optimization using the MRCI method
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behnam nikoobakht
Jun 1, 2022, 10:33:16 AM6/1/22
to molpr...@googlegroups.com
Dear Molro developers,
I am trying to perform optimization using the MRCI method. I got the following error.
Any comments would be appreciated.
Thank you
Behnam
Primary working directories : /scratch/behnam/molpro/192828/molpro.C66ynsxle8
Secondary working directories : /scratch/behnam/molpro/192828/molpro.C66ynsxle8Wavefunction directory : /home/behnam/wfu/
Main file repository : /scratch/behnam/molpro/192828/molpro.C66ynsxle8/
id : tcheid
Nodes nprocs
node16.service 4
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf
Variables initialized (934), CPU time= 0.01 sec
***,CH2OO
gprint,basis
gexpec,dm,sm,qm
!
basis=aug-cc-pVTZ
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,11,3
frozen,3,0
wf,24,1,0;state,4;wf,24,2,0;state,3
}
{MRCI;wf,24,1,0}
optg
Commands initialized (763), CPU time= 0.01 sec, 617 directives.
Default parameters read. Elapsed time= 0.10 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 mpp version DATE: 01-Jun-22 TIME: 14:07:16
**********************************************************************************************************************************
SHA1: 8dbd9ae1082e4ce945b0f27595c9eb2d4aa09004
**********************************************************************************************************************************
Variable memory set to 1000000000 words, buffer space
SETTING BASIS = AUG-CC-PVTZ
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 aug-cc-pVTZ selected for orbital group 1
Library entry C P aug-cc-pVTZ selected for orbital group 1
Library entry C D aug-cc-pVTZ selected for orbital group 1
Library entry C F aug-cc-pVTZ selected for orbital group 1
Library entry O S aug-cc-pVTZ selected for orbital group 2
Library entry O P aug-cc-pVTZ selected for orbital group 2
Library entry O D aug-cc-pVTZ selected for orbital group 2
Library entry O F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ 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
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 A' 1 1s 8236.000000 0.000531 -0.000113 0.000000 0.000000
2.1 A' 1235.000000 0.004108 -0.000878 0.000000 0.000000
3.1 A' 280.800000 0.021087 -0.004540 0.000000 0.000000
4.1 A' 79.270000 0.081853 -0.018133 0.000000 0.000000
25.590000 0.234817 -0.055760 0.000000 0.000000
8.997000 0.434401 -0.126895 0.000000 0.000000
3.319000 0.346129 -0.170352 0.000000 0.000000
0.905900 0.039378 0.140382 1.000000 0.000000
0.364300 -0.008983 0.598684 0.000000 0.000000
0.128500 0.002385 0.395389 0.000000 1.000000
5.1 A' 1 1s 0.044020 1.000000
6.1 A' 1 2py 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
7.1 A' 1 2pz 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
8.1 A' 1 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
9.1 A' 1 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
10.1 A' 1 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
11.1 A' 1 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
12.1 A' 1 2py 0.035690 1.000000
13.1 A' 1 2pz 0.035690 1.000000
14.1 A' 1 3d0 1.097000 1.000000
15.1 A' 1 3d2+ 1.097000 1.000000
16.1 A' 1 3d1- 1.097000 1.000000
17.1 A' 1 3d0 0.318000 1.000000
18.1 A' 1 3d2+ 0.318000 1.000000
19.1 A' 1 3d1- 0.318000 1.000000
20.1 A' 1 3d0 0.100000 1.000000
21.1 A' 1 3d2+ 0.100000 1.000000
22.1 A' 1 3d1- 0.100000 1.000000
23.1 A' 1 4f1- 0.761000 1.000000
24.1 A' 1 4f0 0.761000 1.000000
25.1 A' 1 4f3- 0.761000 1.000000
26.1 A' 1 4f2+ 0.761000 1.000000
27.1 A' 1 4f1- 0.268000 1.000000
28.1 A' 1 4f0 0.268000 1.000000
29.1 A' 1 4f3- 0.268000 1.000000
30.1 A' 1 4f2+ 0.268000 1.000000
31.1 A' 2 1s 15330.000000 0.000508 -0.000115 0.000000 0.000000
32.1 A' 2299.000000 0.003929 -0.000895 0.000000 0.000000
33.1 A' 522.400000 0.020243 -0.004636 0.000000 0.000000
34.1 A' 147.300000 0.079181 -0.018724 0.000000 0.000000
47.550000 0.230687 -0.058463 0.000000 0.000000
16.760000 0.433118 -0.136463 0.000000 0.000000
6.207000 0.350260 -0.175740 0.000000 0.000000
1.752000 0.042728 0.160934 1.000000 0.000000
0.688200 -0.008154 0.603418 0.000000 0.000000
0.238400 0.002381 0.378765 0.000000 1.000000
35.1 A' 2 1s 0.073760 1.000000
36.1 A' 2 2py 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
37.1 A' 2 2pz 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
38.1 A' 2 2py 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
39.1 A' 2 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
40.1 A' 2 2py 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
41.1 A' 2 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
42.1 A' 2 2py 0.059740 1.000000
43.1 A' 2 2pz 0.059740 1.000000
44.1 A' 2 3d0 2.314000 1.000000
45.1 A' 2 3d2+ 2.314000 1.000000
46.1 A' 2 3d1- 2.314000 1.000000
47.1 A' 2 3d0 0.645000 1.000000
48.1 A' 2 3d2+ 0.645000 1.000000
49.1 A' 2 3d1- 0.645000 1.000000
50.1 A' 2 3d0 0.214000 1.000000
51.1 A' 2 3d2+ 0.214000 1.000000
52.1 A' 2 3d1- 0.214000 1.000000
53.1 A' 2 4f1- 1.428000 1.000000
54.1 A' 2 4f0 1.428000 1.000000
55.1 A' 2 4f3- 1.428000 1.000000
56.1 A' 2 4f2+ 1.428000 1.000000
57.1 A' 2 4f1- 0.500000 1.000000
58.1 A' 2 4f0 0.500000 1.000000
59.1 A' 2 4f3- 0.500000 1.000000
60.1 A' 2 4f2+ 0.500000 1.000000
61.1 A' 3 1s 15330.000000 0.000508 -0.000115 0.000000 0.000000
62.1 A' 2299.000000 0.003929 -0.000895 0.000000 0.000000
63.1 A' 522.400000 0.020243 -0.004636 0.000000 0.000000
64.1 A' 147.300000 0.079181 -0.018724 0.000000 0.000000
47.550000 0.230687 -0.058463 0.000000 0.000000
16.760000 0.433118 -0.136463 0.000000 0.000000
6.207000 0.350260 -0.175740 0.000000 0.000000
1.752000 0.042728 0.160934 1.000000 0.000000
0.688200 -0.008154 0.603418 0.000000 0.000000
0.238400 0.002381 0.378765 0.000000 1.000000
65.1 A' 3 1s 0.073760 1.000000
66.1 A' 3 2py 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
67.1 A' 3 2pz 34.460000 0.015928
7.749000 0.099740
2.280000 0.310492
0.715600 0.491026
0.214000 0.336337
68.1 A' 3 2py 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
69.1 A' 3 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 1.000000
0.214000 0.000000
70.1 A' 3 2py 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
71.1 A' 3 2pz 34.460000 0.000000
7.749000 0.000000
2.280000 0.000000
0.715600 0.000000
0.214000 1.000000
72.1 A' 3 2py 0.059740 1.000000
73.1 A' 3 2pz 0.059740 1.000000
74.1 A' 3 3d0 2.314000 1.000000
75.1 A' 3 3d2+ 2.314000 1.000000
76.1 A' 3 3d1- 2.314000 1.000000
77.1 A' 3 3d0 0.645000 1.000000
78.1 A' 3 3d2+ 0.645000 1.000000
79.1 A' 3 3d1- 0.645000 1.000000
80.1 A' 3 3d0 0.214000 1.000000
81.1 A' 3 3d2+ 0.214000 1.000000
82.1 A' 3 3d1- 0.214000 1.000000
83.1 A' 3 4f1- 1.428000 1.000000
84.1 A' 3 4f0 1.428000 1.000000
85.1 A' 3 4f3- 1.428000 1.000000
86.1 A' 3 4f2+ 1.428000 1.000000
87.1 A' 3 4f1- 0.500000 1.000000
88.1 A' 3 4f0 0.500000 1.000000
89.1 A' 3 4f3- 0.500000 1.000000
90.1 A' 3 4f2+ 0.500000 1.000000
91.1 A' 4 1s 33.870000 0.006068 0.000000 0.000000
92.1 A' 5.095000 0.045308 0.000000 0.000000
93.1 A' 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
94.1 A' 4 1s 0.025260 1.000000
95.1 A' 4 2py 1.407000 1.000000
96.1 A' 4 2pz 1.407000 1.000000
97.1 A' 4 2py 0.388000 1.000000
98.1 A' 4 2pz 0.388000 1.000000
99.1 A' 4 2py 0.102000 1.000000
100.1 A' 4 2pz 0.102000 1.000000
101.1 A' 4 3d0 1.057000 1.000000
102.1 A' 4 3d2+ 1.057000 1.000000
103.1 A' 4 3d1- 1.057000 1.000000
104.1 A' 4 3d0 0.247000 1.000000
105.1 A' 4 3d2+ 0.247000 1.000000
106.1 A' 4 3d1- 0.247000 1.000000
107.1 A' 5 1s 33.870000 0.006068 0.000000 0.000000
108.1 A' 5.095000 0.045308 0.000000 0.000000
109.1 A' 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
110.1 A' 5 1s 0.025260 1.000000
111.1 A' 5 2py 1.407000 1.000000
112.1 A' 5 2pz 1.407000 1.000000
113.1 A' 5 2py 0.388000 1.000000
114.1 A' 5 2pz 0.388000 1.000000
115.1 A' 5 2py 0.102000 1.000000
116.1 A' 5 2pz 0.102000 1.000000
117.1 A' 5 3d0 1.057000 1.000000
118.1 A' 5 3d2+ 1.057000 1.000000
119.1 A' 5 3d1- 1.057000 1.000000
120.1 A' 5 3d0 0.247000 1.000000
121.1 A' 5 3d2+ 0.247000 1.000000
122.1 A' 5 3d1- 0.247000 1.000000
1.2 A" 1 2px 18.710000 0.014031 0.000000 0.000000
2.2 A" 4.133000 0.086866 0.000000 0.000000
3.2 A" 1.200000 0.290216 0.000000 0.000000
0.382700 0.501008 1.000000 0.000000
0.120900 0.343406 0.000000 1.000000
4.2 A" 1 2px 0.035690 1.000000
5.2 A" 1 3d2- 1.097000 1.000000
6.2 A" 1 3d1+ 1.097000 1.000000
7.2 A" 1 3d2- 0.318000 1.000000
8.2 A" 1 3d1+ 0.318000 1.000000
9.2 A" 1 3d2- 0.100000 1.000000
10.2 A" 1 3d1+ 0.100000 1.000000
11.2 A" 1 4f1+ 0.761000 1.000000
12.2 A" 1 4f3+ 0.761000 1.000000
13.2 A" 1 4f2- 0.761000 1.000000
14.2 A" 1 4f1+ 0.268000 1.000000
15.2 A" 1 4f3+ 0.268000 1.000000
16.2 A" 1 4f2- 0.268000 1.000000
17.2 A" 2 2px 34.460000 0.015928 0.000000 0.000000
18.2 A" 7.749000 0.099740 0.000000 0.000000
19.2 A" 2.280000 0.310492 0.000000 0.000000
0.715600 0.491026 1.000000 0.000000
0.214000 0.336337 0.000000 1.000000
20.2 A" 2 2px 0.059740 1.000000
21.2 A" 2 3d2- 2.314000 1.000000
22.2 A" 2 3d1+ 2.314000 1.000000
23.2 A" 2 3d2- 0.645000 1.000000
24.2 A" 2 3d1+ 0.645000 1.000000
25.2 A" 2 3d2- 0.214000 1.000000
26.2 A" 2 3d1+ 0.214000 1.000000
27.2 A" 2 4f1+ 1.428000 1.000000
28.2 A" 2 4f3+ 1.428000 1.000000
