Problem with RS2 - F12 method
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behnam nikoobakht
Jun 17, 2021, 6:11:17 AM6/17/21
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Dear Molpro developers,
I hope you are doing well and in good health. I want to use the RS2-F12 method for computing the
excited state energies. However, I faced the convergence issue. I also increased the number of iterations but still the problem is there. I would appreciate it if you can give a hint to solve the problem.
Thank you,
Behnam
Primary working directories : /scratch/behnam/molpro/97904/molpro.H8AYbGYRta
Secondary working directories : /scratch/behnam/molpro/97904/molpro.H8AYbGYRta
Wavefunction directory : /home/behnam/wfu/
Main file repository : /scratch/behnam/molpro/97904/molpro.H8AYbGYRta/
id : tcheid
Nodes nprocs
node09.service 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (934), CPU time= 0.01 sec
***,CH2OO
gprint,basis
gexpec,dm,sm,qm
!
basis=aug-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,11,3
frozen,3,0
wf,24,1,0;state,4;wf,24,2,0;state,3
natorb,ci,print;
thresh,0.03
orbprint,20}
{RS2-F12,nocheck,shift=0.25
wf,24,1,0;
maxit,200,400;
orbital;
state,4,1,2,3,4
thresh,printci=0.03
print,ref=0,ref=1}
{RS2-F12,nocheck,shift=0.25
wf,24,2,0;
maxit,200,400;
orbital;
state,3,1,2,3
thresh,printci=0.03
print,ref=0,ref=1}
Commands initialized (763), CPU time= 0.01 sec, 617 directives.
Default parameters read. Elapsed time= 0.09 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: 17-Jun-21 TIME: 11:01:57
**********************************************************************************************************************************
SHA1: 8dbd9ae1082e4ce945b0f27595c9eb2d4aa09004
**********************************************************************************************************************************
Variable memory set to 1000000000 words, buffer space
SETTING BASIS = AUG-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 D vtz-f12-diff selected for orbital group 1
Library entry C F cc-pVTZ-F12 selected for orbital group 1
Library entry C F vtz-f12-diff 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 D vtz-f12-diff selected for orbital group 2
Library entry O F cc-pVTZ-F12 selected for orbital group 2
Library entry O F vtz-f12-diff 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 P vtz-f12-diff selected for orbital group 3
Library entry H D cc-pVTZ-F12 selected for orbital group 3
Library entry H D vtz-f12-diff 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 33980.000000 0.000091 -0.000019 0.000000 0.000000 0.000000
2.1 A' 5089.000000 0.000704 -0.000151 0.000000 0.000000 0.000000
3.1 A' 1157.000000 0.003693 -0.000785 0.000000 0.000000 0.000000
4.1 A' 326.600000 0.015360 -0.003324 0.000000 0.000000 0.000000
5.1 A' 106.100000 0.052929 -0.011512 0.000000 0.000000 0.000000
38.110000 0.147043 -0.034160 0.000000 0.000000 0.000000
14.750000 0.305631 -0.077173 0.000000 0.000000 0.000000
6.035000 0.399345 -0.141493 0.000000 0.000000 0.000000
2.530000 0.217051 -0.118019 0.000000 0.000000 0.000000
0.735500 0.015894 0.273806 1.000000 0.000000 0.000000
0.290500 -0.003084 0.586510 0.000000 1.000000 0.000000
0.111100 0.000978 0.285430 0.000000 0.000000 1.000000
6.1 A' 1 1s 0.041450 1.000000
7.1 A' 1 2py 34.510000 0.005378
7.915000 0.036132
2.368000 0.142493
0.813200 0.342150
0.289000 0.463864
0.100700 0.250028
8.1 A' 1 2pz 34.510000 0.005378
7.915000 0.036132
2.368000 0.142493
0.813200 0.342150
0.289000 0.463864
0.100700 0.250028
9.1 A' 1 2py 34.510000 0.000000
7.915000 0.000000
2.368000 1.000000
0.813200 0.000000
0.289000 0.000000
0.100700 0.000000
10.1 A' 1 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 1.000000
0.813200 0.000000
0.289000 0.000000
0.100700 0.000000
11.1 A' 1 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 1.000000
0.289000 0.000000
0.100700 0.000000
12.1 A' 1 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 1.000000
0.289000 0.000000
0.100700 0.000000
13.1 A' 1 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 1.000000
0.100700 0.000000
14.1 A' 1 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 1.000000
0.100700 0.000000
15.1 A' 1 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 0.000000
0.100700 1.000000
16.1 A' 1 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 0.000000
0.100700 1.000000
17.1 A' 1 2py 0.032180 1.000000
18.1 A' 1 2pz 0.032180 1.000000
19.1 A' 1 3d0 2.280500 1.000000
20.1 A' 1 3d2+ 2.280500 1.000000
21.1 A' 1 3d1- 2.280500 1.000000
22.1 A' 1 3d0 0.783400 1.000000
23.1 A' 1 3d2+ 0.783400 1.000000
24.1 A' 1 3d1- 0.783400 1.000000
25.1 A' 1 3d0 0.269100 1.000000
26.1 A' 1 3d2+ 0.269100 1.000000
27.1 A' 1 3d1- 0.269100 1.000000
28.1 A' 1 3d0 0.091600 1.000000
29.1 A' 1 3d2+ 0.091600 1.000000
30.1 A' 1 3d1- 0.091600 1.000000
31.1 A' 1 4f1- 1.037100 1.000000
32.1 A' 1 4f0 1.037100 1.000000
33.1 A' 1 4f3- 1.037100 1.000000
34.1 A' 1 4f2+ 1.037100 1.000000
35.1 A' 1 4f1- 0.345900 1.000000
36.1 A' 1 4f0 0.345900 1.000000
37.1 A' 1 4f3- 0.345900 1.000000
38.1 A' 1 4f2+ 0.345900 1.000000
39.1 A' 1 4f1- 0.125500 1.000000
40.1 A' 1 4f0 0.125500 1.000000
41.1 A' 1 4f3- 0.125500 1.000000
42.1 A' 1 4f2+ 0.125500 1.000000
43.1 A' 2 1s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000
44.1 A' 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000
45.1 A' 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000
46.1 A' 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000
47.1 A' 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000
69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000
26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000
11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000
4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000
1.428000 0.017594 0.288979 1.000000 0.000000 0.000000
0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000
0.206700 0.000954 0.277624 0.000000 0.000000 1.000000
48.1 A' 2 1s 0.069590 1.000000
49.1 A' 2 2py 63.420000 0.006044
14.660000 0.041799
4.459000 0.161143
1.531000 0.356731
0.530200 0.448309
0.175000 0.244940
50.1 A' 2 2pz 63.420000 0.006044
14.660000 0.041799
4.459000 0.161143
1.531000 0.356731
0.530200 0.448309
0.175000 0.244940
51.1 A' 2 2py 63.420000 0.000000
14.660000 0.000000
4.459000 1.000000
1.531000 0.000000
0.530200 0.000000
0.175000 0.000000
52.1 A' 2 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 1.000000
1.531000 0.000000
0.530200 0.000000
0.175000 0.000000
53.1 A' 2 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 1.000000
0.530200 0.000000
0.175000 0.000000
54.1 A' 2 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 1.000000
0.530200 0.000000
0.175000 0.000000
55.1 A' 2 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 1.000000
0.175000 0.000000
56.1 A' 2 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 1.000000
0.175000 0.000000
57.1 A' 2 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 0.000000
0.175000 1.000000
58.1 A' 2 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 0.000000
0.175000 1.000000
59.1 A' 2 2py 0.053480 1.000000
60.1 A' 2 2pz 0.053480 1.000000
61.1 A' 2 3d0 3.342200 1.000000
62.1 A' 2 3d2+ 3.342200 1.000000
63.1 A' 2 3d1- 3.342200 1.000000
64.1 A' 2 3d0 1.149100 1.000000
65.1 A' 2 3d2+ 1.149100 1.000000
66.1 A' 2 3d1- 1.149100 1.000000
67.1 A' 2 3d0 0.395100 1.000000
68.1 A' 2 3d2+ 0.395100 1.000000
69.1 A' 2 3d1- 0.395100 1.000000
70.1 A' 2 3d0 0.135400 1.000000
71.1 A' 2 3d2+ 0.135400 1.000000
72.1 A' 2 3d1- 0.135400 1.000000
73.1 A' 2 4f1- 1.495600 1.000000
74.1 A' 2 4f0 1.495600 1.000000
75.1 A' 2 4f3- 1.495600 1.000000
76.1 A' 2 4f2+ 1.495600 1.000000
77.1 A' 2 4f1- 0.537900 1.000000
78.1 A' 2 4f0 0.537900 1.000000
79.1 A' 2 4f3- 0.537900 1.000000
80.1 A' 2 4f2+ 0.537900 1.000000
81.1 A' 2 4f1- 0.193500 1.000000
82.1 A' 2 4f0 0.193500 1.000000
83.1 A' 2 4f3- 0.193500 1.000000
84.1 A' 2 4f2+ 0.193500 1.000000
85.1 A' 3 1s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000
86.1 A' 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000
87.1 A' 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000
88.1 A' 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000
89.1 A' 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000
69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000
26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000
11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000
4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000
1.428000 0.017594 0.288979 1.000000 0.000000 0.000000
0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000
0.206700 0.000954 0.277624 0.000000 0.000000 1.000000
90.1 A' 3 1s 0.069590 1.000000
91.1 A' 3 2py 63.420000 0.006044
14.660000 0.041799
4.459000 0.161143
1.531000 0.356731
0.530200 0.448309
0.175000 0.244940
92.1 A' 3 2pz 63.420000 0.006044
