
2 3d1+ 0.55501 2 4f1+ 0.87518 2 4f2- -0.74092 2 4f1+ -0.69944 2 4f2- 0.52263
3 3d1+ 0.27926 3 4f1+ 0.44602 3 4f3+ 0.31793 3 4f1+ -0.43428 3 4f3+ -0.25515

HOMO 2.2 -0.389154 = -10.5894eV
LUMO 3.2 0.022680 = 0.6172eV
LUMO-HOMO 0.411834 = 11.2066eV

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 416.07 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER

2 4 3.25 700 1000 520 2100
GEOM BASIS MCVARS RHF

PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 14.84 6.33 8.43
REAL TIME * 16.63 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************

PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)

Number of frozen core orbitals: 6 ( 6 0 )
Number of active orbitals: 5 ( 3 2 )
Number of external orbitals: 184 ( 122 62 )

State symmetry 1

Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 3
Number of CSFs: 0 (0 determinants, 0 intermediate states)

State symmetry 2

Number of electrons: 12 Spin symmetry=Singlet Space symmetry=2
Number of states: 2
Number of CSFs: 0 (0 determinants, 0 intermediate states)

Valence orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Frozen core orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)

Wavefunction dump at record 2140.2

Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)

Weight factors for state symmetry 1: 0.20000 0.20000 0.20000
Weight factors for state symmetry 2: 0.20000 0.20000

Number of orbital rotations: 490 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 490 Active/Virtual)
Total number of variables: 490

Micro-Iterations solved by the two-step solver

ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME

MORE STATES THAN CONFIGURATIONS SPECIFIED: 0 3

Peterson, Kirk

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Feb 2, 2021, 12:35:30 PM2/2/21

to behnam nikoobakht, molpr...@googlegroups.com

Hi,

I note that your HF occupation is 10 2 but you've specified 9 2 for your CASSCF. So you don't have even enough orbitals in your active space to include the HF determinant. The full valence CAS space would be 14 3. Remember that the occ directive also includes any closed or frozen orbitals.

regards,

-Kirk

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