29.2 A" 2 4f2- 1.428000 1.000000
30.2 A" 2 4f1+ 0.500000 1.000000
31.2 A" 2 4f3+ 0.500000 1.000000
32.2 A" 2 4f2- 0.500000 1.000000
33.2 A" 3 2px 34.460000 0.015928 0.000000 0.000000
34.2 A" 7.749000 0.099740 0.000000 0.000000
35.2 A" 2.280000 0.310492 0.000000 0.000000
0.715600 0.491026 1.000000 0.000000
0.214000 0.336337 0.000000 1.000000
36.2 A" 3 2px 0.059740 1.000000
37.2 A" 3 3d2- 2.314000 1.000000
38.2 A" 3 3d1+ 2.314000 1.000000
39.2 A" 3 3d2- 0.645000 1.000000
40.2 A" 3 3d1+ 0.645000 1.000000
41.2 A" 3 3d2- 0.214000 1.000000
42.2 A" 3 3d1+ 0.214000 1.000000
43.2 A" 3 4f1+ 1.428000 1.000000
44.2 A" 3 4f3+ 1.428000 1.000000
45.2 A" 3 4f2- 1.428000 1.000000
46.2 A" 3 4f1+ 0.500000 1.000000
47.2 A" 3 4f3+ 0.500000 1.000000
48.2 A" 3 4f2- 0.500000 1.000000
49.2 A" 4 2px 1.407000 1.000000
50.2 A" 4 2px 0.388000 1.000000
51.2 A" 4 2px 0.102000 1.000000
52.2 A" 4 3d2- 1.057000 1.000000
53.2 A" 4 3d1+ 1.057000 1.000000
54.2 A" 4 3d2- 0.247000 1.000000
55.2 A" 4 3d1+ 0.247000 1.000000
56.2 A" 5 2px 1.407000 1.000000
57.2 A" 5 2px 0.388000 1.000000
58.2 A" 5 2px 0.102000 1.000000
59.2 A" 5 3d2- 1.057000 1.000000
60.2 A" 5 3d1+ 1.057000 1.000000
61.2 A" 5 3d2- 0.247000 1.000000
62.2 A" 5 3d1+ 0.247000 1.000000
NUCLEAR CHARGE: 24
NUMBER OF PRIMITIVE AOS: 255
NUMBER OF SYMMETRY AOS: 224
NUMBER OF CONTRACTIONS: 184 ( 122A' + 62A" )
NUMBER OF CORE ORBITALS: 3 ( 3A' + 0A" )
NUMBER OF VALENCE ORBITALS: 14 ( 11A' + 3A" )
NUCLEAR REPULSION ENERGY 70.02306351
Eigenvalues of metric
1 0.647E-04 0.940E-04 0.191E-03 0.291E-03 0.493E-03 0.762E-03 0.993E-03 0.116E-02
2 0.361E-02 0.562E-02 0.659E-02 0.798E-02 0.127E-01 0.187E-01 0.223E-01 0.337E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
362.021 MB (compressed) written to integral file ( 52.0%)
Node minimum: 86.508 MB, node maximum: 93.848 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18496656. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15998157 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 87231533. AND WROTE 18113041. INTEGRALS IN 53 RECORDS. CPU TIME: 1.19 SEC, REAL TIME: 1.31 SEC
SORT2 READ 72499405. AND WROTE 74019414. INTEGRALS IN 1432 RECORDS. CPU TIME: 0.33 SEC, REAL TIME: 0.44 SEC
Node minimum: 18496656. Node maximum: 18521530. integrals
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 18 31.64 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 3.29 3.17
REAL TIME * 5.01 SEC
DISK USED * 32.01 MB (local), 1.35 GB (total)
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
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-06 (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 -188.51550825 276.287981 0.00000 0.03324 -3.32133 0 start
2 0.000D+00 0.988D-02 -188.55792391 277.442168 0.00000 0.40839 -1.38896 1 diag
3 0.118D-01 0.867D-02 -188.62726590 277.981383 0.00000 0.23741 -2.28544 2 diag
4 0.606D-02 0.118D-02 -188.62966312 277.525947 0.00000 0.25264 -2.21883 3 diag
5 0.114D-02 0.447D-03 -188.63039798 277.784296 0.00000 0.26911 -2.24124 4 diag
6 0.656D-03 0.263D-03 -188.63060772 277.722357 0.00000 0.26489 -2.23195 5 diag
7 0.329D-03 0.115D-03 -188.63067586 277.748087 0.00000 0.27123 -2.24077 6 diag
8 0.247D-03 0.377D-04 -188.63068149 277.752342 0.00000 0.27090 -2.24304 7 diag
9 0.720D-04 0.122D-04 -188.63068223 277.752950 0.00000 0.27108 -2.24503 8 diag
10 0.272D-04 0.613D-05 -188.63068239 277.753368 0.00000 0.27121 -2.24610 9 orth
11 0.162D-04 0.131D-05 -188.63068240 277.753396 0.00000 0.27124 -2.24637 9 diag
12 0.322D-05 0.309D-06 -188.63068240 277.753431 0.00000 0.27125 -2.24641 9 diag
13 0.729D-06 0.625D-07 -188.63068240 277.753422 0.00000 0.27125 -2.24640 0 orth
Final occupancy: 10 2
!RHF STATE 1.1 Energy -188.630682397386
Nuclear energy 70.02306351
One-electron energy -397.53045694
Two-electron energy 138.87671103
Virial quotient -1.00154236
!RHF STATE 1.1 Dipole moment 0.00000000 0.27125098 -2.24640363
Dipole moment /Debye 0.00000000 0.68940605 -5.70941455
!RHF expec <1.1|XX|1.1> -12.939333537102
!RHF expec <1.1|YY|1.1> -12.128882269711
!RHF expec <1.1|ZZ|1.1> -11.527772702146
!RHF expec <1.1|YZ|1.1> -0.903317825450
!RHF expec <1.1|QMXX|1.1> -1.111006051173
!RHF expec <1.1|QMYY|1.1> 0.104670849912
!RHF expec <1.1|QMZZ|1.1> 1.006335201260
!RHF expec <1.1|QMYZ|1.1> -1.354976738175
!RHF expec <1.1|QMRR|1.1> -36.595988508959
ELECTRON ORBITALS
=================
Orbital Occupation Energy Coefficients
1.1 2.00000 -20.73224 2 1s 0.99874
2.1 2.00000 -20.52994 3 1s 0.99881
3.1 2.00000 -11.39504 1 1s 1.00034
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5 1s 8.14537 5 1s 1.66104 5 2py -0.30818 5 2pz 0.57960 5 2py -1.84075
5 2pz 2.66184 5 3d0 -0.47712 5 3d1- -0.89592
38.1 0.00000 0.82970 1 1s -0.57368 1 1s -0.38360 1 1s 37.92146 1 1s 8.39459 1 2py -0.27082
1 2pz 0.55063 1 2pz -0.26123 1 2py 0.64638 1 2pz -10.20751 1 2pz -0.90882
1 3d0 0.65125 1 3d2+ -1.63802 1 3d1- 0.62422 1 3d0 2.79928 1 3d2+ -0.74678
1 3d1- 3.60204 1 4f1- -1.83358 1 4f3- -0.64237 1 4f2+ 0.57699 2 1s -5.13464
2 1s 3.52770 2 2py -2.71197 2 2pz 1.10244 2 2py 0.70064 2 2pz -0.81864
2 3d1- 1.32676 3 1s -1.70955 3 2py -0.52692 3 2pz -0.62823 3 2py -0.67770
3 2pz 0.75782 3 3d0 0.39629 3 3d2+ -0.33467 3 3d1- 0.69228 4 1s -6.67708
4 1s -25.41596 4 1s -1.46319 4 2py -0.88647 4 2pz -1.24884 4 2py -3.21246
4 2pz -3.44979 4 3d0 0.30147 4 3d2+ -0.36280 5 1s -5.27136 5 1s -10.94286
5 1s -0.77396 5 2py 1.44535 5 2pz 0.76250 5 2py 2.84152 5 3d0 0.27062
5 3d1- -0.71842
39.1 0.00000 0.83699 1 1s -6.74494 1 1s -6.04620 1 2py 0.27330 1 2py 0.66497 1 2pz 1.06435
1 2py -0.61860 1 3d0 -0.39339 1 3d2+ 0.27797 1 3d1- 0.31039 1 3d0 2.73821
1 3d2+ 2.91921 1 3d1- 0.41625 1 4f0 0.85109 1 4f2+ 0.68343 2 1s 0.76108
2 1s 9.34222 2 2py -0.69091 2 2pz -1.94097 2 2py 0.75834 2 2pz -1.23226
2 3d0 1.88295 2 3d2+ -0.71456 2 3d1- 1.08696 3 1s -2.25272 3 1s -2.33048
3 2py 0.26194 3 2pz 0.58113 3 2pz 0.62248 3 3d0 0.57987 3 3d1- 0.42967
4 1s 0.54509 4 1s 1.44705 4 2py 0.78938 4 2pz 0.38351 4 3d0 -0.81433
4 3d2+ -0.83377 5 1s 0.61586 5 1s 3.75143 5 1s 1.12617 5 2pz 0.54064
5 2py 1.79512 5 2pz -0.48304
40.1 0.00000 0.86910 1 1s 0.26749 1 1s -13.61124 1 1s -2.63714 1 2py -0.36482 1 2pz 0.73729
1 2py -0.64633 1 2pz 3.64984 1 3d2+ 0.86787 1 3d1- -1.04506 1 3d0 0.87480
1 3d2+ 1.29446 1 3d1- -1.53364 1 4f1- 0.52463 1 4f0 -0.60112 1 4f2+ -0.80110
2 1s -3.18675 2 1s -5.28722 2 2py 1.17618 2 2pz -0.78791 2 2pz 0.62662
2 3d0 -1.76557 2 3d2+ -0.84045 2 3d1- 0.50842 3 1s 0.92961 3 1s 2.54465
3 2py -0.25660 3 2py -1.73972 3 2pz -0.51773 3 2py -0.93501 3 2pz -0.73141
3 3d0 -0.34208 3 3d2+ -0.85350 3 3d1- 1.86874 4 1s 3.23471 4 1s 8.84266
4 1s 0.36943 4 2pz 1.25006 4 2py -1.21687 4 2pz 3.11063 4 3d0 0.85563
4 3d2+ 0.25508 4 3d1- -0.39641 5 1s 2.18625 5 1s 7.62060 5 1s 0.54282
5 2py -0.76494 5 2pz -0.66242 5 2py -1.72706 5 3d1- 0.46894
41.1 0.00000 0.89793 1 1s -3.01215 1 1s -1.23248 1 2py -0.97078 1 2pz -0.78402 1 2py -12.60549
1 2pz -11.49545 1 2pz -0.47426 1 3d0 0.89019 1 3d2+ 0.70481 1 3d1- 1.11186
1 3d0 2.96279 1 3d2+ 1.22778 1 3d1- 1.73094 1 4f0 -0.62735 1 4f3- 0.34287
2 1s 0.55153 2 1s 6.60219 2 2pz -0.90413 2 2py 0.35456 2 2pz -0.71062
2 3d0 0.55697 2 3d1- -0.47766 3 1s 0.32476 3 1s -1.57713 3 2py 0.41673
3 2pz -1.16261 3 2pz 0.32872 3 3d0 1.31963 3 3d2+ 0.68126 4 1s -3.79017
4 1s -22.57256 4 1s -0.50649 4 2py -0.86622 4 2pz -0.59650 4 2py -4.34266
4 2pz -4.07399 4 3d2+ 0.77189 5 1s 3.38788 5 1s 20.42947 5 1s 0.59790
5 2py -0.96372 5 2pz -0.44099 5 2py -5.29961 5 2pz -1.49444 5 3d1- 0.71235
42.1 0.00000 0.91590 1 1s -3.42694 1 1s -0.74173 1 2py 0.56706 1 2py 6.07250 1 2pz -1.30657
1 2py -0.39581 1 2pz -0.93362 1 3d1- 1.08760 1 3d0 -1.20902 1 3d2+ -1.74088
1 3d1- 2.30231 2 1s 1.16537 2 1s 9.20767 2 2py -0.30598 2 2py -0.33609
2 2pz -2.37478 2 2py 1.67980 2 2pz 0.78713 2 3d0 1.31241 2 3d2+ 1.55291
2 3d1- -0.48336 3 1s 0.96260 3 1s -1.60698 3 2py 0.38898 3 2pz -1.80432
3 2py 0.43812 3 3d0 1.55133 3 3d2+ -0.29916 4 1s -0.57630 4 1s 2.82679
4 1s -0.39547 4 2pz -0.29184 4 2py 2.09354 4 2pz 1.28721 4 3d1- 0.27401
5 1s -0.89544 5 1s -8.59881 5 1s 0.31935 5 2pz -0.40142 5 2py 1.54312
5 2pz -1.46945 5 3d2+ 0.33905 5 3d1- 0.43175
43.1 0.00000 0.93986 1 1s 4.49914 1 1s -1.79597 1 2pz 0.42453 1 2pz -1.08005 1 2py 0.73024
1 2pz -2.98666 1 2py 0.47544 1 3d0 0.40285 1 3d2+ 0.29257 1 3d1- 1.78128
1 3d0 -2.32637 1 4f0 -0.48801 1 4f2+ -0.47933 2 1s 7.04559 2 1s 8.02188
2 2py 3.73277 2 2pz 1.62467 2 2py 0.50462 2 2pz 0.33965 2 3d0 0.89282
2 3d1- 0.86941 3 1s -3.41479 3 1s -3.80694 3 2py 1.94873 3 2pz 2.66581
3 2py 0.48881 3 2pz 1.10418 3 3d0 -1.58739 3 3d2+ 0.25091 3 3d1- -0.71358
4 1s -1.80017 4 1s -4.74800 4 1s 0.25984 4 2py -0.87783 4 2pz -0.75572
4 2py -0.79722 4 2pz -3.08331 4 3d1- -0.66805 5 1s 0.27430 5 1s -2.55988
5 1s -0.26865 5 2pz -0.77015 5 2py 0.77787 5 2pz -0.46590 5 3d0 0.42044
5 3d1- 0.89701
44.1 0.00000 0.97402 1 1s -0.41632 1 1s 9.68758 1 1s 0.97671 1 2pz -0.25350 1 2py 1.23628
1 2pz -0.79481 1 2py -2.22808 1 2pz 1.93157 1 2pz 0.94251 1 3d0 -0.55448
1 3d2+ -1.39441 1 3d1- 0.95683 1 3d0 0.56538 1 3d2+ -0.65573 1 3d1- -0.47010
1 4f2+ -0.51527 2 1s -2.24565 2 1s -2.96329 2 2py 0.27770 2 2pz -0.31804
2 2py 1.33595 2 2pz -2.10916 2 2py 0.54461 2 2pz -2.60487 2 3d0 -0.50906
2 3d2+ -0.76253 2 3d1- -1.68906 3 1s 1.67579 3 1s 3.10475 3 2py -0.85675