14.660000 0.041799
4.459000 0.161143
1.531000 0.356731
0.530200 0.448309
0.175000 0.244940
93.1 A' 3 2py 63.420000 0.000000
14.660000 0.000000
4.459000 1.000000
1.531000 0.000000
0.530200 0.000000
0.175000 0.000000
94.1 A' 3 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 1.000000
1.531000 0.000000
0.530200 0.000000
0.175000 0.000000
95.1 A' 3 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 1.000000
0.530200 0.000000
0.175000 0.000000
96.1 A' 3 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 1.000000
0.530200 0.000000
0.175000 0.000000
97.1 A' 3 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 1.000000
0.175000 0.000000
98.1 A' 3 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 1.000000
0.175000 0.000000
99.1 A' 3 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 0.000000
0.175000 1.000000
100.1 A' 3 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 0.000000
0.175000 1.000000
101.1 A' 3 2py 0.053480 1.000000
102.1 A' 3 2pz 0.053480 1.000000
103.1 A' 3 3d0 3.342200 1.000000
104.1 A' 3 3d2+ 3.342200 1.000000
105.1 A' 3 3d1- 3.342200 1.000000
106.1 A' 3 3d0 1.149100 1.000000
107.1 A' 3 3d2+ 1.149100 1.000000
108.1 A' 3 3d1- 1.149100 1.000000
109.1 A' 3 3d0 0.395100 1.000000
110.1 A' 3 3d2+ 0.395100 1.000000
111.1 A' 3 3d1- 0.395100 1.000000
112.1 A' 3 3d0 0.135400 1.000000
113.1 A' 3 3d2+ 0.135400 1.000000
114.1 A' 3 3d1- 0.135400 1.000000
115.1 A' 3 4f1- 1.495600 1.000000
116.1 A' 3 4f0 1.495600 1.000000
117.1 A' 3 4f3- 1.495600 1.000000
118.1 A' 3 4f2+ 1.495600 1.000000
119.1 A' 3 4f1- 0.537900 1.000000
120.1 A' 3 4f0 0.537900 1.000000
121.1 A' 3 4f3- 0.537900 1.000000
122.1 A' 3 4f2+ 0.537900 1.000000
123.1 A' 3 4f1- 0.193500 1.000000
124.1 A' 3 4f0 0.193500 1.000000
125.1 A' 3 4f3- 0.193500 1.000000
126.1 A' 3 4f2+ 0.193500 1.000000
127.1 A' 4 1s 82.640000 0.002006 0.000000 0.000000 0.000000
128.1 A' 12.410000 0.015343 0.000000 0.000000 0.000000
129.1 A' 2.824000 0.075579 0.000000 0.000000 0.000000
130.1 A' 0.797700 0.256875 1.000000 0.000000 0.000000
0.258100 0.497368 0.000000 1.000000 0.000000
0.089890 0.296133 0.000000 0.000000 1.000000
131.1 A' 4 2py 1.551300 1.000000
132.1 A' 4 2pz 1.551300 1.000000
133.1 A' 4 2py 0.558000 1.000000
134.1 A' 4 2pz 0.558000 1.000000
135.1 A' 4 2py 0.200700 1.000000
136.1 A' 4 2pz 0.200700 1.000000
137.1 A' 4 2py 0.059400 1.000000
138.1 A' 4 2pz 0.059400 1.000000
139.1 A' 4 3d0 0.464800 1.000000
140.1 A' 4 3d2+ 0.464800 1.000000
141.1 A' 4 3d1- 0.464800 1.000000
142.1 A' 4 3d0 0.106500 1.000000
143.1 A' 4 3d2+ 0.106500 1.000000
144.1 A' 4 3d1- 0.106500 1.000000
145.1 A' 5 1s 82.640000 0.002006 0.000000 0.000000 0.000000
146.1 A' 12.410000 0.015343 0.000000 0.000000 0.000000
147.1 A' 2.824000 0.075579 0.000000 0.000000 0.000000
148.1 A' 0.797700 0.256875 1.000000 0.000000 0.000000
0.258100 0.497368 0.000000 1.000000 0.000000
0.089890 0.296133 0.000000 0.000000 1.000000
149.1 A' 5 2py 1.551300 1.000000
150.1 A' 5 2pz 1.551300 1.000000
151.1 A' 5 2py 0.558000 1.000000
152.1 A' 5 2pz 0.558000 1.000000
153.1 A' 5 2py 0.200700 1.000000
154.1 A' 5 2pz 0.200700 1.000000
155.1 A' 5 2py 0.059400 1.000000
156.1 A' 5 2pz 0.059400 1.000000
157.1 A' 5 3d0 0.464800 1.000000
158.1 A' 5 3d2+ 0.464800 1.000000
159.1 A' 5 3d1- 0.464800 1.000000
160.1 A' 5 3d0 0.106500 1.000000
161.1 A' 5 3d2+ 0.106500 1.000000
162.1 A' 5 3d1- 0.106500 1.000000
1.2 A" 1 2px 34.510000 0.005378 0.000000 0.000000 0.000000 0.000000
2.2 A" 7.915000 0.036132 0.000000 0.000000 0.000000 0.000000
3.2 A" 2.368000 0.142493 1.000000 0.000000 0.000000 0.000000
4.2 A" 0.813200 0.342150 0.000000 1.000000 0.000000 0.000000
5.2 A" 0.289000 0.463864 0.000000 0.000000 1.000000 0.000000
0.100700 0.250028 0.000000 0.000000 0.000000 1.000000
6.2 A" 1 2px 0.032180 1.000000
7.2 A" 1 3d2- 2.280500 1.000000
8.2 A" 1 3d1+ 2.280500 1.000000
9.2 A" 1 3d2- 0.783400 1.000000
10.2 A" 1 3d1+ 0.783400 1.000000
11.2 A" 1 3d2- 0.269100 1.000000
12.2 A" 1 3d1+ 0.269100 1.000000
13.2 A" 1 3d2- 0.091600 1.000000
14.2 A" 1 3d1+ 0.091600 1.000000
15.2 A" 1 4f1+ 1.037100 1.000000
16.2 A" 1 4f3+ 1.037100 1.000000
17.2 A" 1 4f2- 1.037100 1.000000
18.2 A" 1 4f1+ 0.345900 1.000000
19.2 A" 1 4f3+ 0.345900 1.000000
20.2 A" 1 4f2- 0.345900 1.000000
21.2 A" 1 4f1+ 0.125500 1.000000
22.2 A" 1 4f3+ 0.125500 1.000000
23.2 A" 1 4f2- 0.125500 1.000000
24.2 A" 2 2px 63.420000 0.006044 0.000000 0.000000 0.000000 0.000000
25.2 A" 14.660000 0.041799 0.000000 0.000000 0.000000 0.000000
26.2 A" 4.459000 0.161143 1.000000 0.000000 0.000000 0.000000
27.2 A" 1.531000 0.356731 0.000000 1.000000 0.000000 0.000000
28.2 A" 0.530200 0.448309 0.000000 0.000000 1.000000 0.000000
0.175000 0.244940 0.000000 0.000000 0.000000 1.000000
29.2 A" 2 2px 0.053480 1.000000
30.2 A" 2 3d2- 3.342200 1.000000
31.2 A" 2 3d1+ 3.342200 1.000000
32.2 A" 2 3d2- 1.149100 1.000000
33.2 A" 2 3d1+ 1.149100 1.000000
34.2 A" 2 3d2- 0.395100 1.000000
35.2 A" 2 3d1+ 0.395100 1.000000
36.2 A" 2 3d2- 0.135400 1.000000
37.2 A" 2 3d1+ 0.135400 1.000000
38.2 A" 2 4f1+ 1.495600 1.000000
39.2 A" 2 4f3+ 1.495600 1.000000
40.2 A" 2 4f2- 1.495600 1.000000
41.2 A" 2 4f1+ 0.537900 1.000000
42.2 A" 2 4f3+ 0.537900 1.000000
43.2 A" 2 4f2- 0.537900 1.000000
44.2 A" 2 4f1+ 0.193500 1.000000
45.2 A" 2 4f3+ 0.193500 1.000000
46.2 A" 2 4f2- 0.193500 1.000000
47.2 A" 3 2px 63.420000 0.006044 0.000000 0.000000 0.000000 0.000000
48.2 A" 14.660000 0.041799 0.000000 0.000000 0.000000 0.000000
49.2 A" 4.459000 0.161143 1.000000 0.000000 0.000000 0.000000
50.2 A" 1.531000 0.356731 0.000000 1.000000 0.000000 0.000000
51.2 A" 0.530200 0.448309 0.000000 0.000000 1.000000 0.000000
0.175000 0.244940 0.000000 0.000000 0.000000 1.000000
52.2 A" 3 2px 0.053480 1.000000
53.2 A" 3 3d2- 3.342200 1.000000
54.2 A" 3 3d1+ 3.342200 1.000000
55.2 A" 3 3d2- 1.149100 1.000000
56.2 A" 3 3d1+ 1.149100 1.000000
57.2 A" 3 3d2- 0.395100 1.000000
58.2 A" 3 3d1+ 0.395100 1.000000
59.2 A" 3 3d2- 0.135400 1.000000
60.2 A" 3 3d1+ 0.135400 1.000000
61.2 A" 3 4f1+ 1.495600 1.000000
62.2 A" 3 4f3+ 1.495600 1.000000
63.2 A" 3 4f2- 1.495600 1.000000
64.2 A" 3 4f1+ 0.537900 1.000000
65.2 A" 3 4f3+ 0.537900 1.000000
66.2 A" 3 4f2- 0.537900 1.000000
67.2 A" 3 4f1+ 0.193500 1.000000
68.2 A" 3 4f3+ 0.193500 1.000000
69.2 A" 3 4f2- 0.193500 1.000000
70.2 A" 4 2px 1.551300 1.000000
71.2 A" 4 2px 0.558000 1.000000
72.2 A" 4 2px 0.200700 1.000000
73.2 A" 4 2px 0.059400 1.000000
74.2 A" 4 3d2- 0.464800 1.000000
75.2 A" 4 3d1+ 0.464800 1.000000
76.2 A" 4 3d2- 0.106500 1.000000
77.2 A" 4 3d1+ 0.106500 1.000000
78.2 A" 5 2px 1.551300 1.000000
79.2 A" 5 2px 0.558000 1.000000
80.2 A" 5 2px 0.200700 1.000000
81.2 A" 5 2px 0.059400 1.000000
82.2 A" 5 3d2- 0.464800 1.000000
83.2 A" 5 3d1+ 0.464800 1.000000
84.2 A" 5 3d2- 0.106500 1.000000
85.2 A" 5 3d1+ 0.106500 1.000000
NUCLEAR CHARGE: 24
NUMBER OF PRIMITIVE AOS: 324
NUMBER OF SYMMETRY AOS: 281
NUMBER OF CONTRACTIONS: 247 ( 162A' + 85A" )
NUMBER OF CORE ORBITALS: 3 ( 3A' + 0A" )
NUMBER OF VALENCE ORBITALS: 14 ( 11A' + 3A" )
NUCLEAR REPULSION ENERGY 70.02306351
Eigenvalues of metric
1 0.360E-04 0.542E-04 0.644E-04 0.887E-04 0.135E-03 0.222E-03 0.276E-03 0.364E-03
2 0.465E-03 0.655E-03 0.698E-03 0.102E-02 0.119E-02 0.209E-02 0.242E-02 0.379E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1355.284 MB (compressed) written to integral file ( 59.5%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 238618441. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 284525629. AND WROTE 233598804. INTEGRALS IN 675 RECORDS. CPU TIME: 3.71 SEC, REAL TIME: 5.09 SEC
SORT2 READ 233598804. AND WROTE 238618441. INTEGRALS IN 5170 RECORDS. CPU TIME: 6.19 SEC, REAL TIME: 7.02 SEC
FILE SIZES: FILE 1: 1387.0 MBYTE, FILE 4: 2831.2 MBYTE, TOTAL: 4218.2 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 1200.75 500 610 700 900 950 970 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 * 28.33 28.21
REAL TIME * 31.83 SEC
DISK USED * 4.22 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 -188.52620764 276.398284 0.00000 0.03791 -3.33585 0 start
2 0.000D+00 0.857D-02 -188.56834766 277.445893 0.00000 0.40564 -1.38195 1 diag
3 0.812D-02 0.749D-02 -188.63836826 278.036581 0.00000 0.23681 -2.29011 2 diag
4 0.436D-02 0.104D-02 -188.64079319 277.586158 0.00000 0.25234 -2.21963 3 diag
5 0.742D-03 0.385D-03 -188.64153930 277.840618 0.00000 0.26847 -2.24083 4 diag
6 0.461D-03 0.226D-03 -188.64174841 277.776638 0.00000 0.26415 -2.23141 5 diag
7 0.234D-03 0.997D-04 -188.64181619 277.803681 0.00000 0.27051 -2.24011 6 diag
8 0.181D-03 0.327D-04 -188.64182192 277.807955 0.00000 0.27018 -2.24234 7 diag
9 0.517D-04 0.106D-04 -188.64182266 277.808393 0.00000 0.27036 -2.24434 8 diag
10 0.188D-04 0.539D-05 -188.64182283 277.808866 0.00000 0.27050 -2.24544 9 orth
11 0.117D-04 0.119D-05 -188.64182284 277.808889 0.00000 0.27053 -2.24571 9 diag