3 2pz -0.79153 3 2py -1.00886 3 3d0 -0.37593 3 3d1- 0.79320 4 1s -1.51008
4 1s -3.91099 4 2pz -0.77564 4 2py 0.53288 4 2pz -1.82723 4 3d0 -0.72225
4 3d1- 0.27980 5 1s 0.38601 5 1s -3.01255 5 1s -4.18904 5 2py 1.67392
5 2pz -0.44523 5 2py 2.28011 5 2pz -0.99570 5 3d2+ 1.16983 5 3d1- 0.94709
45.1 0.00000 1.00519 1 1s -0.59257 1 1s 0.45935 1 2py -0.57101 1 2py 1.77755 1 2pz 1.75320
1 2py 5.39261 1 2pz 1.59930 1 2py -0.35160 1 2pz -0.26440 1 3d0 -1.57490
1 3d2+ -0.49155 1 3d1- -0.58669 1 3d0 -2.53231 1 3d2+ -1.36628 1 3d1- -2.03488
1 4f1- 0.31932 1 4f0 -0.57367 1 4f2+ -0.26379 2 1s 3.14326 2 1s 1.78626
2 2py 2.79917 2 2pz 3.57253 2 2py 1.50056 2 2pz 2.47895 2 3d0 -0.70574
2 3d2+ -0.56718 2 3d1- 1.15636 3 1s -2.59679 3 1s -3.34661 3 2py -0.27817
3 2py 1.42015 3 2pz 2.09487 3 3d0 -0.50255 3 3d2+ 0.26908 3 3d1- -0.28948
4 1s 3.48922 4 1s 11.73405 4 2py 0.90202 4 2pz 1.59567 4 2py 2.30535
4 2pz 2.52742 4 3d0 0.53982 4 3d2+ 0.25726 4 3d1- 1.44148 5 1s -2.22379
5 1s -11.03268 5 2py 1.28286 5 2py 3.13609 5 2pz 2.08648 5 3d0 0.87403
5 3d2+ 0.57195
46.1 0.00000 1.03957 1 1s -4.03348 1 1s 0.78205 1 2py -0.32097 1 2py 1.00619 1 2pz 1.00956
1 2py -5.89733 1 2pz -5.14950 1 2py -1.49406 1 2pz -1.31189 1 3d0 0.60478
1 3d2+ 0.84457 1 3d1- -0.58438 1 3d0 3.78687 1 3d2+ 2.29794 1 3d1- 1.07654
1 4f0 -0.41449 2 1s 0.63346 2 1s 3.69518 2 2pz 0.30331 2 2py 0.29507
2 2pz 0.93661 2 2py 0.50012 2 2pz 2.28866 2 3d0 -0.49542 2 3d2+ -0.44742
2 3d1- 0.67704 3 1s -1.02136 3 1s -4.67559 3 2py -0.35576 3 2pz 0.93242
3 2py 1.14862 3 2pz 0.81938 3 3d1- -0.49511 4 1s -0.37898 4 1s 0.39150
4 1s -6.03236 4 1s -1.17172 4 2pz 1.26728 4 2py -2.66724 4 2pz 2.63930
4 3d0 1.74435 5 1s 0.30009 5 1s 2.27724 5 1s 9.27622 5 1s 0.80030
5 2pz -0.89653 5 3d2+ 1.24785
47.1 0.00000 1.04777 1 1s 0.46558 1 1s 0.39247 1 1s -15.12135 1 1s -3.42443 1 2pz -0.53410
1 2py 4.02926 1 2pz 1.54647 1 2py 0.88710 1 2pz 0.33900 1 3d0 0.27249
1 3d2+ 1.22156 1 3d1- -0.83714 1 3d2+ 1.23649 1 3d1- -1.72911 1 4f1- 1.17238
1 4f0 0.53604 1 4f3- 0.33823 1 4f2+ 0.28226 2 1s 1.05632 2 1s -2.17744
2 2py -0.98636 2 2pz -5.18033 2 2py -0.92570 2 2pz -1.40560 2 3d2+ 0.83924
2 3d1- -0.83930 3 1s 3.43373 3 1s 4.09812 3 2py -1.06779 3 2pz -2.43904
3 2py -0.61454 3 2pz -0.58383 3 3d0 0.34028 3 3d2+ -0.31354 3 3d1- 0.68710
4 1s 3.83107 4 1s 8.49954 4 1s 0.77458 4 2py 0.42010 4 2pz 0.65833
4 2py -0.78706 4 2pz 0.87016 4 3d0 -0.52401 4 3d2+ 0.90870 4 3d1- -0.89761
5 1s 3.74321 5 1s 0.93792 5 1s -0.33029 5 2py -1.15592 5 2pz 0.41313
5 2py 0.64404 5 2pz 1.77144 5 3d2+ 0.74689 5 3d1- -0.92837
48.1 0.00000 1.09194 1 1s -2.02242 1 1s 1.05289 1 2py -0.48528 1 2py 2.92502 1 2pz 0.48629
1 2py 0.35824 1 2pz 0.42255 1 3d2+ 0.62049 1 3d1- -0.54870 1 3d0 3.21378
1 3d2+ 0.83322 1 3d1- -2.89779 1 4f0 0.30353 2 1s 2.07469 2 1s 6.55709
2 2py 1.36860 2 2pz 3.06704 2 2py 1.21454 2 2pz 0.61569 2 3d0 1.19466
2 3d2+ -0.25005 2 3d1- 2.94661 3 1s -5.94772 3 1s -7.42238 3 2py 1.18338
3 2pz 4.27264 3 2py 0.27270 3 2pz 1.58011 3 3d0 -0.87469 3 3d2+ -0.68586
3 3d1- -0.58141 4 1s 1.29407 4 1s 1.07644 4 1s 0.38115 4 2py -2.76707
4 2pz 1.44775 4 3d2+ 0.87374 5 1s 1.29113 5 1s 0.81019 5 1s -0.41175
5 2py -0.60913 5 2pz 0.41977 5 2py -0.27507 5 2pz 2.04173 5 3d0 -1.04541
5 3d2+ -0.38024 5 3d1- -0.50152
49.1 0.00000 1.15068 1 1s 0.26318 1 1s -0.69280 1 1s 4.30690 1 2py -0.42748 1 2pz 0.72419
1 2py -4.14643 1 2pz 2.39119 1 2py -0.91305 1 3d0 -0.43774 1 3d1- -1.11243
1 3d2+ -0.37718 1 3d1- -1.93107 1 4f1- 1.00261 1 4f0 -0.48083 1 4f2+ -0.28966
2 1s -0.33634 2 1s 4.81825 2 1s 2.94976 2 2py 3.38957 2 2pz 9.75219
2 2py 1.24133 2 2pz 5.38633 2 3d0 0.61102 2 3d2+ -0.55905 2 3d1- 0.86349
2 4f0 0.33181 3 1s -6.75696 3 1s -12.76825 3 2pz -0.43521 3 2py 3.92066
3 2pz 6.80504 3 2py 1.39253 3 2pz 1.76852 3 3d1- -0.31263 3 3d0 -0.72518
3 3d2+ 0.72134 3 3d1- -1.16304 4 1s 2.06382 4 1s 2.46537 4 1s -0.64484
4 2py 0.39492 4 2pz 0.48013 4 2py -0.74157 4 2pz 0.86656 4 3d0 0.28473
4 3d2+ 0.34119 5 1s 1.18352 5 1s 4.00225 5 2pz -0.38704 5 2py -1.05838
5 2pz 1.48540 5 3d2+ 0.35732
50.1 0.00000 1.20023 1 1s 0.58607 1 1s 0.29795 1 1s -1.23757 1 1s 1.37227 1 2py -1.81130
1 2pz 1.80747 1 2py 1.54344 1 2pz -0.64469 1 2py 0.52124 1 2pz 0.38846
1 3d2+ 0.80459 1 3d1- 0.41267 1 3d1- 4.73861 1 4f1- 1.43964 1 4f0 0.93525
1 4f3- 0.53411 2 1s 3.74668 2 1s 1.04587 2 2py 0.30719 2 2py -2.94567
2 2pz 0.90852 2 2py -1.01981 2 2pz -0.43444 2 3d0 -1.46170 2 3d2+ 1.60842
2 3d1- 1.52828 3 1s 0.56804 3 1s -0.29824 3 2pz 0.68769 3 2py 0.33572
3 3d0 -0.27081 3 3d2+ -0.44411 3 3d1- -0.42735 4 1s -0.25618 4 1s 1.95966
4 1s -4.13936 4 1s 0.29588 4 2py 0.68623 4 2py 1.47523 4 2pz -0.72953
4 3d0 -0.35125 4 3d2+ -0.45157 4 3d1- 0.32726 5 1s -0.25988 5 1s 3.56653
5 1s -1.99019 5 1s -0.61938 5 2py -1.07182 5 2pz -3.70008 5 3d0 -0.71542
5 3d2+ -0.35877 5 3d1- 0.52354
51.1 0.00000 1.30664 1 1s 0.25304 1 1s -8.43920 1 1s -2.55922 1 2py -0.27803 1 2py 0.97847
1 2pz -0.33410 1 2py -4.25800 1 2pz -6.46585 1 2py -0.57688 1 3d0 -2.53511
1 3d2+ -0.43838 1 3d1- 0.37161 1 3d0 -0.34703 1 3d2+ 0.38226 1 3d1- 1.93217
1 4f1- 1.13334 1 4f0 -0.82435 1 4f3- -0.45724 1 4f2+ 0.28400 2 1s 8.19178
2 1s 7.03025 2 2py 6.59136 2 2pz -2.31671 2 2py 1.17695 2 2pz -1.14432
2 3d0 -3.27708 2 3d2+ -2.11093 3 1s -1.39101 3 2py -2.30854 3 2pz 2.29647
3 2pz 0.58249 3 3d0 -1.78486 3 3d2+ -0.81799 3 3d1- 0.49197 4 1s 2.33013
4 1s -7.84063 4 2py 0.74773 4 2pz 0.53717 4 2py 0.45413 4 2pz -2.31241
4 3d0 -0.96766 4 3d2+ -0.34018 4 3d1- 0.46910 5 1s -0.45555 5 1s 5.80912
5 1s 0.70043 5 2py 0.86970 5 2py -0.83770 5 2pz -1.23219 5 3d0 -0.31447
5 3d2+ 0.82803 5 3d1- 0.49921
52.1 0.00000 1.33674 1 1s -0.32197 1 2pz -0.34486 1 2py 0.44448 1 2pz -1.41740 1 2py -3.77763
1 2pz -7.67246 1 2py -0.50204 1 2pz -0.61463 1 3d0 -0.84802 1 3d2+ -0.51679
1 3d1- 0.38781 1 3d0 0.58055 1 3d1- 0.95830 1 4f3- -0.42279 1 4f2+ -0.64919
2 1s 2.71566 2 1s 3.88221 2 2py 1.35587 2 2pz -1.46220 2 2py 0.86747
2 2pz -0.31124 2 3d0 -1.10974 2 3d1- -2.11678 3 1s 2.01953 3 1s -1.29080
3 2py -0.33444 3 2py -0.27092 3 2py 1.12109 3 2pz -0.76890 3 2pz 0.45813
3 3d2+ 0.30108 3 3d1- -0.69431 4 1s -1.66866 4 1s -8.72383 4 1s -0.58890
4 2py -0.29391 4 2pz -0.36558 4 2py -0.89664 4 2pz -0.94731 4 3d0 0.27961
4 3d2+ -1.09894 4 3d1- -0.34564 5 1s -1.00145 5 1s 3.97163 5 1s 0.48465
5 2py 0.55538 5 2pz 0.47151 5 2py -0.94243 5 2pz 0.71662 5 3d0 -0.63559
5 3d2+ 0.28631 5 3d1- -0.87740
53.1 0.00000 1.41242 1 1s 0.44610 1 1s 0.63627 1 1s -0.97719 1 2py -0.37699 1 2pz 0.47128
1 2py -0.86179 1 2pz 1.61048 1 2py -3.85201 1 2pz 4.63583 1 2py -0.64823
1 3d0 0.59360 1 3d2+ 0.45858 1 3d1- -1.12953 1 3d0 0.77698 1 3d2+ 0.96070
1 3d1- -1.01161 1 4f1- -1.07722 1 4f3- -0.48569 2 1s -5.43085 2 1s -5.37105
2 2py -2.62641 2 2pz 2.61236 2 2py -0.92942 2 2pz 0.81776 2 3d0 0.55323
2 3d1- 1.08212 3 1s 0.34330 3 1s -1.55774 3 1s 1.89384 3 2py 1.07426
3 2pz -0.48556 3 2pz -0.67652 3 3d0 0.65810 3 3d1- -0.78757 4 1s 0.98949
4 1s 3.15298 4 1s -0.28494 4 2py 0.92705 4 2pz 0.61889 4 2py 0.45795
4 3d0 -0.61759 4 3d2+ -0.70785 5 1s 1.55521 5 1s 3.85603 5 1s 0.55294
5 2py -0.96260 5 2py 0.28618 5 2pz -0.31707 5 3d2+ 0.46673
54.1 0.00000 1.45114 1 1s -1.80103 1 1s -0.63500 1 2py 0.45176 1 2pz 0.29009 1 2pz -0.66113
1 2py 18.34353 1 2pz 8.81999 1 2py 1.44854 1 2pz 0.88007 1 3d0 0.62502
1 3d1- 0.99018 1 3d0 -2.14888 1 3d2+ -0.62128 1 3d1- -1.35019 1 4f1- 0.39187
1 4f0 0.68329 1 4f3- -0.63739 1 4f2+ 0.90543 2 1s 3.90687 2 1s 0.95520
2 2py 0.31820 2 2py -4.71395 2 2pz -2.95247 2 2pz 0.65452 2 3d0 2.71739
2 3d2+ 1.46302 2 3d1- -1.06399 3 1s 1.23216 3 1s -0.28821 3 2py -0.28180
3 2py -0.41290 3 2py 3.48644 3 2pz -1.23101 3 2py 0.50611 3 2pz -0.26474
3 3d0 0.72452 3 3d2+ 0.74712 3 3d1- -1.65558 4 1s 0.78913 4 1s 20.30852
4 1s 1.47476 4 2py -0.48709 4 2pz -0.82057 4 2py 1.29509 4 2pz 3.58125
4 3d2+ 0.66974 4 3d1- -0.60126 5 1s -1.21473 5 1s -21.20490 5 1s -1.39987
5 2py -0.26393 5 2py 4.63524 5 2pz -0.76069 5 3d0 -0.67287 5 3d2+ -0.33266
5 3d1- 1.16113
55.1 0.00000 1.46126 1 1s -0.26453 1 1s 2.98675 1 1s 0.48084 1 2py 0.37215 1 2pz 0.28004
1 2py 2.61499 1 2pz 3.50142 1 2py 0.50238 1 3d0 1.48318 1 3d2+ -0.30795
1 3d1- 0.43480 1 3d0 1.80682 1 3d2+ 0.60166 1 3d1- -2.45454 1 4f1- 1.29669
1 4f0 0.35527 1 4f3- -0.50944 2 1s -2.99431 2 1s -2.78702 2 2py -2.34895
2 2py -0.82959 2 2pz -1.35613 2 3d0 3.17092 2 3d2+ 0.47534 2 3d1- 0.72797
3 1s -2.26649 3 1s 2.63733 3 2pz 0.28567 3 2py 0.90565 3 2pz -1.16627
3 2py -0.34735 3 2pz -0.30342 3 3d0 0.72568 4 1s -0.28212 4 1s 3.92329
4 2pz -0.95075 4 2py -0.29005 4 2pz 1.46763 4 3d1- 1.17667 5 1s -3.32971
5 1s -0.45078 5 2py 0.66718 5 2py 1.29774 5 2pz 1.63485 5 3d0 -1.24601
5 3d2+ 0.49294
56.1 0.00000 1.51580 1 1s 1.45457 1 2py -0.31196 1 2py -1.74647 1 2pz -0.25175 1 2py -16.72593
1 2pz -7.04787 1 2py -1.09151 1 2pz -0.39410 1 3d2+ -0.37698 1 3d1- -0.27060
1 3d0 -0.52796 1 3d1- -2.20793 1 4f1- 0.50807 1 4f0 -1.57019 1 4f3- 1.51372
1 4f2+ -0.26278 2 1s -1.27285 2 1s -5.25263 2 2py -0.29191 2 2py 4.35416
2 2pz 6.18235 2 3d0 -1.15843 2 3d2+ -0.94014 2 3d1- -0.57648 2 4f0 0.39364
3 1s -2.52875 3 1s 3.06772 3 2pz 0.26164 3 2pz 0.41578 3 2py 1.80132
3 2pz -0.28077 3 2pz -0.90318 3 3d0 0.51985 3 3d1- -0.85256 4 1s -2.34832
4 1s -14.52433 4 1s -0.96173 4 2py -0.94162 4 2pz -0.34489 4 2py -2.22643
4 2pz -3.96732 4 3d2+ 0.92090 5 1s 4.14395 5 1s 16.96247 5 1s 1.05980
5 2py -0.73417 5 2pz -1.13513 5 2py -4.67592 5 2pz 0.50552 5 3d0 -0.40955
5 3d2+ -0.31369 5 3d1- 0.85001
57.1 0.00000 1.63433 1 1s -14.54988 1 1s -2.02794 1 2pz 0.29148 1 2py 0.54068 1 2pz 0.40340
1 2py 2.03902 1 2pz 6.87431 1 2pz 0.30394 1 3d2+ 1.38471 1 3d1- -0.51397
1 3d0 0.94870 1 3d2+ 1.21193 1 4f1- 0.65628 1 4f0 1.15582 1 4f3- -0.53506
1 4f2+ -0.88160 2 1s -0.47532 2 1s -0.84386 2 2py -0.34811 2 2py -0.28412
2 2py 2.30520 2 2pz -2.95442 2 3d0 -1.72208 2 3d2+ -0.84620 3 1s 0.82684
3 2py -2.84944 3 2pz 0.70723 3 3d0 -0.84671 3 3d2+ -0.72955 3 3d1- 1.39256
3 4f0 0.25620 4 1s 4.82065 4 1s 10.33178 4 1s 0.49633 4 2pz 1.04804
4 2py 0.30277 4 2pz 2.77925 4 3d0 0.56705 4 3d2+ -0.31912 4 3d1- -0.89241
5 1s 1.84648 5 1s 2.57195 5 2pz -1.39195 5 2py 0.28033 5 2pz -1.44537
5 3d2+ 0.65145 5 3d1- 0.94757
58.1 0.00000 1.65046 1 1s 0.36992 1 1s -32.63474 1 1s -5.56051 1 2py -0.42259 1 2pz -1.44284
1 2py -10.86619 1 2pz -1.49503 1 2py 0.71366 1 2pz 0.64065 1 3d0 0.67314
1 3d2+ 3.86609 1 3d1- 0.73629 1 3d0 1.78052 1 3d2+ 3.10532 1 3d1- -1.33096
1 4f1- 1.79062 1 4f0 0.94562 1 4f3- 2.05049 1 4f2+ 0.69664 2 1s 6.74111
2 1s 1.07330 2 2py 0.35707 2 2pz -6.44242 2 2py -1.28897 2 2pz -2.63554
2 3d0 1.89817 2 3d2+ 0.83588 2 3d1- -2.44925 3 1s 1.84901 3 1s 1.96012
3 2py 0.97500 3 2pz -1.06726 3 2py -0.26466 3 3d2+ 0.44068 3 3d1- -0.39782
4 1s 2.69895 4 1s -0.75391 4 1s 1.06940 4 2py 1.15892 4 2pz -0.93341
4 2py -1.16610 4 2pz -0.85881 4 3d0 -0.77118 4 3d2+ 0.36756 4 3d1- -0.26072
5 1s -0.37843 5 1s 11.66335 5 1s 21.86155 5 2py -1.31763 5 2py -3.93835
5 2pz 0.33010 5 3d0 0.62011 5 3d2+ 0.68021
59.1 0.00000 1.75999 1 1s 0.42102 1 1s -27.45443 1 1s -3.85876 1 2py -0.27378 1 2pz 1.48668
1 2py 4.80114 1 2pz 11.77708 1 2py -0.51680 1 3d0 -3.66238 1 3d2+ 1.20812
1 3d1- -4.11722 1 3d0 -3.08009 1 3d1- -5.17192 1 4f1- 2.33088 1 4f0 -0.64050
1 4f2+ -1.79012 2 1s -0.46045 2 1s -7.89971 2 2py 3.71585 2 2py -0.34087
2 2pz 0.79776 2 3d0 -0.26360 2 3d0 -1.93006 2 3d2+ -1.37557 3 1s -0.27386
3 1s 0.63742 3 1s 4.01848 3 2py -1.88373 3 2pz -1.20311 3 3d0 -0.25836
3 3d1- 0.88435 4 1s -0.71266 4 1s 14.07322 4 1s 24.98779 4 2py 0.94115
4 2pz 2.08843 4 2py 2.39765 4 2pz 3.12523 4 3d0 -0.76595 4 3d1- -0.28041
5 1s 2.68167 5 1s 1.00649 5 1s 0.86640 5 2py -1.12941 5 2pz -0.46745
5 2py -0.45216 5 2pz 2.66812 5 3d1- -0.65720
60.1 0.00000 1.81958 1 1s -0.28085 1 1s -0.44569 1 1s 7.64361 1 1s 2.42115 1 2py -0.25429
1 2py 0.40135 1 2pz -2.45009 1 2py -1.76302 1 2pz 3.83207 1 2py 0.40011
1 2pz 0.73513 1 3d2+ -2.80305 1 3d1- 0.53048 1 3d0 -0.59651 1 3d2+ -1.60969
1 4f1- -0.73042 1 4f3- 0.49441 1 4f2+ -1.13777 2 1s 0.30246 2 1s -5.71488
2 1s -6.64609 2 2pz 0.30569 2 2pz 0.81278 2 2py 1.90477 2 2pz -5.85538
2 2py -0.61589 2 2pz -1.22286 2 3d2+ -0.27539 2 3d0 -2.64929 2 3d1- -3.46056
3 1s 5.83720 3 1s 2.21719 3 2pz -0.50304 3 2py -3.18460 3 2pz -0.45651
3 2py -0.68767 3 3d0 0.29282 3 3d0 -1.35395 3 3d1- 1.14468 4 1s -3.30584
4 1s -0.82529 4 2py -0.52470 4 2pz -1.98506 4 2py 1.00832 4 2pz -1.00099
4 3d0 -0.54527 4 3d1- -0.31013 5 1s -5.00313 5 1s -0.39823 5 1s -0.47635
5 2py 1.41292 5 2pz -1.00218 5 2py -1.11680 5 3d0 0.36670 5 3d2+ -0.51017
1.2 2.00000 -0.66852 1 2px 0.33414 2 2px 0.73146 3 2px 0.35016
2.2 2.00000 -0.38914 1 2px -0.37268 2 2px -0.25712 3 2px 0.83262
3.2 0.00000 0.02377 1 2px 0.44957 1 2px 0.79624 2 2px -0.45303 2 2px -0.45069
4.2 0.00000 0.09663 1 2px -0.48823 1 2px 1.59455 2 2px 0.28868 2 2px -0.58268 4 2px -0.43703
5 2px -0.39932
5.2 0.00000 0.19630 1 2px -0.93611 1 2px -0.75581 1 3d2- 0.98411 2 2px 0.35605 2 2px 2.64213
3 2px -1.52557 4 2px 1.52395 5 2px -1.28012
6.2 0.00000 0.21057 1 2px -0.93027 1 3d1+ -0.83715 2 2px 1.76009 3 2px 0.64603 4 2px -1.09662
7.2 0.00000 0.27322 1 2px -0.51319 1 2px -0.40818 1 3d2- -0.45035 1 3d1+ -0.68917 2 2px 2.18545
3 2px -1.66689 4 2px -1.79108 5 2px 1.77851
8.2 0.00000 0.30757 1 2px -0.35360 1 2px -3.47524 1 2px -1.38792 1 3d2- -0.39194 2 2px 0.48214
2 2px 0.32689 3 2px 0.45255 4 2px 2.22177 5 2px 2.69343 5 3d2- -0.31379
9.2 0.00000 0.38427 1 2px -0.47347 1 2px 0.39024 1 3d1+ 0.33473 1 3d2- -1.85452 1 3d1+ 2.14230
1 4f2- -0.26340 2 2px -1.29671 2 2px -1.98244 2 3d1+ 0.59003 4 2px 1.15792
5 2px 1.92012
10.2 0.00000 0.42218 1 2px -0.29357 1 3d2- 0.25302 1 3d2- 3.70571 1 3d1+ 2.23449 2 2px 1.10557
3 2px -0.72125 4 2px 3.94181 4 3d1+ 0.29579 5 2px -3.81233 5 3d2- 0.33578
11.2 0.00000 0.55184 1 2px -0.70002 1 2px 6.24416 1 2px 0.49665 1 3d2- -0.30676 1 3d1+ 0.32072
1 3d2- -0.66107 1 4f1+ 0.25733 1 4f3+ -0.28405 2 2px -1.60595 2 2px -1.78290
2 3d2- -0.56884 2 3d1+ 0.98456 3 2px 0.56641 4 2px -0.35463 4 2px -2.23344
4 3d1+ -0.32059 5 2px -0.35976 5 2px -1.26519 5 3d2- 0.25785
12.2 0.00000 0.75566 1 2px -0.46951 1 3d2- 0.25743 1 3d2- -0.88078 1 3d1+ -1.83548 2 2px 0.66861
2 2px 1.33221 2 3d2- 1.05520 3 2px -0.40991 3 3d2- 0.90250 4 2px -1.61931
5 2px 0.57796 5 3d1+ 0.40007
13.2 0.00000 0.80143 1 2px 0.33746 1 3d2- 0.99473 1 3d1+ 0.79452 1 3d2- -0.90719 1 4f1+ -0.47288
1 4f3+ -0.37178 1 4f2- -0.35583 2 2px 0.51792 2 2px -0.81264 2 3d2- 0.74435
2 3d1+ 1.28514 3 2px -0.98885 3 3d1+ 0.94688 4 2px 0.37511 4 2px 0.93224
4 3d2- 0.72313 4 3d1+ 0.76359 5 2px -0.36608 5 2px -0.27140 5 3d2- 0.83345
14.2 0.00000 0.85504 1 2px 0.26791 1 3d1+ -0.44497 1 3d2- -1.47094 1 3d1+ -0.87625 2 3d2- 1.28573
3 2px -0.33747 3 2px 0.50328 3 3d2- -0.86013 3 3d1+ -0.34834 4 2px -1.66587
4 3d1+ -0.57821 5 2px 1.23133
15.2 0.00000 0.88011 1 2px 0.40881 1 2px 1.25269 1 2px 0.46726 1 3d2- 0.55768 1 3d2- -0.91543
1 4f3+ -0.26215 2 2px -1.04712 2 2px -1.27169 2 3d2- -0.80647 3 2px 0.35047
3 2px 0.88368 3 3d1+ -1.30928 4 2px -0.74843 4 3d2- 0.40211 5 2px -0.41038
5 3d2- 0.54121
16.2 0.00000 0.90305 1 2px -1.82962 1 3d2- -0.82264 1 3d1+ 0.53203 1 3d2- -2.70333 1 4f2- -0.39188
2 2px -0.33025 2 2px -0.80186 2 3d2- 0.38759 2 3d1+ 1.84375 3 2px -0.92218
3 3d2- 0.47858 3 3d1+ 0.43056 4 3d2- 0.88602 5 2px 0.32959 5 2px 3.71738
5 3d2- -1.11536
17.2 0.00000 0.91958 1 2px 0.63342 1 2px 1.75809 1 2px 0.52898 1 3d1+ -0.71502 1 3d2- -0.79003
1 3d1+ 0.46855 1 4f3+ -0.49828 1 4f2- 0.28210 2 2px 0.77880 2 3d2- 0.86255
2 3d1+ 0.75890 3 2px -0.71027 3 2px -0.73296 3 3d2- 0.51855 3 3d1+ 1.27842
4 2px -1.49931 4 3d1+ -1.11126 5 3d2- 0.47539 5 3d1+ -0.30330
18.2 0.00000 0.98026 1 2px -0.35168 1 2px -1.89226 1 3d2- 0.28178 1 3d2- 0.73494 1 3d1+ 1.65547
1 4f2- 0.36497 2 2px 0.51633 2 3d2- 0.42022 2 3d1+ -1.09361 4 2px 2.26697
4 3d2- 0.43249 5 2px -0.42750 5 3d2- 0.26342 5 3d1+ -1.42445
19.2 0.00000 1.01840 1 2px -1.05844 1 3d2- 0.50062 1 3d1+ -0.68664 1 3d1+ -0.89709 1 4f1+ -0.65340
1 4f3+ -0.25997 1 4f2- 0.96037 2 2px -0.46261 2 2px 3.55527 2 2px 0.27667
2 3d2- 0.85729 2 3d1+ -1.46640 3 2px 0.27645 4 2px -0.39746 4 2px -0.64393
4 3d2- 0.78862 4 3d1+ -0.89208 5 2px -0.66527 5 3d2- 0.64402
20.2 0.00000 1.04160 1 3d1+ 0.30346 1 3d2- 0.45600 1 3d1+ 1.04590 1 4f1+ -0.48180 1 4f3+ -0.31060
1 4f2- -0.61271 2 2px -1.46456 3 2px 0.28729 3 2px -0.36898 3 3d2- -0.31277
4 2px 0.84249 4 2px 1.57120 4 3d2- 1.09451 4 3d1+ 0.37093 5 2px -0.58852
5 2px -0.75189 5 3d2- 0.68601 5 3d1+ 0.77454
21.2 0.00000 1.09779 1 3d2- 0.26658 1 3d1+ 0.25932 1 3d2- 0.75720 2 2px -0.63068 2 2px 0.26244
3 2px -0.41975 3 2px -0.29711 3 2px 1.28412 3 2px -0.29964 3 3d1+ -0.58589
4 2px 0.58218 4 2px 0.89847 4 3d2- 0.26926 4 3d1+ 1.08374 5 2px -0.53814
5 2px -1.21787 5 3d2- 0.84625
22.2 0.00000 1.19507 1 2px 0.66808 1 2px 0.83896 1 3d2- 0.54191 1 3d1+ -0.27667 1 4f1+ -0.56096
1 4f3+ 0.34690 2 2px 2.61495 2 3d2- 0.64189 2 3d1+ 2.53132 3 2px -3.03427
3 3d2- 1.33711 3 3d1+ 1.18594 4 2px 0.27597 4 3d2- -0.38421 5 2px -1.06906
5 3d2- 0.81919
23.2 0.00000 1.35115 1 2px -0.62418 1 2px -1.35547 1 2px -5.17865 1 2px -0.40878 1 3d2- 0.94386
1 3d1+ -1.61337 1 3d2- 0.83085 1 3d1+ -0.46823 1 4f1+ -0.67684 1 4f3+ 0.54700
2 2px 4.94727 2 2px 1.46780 2 3d2- 1.75483 2 3d1+ -0.91082 2 4f1+ 0.27912
3 2px -1.34259 3 2px -0.38983 3 3d2- 0.31022 3 3d1+ 0.90531 4 2px 0.93942
4 2px 1.47697 4 3d1+ 0.79438 5 2px 0.64073 5 2px 0.83071 5 3d2- -0.58180
5 3d1+ 0.38017
24.2 0.00000 1.47677 1 2px 1.18527 1 3d1+ 0.70680 1 3d2- 0.40814 1 3d1+ 0.97674 1 4f1+ 1.16550
1 4f3+ -0.75508 2 2px -0.25165 2 2px -0.29336 2 2px 1.12048 2 2px -0.29180
2 3d2- 0.45523 2 3d1+ 2.09576 3 2px 0.30063 3 2px -3.15122 3 3d2- 0.61638
3 3d1+ 1.81439 4 2px 1.14274 4 3d1+ 0.91189 5 2px -0.48007 5 2px -0.55915
25.2 0.00000 1.53255 1 2px -0.32748 1 2px -1.45737 1 3d2- 0.29347 1 3d1+ 0.78034 1 3d2- 0.96123
1 3d1+ 1.28099 1 4f1+ 0.58155 1 4f3+ 1.14666 1 4f2- 1.87148 2 2px 0.31414
2 2px -0.68031 2 2px -0.25462 2 3d2- -1.44506 2 3d1+ -1.44213 3 2px 1.15501
3 3d2- -0.36682 3 3d1+ -0.47024 4 2px 1.92895 4 3d2- 0.55090 4 3d1+ 0.65246
5 2px 0.68060 5 2px -0.62934 5 3d2- 0.28537 5 3d1+ -1.49937
26.2 0.00000 1.58108 1 2px 0.28597 1 2px 0.95295 1 3d2- 1.17250 1 3d1+ -0.78176 1 3d2- 1.57817
1 4f1+ 1.46564 1 4f3+ 1.51082 1 4f2- -0.70577 2 2px -0.29818 2 2px 0.27514
2 3d2- -1.00105 2 3d1+ -1.99898 3 2px 1.34673 3 3d2- -0.49142 3 3d1+ -0.42807
4 2px -0.34427 4 3d2- -1.47288 4 3d1+ 0.42269 5 2px -2.00709 5 3d2- 1.12381
5 3d1+ 0.55567
27.2 0.00000 1.78364 1 2px -0.83834 1 2px -0.93515 1 3d2- -1.55088 1 3d1+ 1.98712 1 3d2- -0.59082
1 3d1+ 0.38241 1 4f1+ 0.50232 1 4f3+ 1.31165 1 4f2- -1.88562 2 2px -3.04563