12 0.246D-05 0.279D-06 -188.64182284 277.808868 0.00000 0.27053 -2.24573 0 orth
Final occupancy: 10 2
!RHF STATE 1.1 Energy -188.641822839337
Nuclear energy 70.02306351
One-electron energy -397.56932055
Two-electron energy 138.90443419
Virial quotient -1.00110293
!RHF STATE 1.1 Dipole moment 0.00000000 0.27052504 -2.24572525
Dipole moment /Debye 0.00000000 0.68756103 -5.70769039
!RHF expec <1.1|XX|1.1> -12.921944182024
!RHF expec <1.1|YY|1.1> -12.118536541879
!RHF expec <1.1|ZZ|1.1> -11.521628364936
!RHF expec <1.1|YZ|1.1> -0.911617917844
!RHF expec <1.1|QMXX|1.1> -1.101861728617
!RHF expec <1.1|QMYY|1.1> 0.103249731601
!RHF expec <1.1|QMZZ|1.1> 0.998611997016
!RHF expec <1.1|QMYZ|1.1> -1.367426876766
!RHF expec <1.1|QMRR|1.1> -36.562109088839
ELECTRON ORBITALS
=================
Orbital Occupation Energy Coefficients
1.1 2.00000 -20.72936 2 1s 1.00069
2.1 2.00000 -20.52715 3 1s 1.00059
3.1 2.00000 -11.39404 1 1s 1.00085
4.1 2.00000 -1.56000 1 1s 0.28864 2 1s 0.79466 3 1s 0.36196
5.1 2.00000 -1.19579 1 1s -0.41790 2 2pz 0.41554 3 1s 0.73491
6.1 2.00000 -0.92336 1 1s 0.65747 2 1s -0.40682 3 1s 0.30737 4 1s 0.38727 5 1s 0.46258
7.1 2.00000 -0.76872 1 2pz 0.55064 2 2py 0.56521 4 1s -0.57201
8.1 2.00000 -0.71984 1 2py 0.53800 2 2pz 0.53613 3 1s -0.36063 5 1s 0.50897
9.1 2.00000 -0.58353 1 2py 0.33986 2 2py -0.55682 2 2pz -0.32454 3 2pz 0.41081 4 1s -0.44857
5 1s 0.42446
10.1 2.00000 -0.42072 2 2py -0.31140 3 2py 0.82037 3 2pz -0.39777
11.1 0.00000 0.02814 1 1s 0.69899 1 1s 3.06695 1 1s 3.29388 1 2py 1.19644 1 2pz -0.44229
1 2pz -2.17039 2 1s -0.47823 2 1s 0.78463 2 2py -0.33066 2 2pz 0.94463
2 2pz 2.58538 2 3d1- 0.27676 3 1s -0.57690 3 1s -2.93933 3 2py 0.30432
3 2py 0.58423 3 2pz 0.41287 4 1s -0.38993 4 1s -0.28173 4 2py -0.45311
4 2pz 1.08127 5 1s -0.73806 5 1s -2.44628 5 2py 0.25410 5 2py 0.26951
5 2pz 0.78284
12.1 0.00000 0.04835 1 1s -0.41850 1 2py 1.28707 1 2pz -0.73071 1 2py 3.19034 1 2pz 0.63783
1 3d1- 0.47794 2 2py -0.46463 2 2pz -0.70074 2 2py -1.33962 2 2pz -1.54615
2 3d2+ 0.25194 3 1s 0.33068 3 1s 1.64349 3 2pz -0.29717 3 2py -0.53769
4 1s -0.32439 4 1s -1.86982 4 2py -0.97455 4 2pz -0.49065 5 1s 0.39271
5 2py -0.30179 5 2py -1.35399 5 2pz -0.36886 5 3d2+ -0.27133
13.1 0.00000 0.07317 1 1s 0.50433 1 1s 5.74585 1 1s 3.94303 1 2py -0.61193 1 2pz 2.16931
1 2pz 2.66958 1 3d0 0.74427 1 3d1- -0.28185 2 1s -1.05579 2 1s -3.67358
2 2pz 0.57924 2 2py -0.33468 2 2pz -0.96828 3 1s -0.54501 3 1s -0.79879
3 2pz 0.55218 3 2py -0.32265 3 2pz 0.28548 4 1s -0.67391 4 1s -1.91773
4 2pz -0.45871 4 2py -0.35364 4 2pz -0.78192 5 1s -0.78106 5 1s -1.59946
5 2py 0.57183 5 2py 0.37469 5 2pz -0.75712
14.1 0.00000 0.11519 1 1s -0.32992 1 1s -1.39119 1 2py -0.35010 1 2pz -0.85304 1 2py -1.82364
1 2pz -2.17188 1 2py 0.84441 1 2pz 1.12075 1 3d1- 0.34306 1 3d0 0.33312
1 3d2+ 0.38236 2 1s 2.67758 2 1s 11.12646 2 2py 1.00723 2 2pz 0.41746
2 2py 1.07902 2 3d0 0.25247 2 3d0 0.75688 2 3d1- 0.47636 3 1s -1.95537
3 1s -7.29651 3 2py 0.70611 3 2pz 1.42926 3 2py 0.70701 3 2pz 2.50164
3 3d0 -0.33256 3 3d1- -0.26480 4 1s -1.24895 4 1s -5.82462 4 2py -0.25049
4 2pz -0.91415 4 2py -0.88544 4 2pz -3.26934 4 3d0 -0.44283 5 1s 0.84470
5 1s 4.27380 5 2py -0.53036 5 2py -1.16840 5 2pz 0.51409
15.1 0.00000 0.11782 1 1s 0.70179 1 1s 1.47448 1 1s -5.00443 1 2py 0.29234 1 2pz -0.34967
1 2py 0.57738 1 2pz -1.40015 1 2pz 0.70401 1 3d2+ 1.14739 2 1s 0.32788
2 1s 2.58436 2 2pz -0.96638 2 2pz -1.84290 3 1s 0.57749 3 1s 3.22801
3 2pz -0.67128 3 2pz -0.85648 4 1s -1.09624 4 2py -0.48428 4 2py -1.97168
4 2pz -1.69946 4 3d1- -0.42663 5 1s 0.41328 5 2py 0.50117 5 2py 2.40527
5 2pz -0.73893 5 3d0 0.25616 5 3d2+ 0.41653
16.1 0.00000 0.14033 1 1s 0.76412 1 1s 1.31325 1 1s -2.39034 1 2py 0.39197 1 2pz 0.67838
1 2py 1.39830 1 2pz 2.46890 1 2py -2.49850 1 3d0 -0.53801 1 3d2+ 0.75941
1 3d1- 1.06049 2 1s 1.21044 2 1s 3.97953 2 2py -0.27635 2 2pz 0.73804
2 2pz 2.01489 2 3d0 -0.37365 2 3d1- 0.99488 3 1s -0.78216 3 1s -3.19877
3 2pz 0.92238 3 2py 0.98334 3 2pz 1.18310 3 3d0 -0.42186 4 1s 0.87078
4 1s 4.40956 4 2py 0.64537 4 2pz 0.30420 4 2py 2.11574 4 3d2+ -0.38999
5 1s -0.25705 5 1s -2.63350 5 2py 0.46479 5 2pz -0.26703 5 2py 3.38326
5 2pz -1.42930 5 3d0 0.36863 5 3d2+ 0.38261
17.1 0.00000 0.14864 1 1s -2.24887 1 1s 2.86353 1 2py 0.56090 1 2pz 0.45831 1 2py 4.11799
1 2pz 2.53186 1 2py -1.23555 1 2pz -5.46078 1 3d1- -0.35645 1 3d0 0.93762
1 3d2+ 0.27804 1 3d1- -1.76726 2 1s 6.01265 2 2pz 2.02601 2 2py 1.76572
2 2pz 7.91358 2 3d0 1.11876 2 3d1- 0.39807 3 1s -2.60177 3 1s -11.86232
3 2py 1.27377 3 2pz 1.24236 3 2py 2.43992 3 2pz 2.46190 3 3d2+ 0.31748
3 3d1- -0.29631 4 1s 1.05356 4 1s 9.57770 4 2pz 1.00319 4 2py -1.15866
4 2pz 6.21534 4 3d0 0.56976 5 1s -0.95145 5 1s -3.47095 5 2py 0.42291
5 2pz 0.33815 5 2py 1.17759 5 2pz 2.66774 5 3d1- -0.31831
18.1 0.00000 0.16282 1 1s -0.60851 1 1s 0.27541 1 2py 0.98251 1 2pz -0.27536 1 2py 2.98570
1 2pz 1.34144 1 2py -5.13346 1 3d0 -0.55887 1 3d2+ -0.40184 1 3d0 -1.62011
1 3d2+ -1.45353 1 3d1- -0.58514 2 1s 1.39465 2 1s 7.56195 2 2py 1.62718
2 2py 5.49270 2 3d2+ -0.41460 2 3d1- -0.84810 3 1s -0.32309 3 1s -3.36529
3 2py 0.49509 3 2pz 0.34252 3 2py 0.58256 3 2pz 0.38578 3 3d1- -0.26751
4 1s 0.77883 4 1s 5.72807 4 2py 0.35051 4 2py 3.39272 4 2pz 0.60502
4 3d1- 0.30511 5 1s -1.70060 5 1s -11.13887 5 2py 1.17788 5 2py 4.52743
5 2pz -0.52337 5 3d2+ 0.30875
19.1 0.00000 0.17926 1 1s 1.20949 1 1s 3.03757 1 1s 0.49148 1 2pz 0.52985 1 2py 2.26198
1 2pz 1.29017 1 2py -0.89586 1 2pz -1.25585 1 3d1- -0.29006 1 3d0 -2.16057
1 3d2+ -0.84077 1 3d1- -1.27708 2 1s -1.10902 2 1s -6.15311 2 2py -1.06287
2 2pz 0.91360 2 2py -2.27845 2 2pz 1.03412 2 3d2+ 0.35014 3 1s 0.64648
3 1s 2.80543 3 2pz -0.57418 3 2pz -1.53588 3 3d0 0.35358 4 1s 0.72403
4 1s 6.76484 4 2py 0.39675 4 2py 3.79522 4 2pz -0.93722 4 3d0 -0.50521
5 1s -0.78132 5 1s -6.26564 5 2py 0.27886 5 2pz 0.69173 5 2py 1.30119
5 2pz 4.98709 5 3d1- -0.85398
20.1 0.00000 0.19212 1 1s 0.53070 1 1s 3.16506 1 1s 0.70754 1 2pz -0.30059 1 2py 0.62566
1 2pz -0.94423 1 2pz -0.25316 1 3d2+ 0.31413 2 1s -1.30638 2 1s 0.35399
2 2py 1.31578 2 2pz -0.83859 2 2py 3.32368 2 3d0 -1.00111 2 3d2+ -0.80508
2 3d1- 1.08252 3 1s -0.86170 3 2py -1.85289 3 2pz 0.40770 3 2py -3.77683
3 2pz 0.67505 3 3d0 -0.51624 3 3d2+ -0.52302 3 3d1- 1.30687 4 1s -1.33759
4 2py -0.28598 4 2py -1.10041 4 2pz -0.36042 5 1s -0.48540 5 1s -1.17041
5 2py 1.29219 5 2pz 1.47901
21.1 0.00000 0.21823 1 1s 0.26987 1 1s -2.67432 1 1s -14.97379 1 1s -3.69958 1 2py 0.75541
1 2pz 0.38769 1 2py 3.34813 1 2pz 2.62412 1 2pz -1.82458 1 3d2+ 0.49451
1 3d0 -0.61570 1 3d1- -0.70253 2 1s 2.47590 2 1s 2.81088 2 2py 0.58583
2 2pz -2.36663 2 2py -0.96905 2 2pz -4.51489 2 3d0 0.29229 2 3d0 0.41321
2 3d1- -0.30457 3 1s 1.55360 3 2py -0.35758 3 2py -1.32747 3 2pz 2.22796
3 3d0 -0.49534 4 1s 2.75301 4 1s 11.70369 4 2py 1.13333 4 2pz 1.12586
4 2py 4.11388 4 2pz 2.03158 4 3d1- 0.52322 5 1s 1.23333 5 2py -0.64853
5 2pz 0.37997 5 2py 0.37704 5 2pz 4.18558 5 3d1- -0.48048
22.1 0.00000 0.24354 1 1s -0.72727 1 1s -11.92070 1 1s -2.92667 1 2py -1.38973 1 2pz 0.28543
1 2py -4.61601 1 2pz -2.49041 1 2pz -1.63845 1 3d0 -0.32130 1 3d2+ 0.50582
1 3d0 -0.90328 1 3d2+ 1.14130 1 3d1- 0.94512 1 4f0 -0.27713 2 1s 1.50815
2 1s 2.88870 2 2py 0.51203 2 2pz 1.16932 2 2py 0.32915 2 2pz 8.46805
2 3d0 -0.75789 3 1s -3.79824 3 2py 0.29346 3 2pz -0.36033 3 2py 3.08927
3 2pz -1.50900 3 3d0 0.45331 3 3d1- -0.32838 4 1s 1.09794 4 1s 1.28289
4 2py 0.28016 4 2pz 0.72794 4 2py -2.41876 4 2pz 1.48542 4 3d0 0.32648
5 1s 3.02838 5 1s 12.50598 5 2py -0.27692 5 2py -1.77215 5 2pz -0.56275
5 2py -2.81967 5 2pz -3.40447 5 3d1- 0.40769
23.1 0.00000 0.25315 1 1s 1.04809 1 1s 4.11322 1 1s -6.16982 1 2py 1.26596 1 2pz -0.59913
1 2py 11.82871 1 2pz -7.40109 1 2py -1.73561 1 2pz 1.04738 1 3d1- 0.99860
1 3d0 -3.28529 1 3d2+ -0.80526 1 3d1- 4.51122 1 4f3- -0.33771 2 1s 4.97588
2 1s 26.30015 2 2pz -0.28759 2 2pz -2.58975 2 2py 3.63430 2 2pz -4.52310
2 3d0 0.28075 2 3d2+ 0.53658 2 3d1- 0.90634 3 1s 0.69094 3 1s -1.50264
3 2py -0.31906 3 2pz -0.69412 3 2pz 0.94350 4 1s -0.97171 4 1s -5.47834
4 2pz -0.41733 4 2py 2.60735 4 2pz -3.49357 4 3d0 -0.26991 5 1s -2.20659
5 1s -19.03189 5 2py 0.80027 5 2py 4.93752 5 2pz -2.38136 5 3d0 0.34813
24.1 0.00000 0.27173 1 1s 3.78526 1 1s -0.27264 1 2py -0.28305 1 2py -1.40350 1 2pz -1.55350
1 2py -11.40964 1 2pz -8.98334 1 2py 1.78762 1 2pz 2.56109 1 3d0 0.52340
1 3d1- 0.67986 1 3d0 2.71735 1 3d2+ 0.91017 1 3d1- 2.52288 1 4f0 0.25286
1 4f2+ 0.31524 1 4f0 0.47152 1 4f2+ 0.53512 2 1s 2.29578 2 1s 8.61787
2 2py 0.44017 2 2py -1.33849 2 2pz -6.76855 2 3d0 0.31166 2 3d0 0.44529
3 1s -1.56208 3 1s -2.16859 3 2py 0.54328 3 2pz 1.24304 3 2py -1.06408
3 2pz 2.28147 3 3d0 -0.41497 3 3d1- -0.31579 4 1s -4.10246 4 1s -25.82112
4 2pz -0.34190 4 2pz -2.01962 4 2py -0.35418 4 2pz -5.92663 4 3d0 -0.37000