2 2px -0.39511 2 3d2- -1.22603 2 3d1+ 1.09316 3 2px 0.56194 3 3d1+ -0.61832
4 2px 2.04180 4 2px 0.63244 4 3d1+ 0.86126 5 2px 2.67673 5 2px 1.16768
5 3d2- -0.95371 5 3d1+ 0.44404
28.2 0.00000 2.00421 1 3d2- -3.10851 1 3d1+ -2.29645 1 3d2- -0.41729 1 4f1+ 1.39839 1 4f3+ 1.02527
1 4f2- 1.13108 2 2px 0.67194 2 3d1+ -0.28415 3 2px -0.28126 3 3d1+ 0.38733
4 2px -3.61458 4 2px -1.23505 4 3d2- -1.07450 4 3d1+ -1.18358 5 2px 3.13406
5 2px 1.17481 5 3d2- -1.35186 5 3d1+ -0.47949
29.2 0.00000 2.08914 1 3d2- 0.26715 1 3d1+ -0.63338 1 3d2- -0.64519 1 3d1+ -0.47678 1 4f2- 0.79389
2 2px 0.79994 2 2px -0.25602 2 3d2- -0.56734 2 3d1+ -0.59809 2 3d2- 0.82365
2 3d1+ 0.56120 3 2px -0.73301 3 2px 0.26431 3 3d2- 0.49033 3 3d1+ 0.51174
3 3d2- -0.25333 4 2px -0.79343 4 2px -0.60876 5 2px -0.46445 5 2px 0.50778
30.2 0.00000 2.14649 1 2px 0.49071 1 2px 0.55336 1 3d1+ 0.30933 1 3d1+ 0.35218 1 4f1+ -0.66525
1 4f3+ -0.36738 2 2px -0.54917 2 3d2- 0.47543 2 3d2- -0.26838 2 3d1+ 1.35860
2 4f1+ -0.32026 2 4f2- 0.48202 3 2px -0.63398 3 3d2- 0.49871 3 3d1+ -0.35048
3 3d1+ 0.51452 3 4f3+ 0.54206 4 2px 0.41395 4 3d2- 0.30998 5 2px -0.37008
5 3d1+ 0.27135
31.2 0.00000 2.19418 1 2px -0.34926 1 2px 0.34771 1 3d2- 0.67627 1 4f1+ -0.85842 1 4f3+ -0.45716
1 4f2- -0.45339 2 2px 0.97615 2 3d2- 0.96852 2 3d1+ 0.60370 2 4f3+ -0.41237
3 2px -0.74132 3 3d2- 0.52401 3 3d1+ -0.26472 3 3d1+ 0.54891 3 4f3+ -0.68471
3 4f2- -0.49300 4 2px 0.80773 4 3d2- 0.30620 5 2px -0.92934 5 3d2- 0.38784
32.2 0.00000 2.35520 1 2px 0.27934 1 3d1+ -0.34018 1 3d2- 0.51183 1 4f1+ -0.29349 1 4f3+ -0.45840
1 4f2- 0.39579 2 2px -1.87661 2 2px -0.27795 2 3d2- 0.52592 2 3d2- -1.03346
2 3d1+ -1.63190 2 4f1+ -0.65377 2 4f3+ 0.56688 2 4f2- -0.57833 3 2px 2.25002
3 3d2- 0.28061 3 3d2- -0.93221 3 3d1+ -1.47101 3 4f1+ 0.58348 3 4f3+ -0.42992
3 4f2- 0.50088 4 2px -0.47204 4 3d1+ -0.30091 5 2px -0.33223 5 2px -0.55206
33.2 0.00000 2.45199 1 2px 0.34427 1 2px -0.74004 1 2px -0.40735 1 3d2- -1.06161 1 3d1+ 0.59862
1 3d1+ 0.44217 1 4f1+ 0.78409 1 4f3+ 0.35632 1 4f2- -0.71801 2 2px -2.07418
2 3d2- -0.58312 2 3d1+ 0.50174 2 3d1+ -1.02248 2 4f3+ -0.33036 2 4f2- -0.26702
3 2px 1.06039 3 3d2- 0.49999 3 3d1+ -0.48036 3 3d2- -0.97095 3 4f2- 0.74735
4 2px 0.37382 5 2px 1.08752 5 2px 0.40291 5 3d2- -0.46803
34.2 0.00000 2.55310 1 2px 0.28780 1 2px 0.38906 1 3d2- 0.71937 1 3d1+ 0.50208 1 4f1+ 1.01792
1 4f3+ 0.47123 1 4f2- 1.09344 2 2px 0.50027 2 3d2- -0.62035 2 4f3+ 0.76168
2 4f2- 0.72144 3 2px -0.62575 3 3d1+ -0.32356 3 3d1+ 0.90329 3 4f1+ -0.85395
3 4f3+ -0.30481 4 2px -0.77833 4 2px 0.48001 5 2px -0.61826 5 3d1+ -0.55255
35.2 0.00000 2.62301 1 2px -1.79925 1 2px 1.51323 1 2px 0.71848 1 3d2- 1.09788 1 3d1+ -2.14075
1 3d1+ -0.31473 1 4f3+ -0.38273 1 4f2- 0.90498 2 2px 2.78240 2 3d2- 0.55086
2 3d1+ -0.68018 2 3d2- 0.93398 2 3d1+ -0.48970 2 4f1+ 0.71060 2 4f3+ -0.51824
3 2px -0.64944 3 3d1+ 0.27976 3 3d1+ 0.29801 3 4f2- 0.53415 4 2px -1.40609
4 2px -0.61808 4 3d2- -0.31521 4 3d1+ -0.60716 5 2px -1.03393 5 2px -0.44598
5 3d2- 0.53608
36.2 0.00000 2.78489 1 2px 0.60049 1 3d2- -0.78746 1 3d1+ 1.53197 1 3d2- -0.50743 1 4f3+ 0.69328
1 4f2- -0.59739 2 2px -0.26836 2 2px -2.50526 2 2px -0.35587 2 3d2- -0.38698
2 3d2- -0.67118 2 3d1+ 0.81282 2 4f2- 1.26022 3 2px -0.27969 3 2px 0.69745
3 2px 0.26928 3 3d1+ 0.50044 3 3d2- -0.28812 3 3d1+ -0.83674 3 4f1+ 0.41782
3 4f3+ -0.50109 3 4f2- 0.63078 4 2px 0.72437 4 3d1+ 0.25962 5 2px 0.77299
5 2px 0.52782
37.2 0.00000 2.97769 1 2px -0.93414 1 2px 1.19381 1 2px 1.08957 1 3d2- 0.95323 1 3d1+ 1.11509
1 3d2- 0.28233 1 3d1+ 0.48190 1 4f1+ -0.32764 1 4f1+ 0.87388 1 4f3+ 0.47411
2 2px -1.86563 2 2px -0.43546 2 3d2- -0.51775 2 3d2- -1.45641 2 3d1+ -0.33627
2 4f1+ 0.85747 2 4f3+ 0.96372 3 2px 1.06280 3 3d2- 0.37712 3 3d1+ -0.70274
3 4f1+ 0.88000 3 4f3+ 0.29981 4 2px 0.42139 4 2px 0.36841 4 3d1+ 0.44446
5 2px -0.27064 5 2px -0.66598 5 3d2- 0.45522 5 3d1+ -0.29656
38.2 0.00000 3.05638 1 2px -2.70243 1 2px 4.87336 1 2px 4.06990 1 3d2- -1.76282 1 3d1+ 1.35106
1 3d2- -0.57484 1 3d1+ 0.42348 1 4f1+ 0.31320 1 4f3+ -0.95495 1 4f2- -0.30604
2 2px -0.32957 2 2px -4.17616 2 2px -0.48827 2 3d2- -0.46119 2 3d1+ 0.29858
2 3d2- -0.86701 2 3d1+ 1.69641 2 4f1+ -1.39276 2 4f2- 0.41983 3 2px 0.25397
3 2px 0.38029 3 3d2- -0.47252 3 3d1+ -0.31274 4 2px -0.72861 4 2px -0.82065
4 3d1+ -0.52933 5 2px -0.48592 5 2px -0.32653
39.2 0.00000 3.16597 1 2px 0.64764 1 2px -1.24814 1 2px -1.34354 1 3d2- 0.65110 1 3d1+ 0.48669
1 3d2- -0.56025 1 3d1+ -1.49268 1 3d2- 0.69355 1 4f2- 0.57271 2 2px 1.08424
2 2px 0.60434 2 3d1+ -0.55795 2 3d2- 0.44167 2 3d1+ -0.79762 2 4f2- -0.53244
3 2px 0.44819 3 2px -0.31086 3 3d1+ -0.39003 3 4f1+ 0.28609 4 2px -0.31974
4 2px 0.44047 5 2px 0.25119
40.2 0.00000 3.25858 1 2px -0.84942 1 2px 1.22813 1 2px 0.99553 1 3d2- 0.40505 1 3d2- -0.51963
1 3d1+ 0.28813 1 4f3+ -0.30477 1 4f2- 0.29167 1 4f1+ 0.57186 1 4f3+ 0.31779
1 4f2- -0.65088 2 2px 0.56231 2 2px -0.42496 2 2px 1.30164 2 3d2- 0.45568
2 3d1+ 1.08632 2 3d2- 0.26004 2 3d1+ 1.34015 2 4f1+ 0.84339 2 4f2- 0.64803
3 2px -0.50749 3 2px 0.28752 3 2px -2.28332 3 3d2- 0.58739 3 3d1+ 0.95358
3 3d2- 0.64046 3 3d1+ 1.11468 3 4f1+ -0.73565 3 4f3+ 0.31672 3 4f2- -0.77381
4 3d2- -0.30364 5 2px -0.31863 5 3d2- 0.28599
41.2 0.00000 3.48007 1 2px 1.02593 1 2px -1.27838 1 2px -1.55771 1 3d1+ 0.65124 1 3d1+ -1.01807
1 3d1+ 0.27891 1 4f1+ -0.41075 1 4f3+ 0.53615 1 4f2- 0.28816 2 2px 0.30087
2 2px 1.72152 2 3d2- 0.31386 2 3d2- 0.91259 2 3d1+ 0.71573 2 4f3+ -0.27684
2 4f2- 0.53746 3 2px -1.48232 3 3d1+ 0.38845 3 3d2- 0.25916 3 3d1+ 0.80972
3 4f1+ -0.42446 4 2px -0.27242 4 2px 0.42265 5 2px 0.58227 5 2px 0.53157
5 3d2- -0.44697
42.2 0.00000 3.54265 1 2px -0.52082 1 2px 0.88679 1 2px 0.45337 1 3d1+ 0.40960 1 3d2- 0.72086
1 3d1+ -1.61824 1 4f3+ -0.40269 1 4f2- 0.83712 1 4f1+ -0.25895 2 2px -0.30369
2 3d1+ -0.71554 2 3d1+ -1.23393 2 4f2- -0.48466 3 2px 0.29080 3 2px 1.48461
3 3d1+ -0.48497 3 3d2- -0.35903 3 3d1+ -0.78022 3 4f1+ 0.51987 3 4f2- 0.26263
4 2px -1.03059 4 2px -0.40280 4 3d2- -0.40115 4 3d1+ -0.57903 5 2px -0.63282
5 2px -0.33542 5 3d1+ 0.40717 5 3d2- 0.42224
43.2 0.00000 3.63794 1 3d2- 0.45980 1 3d2- -1.29645 1 4f1+ 0.70946 1 4f3+ 0.57536 1 4f1+ -0.43110
1 4f3+ -0.29342 2 2px 0.46912 2 3d2- 0.32673 2 3d1+ 1.23186 2 4f1+ 0.48494
3 2px -0.26770 3 2px -1.01178 3 3d2- 0.46759 3 3d1+ 0.32259 3 4f2- -0.35768
4 2px -0.30346 4 3d2- 0.41354 4 3d1+ -0.40907 5 2px 0.79745 5 3d1+ 0.27320
5 3d2- -0.49959
44.2 0.00000 3.99722 1 2px -0.59956 1 2px 1.84553 1 2px 0.58126 1 3d2- -0.43912 1 3d1+ 0.72655
1 4f1+ 0.52878 1 4f3+ -0.37841 1 4f2- -0.38725 1 4f2- 0.60783 2 2px -1.46026
2 2px 1.46612 2 2px 0.27600 2 3d1+ 0.91790 2 3d1+ 0.53269 2 4f1+ -0.35980
2 4f3+ 0.29998 2 4f2- 0.73539 3 2px -0.92171 3 2px 0.86372 3 2px -0.56092
3 3d1+ 0.31155 3 3d1+ 0.37755 3 4f1+ -0.35977 3 4f2- -0.34949 4 2px -0.42984
5 2px -0.32895 5 3d1+ -0.27927
45.2 0.00000 4.23556 1 2px -0.36279 1 3d2- -0.32067 1 3d1+ -0.25428 1 3d2- 0.54884 1 3d1+ 0.67974
1 3d2- 0.33237 1 3d1+ 0.52521 1 4f1+ -0.33020 1 4f3+ -0.37326 1 4f2- -0.56269
1 4f1+ -0.34201 2 2px -0.68002 2 2px 0.66168 2 3d1+ 0.27693 2 4f1+ -0.48186
2 4f3+ -0.27381 4 2px -0.34255 4 2px 1.12424 4 2px 0.84090 4 3d2- 0.27567
4 3d2- 0.27171 4 3d1+ 0.46981 5 2px -0.70215 5 2px -0.42528 5 3d1+ 0.87541
5 3d2- 0.35974 5 3d1+ -0.41716
46.2 0.00000 4.26815 1 2px 0.36226 1 2px 0.73109 1 3d2- -0.35848 1 3d2- 0.65288 1 3d1+ -0.43197
1 3d2- 0.46857 1 3d1+ -0.41282 1 4f1+ -0.53255 1 4f2- 0.34909 1 4f3+ -0.27201
2 2px 0.67114 2 2px -0.57584 2 2px 0.35925 2 2px 0.26239 2 3d2- 0.30349
2 4f1+ -0.25101 3 2px 0.81647 3 2px -0.75155 4 2px -0.26558 4 3d2- 0.77476
4 3d1+ -0.41232 4 3d2- -0.43414 5 2px 0.31671 5 2px -0.96224 5 2px -0.69892
5 3d1+ -0.36829 5 3d2- 0.41788 5 3d1+ 0.38404
47.2 0.00000 4.58815 1 2px -0.70975 1 2px 2.28179 1 2px 0.77655 1 3d1+ 0.34401 1 3d2- -0.27262
1 4f1+ 0.57641 1 4f3+ -0.28356 1 4f2- -0.37104 1 4f2- 0.30619 2 2px 0.26288
2 2px -0.34746 2 2px -0.25358 2 3d1+ 0.84957 2 3d1+ 0.58884 2 4f2- 0.74594
3 2px 2.30177 3 2px -2.41934 3 2px -0.68299 3 3d1+ 0.39534 4 2px -0.68837
4 2px -0.30209 4 3d2- -0.38980 4 3d1+ -0.29041 5 2px -0.85732 5 3d2- 0.48590
48.2 0.00000 4.67858 1 2px 0.43561 1 2px -1.11949 1 2px -1.43908 1 3d2- -1.78476 1 3d1+ 0.25167
1 3d2- -0.25082 1 4f1+ 0.47015 1 4f3+ 1.20017 1 4f2- -0.43213 2 2px 0.27592
2 2px -0.37760 2 2px -0.75221 2 3d1+ 0.33216 2 3d2- -0.45727 2 4f2- 0.28358
3 2px 1.04143 3 2px -1.13264 4 3d2- -0.31453 5 2px -1.25624 5 2px 3.27163
5 2px 0.74388 5 3d2- -0.62601 5 3d2- -0.81281
49.2 0.00000 4.72228 1 2px -0.34818 1 2px 1.07379 1 2px 1.12902 1 3d2- -1.32194 1 3d1+ -1.84023
1 4f1+ 0.78794 1 4f2- 1.09659 2 2px 0.53517 2 3d1+ -0.32687 2 4f1+ -0.27356
3 2px -0.69534 3 2px 0.79677 3 3d1+ 0.26898 4 2px 1.22640 4 2px -3.51330
4 2px -0.56169 4 3d2- -0.36768 4 3d1+ -0.67443 4 3d2- -0.47239 4 3d1+ -0.71760
5 2px 0.71670 5 3d2- -0.30925 5 3d1+ -0.33552
50.2 0.00000 4.97535 1 2px 0.60818 1 2px -1.74279 1 2px -0.53785 1 3d2- 0.29470 1 3d2- 0.70313
1 3d1+ -1.31294 1 4f1+ -0.56754 1 4f2- 0.56509 1 4f2- 0.35705 2 2px -2.63949
2 2px 3.07193 2 2px 2.56286 2 3d2- 0.66734 2 3d1+ -0.42886 2 3d2- 0.48871
2 3d1+ -0.53860 2 4f1+ 0.92955 2 4f2- -0.30165 3 2px 1.03730 3 2px -1.12096
3 2px -0.72088 3 3d2- 0.26533 3 3d1+ 0.31838 3 3d1+ 0.36847 3 4f1+ -0.30355