4 3d2+ -0.45626 5 1s 2.31376 5 1s 15.74938 5 2py -0.95757 5 2pz 0.60830
5 2py -3.22434 5 2pz 0.43186 5 3d1- -0.38359
25.1 0.00000 0.28946 1 1s -9.77836 1 1s -6.18043 1 2py -0.57221 1 2pz -0.43713 1 2py -6.22701
1 2pz -2.44756 1 2py 1.53930 1 2pz -0.74145 1 3d2+ 0.88193 1 3d1- -0.30535
1 3d0 1.67683 1 3d2+ 3.78692 1 3d1- -1.56636 1 4f2+ 0.29369 2 1s 0.69359
2 1s -1.89115 2 2pz -1.52614 2 2py -2.37813 2 2pz -0.53151 2 3d2+ -0.46261
3 1s 0.45288 3 1s 3.41812 3 2py -0.62559 3 2pz -0.55933 3 2pz -0.27645
4 1s 0.89979 4 1s -1.65278 4 2py -0.25459 4 2py -3.11880 4 2pz -0.77786
4 3d1- -0.38005 5 1s -0.32199 5 1s 3.58575 5 1s 16.61064 5 2py -0.30386
5 2py -0.77435 5 2pz 0.45288 5 2py -0.70203 5 2pz 1.26688 5 3d2+ 0.74874
26.1 0.00000 0.32079 1 1s -5.42162 1 1s 0.91946 1 2py 0.69223 1 2pz 0.93022 1 2py 7.01088
1 2pz 13.38429 1 2py -1.19116 1 2pz -1.42552 1 3d2+ 0.34942 1 3d1- -0.35753
1 3d0 -1.37718 1 3d1- -4.42718 1 4f1- 0.73306 1 4f0 -0.53016 1 4f2+ -0.59583
2 1s 1.31308 2 1s 4.92889 2 2py 1.15349 2 2pz 3.17603 2 2py 1.25064
2 2pz 11.31408 2 3d0 0.28560 2 3d1- 0.35836 2 3d0 2.25179 2 3d1- 1.74078
2 4f0 -0.43961 3 1s 0.30751 3 1s -4.39643 3 1s -16.93786 3 2py 1.38000
3 2pz 3.19206 3 2py 3.48217 3 2pz 1.27084 3 3d0 -0.26363 3 3d0 -0.39125
3 3d1- -0.35107 4 1s 3.11379 4 1s 23.38814 4 2py -0.53141 4 2pz 2.86893
4 3d0 -0.92972 4 3d2+ 1.03451 5 1s -5.37391 5 2pz -0.53238 5 2py 1.14329
5 3d2+ -0.36107
27.1 0.00000 0.34974 1 1s 1.71802 1 1s 3.84067 1 1s -0.81847 1 2py -0.27583 1 2pz 0.89403
1 2py -7.12013 1 2pz -2.15064 1 2py -0.73626 1 2pz 2.06190 1 3d1- 0.29660
1 3d0 1.10614 1 3d2+ 0.93331 1 3d1- 3.90072 1 4f1- 1.40740 1 4f0 0.56619
1 4f3- 0.43533 1 4f2+ 0.54429 2 1s 1.59749 2 1s -6.52572 2 2py -1.63894
2 2pz 0.60719 2 2py -2.69249 2 2pz -2.57711 2 3d0 -2.07228 2 3d2+ 0.36047
3 1s 1.68712 3 1s 5.67997 3 2py -0.93576 3 2pz 0.28559 3 2py 0.52724
3 2pz -0.49657 3 3d0 -0.50393 4 1s -10.01239 4 2py 0.71387 4 2pz -0.49633
4 2py 1.25215 4 2pz -1.73164 4 3d0 0.58704 4 3d1- 1.01842 5 1s 1.53621
5 1s 5.89811 5 2py 0.93111 5 2pz -0.57724 5 2py 0.56264 5 2pz -4.36218
5 3d0 -0.84310 5 3d2+ 0.89231 5 3d1- 0.75968
28.1 0.00000 0.37331 1 1s 6.14936 1 1s -0.49977 1 2py 0.71549 1 2py -1.40652 1 2pz 9.40172
1 2py -1.71383 1 2pz 0.53385 1 3d0 -0.52529 1 3d2+ -0.35432 1 3d1- -0.31182
1 3d0 -1.14144 1 3d2+ 1.19085 1 3d1- -2.25322 1 4f1- -1.73949 1 4f3- -0.66037
2 1s -2.85140 2 1s -10.93508 2 2py 1.03767 2 2py 0.81384 2 2pz 0.79793
2 3d0 -0.97712 2 3d2+ -1.54346 2 4f3- -0.26401 3 1s 0.33835 3 1s 3.67923
3 2py -0.59641 3 2pz 0.26239 3 2py -0.78678 3 2pz -0.70874 3 3d0 -0.71134
4 1s 0.92696 4 1s 10.75653 4 2py 0.45395 4 2pz 0.78056 4 2py 0.76561
4 3d0 -0.91037 4 3d2+ -1.33334 4 3d1- -1.30206 5 1s -2.02370 5 1s -4.32165
5 2py 0.76658 5 2pz -0.53122 5 2py 3.32252 5 2pz -0.64441 5 3d0 1.38013
5 3d2+ 0.98373 5 3d1- 1.05328
29.1 0.00000 0.37773 1 1s 0.87921 1 1s 6.24391 1 1s -1.03636 1 2py -0.70259 1 2py -1.68435
1 2pz -1.10567 1 2py 1.56010 1 2pz 3.10223 1 3d0 -5.19084 1 3d2+ -2.27251
1 4f1- 0.65566 1 4f0 -1.18657 1 4f3- 0.50056 1 4f2+ -0.35108 2 1s 0.25774
2 1s 0.55020 2 1s -23.02042 2 2py -0.30107 2 2pz -2.15493 2 2py -3.95104
2 2pz -5.64556 2 3d0 -2.65416 2 3d2+ 0.61850 2 3d1- -1.00692 2 4f1- -0.36570
2 4f0 -0.48224 3 1s -0.33853 3 1s 5.93771 3 1s 20.87445 3 2py -1.97049
3 2pz -2.28291 3 2py -2.13506 3 2pz -3.92316 3 3d0 -0.67141 3 3d2+ -0.28162
4 1s -0.34650 4 1s -3.21778 4 2py -0.49362 4 2pz -1.15860 4 2py 1.24950
4 2pz -5.05776 4 3d0 -1.29342 4 3d2+ 1.00481 5 1s 0.73075 5 1s -2.01350
5 2py -0.62754 5 2pz -0.47757 5 2py -1.72537 5 2pz -0.90353 5 3d0 0.26782
5 3d2+ -0.88457
30.1 0.00000 0.42040 1 1s 0.91864 1 1s 0.60549 1 2pz 0.90741 1 2py 0.78714 1 2pz 2.75890
1 2py -2.33239 1 2pz -1.35313 1 3d0 -0.72456 1 3d2+ -0.31934 1 3d1- -0.49401
1 3d0 -2.00450 1 3d1- -0.73327 1 4f1- -0.25879 1 4f0 0.42253 1 4f3- -0.60395
1 4f2+ -0.25771 2 1s -1.33521 2 1s 1.95048 2 2py -0.38089 2 2pz 2.04116
2 2py 0.57219 2 2pz 2.45469 2 3d1- 1.12393 3 1s -1.24620 3 1s -4.06647
3 2pz 0.65678 3 2py 0.27889 3 2pz 0.27180 3 3d0 0.41882 4 1s 1.52955
4 1s 9.76619 4 2py 1.60702 4 2py 5.13782 4 3d0 -0.87692 4 3d2+ -1.99278
4 3d1- 0.66329 5 1s -1.09838 5 1s -7.20312 5 2pz 0.83689 5 2py 2.60046
5 2pz 4.19332 5 3d2+ 0.51503 5 3d1- -1.35511
31.1 0.00000 0.43707 1 1s 0.91049 1 1s -1.11039 1 2py 1.22134 1 2py 0.73429 1 2pz -5.37888
1 2py -2.11976 1 2pz -0.76325 1 3d0 -1.22919 1 3d2+ -0.53451 1 3d1- -0.33073
1 3d0 -3.03783 1 3d2+ -4.09346 1 4f1- 2.57666 1 4f3- 0.81555 1 4f2+ -0.25105
2 1s 5.58148 2 1s -7.14624 2 2py 1.50199 2 2pz 0.48876 2 2py 1.05575
2 2pz -1.13939 2 3d0 -2.97724 2 3d2+ 0.66212 2 3d1- -4.18408 2 4f0 0.80389
2 4f2+ 0.47348 3 1s 3.98825 3 1s 8.15697 3 2pz -0.31924 3 2py 1.11888
3 2pz -1.13535 3 2py 0.31566 3 2pz -1.39607 3 3d2+ 0.73390 3 3d1- -1.24263
4 1s 2.71215 4 1s 5.40089 4 2pz 0.48862 4 2py 2.49894 4 2pz 1.52572
4 3d0 1.02149 4 3d2+ 1.26096 4 3d1- 0.77179 5 1s -1.25407 5 1s -11.64829
5 2py 2.61172 5 2py 2.74364 5 2pz 0.87534 5 3d0 -1.37113 5 3d2+ 1.49094
5 3d1- -0.68175
32.1 0.00000 0.45052 1 1s 2.03836 1 1s 0.67852 1 2pz 2.30583 1 2py 9.35238 1 2pz -0.52522
1 2py 0.99357 1 2pz -2.07451 1 3d0 0.26716 1 3d1- -0.55002 1 3d0 -2.06962
1 3d2+ 1.35416 1 3d1- 1.28915 1 4f0 0.40433 1 4f3- -0.54942 1 4f2+ 0.25612
2 1s -1.62187 2 1s -12.79232 2 2py -4.97962 2 2py -3.89824 2 2pz 1.87955
2 3d2+ 0.26997 2 3d1- 0.33655 2 3d0 -1.47315 2 3d2+ 1.04779 2 3d1- 0.99146
2 4f1- -0.54117 3 1s 3.37965 3 1s 7.25439 3 2pz -0.28089 3 2py -0.95201
3 2pz -2.03280 3 2py 0.33910 3 2pz -1.38548 3 3d0 0.25664 3 3d2+ 0.40397
4 1s 2.07421 4 1s 10.70689 4 2py 0.30721 4 2pz 1.83924 4 2pz 3.20563
4 3d0 1.45146 4 3d2+ -0.67484 4 3d1- -0.84700 5 1s -0.90070 5 1s -6.35576
5 2pz 0.64026 5 2pz 1.80823 5 3d2+ -0.75016 5 3d1- -0.86374
33.1 0.00000 0.48272 1 1s -3.34419 1 1s -5.78464 1 2py 1.16530 1 2pz 0.44164 1 2py -6.46507
1 2pz -2.06949 1 2pz -0.33742 1 3d0 -1.37529 1 3d1- -2.30977 1 4f1- -1.00265
1 4f0 -1.16074 1 4f3- 0.58158 2 1s -0.33696 2 1s -0.25871 2 1s -3.94045
2 2py 1.76449 2 2pz -0.40813 2 2py -0.90040 2 2pz -5.14665 2 3d0 0.25778
2 3d0 1.14852 2 3d2+ -0.30872 2 3d1- -0.81706 2 4f1- 0.29774 2 4f0 -0.27171
3 1s 5.04069 3 2py 0.54187 3 2pz -0.60015 3 2py -1.39368 3 2pz 0.44284
3 3d1- -0.47535 4 1s 1.42210 4 2py 1.16697 4 2pz 1.74672 4 2py 3.19264
4 2pz 0.96989 4 3d0 0.61849 4 3d1- 2.51897 5 1s 0.34149 5 1s 3.03097
5 2pz 0.67799 5 2py 0.26733 5 2pz 3.37364 5 3d0 2.41753 5 3d1- -0.81391
34.1 0.00000 0.49227 1 1s 0.38852 1 1s 0.29440 1 1s -2.93712 1 1s -15.71006 1 1s -0.95715
1 2pz 0.67417 1 2py 6.67861 1 2pz 8.33842 1 2py -0.80679 1 2pz -0.54530
1 3d0 -0.70152 1 3d1- -0.36305 1 3d0 0.74138 1 3d2+ 0.83659 1 3d1- -0.60063
1 4f0 -0.33554 1 4f2+ -0.26990 1 4f0 1.15784 1 4f3- -0.63515 2 1s -2.80618
2 1s 2.07933 2 2py 0.29133 2 2pz -3.52091 2 2py 1.73606 2 2pz 2.35321
2 3d0 -0.31678 2 3d1- -0.36864 2 3d0 -0.46745 2 3d2+ -0.81076 2 3d1- 0.59621
3 1s 1.00272 3 2py -2.14113 3 2pz -1.08365 3 2py 0.59759 3 2pz -0.58001
3 3d1- 0.28474 3 3d2+ -0.74007 3 3d1- 1.14688 4 1s 3.81824 4 1s 14.86406
4 2pz 0.34543 4 2py 1.22360 4 2pz 1.46743 4 2py 0.78004 4 2pz 2.92700
4 3d0 0.25061 4 3d2+ -1.31464 5 1s 0.39543 5 1s -2.43764 5 2py -1.24287
5 2pz -0.96007 5 2py -0.55794 5 2pz -2.77835 5 3d0 -2.01428 5 3d2+ -0.93398
5 3d1- 1.85072
35.1 0.00000 0.51236 1 1s -0.78939 1 1s -5.35304 1 1s -1.00123 1 2py 0.51049 1 2pz 7.07422
1 2pz 0.54206 1 3d0 0.32266 1 3d1- 0.30319 1 3d0 3.44203 1 3d1- -1.69373
1 4f0 0.33057 1 4f1- -0.38838 2 1s 0.28936 2 1s -4.18143 2 1s 8.01765
2 2py -3.96309 2 2py -2.07587 2 2pz -3.02290 2 3d0 0.27762 2 3d2+ 0.28165
2 3d0 5.11222 2 3d2+ 1.40719 2 3d1- -1.49601 2 4f1- 0.48937 2 4f0 0.62706
3 1s -2.37978 3 1s -2.28032 3 2py 3.80605 3 2pz -2.24713 3 2py 1.44528
3 2pz 0.46317 3 3d0 0.31887 3 3d0 2.23644 3 3d2+ 1.26855 3 3d1- -1.17068
3 4f0 -0.31732 4 1s 2.39732 4 2py 0.46414 4 2pz -0.36420 4 2py 2.49488
4 2pz -1.29826 4 3d0 -2.12649 4 3d2+ -0.31382 4 3d1- 0.95060 5 1s 0.70420
5 2py -0.42169 5 2pz 1.26425 5 3d0 -0.66367
36.1 0.00000 0.52561 1 1s 1.53153 1 1s -1.04331 1 1s -2.32092 1 2pz -0.34415 1 2py 1.47209
1 2pz 0.64247 1 2py 5.47353 1 2pz -0.72588 1 2py -0.89082 1 2pz 0.58169
1 3d0 -0.49261 1 3d1- 0.84530 1 3d2+ -1.88643 1 3d1- 2.52412 1 4f1- 0.26471
1 4f1- 0.93654 1 4f3- 0.30617 1 4f2+ 0.38328 2 1s 0.27901 2 1s 2.97560
2 1s 14.99084 2 2pz -0.29997 2 2py 0.45320 2 2pz -1.00869 2 2py 1.50719
2 2pz -2.71448 2 3d2+ 0.93569 2 3d1- 2.01269 2 4f2+ -0.40743 3 1s -1.18265
3 1s -3.22777 3 2py -1.08380 3 2pz 0.52176 3 2py -0.85716 3 2pz 1.39023
3 3d2+ -0.28923 3 3d1- 1.04907 4 1s 1.27189 4 1s -1.55121 4 2py 1.10602
4 2py 2.56695 4 2pz -1.06874 4 3d0 -0.69889 4 3d2+ 0.87673 4 3d1- 1.73802
5 1s -0.78609 5 1s -9.51302 5 2py 1.56896 5 2pz -0.59628 5 2py 3.04471
5 2pz -1.52697 5 3d0 0.37076 5 3d2+ 1.27133 5 3d1- 1.09795