3 4f2- -0.32332 4 2px -0.54305
51.2 0.00000 5.21480 1 2px 0.25213 1 2px -0.76368 1 3d2- 0.34666 1 3d1+ 0.59656 1 3d2- -0.29471
1 3d1+ 0.63197 1 3d2- -0.33204 1 4f1+ -0.57935 1 4f2- -0.96267 2 2px 0.29810
2 2px -0.40294 2 2px -0.29759 2 3d1+ 0.32611 2 3d1+ 0.27095 2 4f2- 0.26289
3 2px 0.35669 3 2px -0.40684 4 2px 0.66375 4 2px 0.62056 4 2px -0.47438
4 3d2- 0.66093 4 3d1+ 1.10253 5 2px 0.45197 5 2px 0.31230 5 3d1+ 0.31681
52.2 0.00000 5.26154 1 2px -0.43176 1 2px 1.35896 1 3d2- 0.55979 1 3d2- 0.37845 1 3d1+ -0.47309
1 4f1+ -0.38659 1 4f3+ -1.14563 2 2px -0.35997 2 3d1+ -0.44247 2 4f1+ -0.48958
2 4f2- -0.40689 3 2px -0.56144 3 2px 0.70835 3 2px 0.61845 3 3d1+ -0.25943
4 2px -0.60808 4 3d1+ -0.31080 5 2px -0.61812 5 2px -0.89892 5 3d2- 1.32542
HOMO 2.2 -0.389138 = -10.5890eV
LUMO 11.1 0.016662 = 0.4534eV
LUMO-HOMO 0.405800 = 11.0424eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.71 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 3.20 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 5.00 1.71 3.17
REAL TIME * 7.93 SEC
DISK USED * 36.34 MB (local), 1.37 GB (total)
SF USED * 0.08 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
Number of frozen core orbitals: 3 ( 3 0 )
Number of active orbitals: 11 ( 8 3 )
Number of external orbitals: 170 ( 111 59 )
State symmetry 1
Number of electrons: 18 Spin symmetry=Singlet Space symmetry=1
Number of states: 4
Number of CSFs: 642 (1537 determinants, 3025 intermediate states)
State symmetry 2
Number of electrons: 18 Spin symmetry=Singlet Space symmetry=2
Number of states: 3
Number of CSFs: 568 (1488 determinants, 3025 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: 0.14286 0.14286 0.14286 0.14286
Weight factors for state symmetry 2: 0.14286 0.14286 0.14286
Number of orbital rotations: 1065 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 1065 Active/Virtual)
Total number of variables: 11677
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
1 25 90 0 -188.38461301 -188.59748838 -0.21287537 0.35844211 0.00345666 0.00513895 0.11D+01 2.16
2 12 68 0 -188.39259484 -188.50128819 -0.10869335 0.58428842 0.00366066 0.00776495 0.38D+00 3.35
3 8 51 0 -188.50696152 -188.50786881 -0.00090729 0.05598455 0.00060052 0.00119781 0.26D-01 4.31
4 6 42 0 -188.50787455 -188.50787471 -0.00000015 0.00067301 0.00004349 0.00008338 0.38D-03 5.17
5 6 34 0 -188.50787471 -188.50787471 -0.00000000 0.00001185 0.00000106 0.00000195 0.98D-05 5.98
6 6 27 0 -188.50787471 -188.50787471 -0.00000000 0.00000028 0.00000002 0.00000004 0.25D-06 6.77
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.23D-08
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -188.719034658390
Nuclear energy 70.02306351
Kinetic energy 188.56590643
One electron energy -397.27381169
Two electron energy 138.53171352
Virial ratio 2.00081207
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.17549361 -1.30322527
Dipole moment /Debye 0.00000000 0.44603105 -3.31225128
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -188.558070622293
Nuclear energy 70.02306351
Kinetic energy 189.21726420
One electron energy -397.60044154
Two electron energy 139.01930741
Virial ratio 1.99651621
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.22692831 -1.48449757
Dipole moment /Debye 0.00000000 0.57675646 -3.77296933
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -188.424819494442
Nuclear energy 70.02306351
Kinetic energy 189.85248380
One electron energy -397.89065424
Two electron energy 139.44277123
Virial ratio 1.99248014
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.19796755 -1.19157391
Dipole moment /Debye 0.00000000 0.50315036 -3.02848043
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -188.337911405914
Nuclear energy 70.02306351
Kinetic energy 187.97990758
One electron energy -394.97672104
Two electron energy 136.61574612
Virial ratio 2.00190448
!MCSCF STATE 4.1 Dipole moment 0.00000000 -0.46522757 1.16113806
Dipole moment /Debye 0.00000000 -1.18241310 2.95112527
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -188.638672715033
Nuclear energy 70.02306351
Kinetic energy 188.62574450
One electron energy -396.93516260
Two electron energy 138.27342637
Virial ratio 2.00006854
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.17643595 -0.52127092
Dipole moment /Debye 0.00000000 0.44842608 -1.32485174
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -188.453190226433
Nuclear energy 70.02306351
Kinetic energy 188.95911579
One electron energy -397.07755166
Two electron energy 138.60129792
Virial ratio 1.99732257
!MCSCF STATE 2.2 Dipole moment 0.00000000 -0.04012124 -1.29218430
Dipole moment /Debye 0.00000000 -0.10197135 -3.28418977
Results for state 3.2
=====================
!MCSCF STATE 3.2 Energy -188.423423826236
Nuclear energy 70.02306351
Kinetic energy 189.95260041
One electron energy -397.94865424
Two electron energy 139.50216690
Virial ratio 1.99194969
!MCSCF STATE 3.2 Dipole moment 0.00000000 0.19007777 -1.36571933
Dipole moment /Debye 0.00000000 0.48309786 -3.47108493
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF trans <1.2|DMX|1.1> -0.023479987479 au = -0.059676266576 Debye
!MCSCF trans <1.2|DMX|2.1> -0.016640270739 au = -0.042292579305 Debye
!MCSCF trans <1.2|DMX|3.1> -0.083224664239 au = -0.211522142137 Debye
!MCSCF trans <1.2|DMX|4.1> 0.016998049397 au = 0.043201902385 Debye
!MCSCF trans <2.2|DMX|1.1> 0.050860140432 au = 0.129265115720 Debye
!MCSCF trans <2.2|DMX|2.1> -0.120323474441 au = -0.305811736169 Debye
!MCSCF trans <2.2|DMX|3.1> 0.005180853220 au = 0.013167552926 Debye
!MCSCF trans <2.2|DMX|4.1> 0.026433727914 au = 0.067183434192 Debye
!MCSCF trans <3.2|DMX|1.1> 0.014533932071 au = 0.036939151074 Debye
!MCSCF trans <3.2|DMX|2.1> 0.036501382390 au = 0.092771183456 Debye
!MCSCF trans <3.2|DMX|3.1> -0.005055611904 au = -0.012849242103 Debye
!MCSCF trans <3.2|DMX|4.1> 0.021905857917 au = 0.055675490365 Debye
!MCSCF expec <1.1|DMY|1.1> 0.175493611145 au = 0.446031052214 Debye
!MCSCF trans <2.1|DMY|1.1> -0.000751506440 au = -0.001910013738 Debye
!MCSCF expec <2.1|DMY|2.1> 0.226928312646 au = 0.576756460854 Debye
!MCSCF trans <3.1|DMY|1.1> 0.060686213018 au = 0.154238865281 Debye
!MCSCF trans <3.1|DMY|2.1> 0.001879399778 au = 0.004776644887 Debye
!MCSCF expec <3.1|DMY|3.1> 0.197967546729 au = 0.503150357417 Debye
!MCSCF trans <4.1|DMY|1.1> 0.237382809663 au = 0.603327401383 Debye
!MCSCF trans <4.1|DMY|2.1> -0.192197267848 au = -0.488484732016 Debye
!MCSCF trans <4.1|DMY|3.1> -0.005784869882 au = -0.014702709595 Debye
!MCSCF expec <4.1|DMY|4.1> -0.465227574014 au = -1.182413097562 Debye
!MCSCF expec <1.2|DMY|1.2> 0.176435950404 au = 0.448426082829 Debye
!MCSCF trans <2.2|DMY|1.2> 0.014506477849 au = 0.036869373971 Debye
!MCSCF expec <2.2|DMY|2.2> -0.040121241723 au = -0.101971345539 Debye
!MCSCF trans <3.2|DMY|1.2> -0.028803855564 au = -0.073207303223 Debye
!MCSCF trans <3.2|DMY|2.2> -0.025571049237 au = -0.064990867320 Debye
!MCSCF expec <3.2|DMY|3.2> 0.190077769178 au = 0.483097856587 Debye
!MCSCF expec <1.1|DMZ|1.1> -1.303225268263 au = -3.312251277313 Debye
!MCSCF trans <2.1|DMZ|1.1> -1.002787225374 au = -2.548663956266 Debye
!MCSCF expec <2.1|DMZ|2.1> -1.484497567359 au = -3.772969327248 Debye
!MCSCF trans <3.1|DMZ|1.1> -0.098728725167 au = -0.250926953309 Debye
!MCSCF trans <3.1|DMZ|2.1> -0.008699527437 au = -0.022110544942 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.191573913967 au = -3.028480428260 Debye
!MCSCF trans <4.1|DMZ|1.1> -0.623752857184 au = -1.585317786762 Debye
!MCSCF trans <4.1|DMZ|2.1> 0.511486748330 au = 1.299984489820 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.028973091924 au = 0.073637430972 Debye
!MCSCF expec <4.1|DMZ|4.1> 1.161138059972 au = 2.951125270463 Debye
!MCSCF expec <1.2|DMZ|1.2> -0.521270918760 au = -1.324851741702 Debye
!MCSCF trans <2.2|DMZ|1.2> -0.257236839556 au = -0.653788006678 Debye
!MCSCF expec <2.2|DMZ|2.2> -1.292184297925 au = -3.284189767919 Debye
!MCSCF trans <3.2|DMZ|1.2> -0.018763197486 au = -0.047688167467 Debye
!MCSCF trans <3.2|DMZ|2.2> -0.016957523423 au = -0.043098902381 Debye
!MCSCF expec <3.2|DMZ|3.2> -1.365719327996 au = -3.471084929649 Debye
!MCSCF expec <1.1|XX|1.1> -13.145587180574
!MCSCF trans <2.1|XX|1.1> 0.320398109513
!MCSCF expec <2.1|XX|2.1> -13.062384874600
!MCSCF trans <3.1|XX|1.1> 0.020660767469
!MCSCF trans <3.1|XX|2.1> -0.000239461816
!MCSCF expec <3.1|XX|3.1> -13.091619596580
!MCSCF trans <4.1|XX|1.1> 0.352718175619
!MCSCF trans <4.1|XX|2.1> -0.332742369468
!MCSCF trans <4.1|XX|3.1> -0.028473811113
!MCSCF expec <4.1|XX|4.1> -14.719682644639
!MCSCF expec <1.2|XX|1.2> -14.216373704005
!MCSCF trans <2.2|XX|1.2> 0.043536947365
!MCSCF expec <2.2|XX|2.2> -14.257845515922
!MCSCF trans <3.2|XX|1.2> 0.010279952776
!MCSCF trans <3.2|XX|2.2> -0.090427147718
!MCSCF expec <3.2|XX|3.2> -12.285851446658
!MCSCF expec <1.1|YY|1.1> -12.338605364071
!MCSCF trans <2.1|YY|1.1> 0.241315334970
!MCSCF expec <2.1|YY|2.1> -12.544929015970
!MCSCF trans <3.1|YY|1.1> -0.057438171354
!MCSCF trans <3.1|YY|2.1> -0.155574886935
!MCSCF expec <3.1|YY|3.1> -11.809215220016
!MCSCF trans <4.1|YY|1.1> -0.117060895603
!MCSCF trans <4.1|YY|2.1> 0.042285738209
!MCSCF trans <4.1|YY|3.1> 0.009806313699
!MCSCF expec <4.1|YY|4.1> -12.739493481682