37.1 0.00000 0.53121 1 1s 0.32132 1 1s -2.15188 1 1s -9.29676 1 1s 2.32453 1 2py 0.25153
1 2py -1.58395 1 2pz 0.51391 1 2py -10.11108 1 2pz -2.49591 1 2py 1.22720
1 2pz -0.51076 1 3d2+ 0.56400 1 3d1- -0.40036 1 3d2+ -0.71011 1 3d1- 0.33829
1 4f0 0.32364 1 4f1- 0.71406 1 4f0 -0.68554 1 4f3- 0.98497 2 1s 5.50810
2 1s -14.25941 2 2py 1.79463 2 2pz 2.87246 2 2py -2.84580 2 2pz -0.77463
2 3d1- 0.27973 2 3d0 -2.60920 2 3d1- -1.38260 2 4f1- -0.25888 2 4f0 0.38651
3 1s 1.62910 3 2py 0.58042 3 2pz 2.86907 3 2py -0.63627 3 2pz 1.06380
3 3d0 -2.14411 3 3d2+ 1.09022 3 3d1- -0.73841 3 4f0 0.29531 4 1s 1.23680
4 1s -1.04233 4 2py 0.84663 4 2pz 1.16682 4 2py 0.73119 4 2pz 0.91883
4 3d0 0.30621 4 3d2+ 0.43817 4 3d1- 0.60568 5 1s -0.35698 5 1s 3.63993
5 1s 16.04380 5 2py -0.35085 5 2py -2.38797 5 2py -4.04804 5 2pz 2.53340
5 3d2+ -1.01171 5 3d1- -1.32429
38.1 0.00000 0.54987 1 1s 3.57024 1 2py -0.68149 1 2pz 1.00026 1 2py -5.20250 1 2pz 2.27730
1 2py -0.29750 1 2pz -0.63884 1 3d0 -0.28741 1 3d0 -3.90496 1 3d2+ -3.09228
1 3d1- -2.22637 1 4f1- 0.86435 1 4f0 -0.30387 1 4f2+ -0.39111 2 1s 5.09511
2 1s -16.57631 2 2pz 0.33691 2 2py 0.69653 2 2pz 6.62228 2 2py -1.27597
2 2pz 5.95045 2 3d0 -1.76997 2 3d2+ 1.70711 2 3d1- -2.92147 2 4f0 0.64053
2 4f3- 0.29854 2 4f2+ 0.52853 3 1s 0.36123 3 2py 4.43366 3 2pz 1.76459
3 2py 2.69228 3 2pz -1.10744 3 3d1- -0.37907 3 3d0 -0.32652 3 3d2+ 0.88300
3 3d1- -3.14335 3 4f1- 0.45165 4 1s 1.19402 4 1s 8.32533 4 2py 0.40188
4 2pz 0.90332 4 2py -1.07416 4 2pz 3.16367 4 3d0 2.00960 4 3d2+ 0.66251
5 1s 1.92616 5 2py -0.32437 5 2pz -0.71183 5 2py -1.67882 5 2pz -2.26192
5 3d2+ 0.46361 5 3d1- 1.42911
39.1 0.00000 0.56299 1 1s 0.27974 1 1s -2.71111 1 1s -8.47949 1 1s 2.41983 1 2py -0.27238
1 2py 0.73996 1 2pz 0.96794 1 2py 8.91381 1 2pz 15.05202 1 2py 0.28377
1 2pz -1.36783 1 3d0 0.29426 1 3d1- -0.83324 1 3d0 5.31839 1 3d2+ -0.76983
1 3d1- -2.49008 1 4f1- 1.09992 1 4f0 1.39849 1 4f3- -0.59733 2 1s -11.18607
2 1s 2.10048 2 2py -0.26339 2 2py -2.29810 2 2pz -3.50971 2 2py 1.10649
2 2pz 2.18375 2 3d0 4.22208 2 3d2+ 1.32446 2 4f1- 1.14873 3 1s -1.75245
3 1s -6.62967 3 2py -1.66698 3 2pz -1.82635 3 2py -0.92864 3 2pz 0.79773
3 3d0 1.51437 3 3d2+ -1.30254 3 3d1- 2.68842 3 4f1- -0.50517 3 4f2+ 0.40010
4 1s 3.20043 4 1s 17.73407 4 2pz 0.29267 4 2py 0.62331 4 2pz 0.54245
4 2py -0.51991 4 2pz 3.74566 4 3d2+ 0.40718 4 3d1- -0.71847 5 1s -0.47205
5 1s -2.42044 5 2pz 0.28629 5 2pz 3.00357 5 3d0 -1.70140 5 3d2+ 0.67693
5 3d1- -1.05835
40.1 0.00000 0.58052 1 1s 0.28104 1 1s -2.72936 1 1s -5.10069 1 1s -3.84061 1 2py 2.52205
1 2pz -0.91345 1 2py 13.63141 1 2pz -5.56850 1 2py -0.96429 1 2pz 0.38223
1 3d0 0.33833 1 3d2+ 0.73092 1 3d1- 1.36704 1 3d0 -5.55818 1 3d2+ -1.11600
1 3d1- 5.07533 1 4f0 0.62973 1 4f2+ 0.47669 1 4f1- 0.42130 1 4f3- -0.42590
1 4f2+ 0.38867 2 1s -0.60655 2 1s 16.08462 2 1s 11.11944 2 2py 0.37565
2 2py 0.85005 2 2pz -6.42331 2 2py 0.81397 2 2pz -2.95174 2 3d0 1.16050
2 3d0 -1.23483 2 3d2+ 1.34941 2 3d1- -0.90886 2 4f0 -0.89678 2 4f3- 0.30384
3 1s 3.15243 3 1s 0.93287 3 2py -0.54752 3 2pz 1.70644 3 2py 0.52639
3 2pz 1.11008 3 3d1- -0.31323 3 3d0 -2.50740 3 3d2+ -0.95146 3 3d1- -1.35502
3 4f1- 0.58055 3 4f0 0.37800 4 1s 0.75088 4 1s 4.25377 4 2py 1.05560
4 2py 2.66712 4 2pz -1.35601 4 3d2+ -0.71360 4 3d1- -1.32211 5 1s -0.64427
5 1s -17.01199 5 2py 2.53345 5 2pz -1.01783 5 3d0 -0.43640 5 3d1- -0.74809
41.1 0.00000 0.59622 1 1s -1.24241 1 1s -15.24705 1 1s -2.77004 1 2py 0.38809 1 2py -2.89455
1 2py -7.73450 1 2pz -5.05957 1 2py 0.63405 1 3d0 0.38729 1 3d2+ 0.89209
1 3d0 2.16516 1 3d2+ 1.33037 1 3d1- 3.87983 1 4f1- 0.31090 1 4f3- 0.34604
1 4f1- 0.82094 1 4f0 -0.47508 2 1s -2.88420 2 1s 11.29005 2 2pz -0.30798
2 2py -2.95979 2 2py -0.25295 2 2pz 2.55585 2 3d0 2.90242 2 3d2+ 1.31432
2 3d1- -0.39835 2 4f1- 0.48841 2 4f0 0.27731 3 1s -0.44327 3 1s 0.78621
3 1s -3.95178 3 2py 0.83140 3 2pz -3.69317 3 2py 1.45641 3 2pz -0.76439
3 3d0 0.29671 3 3d0 3.13937 3 3d1- 0.30990 3 4f0 -0.47258 4 1s -0.64992
4 1s -10.11868 4 2py 0.45164 4 2pz -0.62105 4 2py -1.46813 4 2pz -1.34580
4 3d0 -0.56730 4 3d2+ 0.26892 5 1s 5.98066 5 1s 18.21267 5 2py -0.57831
5 2py -3.22336 5 2pz -0.93406 5 2py -2.50448 5 2pz -1.77196 5 3d1- -0.50852
42.1 0.00000 0.62386 1 1s 1.41436 1 1s 9.45204 1 2py 0.30684 1 2pz 0.28116 1 2py -1.99534
1 2pz -2.19924 1 2py -8.82260 1 2pz -11.44595 1 2py 1.97469 1 2pz 2.23780
1 3d0 1.40226 1 3d2+ 0.66869 1 3d1- 1.46285 1 3d0 3.13612 1 3d1- 2.39375
1 4f2+ 0.42707 1 4f1- 0.71279 1 4f0 0.44779 2 1s 0.27817 2 1s 0.35811
2 1s -4.35098 2 2py -0.51783 2 2pz -4.39084 2 2py -2.82240 2 2pz -7.77015
2 3d0 -1.53003 2 3d2+ 2.12424 2 3d1- 2.20091 2 4f0 -1.26811 2 4f3- 0.38704
2 4f2+ -0.33356 3 1s 2.14676 3 1s 10.17680 3 2py -3.31915 3 2pz -0.49610
3 2py -2.15113 3 2pz -0.36353 3 3d0 -1.29697 3 3d2+ -2.23885 3 3d1- 0.48625
3 4f1- 0.27844 3 4f2+ 0.42024 4 1s -6.28279 4 1s -28.30940 4 2pz -0.55612
4 2py -1.72239 4 2pz -4.26825 4 2py -0.31534 4 2pz -5.30205 4 3d0 -0.91502
4 3d2+ -0.53415 4 3d1- 0.57086 5 1s 3.82951 5 1s 11.94312 5 2py -0.32465
5 2py -2.09835 5 2pz 0.72738 5 2py -3.34858 5 3d0 -1.93919 5 3d1- -0.44886
43.1 0.00000 0.65318 1 1s -1.58814 1 1s -9.37405 1 1s -3.55909 1 2py -1.15440 1 2pz -1.00580
1 2py -11.05327 1 2pz -2.09762 1 2py 0.25878 1 2pz 0.32351 1 3d0 -0.30569
1 3d2+ 0.68301 1 3d1- -0.75652 1 3d2+ 3.64855 1 3d1- -0.98747 1 4f1- -0.57458
1 4f0 0.28488 1 4f3- -2.23440 1 4f2+ 1.26641 2 1s 3.87023 2 1s -13.01253
2 2py 0.94731 2 2pz -3.43158 2 2py -1.94152 2 2pz -2.14054 2 3d0 -3.53756
2 3d2+ -3.60218 2 3d1- -2.44643 2 4f1- -1.19243 2 4f3- -0.66913 2 4f2+ 0.67683
3 1s 5.42663 3 1s 8.20821 3 2py -0.96297 3 2py -0.84362 3 2pz -0.33354
3 3d0 -1.47812 3 3d2+ 1.15869 4 1s 1.50713 4 1s -2.21643 4 2pz 0.47987
4 2py -0.87568 4 2pz -0.98747 4 3d2+ -1.05587 4 3d1- -0.66882 5 1s 0.29047
5 1s 3.01489 5 1s 15.44585 5 2py -0.33741 5 2py -1.55426 5 2pz 0.58781
5 2pz -0.64911 5 3d2+ 1.78358 5 3d1- 1.40330
44.1 0.00000 0.68094 1 1s 0.33015 1 1s -1.79564 1 1s -17.04321 1 1s -2.31600 1 2py 0.26651
1 2pz 1.81272 1 2pz 12.13529 1 2py 0.42540 1 2pz -0.54699 1 3d0 0.57486
1 3d2+ 1.79514 1 3d1- -1.09751 1 3d0 0.88225 1 3d2+ 2.70994 1 3d1- -8.04999
1 4f1- 0.32425 1 4f1- -0.64669 1 4f0 -1.00525 1 4f3- 0.53109 1 4f2+ 0.98619
2 1s -9.68441 2 2py 1.88653 2 2pz 0.66695 2 2py -1.73546 2 2pz 3.81360
2 3d0 1.02665 2 3d2+ -0.89710 2 3d1- 5.52880 2 4f1- 0.32025 2 4f0 -1.41786
2 4f2+ -0.55570 3 1s 0.31176 3 1s -5.10675 3 2py -1.35403 3 2pz 2.61540
3 2py 1.05907 3 2pz -0.46005 3 3d0 -1.37701 3 3d2+ -1.85082 3 3d1- -0.78533
3 4f1- 0.44976 3 4f2+ 0.31248 4 1s 0.29921 4 1s 5.41571 4 1s 19.59930
4 2pz 0.48565 4 2py 0.49278 4 2pz 2.11275 4 2py -1.81663 4 2pz 1.79699
4 3d0 -0.84811 4 3d2+ 1.52483 4 3d1- 0.25209 5 1s 6.18594 5 1s 8.26900
5 2py -0.47460 5 2py -1.78021 5 2pz 0.85343 5 2py -0.86258 5 2pz 0.39110
5 3d0 -0.69664 5 3d2+ -0.38773 5 3d1- 0.76747
45.1 0.00000 0.68839 1 1s -0.41480 1 1s -0.34329 1 1s 1.00355 1 1s 25.67140 1 1s 3.87503
1 2pz -0.27565 1 2py 0.99806 1 2pz 0.49380 1 2py -1.32793 1 2pz 8.38845
1 2py -1.21571 1 2pz 2.02032 1 3d2+ -1.42415 1 3d1- -0.45880 1 3d0 -0.56595
1 3d2+ -1.94743 1 3d1- -2.06424 1 4f1- -0.53648 1 4f2+ -0.29301 1 4f1- 0.62405
1 4f0 -1.89162 1 4f3- -0.95715 2 1s -4.95262 2 1s -19.18314 2 2pz -0.28295
2 2py -0.27479 2 2pz 0.53458 2 2py 1.19352 2 2pz 1.34326 2 2py -0.86270
2 2pz -2.74158 2 3d0 -0.44265 2 3d0 -1.82095 2 3d2+ -2.28560 2 3d1- -0.33561
2 4f0 -0.58646 2 4f2+ 0.44768 3 1s 1.42050 3 1s 9.71298 3 2py -1.75796
3 2pz 0.89173 3 2py -0.83605 3 2pz -1.39995 3 3d0 -1.49444 3 3d2+ -0.86506
3 4f0 0.26581 4 1s -1.81958 4 1s 1.42542 4 2py -0.74731 4 2pz -0.87133
4 2py 2.99517 4 2pz -1.78432 4 3d0 -1.68203 4 3d2+ -0.29790 4 3d1- 1.31460
5 1s -5.84844 5 1s -13.35272 5 2py 0.48090 5 2py 2.95791 5 2pz -1.31355
5 2py 1.45053 5 2pz -1.44493 5 3d0 -1.80092 5 3d2+ 0.32210 5 3d1- 0.57001
46.1 0.00000 0.72800 1 1s -1.06605 1 1s 9.59715 1 1s 0.74814 1 2py -0.89656 1 2pz -1.39727
1 2py -8.52876 1 2pz -4.35544 1 2py 1.51987 1 2pz 1.85110 1 3d0 1.11100
1 3d1- 0.71814 1 3d0 5.72007 1 3d2+ 1.40792 1 3d1- 1.99323 1 4f1- -0.33661
1 4f1- -1.83226 1 4f0 4.03002 1 4f3- 1.37516 1 4f2+ 5.38536 2 1s -3.30912
2 1s 5.02136 2 2py -2.93136 2 2pz -3.28537 2 2pz -3.30120 2 3d0 1.89281
2 3d2+ -0.74168 2 3d1- 0.87691 2 4f1- 0.91357 2 4f3- -0.28750 3 1s -2.85397
3 1s 0.61907 3 2py -0.59550 3 2pz -0.43304 3 2py -0.62621 3 2pz 0.28797
3 3d2+ -1.07176 3 3d1- 0.45401 4 1s -6.95188 4 1s -23.57781 4 2py -0.34099
4 2pz -0.38434 4 2py 1.92888 4 2pz -2.41987 4 2py -4.39144 4 2pz -1.62292
4 3d0 1.23685 4 3d2+ 2.40952 4 3d1- -1.13642 5 1s 1.53512 5 1s 13.64523
5 2pz 2.77992 5 2py -2.45539 5 2pz -4.91114 5 3d0 0.30805 5 3d2+ -0.61254
5 3d1- 3.59529
47.1 0.00000 0.75404 1 1s -6.45844 1 1s 1.26997 1 2py -0.94870 1 2pz -0.52108 1 2py -11.86730
1 2pz -0.60198 1 3d0 0.84108 1 3d0 8.40714 1 3d2+ 3.16696 1 3d1- 2.23207
1 4f1- 3.92408 1 4f0 1.90865 1 4f3- 1.09765 1 4f2+ -0.50568 2 1s 0.48117
2 1s 12.26792 2 2py -0.96672 2 2pz 4.30313 2 2pz 1.49882 2 3d0 0.28500
2 3d1- 0.33648 2 3d0 3.55012 2 3d2+ 1.03487 2 3d1- -1.07619 2 4f1- 0.91941
2 4f0 0.61538 3 1s -0.27128 3 1s 0.47916 3 1s -8.06293 3 1s -13.30138
3 2py 2.47706 3 2pz 2.95315 3 2py 1.46829 3 2pz 2.32871 3 3d0 0.89424
3 3d2+ 0.52338 3 4f0 -0.30347 4 1s -1.12717 4 1s -11.70991 4 2py -0.81334
4 2pz -1.32546 4 2py -1.60625 4 2pz 1.65595 4 3d0 1.50137 4 3d1- 1.11138
5 1s 0.26617 5 1s 4.57514 5 1s 18.86565 5 2py -0.31062 5 2py 1.40790
5 2pz -0.93063 5 2py -1.52417 5 3d0 -1.70191 5 3d2+ 0.46797 5 3d1- -0.75650
48.1 0.00000 0.76136 1 1s 1.65192 1 1s 1.75351 1 1s -1.34128 1 2pz 0.33100 1 2py 1.01450
1 2pz -0.29902 1 2py 14.92250 1 2pz -2.58869 1 3d0 -0.26078 1 3d1- 0.99320
1 3d0 -4.05479 1 3d2+ -2.56095 1 3d1- -1.19977 1 4f0 0.34087 1 4f1- 3.53586
1 4f0 -0.47166 1 4f3- -0.34027 1 4f2+ 1.84973 2 1s -0.57728 2 1s 12.26231
2 1s 5.68761 2 2py -0.25006 2 2py 0.89451 2 2pz 0.96076 2 2pz 0.25740
2 3d0 0.51000 2 3d1- 0.30789 2 3d0 0.56146 2 3d1- 2.09034 2 4f0 -0.63662
3 1s -2.53690 3 1s 0.55880 3 2pz 0.31149 3 2py 0.46044 3 2pz 2.23183
3 2py 0.87095 3 3d1- -0.28348 3 3d0 -1.59134 3 3d2+ -0.38151 3 3d1- -0.40419
3 4f0 0.26206 4 1s 0.81112 4 1s 4.95894 4 2py -0.47048 4 2pz -1.74328
4 2py 1.20056 4 2pz -0.37843 4 3d2+ 1.59078 4 3d1- 1.68167 5 1s -0.26433
5 1s -1.86748 5 1s -16.87594 5 2py 0.78767 5 2pz 1.76909 5 2py 0.57878
5 2pz -1.49982 5 3d0 -2.75473 5 3d2+ -0.58022 5 3d1- 1.61149
49.1 0.00000 0.79581 1 1s 0.25178 1 1s -8.96911 1 1s 1.91814 1 2pz 0.82281 1 2py 1.50388
1 2pz 12.75648 1 2py 0.37493 1 3d0 -0.38808 1 3d2+ -0.71440 1 3d1- -0.96105
1 3d0 -4.05818 1 3d2+ -1.70105 1 3d1- 0.61993 1 4f1- 0.27435 1 4f0 0.30486
1 4f1- 5.09846 1 4f0 3.35310 1 4f3- 2.55430 1 4f2+ -0.57661 2 1s 0.39701
2 1s -4.84953 2 1s -16.81348 2 2pz -0.25947 2 2py -4.45113 2 2pz -1.87659
2 2py -1.50162 2 2pz 2.70924 2 3d0 -0.29807 2 3d2+ 3.30698 2 3d1- -8.58701
2 4f1- 0.35221 2 4f0 0.84185 2 4f2+ 0.68788 3 1s -0.59187 3 1s 7.96858
3 1s 2.64135 3 2pz -0.33723 3 2py 0.30803 3 2pz -3.37825 3 2pz -1.24923
3 3d0 1.80118 3 3d2+ 1.82563 3 3d1- 1.32383 3 4f1- -0.35655 4 1s 0.37599
4 1s 6.30721 4 1s 16.17409 4 2pz 0.31951 4 2py 1.95344 4 2pz -2.78134
4 2py -0.54734 4 2pz 1.96822 4 3d0 2.11276 4 3d2+ 1.00045 4 3d1- -1.36121
5 1s 0.42822 5 2py 2.21934 5 2py -0.84614 5 2pz 0.77063 5 3d0 0.68436
5 3d2+ -0.77452 5 3d1- -0.47941
50.1 0.00000 0.85666 1 1s -1.74716 1 1s 2.20144 1 1s 1.61054 1 2py 0.46517 1 2pz 0.28714
1 2py 10.34089 1 2pz 18.30416 1 2py -1.02510 1 2pz -1.38645 1 3d0 -0.27707
1 3d2+ -0.68249 1 3d1- -1.23802 1 3d0 3.57694 1 3d2+ 1.27057 1 3d1- -5.57385
1 4f1- -0.36113 1 4f0 0.29284 1 4f1- -3.60081 1 4f0 4.12113 1 4f3- -2.97072
1 4f2+ 1.91038 2 1s -0.35289 2 1s -6.17189 2 1s 16.78577 2 2pz -0.26074
2 2pz 0.42387 2 2py -0.38683 2 2pz 2.71691 2 2py 3.60869 2 2pz 6.45760
2 3d0 0.30903 2 3d1- 0.51288 2 3d0 5.26292 2 3d2+ -2.79709 2 3d1- 4.90143
2 4f1- 0.35304 3 1s -0.25605 3 1s 0.87696 3 1s -13.37191 3 1s -19.53885
3 2pz 0.39800 3 2py 1.83834 3 2pz 5.14485 3 2py 1.20371 3 2pz 2.21324
3 3d0 -0.39011 3 3d1- -0.28310 3 3d0 0.35786 3 3d2+ -0.40919 3 3d1- 0.85316
3 4f1- -0.37296 4 1s 1.37156 4 1s 18.62917 4 2py 3.33379 4 2pz -0.61867
4 2py -0.62830 4 2pz 2.73513 4 3d2+ -0.99673 4 3d1- -1.52027 5 1s -0.26366
5 1s -4.50346 5 1s -7.09523 5 2py -1.14634 5 2pz 3.73324 5 2py 1.61269
5 2pz 1.56720 5 3d1- -0.25414 5 3d0 -0.29071 5 3d2+ 0.82408 5 3d1- 1.11585
51.1 0.00000 0.88711 1 1s 2.35345 1 1s -4.19262 1 1s -1.24358 1 2pz 2.07754 1 2py 8.62222
1 2pz -12.33345 1 2pz -0.52238 1 3d0 -1.43332 1 3d1- -1.05707 1 3d0 1.65582
1 3d2+ 1.37211 1 3d1- 5.21321 1 4f1- -0.47956 1 4f0 5.16730 1 4f3- -1.56982
1 4f2+ 3.66145 2 1s 0.61870 2 1s -0.87612 2 1s -4.54233 2 2py -6.92930
2 2pz -6.89440 2 2pz -0.34768 2 3d0 -0.69939 2 3d1- -0.36277 2 3d0 -8.77262
2 3d2+ -0.61623 2 3d1- -0.26791 2 4f1- -1.56524 2 4f0 0.95779 3 1s -0.31645
3 1s 10.80057 3 1s 10.14721 3 2pz 0.31283 3 2pz -0.55105 3 2py -4.49750
3 2pz -4.42245 3 2pz -1.75960 3 3d0 0.33165 3 3d1- 0.57215 3 3d2+ -1.04793
4 1s 4.48283 4 1s -2.34035 4 2pz 0.28299 4 2py 2.64994 4 2pz 3.25123
4 2py -1.01893 4 2pz 1.76884 4 3d0 1.93655 4 3d2+ -0.75254 4 3d1- -1.67774
5 1s -1.25349 5 1s -6.56718 5 2py 0.37048 5 2pz 3.51161 5 2py 0.66329
5 2pz -2.46260 5 3d0 -2.16728 5 3d2+ 0.32284 5 3d1- 1.44425
52.1 0.00000 0.92122 1 1s 0.27213 1 1s -6.18504 1 1s -1.51563 1 2py 0.34531 1 2pz -0.49922
1 2py 1.54707 1 2pz -4.78815 1 2py 3.90181 1 2pz -0.63581 1 2py 0.55074
1 2pz -0.33287 1 3d2+ -0.74181 1 3d0 -0.64898 1 3d2+ -2.33363 1 3d1- -4.77689
1 4f1- -0.36130 1 4f0 -0.37890 1 4f2+ -0.33265 1 4f0 -2.01322 1 4f2+ -1.41862
2 1s -0.87862 2 1s 3.70663 2 1s 3.64939 2 2py 7.93120 2 2pz -5.19562
2 2py 1.76182 2 2pz -3.43994 2 3d2+ -0.47871 2 3d1- -0.80029 2 3d0 2.54402
2 3d2+ -0.63576 2 3d1- -3.76522 2 4f1- 0.98107 2 4f0 0.59473 2 4f2+ 0.49996
3 1s 2.17756 3 2py 1.35445 3 2pz -0.73047 3 2py -1.32503 3 2pz 0.47521
3 3d0 -0.91902 3 3d1- 0.53610 3 4f1- -0.26690 3 4f0 0.48371 3 4f3- 0.42920
4 1s -2.23173 4 1s 2.18591 4 2py -4.23861 4 2py -0.59140 4 2pz 0.44912
4 3d2+ 0.65006 5 1s -2.78198 5 1s -5.24090 5 2pz 0.62328 5 2py -0.45806
5 2pz 2.36874 5 3d0 -0.36936 5 3d2+ -0.41132 5 3d1- -0.59426
53.1 0.00000 0.96596 1 1s 1.09093 1 1s -6.69845 1 1s 0.30494 1 2pz 0.30093 1 2py -1.12270
1 2py 0.46880 1 2pz 12.94333 1 2py -0.58417 1 3d0 -1.23623 1 3d2+ -0.34687
1 3d1- 0.37036 1 3d0 -0.47442 1 3d2+ -0.48272 1 3d1- -0.95958 1 4f1- 0.61519
1 4f0 -0.42863 1 4f2+ -0.47682 1 4f1- 1.94763 1 4f0 1.28544 1 4f3- 0.87551
1 4f2+ -1.33227 2 1s 0.45481 2 1s -0.41013 2 1s 2.43627 2 2py 0.30985
2 2py 2.33875 2 2pz 4.14896 2 2py 1.63855 2 2pz 4.83591 2 3d0 -0.28700
2 3d2+ 1.14372 2 3d1- -1.22865 2 4f1- 0.44056 2 4f0 0.68637 3 1s 0.34263
3 1s -4.21315 3 1s -7.60100 3 2py 1.54294 3 2pz 2.25925 3 2py 1.25886
3 3d0 0.53794 3 4f1- -0.47629 3 4f3- 0.81126 4 1s 0.26829 4 1s 4.10566
4 1s 10.23655 4 2py 0.27318 4 2pz -2.07109 4 2py -1.01535 4 2pz 0.80446
4 3d1- -0.78478 5 1s 1.22698 5 1s 0.26640 5 2py 0.65838 5 2pz -3.49284
5 2pz -2.51584 5 3d1- 0.28617 5 3d1- 1.28013
54.1 0.00000 0.98463 1 1s 1.84565 1 1s 5.53750 1 1s 0.91091 1 2pz 1.66603 1 2py 19.68034
1 2pz 14.02136 1 2py 0.63769 1 2pz -0.56617 1 3d0 1.72559 1 3d2+ 0.63578
1 3d1- -0.40739 1 3d0 -1.59779 1 3d2+ 0.31001 1 3d1- -2.36382 1 4f0 -0.82632
1 4f3- -0.32252 1 4f2+ -0.77778 1 4f1- -1.13695 1 4f0 -3.65416 1 4f3- -2.68712
1 4f2+ -3.53582 2 1s -6.66483 2 1s -3.20305 2 2pz 0.66741 2 2py -2.52487
2 2pz 2.00349 2 2py -0.46557 2 2pz 4.36874 2 3d0 -0.35651 2 3d1- 0.41154
2 3d0 1.48437 2 3d2+ -0.52218 2 3d1- 2.77543 2 4f1- -0.76732 2 4f0 -0.85563
3 1s 0.26076 3 1s 0.36804 3 1s -4.01172 3 2py -0.47843 3 2pz 0.37372
3 2py 0.88026 3 3d0 0.40242 3 3d2+ 0.32507 3 3d1- 0.54881 3 4f1- -0.38230
3 4f0 -0.33469 4 1s 2.09351 4 1s 18.44170 4 2pz 0.29358 4 2py -6.59806
4 2pz 2.36323 4 2py -1.80340 4 2pz 1.93361 4 3d0 0.37963 4 3d1- -0.33633
4 3d0 -0.75714 4 3d2+ -0.64319 4 3d1- -1.29404 5 1s -0.49400 5 1s -4.66849
5 1s -11.95602 5 2py 0.27319 5 2py -3.04306 5 2pz -5.24196 5 2pz -0.43050
5 3d1- 0.39893 5 3d0 -0.27771 5 3d2+ -0.59398 5 3d1- -0.27956
55.1 0.00000 1.02241 1 1s -2.37041 1 1s -1.38573 1 1s -1.62106 1 2py 0.29526 1 2py 3.57732
1 2pz 2.71642 1 2py 12.12475 1 2pz 7.92977 1 2pz -0.53271 1 3d0 0.85146
1 3d1- 0.26239 1 3d0 1.42927 1 3d2+ 0.29500 1 3d1- -1.16845 1 4f1- -2.21617
1 4f0 -0.33336 1 4f3- -1.28775 1 4f2+ -0.95225 2 1s 0.37135 2 1s -12.20297
2 1s 8.48567 2 2py -0.37929 2 2pz -0.42975 2 2py -4.70216 2 2pz -6.20471
2 2pz -2.66240 2 3d0 -0.28603 2 3d2+ 0.25550 2 3d1- -0.46515 2 3d0 5.70639
2 3d2+ 1.38987 2 3d1- 4.00438 2 4f1- 1.00831 2 4f0 -0.92276 2 4f3- 0.49593
3 1s -0.30233 3 1s 0.40880 3 1s 2.15267 3 2py -2.68316 3 2pz -5.89545
3 2py -0.90727 3 3d0 0.69686 3 3d2+ -0.28646 3 3d1- 0.52084 3 3d0 1.72568
3 3d2+ -1.04241 3 3d1- 1.34189 3 4f1- 0.33558 3 4f0 -0.44735 3 4f3- 0.90094
4 1s 2.16457 4 1s 10.13957 4 2pz 0.33107 4 2py 1.18716 4 2pz 2.65225
4 2py 1.79024 4 2pz 1.19138 4 3d0 0.25670 4 3d0 -0.34438 4 3d2+ -0.87996
4 3d1- 0.78751 5 1s -4.07891 5 1s -10.83295 5 2py 0.33644 5 2py 0.70253
5 2pz -0.28102 5 2py 2.01422 5 2pz 1.31615 5 3d0 1.04417 5 3d2+ 0.36072
56.1 0.00000 1.07013 1 1s -0.71790 1 1s 8.13163 1 1s 15.97043 1 1s 0.82256 1 2pz -0.27828
1 2py -3.69127 1 2pz 0.76410 1 2py -2.57398 1 2pz -9.10181 1 2py 1.44295
1 3d0 1.79011 1 3d1- -1.15023 1 3d0 1.57627 1 3d2+ 1.29081 1 3d1- -1.28106
1 4f1- -0.26744 1 4f0 0.78292 1 4f2+ 0.71187 1 4f1- -2.79251 1 4f0 1.48804
1 4f2+ 3.08468 2 1s 0.51366 2 1s -7.78399 2 1s -6.49640 2 2py 0.26098
2 2py -0.50802 2 2pz 0.41280 2 2py -7.43473 2 2pz 4.82469 2 2py -2.44301
2 3d2+ 0.38831 2 3d1- 1.00698 2 3d0 -0.45730 2 3d2+ 0.55916 2 3d1- 4.14748
2 4f1- -0.40164 2 4f3- -0.37734 2 4f2+ -0.69528 3 1s -1.31281 3 1s 3.22712