!MCSCF expec <1.2|YY|1.2> -11.953590085243
!MCSCF trans <2.2|YY|1.2> 0.538888373414
!MCSCF expec <2.2|YY|2.2> -11.579276799676
!MCSCF trans <3.2|YY|1.2> 0.003659037503
!MCSCF trans <3.2|YY|2.2> 0.106573581830
!MCSCF expec <3.2|YY|3.2> -12.497001060973
!MCSCF expec <1.1|ZZ|1.1> -12.113100712066
!MCSCF trans <2.1|ZZ|1.1> 0.313331720417
!MCSCF expec <2.1|ZZ|2.1> -11.696748188640
!MCSCF trans <3.1|ZZ|1.1> -0.070365042093
!MCSCF trans <3.1|ZZ|2.1> 0.181979493557
!MCSCF expec <3.1|ZZ|3.1> -12.304542545129
!MCSCF trans <4.1|ZZ|1.1> 0.722781582563
!MCSCF trans <4.1|ZZ|2.1> -0.567322957919
!MCSCF trans <4.1|ZZ|3.1> -0.088655134557
!MCSCF expec <4.1|ZZ|4.1> -14.618346208052
!MCSCF expec <1.2|ZZ|1.2> -12.097811905215
!MCSCF trans <2.2|ZZ|1.2> -0.760529053870
!MCSCF expec <2.2|ZZ|2.2> -11.625345135644
!MCSCF trans <3.2|ZZ|1.2> 0.016477564753
!MCSCF trans <3.2|ZZ|2.2> -0.054049005477
!MCSCF expec <3.2|ZZ|3.2> -12.574475982979
!MCSCF trans <1.2|XY|1.1> 0.380492271593
!MCSCF trans <1.2|XY|2.1> -0.156446978528
!MCSCF trans <1.2|XY|3.1> 0.023516837150
!MCSCF trans <1.2|XY|4.1> 0.164330992177
!MCSCF trans <2.2|XY|1.1> 0.561678168472
!MCSCF trans <2.2|XY|2.1> 0.205236035260
!MCSCF trans <2.2|XY|3.1> -0.011218729079
!MCSCF trans <2.2|XY|4.1> -0.000561738563
!MCSCF trans <3.2|XY|1.1> -0.037353777424
!MCSCF trans <3.2|XY|2.1> -0.028127735034
!MCSCF trans <3.2|XY|3.1> 0.298830482532
!MCSCF trans <3.2|XY|4.1> 0.091194746625
!MCSCF trans <1.2|XZ|1.1> -0.084209834260
!MCSCF trans <1.2|XZ|2.1> 0.120762333800
!MCSCF trans <1.2|XZ|3.1> -0.080613848426
!MCSCF trans <1.2|XZ|4.1> -0.042784782889
!MCSCF trans <2.2|XZ|1.1> 0.551519024766
!MCSCF trans <2.2|XZ|2.1> -0.266460605052
!MCSCF trans <2.2|XZ|3.1> 0.024133446994
!MCSCF trans <2.2|XZ|4.1> 0.019036781181
!MCSCF trans <3.2|XZ|1.1> -0.147609238805
!MCSCF trans <3.2|XZ|2.1> -0.034380206480
!MCSCF trans <3.2|XZ|3.1> -0.150663318264
!MCSCF trans <3.2|XZ|4.1> 0.185713603293
!MCSCF expec <1.1|YZ|1.1> -0.281437901270
!MCSCF trans <2.1|YZ|1.1> -0.567057705288
!MCSCF expec <2.1|YZ|2.1> -0.523317625715
!MCSCF trans <3.1|YZ|1.1> 0.008191159383
!MCSCF trans <3.1|YZ|2.1> -0.081482952344
!MCSCF expec <3.1|YZ|3.1> -0.962048936642
!MCSCF trans <4.1|YZ|1.1> -0.289803463996
!MCSCF trans <4.1|YZ|2.1> 0.309658409420
!MCSCF trans <4.1|YZ|3.1> 0.117238379529
!MCSCF expec <4.1|YZ|4.1> 1.395866158145
!MCSCF expec <1.2|YZ|1.2> -0.135070975486
!MCSCF trans <2.2|YZ|1.2> 0.401176554219
!MCSCF expec <2.2|YZ|2.2> -0.053695610349
!MCSCF trans <3.2|YZ|1.2> -0.038189083061
!MCSCF trans <3.2|YZ|2.2> 0.003800173484
!MCSCF expec <3.2|YZ|3.2> -0.660509894824
!MCSCF expec <1.1|QMXX|1.1> -0.919734142506
!MCSCF trans <2.1|QMXX|1.1> 0.043074581820
!MCSCF expec <2.1|QMXX|2.1> -0.941546272295
!MCSCF trans <3.1|QMXX|1.1> 0.084562374192
!MCSCF trans <3.1|QMXX|2.1> -0.013441765126
!MCSCF expec <3.1|QMXX|3.1> -1.034740714007
!MCSCF trans <4.1|QMXX|1.1> 0.049857832139
!MCSCF trans <4.1|QMXX|2.1> -0.070223759614
!MCSCF trans <4.1|QMXX|3.1> 0.010950599316
!MCSCF expec <4.1|QMXX|4.1> -1.040762799772
!MCSCF expec <1.2|QMXX|1.2> -2.190672708776
!MCSCF trans <2.2|QMXX|1.2> 0.154357287593
!MCSCF expec <2.2|QMXX|2.2> -2.655534548262
!MCSCF trans <3.2|QMXX|1.2> 0.000211651648
!MCSCF trans <3.2|QMXX|2.2> -0.116689435894
!MCSCF expec <3.2|QMXX|3.2> 0.249887075318
!MCSCF expec <1.1|QMYY|1.1> 0.290738582249
!MCSCF trans <2.1|QMYY|1.1> -0.075549579995
!MCSCF expec <2.1|QMYY|2.1> -0.165362484350
!MCSCF trans <3.1|QMYY|1.1> -0.032586034041
!MCSCF trans <3.1|QMYY|2.1> -0.246444902806
!MCSCF expec <3.1|QMYY|3.1> 0.888865850838
!MCSCF trans <4.1|QMYY|1.1> -0.654810774694
!MCSCF trans <4.1|QMYY|2.1> 0.492318401903
!MCSCF trans <4.1|QMYY|3.1> 0.068370786533
!MCSCF expec <4.1|QMYY|4.1> 1.929520944663
!MCSCF expec <1.2|QMYY|1.2> 1.203502719366
!MCSCF trans <2.2|QMYY|1.2> 0.897384426666
!MCSCF expec <2.2|QMYY|2.2> 1.362318526107
!MCSCF trans <3.2|QMYY|1.2> -0.009719721261
!MCSCF trans <3.2|QMYY|2.2> 0.178811658428
!MCSCF expec <3.2|QMYY|3.2> -0.066837346154
!MCSCF expec <1.1|QMZZ|1.1> 0.628995560257
!MCSCF trans <2.1|QMZZ|1.1> 0.032474998175
!MCSCF expec <2.1|QMZZ|2.1> 1.106908756645
!MCSCF trans <3.1|QMZZ|1.1> -0.051976340151
!MCSCF trans <3.1|QMZZ|2.1> 0.259886667932
!MCSCF expec <3.1|QMZZ|3.1> 0.145874863169
!MCSCF trans <4.1|QMZZ|1.1> 0.604952942556
!MCSCF trans <4.1|QMZZ|2.1> -0.422094642289
!MCSCF trans <4.1|QMZZ|3.1> -0.079321385850
!MCSCF expec <4.1|QMZZ|4.1> -0.888758144891
!MCSCF expec <1.2|QMZZ|1.2> 0.987169989409
!MCSCF trans <2.2|QMZZ|1.2> -1.051741714259
!MCSCF expec <2.2|QMZZ|2.2> 1.293216022154
!MCSCF trans <3.2|QMZZ|1.2> 0.009508069613
!MCSCF trans <3.2|QMZZ|2.2> -0.062122222533
!MCSCF expec <3.2|QMZZ|3.2> -0.183049729164
!MCSCF trans <1.2|QMXY|1.1> 0.570738407389
!MCSCF trans <1.2|QMXY|2.1> -0.234670467791
!MCSCF trans <1.2|QMXY|3.1> 0.035275255725
!MCSCF trans <1.2|QMXY|4.1> 0.246496488266
!MCSCF trans <2.2|QMXY|1.1> 0.842517252708
!MCSCF trans <2.2|QMXY|2.1> 0.307854052891
!MCSCF trans <2.2|QMXY|3.1> -0.016828093618
!MCSCF trans <2.2|QMXY|4.1> -0.000842607845
!MCSCF trans <3.2|QMXY|1.1> -0.056030666137
!MCSCF trans <3.2|QMXY|2.1> -0.042191602552
!MCSCF trans <3.2|QMXY|3.1> 0.448245723798
!MCSCF trans <3.2|QMXY|4.1> 0.136792119937
!MCSCF trans <1.2|QMXZ|1.1> -0.126314751390
!MCSCF trans <1.2|QMXZ|2.1> 0.181143500700
!MCSCF trans <1.2|QMXZ|3.1> -0.120920772639
!MCSCF trans <1.2|QMXZ|4.1> -0.064177174333
!MCSCF trans <2.2|QMXZ|1.1> 0.827278537149
!MCSCF trans <2.2|QMXZ|2.1> -0.399690907578
!MCSCF trans <2.2|QMXZ|3.1> 0.036200170491
!MCSCF trans <2.2|QMXZ|4.1> 0.028555171772
!MCSCF trans <3.2|QMXZ|1.1> -0.221413858208
!MCSCF trans <3.2|QMXZ|2.1> -0.051570309720
!MCSCF trans <3.2|QMXZ|3.1> -0.225994977396
!MCSCF trans <3.2|QMXZ|4.1> 0.278570404940
!MCSCF expec <1.1|QMYZ|1.1> -0.422156851905
!MCSCF trans <2.1|QMYZ|1.1> -0.850586557933
!MCSCF expec <2.1|QMYZ|2.1> -0.784976438572
!MCSCF trans <3.1|QMYZ|1.1> 0.012286739074
!MCSCF trans <3.1|QMYZ|2.1> -0.122224428517
!MCSCF expec <3.1|QMYZ|3.1> -1.443073404962
!MCSCF trans <4.1|QMYZ|1.1> -0.434705195994
!MCSCF trans <4.1|QMYZ|2.1> 0.464487614130
!MCSCF trans <4.1|QMYZ|3.1> 0.175857569294
!MCSCF expec <4.1|QMYZ|4.1> 2.093799237217
!MCSCF expec <1.2|QMYZ|1.2> -0.202606463229
!MCSCF trans <2.2|QMYZ|1.2> 0.601764831329
!MCSCF expec <2.2|QMYZ|2.2> -0.080543415524
!MCSCF trans <3.2|QMYZ|1.2> -0.057283624591
!MCSCF trans <3.2|QMYZ|2.2> 0.005700260226
!MCSCF expec <3.2|QMYZ|3.2> -0.990764842236
!MCSCF expec <1.1|QMRR|1.1> -37.597293256711
!MCSCF trans <2.1|QMRR|1.1> 0.875045164900
!MCSCF expec <2.1|QMRR|2.1> -37.304062079211
!MCSCF trans <3.1|QMRR|1.1> -0.107142445978
!MCSCF trans <3.1|QMRR|2.1> 0.026165144806
!MCSCF expec <3.1|QMRR|3.1> -37.205377361725
!MCSCF trans <4.1|QMRR|1.1> 0.958438862579
!MCSCF trans <4.1|QMRR|2.1> -0.857779589178
!MCSCF trans <4.1|QMRR|3.1> -0.107322631971
!MCSCF expec <4.1|QMRR|4.1> -42.077522334374
!MCSCF expec <1.2|QMRR|1.2> -38.267775694463
!MCSCF trans <2.2|QMRR|1.2> -0.178103733090
!MCSCF expec <2.2|QMRR|2.2> -37.462467451242
!MCSCF trans <3.2|QMRR|1.2> 0.030416555032
!MCSCF trans <3.2|QMRR|2.2> -0.037902571365
!MCSCF expec <3.2|QMRR|3.2> -37.357328490611
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 45.84 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 5 6.60 700 1000 520 2100 2140
GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL MULTI HF-SCF INT
CPU TIMES * 12.63 7.63 1.71 3.17
REAL TIME * 15.94 SEC
DISK USED * 52.51 MB (local), 1.43 GB (total)
SF USED * 37.05 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-08
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 24
Maximum number of shells: 5
Maximum number of spin couplings: 14
Reference space: 488 conf 642 CSFs
N elec internal: 880 conf 1210 CSFs
N-1 el internal: 2277 conf 5445 CSFs
N-2 el internal: 4917 conf 22143 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 3 ( 3 0 )
Number of active orbitals: 11 ( 8 3 )
Number of external orbitals: 170 ( 111 59 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -188.71903466
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.20D-01
Number of N-2 electron functions: 121
Number of N-1 electron functions: 5445
Number of internal configurations: 642
Number of singly external configurations: 464775
Number of doubly external configurations: 892060
Total number of contracted configurations: 1357477
Total number of uncontracted configurations: 160354287
Diagonal Coupling coefficients finished. Storage: 500084 words, CPU-Time: 0.11 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 746840 words, CPU-time: 0.02 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -188.71903466 -0.00000000 -0.59018384 0.64D-01 0.91D-01 0.28
2 1 1 1.11711580 -0.51475313 -189.23378779 -0.51475313 -0.01659540 0.32D-02 0.17D-02 11.06
3 1 1 1.11852090 -0.53032084 -189.24935550 -0.01556772 -0.00095950 0.16D-03 0.11D-03 21.75
4 1 1 1.12065809 -0.53126593 -189.25030059 -0.00094509 -0.00011346 0.24D-04 0.10D-04 32.25
5 1 1 1.12154315 -0.53137375 -189.25040840 -0.00010781 -0.00001255 0.26D-05 0.11D-05 42.92
6 1 1 1.12172556 -0.53138536 -189.25042002 -0.00001162 -0.00000147 0.33D-06 0.12D-06 53.59
7 1 1 1.12173601 -0.53138672 -189.25042138 -0.00000136 -0.00000018 0.40D-07 0.15D-07 64.08