3 2py 0.65928 3 2pz -0.77618 3 2py -0.33808 3 2pz -0.55550 3 3d2+ -0.38203
3 3d1- -0.34047 3 4f3- 0.50548 4 1s -0.36345 4 1s -6.97742 4 1s -12.95686
4 2pz -0.63696 4 2py -0.50198 4 2pz -1.62734 4 2py -2.27738 4 2pz -1.34949
4 3d0 -0.26896 4 3d2+ 0.65216 4 3d1- -0.88577 5 1s 1.97897 5 1s 5.95136
5 2py -2.02113 5 2pz 6.61238 5 2py -1.67201 5 2pz 1.37321 5 3d1- -0.46151
5 3d2+ -0.68253
57.1 0.00000 1.07436 1 1s 0.25999 1 1s -0.35080 1 1s 6.34134 1 1s 6.29318 1 1s -0.29470
1 2py 0.51086 1 2py 7.75923 1 2pz 1.13290 1 2py 1.19567 1 2pz 1.17951
1 2py -1.58019 1 2pz -0.44467 1 3d0 -2.41854 1 3d2+ -1.54302 1 3d1- -0.29610
1 3d0 0.62530 1 3d1- 0.50749 1 4f1- 0.46851 1 4f1- 2.32209 1 4f0 1.59145
1 4f3- 1.86696 1 4f2+ 1.60054 2 1s 7.43058 2 1s 4.60763 2 2py 0.30407
2 2py 1.57950 2 2pz 3.85193 2 2py 1.41983 2 2pz 0.74473 2 3d0 0.45588
2 3d0 -1.02407 2 3d1- -3.53386 2 4f1- 0.47012 2 4f0 1.52358 2 4f3- -0.59308
2 4f2+ 0.43952 3 1s -3.55832 3 1s -4.12296 3 2py 3.55459 3 2pz 2.23418
3 2py 0.76628 3 2pz 0.72189 3 3d1- -0.35704 3 3d2+ 0.73283 3 3d1- -1.04094
3 4f3- -0.31057 4 1s 5.61159 4 1s 6.40655 4 2py 0.32428 4 2pz 0.37940
4 2py 2.26829 4 2pz 1.83077 4 2py 0.92609 4 2pz 1.47273 4 3d0 0.74860
4 3d2+ 0.90246 4 3d1- 0.33120 5 1s -0.31612 5 1s -9.82798 5 1s -14.48177
5 2py 1.02427 5 2py 11.88004 5 2pz 1.08933 5 2py 4.33552 5 3d0 0.36447
5 3d2+ 0.76371 5 3d2+ 1.53386
58.1 0.00000 1.08713 1 1s -0.37875 1 1s 0.48327 1 1s -8.27178 1 1s -11.67077 1 1s 1.91033
1 2pz 0.26724 1 2py 0.34622 1 2pz 5.39709 1 2py -2.35700 1 2pz 4.94110
1 2pz -1.37059 1 3d0 -0.75079 1 3d2+ -0.54057 1 3d1- -1.90257 1 3d0 2.57940
1 3d2+ 0.32976 1 3d1- -1.58046 1 4f1- -0.29995 1 4f0 0.46950 1 4f1- -2.52240
1 4f0 1.62325 1 4f3- 0.49833 1 4f2+ 2.37475 2 1s -3.80204 2 1s -1.45876
2 2pz 0.37068 2 2py -2.59248 2 2pz 5.63762 2 2py -0.38534 2 2pz 2.13413
2 3d0 0.32618 2 3d1- 0.47502 2 3d0 0.64654 2 3d2+ -0.65831 2 4f0 1.43596
2 4f3- -0.71248 2 4f2+ -0.36871 3 1s -5.01107 3 1s -5.58407 3 2py 3.72536
3 2pz 1.58203 3 2py 0.75144 3 2pz 1.03846 3 3d1- -0.29269 3 3d0 0.37262
3 3d2+ 0.87911 3 3d1- -0.68423 3 4f1- -0.41671 3 4f0 -0.25963 3 4f3- -0.27312
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4 2py 6.31028 4 2pz 7.41683 4 2py 0.85988 4 2pz 3.98112 4 3d0 0.31584
4 3d2+ -0.28329 4 3d1- 0.56524 4 3d0 0.95215 4 3d1- 0.51213 5 1s 0.32123
5 1s 0.63276 5 1s 6.06933 5 2py -2.16687 5 2pz 2.66093 5 2py -1.46423
5 2pz 1.33153 5 3d2+ -0.87189 5 3d1- 0.43811
59.1 0.00000 1.11577 1 1s -1.97373 1 1s 7.44040 1 1s 2.26427 1 2py 2.05480 1 2pz 1.32917
1 2py -1.48645 1 2pz -12.90646 1 2py -0.62088 1 2pz -0.59922 1 3d0 -0.64171
1 3d1- -1.22557 1 3d0 -4.35850 1 3d2+ -1.01897 1 3d1- 1.86713 1 4f1- -0.39675
1 4f0 -0.63643 1 4f3- -0.32646 1 4f2+ -0.30879 1 4f1- -0.30431 1 4f0 -2.03437
1 4f3- -0.43156 1 4f2+ -0.50540 2 1s -1.10246 2 1s 14.04803 2 1s -9.14095
2 2pz 0.59440 2 2py 7.62901 2 2pz 5.92004 2 2py 0.87763 2 2pz 2.85182
2 3d2+ -0.57144 2 3d1- 0.63262 2 3d0 -7.77496 2 3d2+ -1.56252 2 3d1- 1.07703
2 4f1- -0.54952 2 4f0 -1.32328 2 4f3- -0.33788 2 4f2+ 0.48923 3 1s -0.46408
3 2py 0.28311 3 2pz 0.28088 3 2py -1.73015 3 2pz 7.45641 3 3d0 -0.90267
3 3d1- -0.32409 3 3d0 -2.78664 3 3d2+ -0.60034 3 3d1- -1.54805 3 4f1- 0.82878
3 4f3- 0.47148 3 4f2+ -0.50069 4 1s 1.86454 4 1s -0.84195 4 2pz 0.32248
4 2py -1.22959 4 2pz 5.68299 4 2py -0.30434 4 2pz 1.84816 4 3d0 0.39323
4 3d0 1.81136 5 1s -2.70144 5 1s -3.90169 5 2py 0.38844 5 2pz 0.25588
5 2py 0.40143 5 2pz -0.44170 5 3d0 0.79820 5 3d1- -0.30021
60.1 0.00000 1.15811 1 1s -3.99103 1 1s 7.32378 1 1s -1.94031 1 2py 1.96853 1 2pz -4.50641
1 2py 0.26915 1 2pz -5.22631 1 2py 0.36235 1 2pz 1.54135 1 3d0 0.98568
1 3d2+ 0.68493 1 3d1- 2.75593 1 3d0 2.81572 1 3d2+ 3.08235 1 3d1- 5.15973
1 4f1- -0.42413 1 4f0 0.78703 1 4f2+ 0.99359 1 4f1- -1.43896 1 4f0 3.28034
1 4f3- -0.35324 1 4f2+ 3.45398 2 1s -0.66284 2 1s 10.05075 2 1s 7.46372
2 2pz -0.27625 2 2py 0.62340 2 2pz -14.97594 2 2pz -5.51464 2 3d0 1.14121
2 3d0 -1.59221 2 3d2+ -2.52570 2 3d1- 2.22187 2 4f1- 0.67457 2 4f0 -2.05536
2 4f3- -1.59979 2 4f2+ -0.41762 3 1s 1.57402 3 1s 2.19551 3 2py -7.19493
3 2pz 3.32539 3 2py -1.45162 3 2pz 1.16264 3 3d0 -0.40176 3 3d0 -2.94994
3 3d2+ -1.60250 3 3d1- 1.14222 3 4f1- 0.50135 3 4f0 0.57860 3 4f3- 0.32802
4 1s -7.88207 4 1s -17.14326 4 2pz -0.46363 4 2py 2.21121 4 2pz -4.37649
4 2pz -3.19918 4 3d0 -0.57688 4 3d2+ -0.63766 4 3d1- -1.00945 5 1s -0.68454
5 1s 2.23088 5 2pz 0.40184 5 2py 0.26514 5 2pz 1.72134 5 2py 0.36052
5 2pz -2.08887 5 3d2+ -0.27352 5 3d1- 1.25628
1.2 2.00000 -0.66855 1 2px 0.34868 2 2px 0.74331 3 2px 0.35655
2.2 2.00000 -0.38918 1 2px -0.38481 2 2px -0.25841 3 2px 0.83857
3.2 0.00000 0.02218 1 2px 0.43318 1 2px 0.68560 1 2px 1.11991 2 2px -0.43385 2 2px -0.67587
5 2px -0.28382
4.2 0.00000 0.07277 1 2px -0.43588 1 2px 2.02642 1 2px 2.78203 2 2px 0.28432 2 2px -0.26308
2 2px -0.96931 4 2px -0.28040 4 2px -1.09393 5 2px -0.36016 5 2px -1.69139
5 3d2- 0.31139
5.2 0.00000 0.12758 1 2px -0.68429 1 2px -0.62909 1 3d2- 1.31859 1 3d1+ 0.57393 2 2px 0.53499
2 2px 0.87723 3 2px -0.34300 4 2px 0.52336 4 2px 2.86897 4 3d1+ 0.45154
5 2px -0.39257 5 2px -2.34095 5 3d2- 0.40816
6.2 0.00000 0.15451 1 3d2- 0.86482 1 3d1+ -1.53384 2 2px 2.51886 2 3d1+ -0.96836 3 2px 0.68652
3 2px 0.39602 3 3d1+ -0.49283 4 2px -0.29589 4 2px -1.73422 4 3d2- -0.37290
5 2px -0.29048 5 2px -1.44857 5 3d2- 0.26304 5 3d1+ 0.26598
7.2 0.00000 0.19559 1 2px -0.51466 1 2px -0.32367 1 3d1+ -0.27743 1 3d2- -0.42227 1 3d1+ -0.79476
2 2px 2.06394 2 2px 4.39878 2 3d2- 0.95678 2 3d1+ 0.75573 3 2px -1.44301
3 2px -3.62637 3 3d2- 0.51068 3 3d1+ 1.24875 4 2px -0.38809 4 2px -2.09547
5 2px 1.52641
8.2 0.00000 0.20398 1 2px -0.38185 1 2px -0.40624 1 2px -5.75178 1 2px -3.56435 1 3d1+ -0.32304
1 4f3+ 0.27560 2 2px 0.53649 2 2px 1.79081 2 3d1+ -1.22711 3 2px 0.64624
3 2px 0.81109 3 3d2- -0.30478 3 3d1+ -0.51078 4 2px 0.51883 4 2px 2.79769
4 3d1+ 0.37563 5 2px 0.69200 5 2px 3.10544 5 3d2- -0.49102
9.2 0.00000 0.31585 1 2px 0.87264 1 3d2- -0.59153 1 4f1+ 0.40846 1 4f3+ 0.68685 1 4f2- -1.42899
2 2px -0.98001 2 2px -1.41515 2 3d1+ 0.90156 2 4f1+ 0.29795 3 2px -0.87618
3 3d2- 0.38390 3 3d1+ 0.30428 4 2px 0.66589 4 3d2- -1.52262 4 3d1+ 0.46811
5 2px 0.97122 5 2px 1.00238 5 3d1+ 1.48402
10.2 0.00000 0.33571 1 2px -0.91454 1 2px -0.38020 1 3d2- 0.45414 1 3d2- 2.77924 1 3d1+ 1.57514
1 4f3+ 0.26923 2 2px 0.46821 2 2px 0.27562 2 3d2- -0.36158 2 3d1+ -0.33733
2 4f1+ 0.26168 4 2px 1.06804 4 2px 3.42319 4 3d1+ 0.87316 5 2px -0.63102
5 2px -2.71165 5 3d2- 0.83327
11.2 0.00000 0.37857 1 2px 1.09649 1 2px 0.68092 1 3d2- 0.39480 1 3d1+ -0.52972 1 3d2- 2.37970
1 3d1+ -1.01523 1 4f1+ 1.32024 1 4f3+ 0.71415 1 4f2- 0.33579 2 2px 0.56068
2 2px 0.70188 2 3d2- -0.71892 2 3d1+ -2.29233 2 4f2- -0.32615 3 2px 1.29728
3 2px 0.26100 3 3d2- -0.41896 3 3d1+ -0.30335 4 2px -0.97095 4 2px -0.86611
4 3d2- -1.89753 4 3d1+ 0.47484 5 2px -2.04287 5 3d2- 1.45762 5 3d1+ -0.54991
12.2 0.00000 0.41698 1 2px -2.42562 1 2px -0.71561 1 3d1+ 0.43523 1 3d2- 0.59546 1 3d1+ 2.00008
1 4f1+ 1.05521 1 4f3+ 0.77671 1 4f2- 0.88254 2 2px -0.63674 2 2px -2.25820
2 3d2- -1.15238 3 2px 1.13227 3 3d1+ 0.26393 4 2px 3.34576 4 3d1+ 2.45415
5 2px 0.81524 5 2px 0.45835 5 3d1+ -1.86299
13.2 0.00000 0.47826 1 2px -0.61602 1 2px 0.80503 1 2px 9.47573 1 2px 2.40023 1 3d2- -0.30374
1 3d1+ 0.61582 1 3d2- 0.71996 1 3d1+ -0.83087 2 2px -2.00384 2 2px -2.44489
2 3d1+ 0.25676 2 3d2- -0.97409 2 3d1+ 1.89792 2 4f1+ -0.31144 2 4f2- 0.43029
3 2px -0.31226 3 2px 0.56584 4 2px -0.75505 4 2px -2.52231 4 3d2- -0.84736
5 2px -1.04059 5 2px -3.68798 5 3d2- 0.97217 5 3d1+ 0.31606
14.2 0.00000 0.47900 1 2px 0.47539 1 2px 6.17889 1 2px 1.42234 1 3d2- -3.59675 1 3d1+ 3.30575
1 4f1+ -0.57433 1 4f3+ -1.10847 2 2px -1.20112 2 2px -2.66472 2 3d2- 0.53562
2 3d1+ 2.15496 3 2px -1.36291 3 3d2- 0.45240 3 3d1+ 0.65831 4 2px -0.32739
4 3d2- 2.07986 4 3d1+ -1.36010 5 2px -1.12834 5 2px -1.56300 5 3d2- 1.76238
5 3d1+ -0.69252
15.2 0.00000 0.48753 1 2px -0.26938 1 2px -2.48493 1 2px -0.65267 1 3d2- 0.32718 1 3d2- -1.51520
1 3d1+ -3.47958 1 4f1+ -1.26421 1 4f3+ -0.86168 1 4f2- -1.07565 2 2px 1.29376
2 2px 1.29643 2 3d2- 2.02360 2 3d1+ 1.16420 2 4f1+ -0.30427 2 4f3+ -0.33947
3 2px -0.53006 3 3d2- 0.34453 4 2px 1.11547 4 2px 0.94526 4 3d2- 1.73393
4 3d1+ 1.10708 5 2px -0.71925 5 3d2- 0.72593 5 3d1+ 2.60925
16.2 0.00000 0.53523 1 2px -0.41853 1 2px 2.89730 1 2px 0.48668 1 3d1+ -0.33679 1 3d2- -0.76663
1 3d1+ 0.62998 1 4f1+ 0.70969 1 4f2- 0.56499 2 2px 4.82126 2 2px 2.30852
2 3d2- 1.42712 2 3d1+ 3.08393 2 4f1+ 0.74387 2 4f2- 0.40450 3 2px -0.29296
3 2px -5.03026 3 2px -2.75904 3 3d2- 2.30138 3 3d1+ 3.41516 3 4f1+ -0.46751
3 4f2- -0.47077 4 2px -0.95900 4 2px -1.77707 4 3d2- -0.38588 4 3d1+ -0.25362
5 3d1+ -1.05400
17.2 0.00000 0.55090 1 2px 0.26576 1 2px 0.27683 1 3d2- -1.15044 1 3d1+ -0.65840 1 4f1+ -0.92604