8 1 1 1.12173550 -0.53138689 -189.25042155 -0.00000017 -0.00000002 0.56D-08 0.17D-08 74.96
9 1 1 1.12173810 -0.53138691 -189.25042157 -0.00000002 -0.00000000 0.72D-09 0.22D-09 86.12
10 1 1 1.12173997 -0.53138691 -189.25042157 -0.00000000 -0.00000000 0.99D-10 0.27D-10 96.80
11 1 1 1.12174050 -0.53138691 -189.25042157 -0.00000000 -0.00000000 0.13D-10 0.36D-11 107.29
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.1%
S 0.3% 4.8%
P 0.5% 19.2% 47.9%
Initialization: 0.2%
Other: 27.0%
Total CPU: 107.3 seconds
=====================================
Reference coefficients greater than 0.0500000
=============================================
22222220220 0.8550887
222222202/\ -0.2358190
22222220202 -0.2170054
22222220/2\ -0.1028618
22222/2\220 -0.0950302
22222220/\2 -0.0809848
22222/2\/2\ -0.0700094
22222/2\2/\ -0.0610236
22222220022 -0.0561755
22222022220 -0.0541285
Energy contributions of internal configurations for state 1
===========================================================
NUMBER NORM ECORR1 OCCUPATION
52 0.00040169 -1.46219369 22222220220
RESULTS FOR STATE 1.1
======================
Coefficient of reference function: C(0) = 0.94291005 (fixed) 0.94417783 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00269089 0.00000000 -0.00127130
Singles 0.04141785 -0.12565601 -0.13128580
Pairs 0.08065024 -0.40573091 -0.39882982
Total 1.12475898 -0.53138692 -0.53138691
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -188.71903466
Nuclear energy 70.02306351
Kinetic energy 189.09992918
One electron energy -397.03890187
Two electron energy 137.76541678
Virial quotient -1.00079584
Correlation energy -0.53138691
!MRCI STATE 1.1 Energy -189.250421572936
Properties without orbital relaxation:
!MRCI STATE 1.1 Dipole moment 0.00000000 0.16443549 -1.33711933
Dipole moment /Debye 0.00000000 0.41792595 -3.39839574
Cluster corrected energies -189.31671686 (Davidson, fixed reference)
Cluster corrected energies -189.31511288 (Davidson, relaxed reference)
Cluster corrected energies -189.31556080 (Pople, fixed reference)
Cluster corrected energies -189.31382622 (Pople, relaxed reference)
!MRCI expec <1.1|XX|1.1> -13.128075691864
!MRCI expec <1.1|YY|1.1> -12.329048349181
!MRCI expec <1.1|ZZ|1.1> -12.087926894646
!MRCI expec <1.1|YZ|1.1> -0.288146623388
!MRCI expec <1.1|QMXX|1.1> -0.919588069951
!MRCI expec <1.1|QMYY|1.1> 0.278952944074
!MRCI expec <1.1|QMZZ|1.1> 0.640635125877
!MRCI expec <1.1|QMYZ|1.1> -0.432219935082
!MRCI expec <1.1|QMRR|1.1> -37.545050935691
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 45.84 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 5 6.60 700 1000 520 2100 2140
GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL MRCI MULTI HF-SCF INT
CPU TIMES * 120.23 107.60 7.63 1.71 3.17
REAL TIME * 125.48 SEC
DISK USED * 52.51 MB (local), 1.43 GB (total)
SF USED * 284.04 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
BFGS update of hessian
*** Long output written to logfile /scratch/behnam/molpro/192828/ch2oo.log ***
Geometry optimization using default procedure for command MRCI
Geometry written to block 1 of record 700
The request for symmetry elements X, cannot be honoured
? Error
? Symmetry problem
? The problem occurs in zmatrix.f:zmat_orient
Clément S
Jun 1, 2022, 3:41:20 PM6/1/22
to molpro-user
Hi there.
The geometry you gave has a plane of symmetry.
The program automatically reconises it, and the calculations before the optimisation use the Cs point group.
However, it appears this plane of symmetry is breaking during the optimization.
Because of this, the MRCI can no longer take advantage of the Cs point group, and it cannot run the same way it computed the last point during the optimization.
The "optg" program do not handle changes in the routine to compute the energy, like going from MRCI with the Cs point group to MRCI within the C1 point group (no symmetry).
Here you have two choices.
Either you do an optimisation within the Cs point group by setting the dihedral angle as an inactive variable (see manual).
This will be cheaper as it will take advantage of the symmetry, but apparently, you may only reach a local minimum, or a saddle point maybe.
Otherwise, you have to put the "nosym" keyword before your geometry block.
The C1 point group will be used, and the optimisation won't crash because of symetry changes.
With this you can reach the global minimum, but it will be more costly.
Hope this help,
Best regards,
Clément.
Piotr Gniewek
Jun 1, 2022, 3:41:37 PM6/1/22
to molpro-user
Dear Behnam,
---
***,CH2OO
gprint,basis
!
basis=cc-pVDZ
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,5;
}
{MRCI;wf,24,1,0}
{optg;
inactive, dih4, dih5;
}
---
fragment of output with inactive, dih5, dih5:
Optimized variables
OC= 1.23899030 ANGSTROM
OO= 1.35394683 ANGSTROM
OOC= 118.20400000 DEGREE
HC4= 1.08873451 ANGSTROM
HCO4= 116.30636023 DEGREE
HC5= 1.09117100 ANGSTROM
HCO5= 118.93741245 DEGREE
**********************************************************************************************************************************
Current geometry (xyz format, in Angstrom)
5
MRCI/CC-PVDZ ENERGY=-189.03445426
C 0.0000000000 0.2452852935 -1.1129716981
O 0.0000000000 -0.4429920352 -0.0827429491
O 0.0000000000 0.1936868749 1.1121679206
H 0.0000000000 -0.2982172245 -2.0563421716
H 0.0000000000 1.3326154244 -1.0214985955
---
---
END OF GEOMETRY OPTIMIZATION.
Optimized variables
OC= 1.23899196 ANGSTROM
OO= 1.35392594 ANGSTROM
OOC= 118.20437809 DEGREE
HC4= 1.08873331 ANGSTROM
HCO4= 116.30521003 DEGREE
DIH4= 180.05852785 DEGREE
HC5= 1.09116913 ANGSTROM
HCO5= 118.93597832 DEGREE
DIH5= -0.05735466 DEGREE
**********************************************************************************************************************************
Current geometry (xyz format, in Angstrom)
5
MRCI/CC-PVDZ ENERGY=-189.03445416
C 0.0001655238 0.2452824732 -1.1129707789
O -0.0000196879 -0.4429864200 -0.0827344169
O -0.0000117989 0.1936856159 1.1121564437
H -0.0008440276 -0.2982463605 -2.0563241690
H -0.0006286155 1.3326090197 -1.0214808091
Molpro by default optimizes all variables specified in the Z-matrix: "By default, if the geometry input is given in Z-matrix format,
all variables on which the Z-matrix depends are optimized."
https://www.molpro.net/manual/doku.php?id=geometry_optimization_optg#optimization_coordinates_coord Apparently during geometry optimization for your system Molpro finds nonzero energy derivatives with respect to the dihedral
angles dih4 and dih5. This leads to geometry changing from planar to non-planar. This means that the system loses the mirror
symmetry with respect to the yz plane.
You get the error message: " The request for symmetry elements X, cannot be honoured" because Molpro tries to use the same
wave function symmetry as for the initial geometry for a an arrangement of atoms that no longer has that symmetry.
You have two possible solutions:
1) add "ignore, dih4, dih5;" to optg, so that the values of dihedral angles are not optimized and planar geometry is imposed
for all steps of geometry optimization
2) disable symmetry treatment in electronic structure calculations, using "symmetry,nosym;" at the beginning of your input.
(read more: https://www.molpro.net/manual/doku.php?id=molecular_geometry ctrl+f "nosym")
My input for a test calculation with inactive, dih4, dih5
(note I used a much smaller DZ without aug functions to make calculations cheaper):
---
***,CH2OO
gprint,basis
!
basis=cc-pVDZ
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;
orbprint,5;
}
{MRCI;wf,24,1,0}
{optg;
inactive, dih4, dih5;
}
---
fragment of output with inactive, dih5, dih5:
---
END OF GEOMETRY OPTIMIZATION.Optimized variables
OC= 1.23899030 ANGSTROM
OO= 1.35394683 ANGSTROM
OOC= 118.20400000 DEGREE
HC4= 1.08873451 ANGSTROM
HCO4= 116.30636023 DEGREE
HC5= 1.09117100 ANGSTROM
HCO5= 118.93741245 DEGREE
**********************************************************************************************************************************
Current geometry (xyz format, in Angstrom)
5
MRCI/CC-PVDZ ENERGY=-189.03445426
C 0.0000000000 0.2452852935 -1.1129716981
O 0.0000000000 -0.4429920352 -0.0827429491
O 0.0000000000 0.1936868749 1.1121679206
H 0.0000000000 -0.2982172245 -2.0563421716
H 0.0000000000 1.3326154244 -1.0214985955
---
Alternative calculation with "symmetry, nosym" at the beggining of input, and WITHOUT "inactive, dih4, dih5"
gives that fragment of output (again DZ basis set without aug functions):
---
END OF GEOMETRY OPTIMIZATION.
Optimized variables
OC= 1.23899196 ANGSTROM
OO= 1.35392594 ANGSTROM
OOC= 118.20437809 DEGREE
HC4= 1.08873331 ANGSTROM
HCO4= 116.30521003 DEGREE
DIH4= 180.05852785 DEGREE
HC5= 1.09116913 ANGSTROM
HCO5= 118.93597832 DEGREE
DIH5= -0.05735466 DEGREE
**********************************************************************************************************************************
Current geometry (xyz format, in Angstrom)
5
MRCI/CC-PVDZ ENERGY=-189.03445416
C 0.0001655238 0.2452824732 -1.1129707789
O -0.0000196879 -0.4429864200 -0.0827344169
O -0.0000117989 0.1936856159 1.1121564437
H -0.0008440276 -0.2982463605 -2.0563241690
H -0.0006286155 1.3326090197 -1.0214808091
---
With best regards,
Piotr Gniewek
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