1 4f3+ 0.55667 2 2px 1.82302 2 2px 0.89519 2 3d2- 2.28891 2 3d1+ 1.41226
2 4f1+ -0.38124 2 4f3+ -0.47585 2 4f2- 0.48756 3 2px -1.71590 3 2px -0.78440
3 3d2- -0.87042 3 3d1+ 1.44981 3 4f1+ -0.31602 4 2px 0.40531 4 2px -0.57499
4 3d1+ -0.53783 5 2px 0.31821 5 2px 0.27311 5 3d2- 0.88868 5 3d1+ 0.50881
18.2 0.00000 0.56349 1 2px -0.44632 1 2px -0.99891 1 2px -0.39445 1 3d2- 0.36944 1 3d1+ -0.32033
1 3d2- -0.95527 1 3d1+ 0.53121 1 4f1+ -0.65872 1 4f3+ 0.38983 1 4f2- 0.78879
2 2px 0.47881 2 2px 0.61282 2 3d2- 0.75718 2 3d1+ -1.51575 3 2px 0.90958
3 2px 0.98904 3 3d2- 0.28106 3 3d1+ -1.36201 4 3d2- 0.65457 4 3d1+ -0.61472
5 2px -0.71984 5 3d2- 1.17897 5 3d1+ -1.64466
19.2 0.00000 0.68272 1 3d2- -0.36718 1 3d2- -1.35469 1 3d1+ -1.32709 1 4f1+ 1.86689 1 4f2- -0.61537
2 2px -2.22657 2 2px -0.73975 2 3d2- 1.28808 2 4f1+ -0.40589 3 2px 0.36911
3 3d2- -1.07951 3 4f1+ -0.32110 4 2px -0.95417 4 3d2- -0.57705 4 3d1+ 1.74956
5 2px 0.85140 5 2px 1.13080 5 3d1+ 0.77988
20.2 0.00000 0.68446 1 2px -0.31931 1 2px 0.69183 1 3d1+ 0.60302 1 3d2- 0.76671 1 3d1+ 0.59896
1 4f1+ 0.90699 1 4f3+ 3.04087 1 4f2- -2.25823 2 2px -0.57076 2 2px -1.05152
2 3d2- -2.07103 2 3d1+ 1.54084 2 4f1+ 1.14541 2 4f2- 0.37107 3 2px -1.52778
3 2px 0.38853 3 3d2- 1.63920 3 3d1+ -0.46519 3 4f1+ 0.37108 3 4f2- -0.26798
4 2px 1.90205 4 2px 0.61399 4 3d2- -2.20406 4 3d1+ 0.54376 5 2px 2.37101
5 2px -0.73233 5 3d2- 1.33608 5 3d1+ 0.61212
21.2 0.00000 0.71300 1 2px 0.78234 1 3d2- -0.45887 1 3d1+ -0.25671 1 3d2- -4.21322 1 3d1+ -2.20403
1 4f1+ -2.11230 1 4f3+ -1.71384 1 4f2- -2.81599 2 2px -1.12777 2 2px 0.32598
2 3d2- 3.18239 2 3d1+ 2.05918 2 4f1+ -0.43910 2 4f3+ -0.62131 3 2px -0.63496
3 2px -0.39063 4 2px -0.27103 4 2px -2.72802 4 3d1+ -1.96336 5 2px 0.90671
5 2px 2.68963 5 3d2- -1.34206 5 3d1+ 2.05570
22.2 0.00000 0.73948 1 2px 0.69833 1 3d2- -0.27975 1 3d2- -1.01598 1 3d1+ -0.42455 1 4f1+ 0.28883
1 4f3+ 1.35652 1 4f2- 2.95093 2 2px 2.08458 2 2px -0.47591 2 3d2- -2.39857
2 3d1+ 1.14195 2 4f3+ 0.31933 3 2px -0.29544 3 2px 0.32456 3 3d2- 1.20028
3 3d1+ -0.35091 3 4f2- -0.29702 4 2px -2.27307 4 2px -1.30400 5 2px 2.06390
5 2px 0.58835 5 3d1+ -2.36806
23.2 0.00000 0.84094 1 2px -0.26475 1 2px 3.09416 1 2px 0.70183 1 3d1+ -0.51533 1 3d2- 2.76264
1 4f1+ 3.93827 1 4f3+ 2.52211 1 4f2- 0.63517 2 2px -1.03873 2 3d2- -2.70963
2 3d1+ -4.94109 3 2px 2.19282 3 3d2- -1.27423 3 3d1+ 0.30574 4 2px -3.23948
4 2px -0.93696 4 3d2- -2.25369 4 3d1+ 0.79284 5 2px 0.57374 5 2px -1.42266
5 3d2- 1.29298 5 3d1+ -0.29743
24.2 0.00000 0.88639 1 2px -0.26748 1 2px -1.09180 1 2px -5.68103 1 2px -1.19133 1 3d1+ 0.33533
1 3d2- -0.47933 1 3d1+ 3.61333 1 4f2- -0.32874 1 4f1+ 1.79321 1 4f3+ 1.77505
1 4f2- 0.91118 2 2px 0.27087 2 2px -1.63086 2 2px -0.77421 2 3d1+ 0.25765
2 3d2- -1.61504 2 3d1+ -1.61084 2 4f1+ 0.58964 2 4f2- 0.34968 3 2px -0.36720
3 2px 0.38735 3 3d2- -0.56105 3 4f1+ 0.36054 3 4f2- 0.25011 4 2px 1.64577
4 2px 2.96165 4 3d2- 0.39779 4 3d1+ 1.33572 5 2px 3.76743 5 2px 2.10729
5 3d2- -0.51821 5 3d1+ -1.36939
25.2 0.00000 0.98232 1 2px -0.33341 1 3d2- 0.73333 1 3d1+ -1.42750 1 4f1+ 0.27420 1 4f3+ 0.57132
1 4f2- 0.75732 2 2px 1.52549 2 2px 0.45056 2 3d2- -1.06915 2 3d1+ -0.69807
3 2px 0.52922 3 4f1+ -0.39099 3 4f3+ 1.23211 3 4f2- 0.25142 4 2px -1.09309
4 2px -0.57783 5 2px 0.70019 5 3d1+ 0.43812
26.2 0.00000 1.05740 1 2px -0.41093 1 2px -2.10170 1 2px -12.45315 1 2px -1.61648 1 3d2- 0.59205
1 3d1+ -1.18779 1 3d2- 2.02441 1 3d1+ -2.90872 1 4f1+ -0.33111 1 4f2- 0.39383
1 4f1+ -0.53278 1 4f3+ 1.23064 1 4f2- -0.29621 2 2px -0.34474 2 2px -0.31097
2 2px 7.21443 2 2px 3.32023 2 3d2- 0.41922 2 3d1+ -0.52209 2 3d2- 1.05738
2 3d1+ -3.69458 2 4f1+ -0.30752 2 4f2- -0.69703 3 2px 1.90193 3 2px -0.45556
3 4f1+ -0.28748 3 4f2- -0.29434 4 2px 2.24491 4 2px 1.31121 4 3d2- -0.52736
4 3d1+ 0.74523 5 2px 2.66698 5 2px 2.00426 5 3d2- -0.89392 5 3d1+ 0.60479
27.2 0.00000 1.06255 1 2px 1.01287 1 2px 1.92567 1 3d1+ 1.02324 1 3d2- 0.61820 1 3d1+ -0.56205
1 4f1+ -0.42809 1 4f3+ -1.39986 1 4f2- 0.32305 2 2px -2.98462 2 2px -0.83587
2 3d2- -1.02351 2 3d1+ 2.33257 2 4f1+ -0.61067 2 4f3+ 0.89629 3 2px 0.39306
3 2px 0.45825 3 3d1+ -1.04985 3 4f1+ 1.24472 3 4f2- 0.64176 4 2px 0.91335
4 2px 0.50054 4 3d2- 0.55987 4 3d1+ 0.73994 5 2px -1.82987 5 2px -0.68953
5 3d2- -0.32695 5 3d1+ 0.50545
28.2 0.00000 1.11607 1 2px 2.34711 1 2px -0.79341 1 3d2- -1.43805 1 3d1+ 2.16456 1 3d1+ -0.59156
1 4f2- -0.41727 1 4f1+ -1.28064 1 4f3+ 0.93878 1 4f2- -1.78530 2 2px -4.25060
2 2px -1.36301 2 3d2- -0.27731 2 3d1+ 0.52277 2 3d1+ 2.40007 2 4f1+ -2.09390
2 4f3+ -0.38639 2 4f2- 1.98166 3 2px 0.97662 3 2px 0.51734 3 3d2- -1.06583
3 4f1+ -0.30701 3 4f3+ -0.73980 4 2px 3.59716 4 2px 0.48964 4 3d2- -0.34578
4 3d1+ 0.29994 5 2px 1.71762 5 3d1+ 1.07155
29.2 0.00000 1.14348 1 2px 0.68851 1 2px 0.91301 1 3d2- -1.71352 1 3d1+ 0.45937 1 3d2- 1.65806
1 3d1+ 0.90971 1 4f1+ 0.37602 1 4f3+ 0.25363 1 4f1+ 3.50174 1 4f3+ 2.62355
1 4f2- 2.12151 2 2px -0.44155 2 2px -0.38497 2 3d2- -0.25753 2 3d1+ 0.27192
2 3d2- -4.46135 2 3d1+ -0.26373 2 4f1+ 1.00232 2 4f3+ 1.74504 2 4f2- 1.05484
3 2px -1.63176 3 3d2- 0.67710 3 3d1+ 0.49669 3 4f2- -0.31066 4 2px -3.46903
4 2px -0.51621 4 3d2- -1.80215 4 3d1+ 0.92042 5 2px 4.72385 5 2px 0.45857
5 3d2- -0.25424 5 3d2- -0.64065 5 3d1+ -1.61529
30.2 0.00000 1.18639 1 2px -2.69484 1 3d1+ 0.46404 1 3d2- 0.79251 1 3d1+ -0.43307 1 4f1+ -0.97961
1 4f2- -0.57082 2 2px -4.10407 2 2px -1.20241 2 3d2- -3.86531 2 3d1+ -2.52412
2 4f3+ 1.29959 2 4f2- -1.91824 3 2px -0.36261 3 2px 6.92182 3 2px 1.32543
3 3d1+ -0.46644 3 3d2- 1.25950 3 3d1+ -3.47801 3 4f1+ 1.17862 3 4f3+ 0.88835
3 4f2- -1.26426 4 2px 1.27647 4 2px 0.40955 5 2px 0.63452 5 3d2- -0.33437
31.2 0.00000 1.20161 1 2px -1.40624 1 2px 1.60307 1 3d1+ 0.89755 1 3d2- -2.16705 1 4f3+ 0.28603
1 4f1+ -1.35392 1 4f2- -2.35648 2 2px -0.30461 2 2px 6.18621 2 2px 0.50385
2 3d2- 0.32060 2 3d1+ 0.34084 2 3d2- 1.37014 2 3d1+ 6.87727 2 4f1+ 2.11994
2 4f3+ -0.46460 2 4f2- 0.38798 3 2px 0.34342 3 2px -8.71508 3 2px -1.20452
3 3d2- 0.27984 3 3d1+ 0.46343 3 3d2- 4.07676 3 3d1+ 2.15268 3 4f1+ 0.47272
3 4f3+ 1.05681 3 4f2- -1.70340 4 2px 2.29817 4 2px -0.56339 4 3d1+ -0.50588
5 2px 0.62964 5 2px 0.45538 5 3d1+ 0.96160
32.2 0.00000 1.26265 1 2px -1.37712 1 2px -2.16539 1 2px -0.47373 1 3d2- -1.15755 1 3d1+ 1.31360
1 3d2- -0.52729 1 3d1+ 0.42077 1 4f1+ 0.87088 1 4f3+ 0.43619 1 4f2- -1.84204
2 2px -5.50143 2 2px -0.73894 2 3d2- 0.68301 2 3d1+ -2.11125 2 4f3+ -1.03306
2 4f2- -0.68295 3 2px -0.31288 3 2px 3.04086 3 2px 0.72189 3 3d2- -2.01657
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4 3d1+ 0.77683 5 2px 2.00376 5 2px 0.95168 5 3d2- -0.27129 5 3d1+ 1.15369
33.2 0.00000 1.31961 1 2px 0.94150 1 3d2- -1.74039 1 3d1+ -1.94922 1 3d2- -2.37396 1 3d1+ -1.40463
1 4f1+ -0.82731 1 4f3+ -0.40768 1 4f2- -0.59972 2 2px -1.08775 2 3d1+ -0.37847
2 3d2- 1.68224 2 3d1+ 1.78418 2 4f3+ -0.87281 2 4f2- 0.29506 3 2px -0.33493
3 2px 0.34254 3 2px 0.34501 3 3d2- -0.41534 3 3d1+ -1.54216 3 4f1+ 1.35742
3 4f2- 0.51857 4 2px -2.51900 4 2px -1.54040 4 3d1+ -1.13684 5 2px 1.38815
5 2px 1.23905 5 3d2- -0.45885 5 3d1+ 0.45246
34.2 0.00000 1.37139 1 2px 0.61657 1 3d2- 2.03628 1 3d1+ 1.38671 1 3d2- 2.05911 1 3d1+ 1.47021
1 4f1+ 0.85623 1 4f3+ 2.22197 1 4f2- 0.29504 2 2px -0.32214 2 2px -0.48863
2 3d2- -3.44279 2 4f1+ 2.45402 2 4f3+ 0.94851 2 4f2- 1.81518 3 2px -0.29872
3 2px -0.63702 3 2px 0.70230 3 3d2- 0.94961 3 3d1+ -1.65767 3 4f1+ 1.12538
4 2px 1.17985 4 2px 0.94609 4 3d2- -0.53711 4 3d1+ 0.37034 5 2px -1.62089
5 3d2- 1.16756 5 3d1+ -0.80107
35.2 0.00000 1.48814 1 2px 0.28643 1 3d2- -1.10938 1 3d1+ -0.42422 1 3d2- 1.23346 1 3d1+ 1.25824
1 4f1+ 0.48361 1 4f3+ 0.53025 1 4f2- 0.38185 1 4f1+ 1.63320 1 4f3+ 1.11974
1 4f2- 0.99469 2 2px -0.50868 2 3d2- 0.76996 2 3d1+ 0.31193 2 3d2- -2.26720
2 3d1+ -2.72518 2 4f1+ 0.28469 2 4f3+ 0.40804 2 4f2- 0.49197 3 2px 0.95682
3 2px -0.38980 3 3d1+ -0.69339 3 3d2- -0.83276 3 3d1+ 1.04877 3 4f1+ -0.71434
3 4f3+ -0.25849 3 4f2- 0.48269 4 2px -2.24005 4 3d2- -0.73872 5 2px 2.64063
5 2px 0.49055 5 3d2- -0.60634 5 3d1+ -0.63673
36.2 0.00000 1.59043 1 2px -0.99697 1 2px -0.32363 1 2px 0.64298 1 3d2- 1.88620 1 3d1+ -0.50912
1 3d2- 0.41288 1 3d1+ 1.17787 1 4f1+ -0.41001 1 4f3+ 0.30510 1 4f2- 1.04104
2 2px 2.94939 2 3d2- 0.64847 2 3d1+ -0.86383 2 3d2- -1.36875 2 3d1+ 2.07515
2 4f1+ 1.65974 2 4f3+ 0.67572 2 4f2- 0.48485 3 2px -2.65152 3 3d2- 0.87271
3 3d2- 1.05003 3 4f1+ 0.62960 3 4f3+ 0.27965 3 4f2- -0.29906 4 2px 0.40143
4 2px 0.88488 4 3d1+ 0.25992 4 3d2- 0.44520 5 2px -0.93748 5 3d2- 0.33959
5 3d1+ -0.66007
37.2 0.00000 1.73215 1 2px -3.72767 1 2px -0.60038 1 3d2- -0.86147 1 3d1+ 0.59135 1 3d2- -2.48966
1 3d1+ -0.29286 1 4f1+ -0.52030 1 4f3+ 1.26074 1 4f2- -0.65550 1 4f1+ -1.47579
1 4f3+ -0.58084 2 2px 0.58193 2 3d2- 1.97240 2 3d1+ 3.76569 2 4f1+ -0.86685
2 4f3+ -0.80318 2 4f2- 1.55234 3 2px -2.35898 3 3d2- -0.78994 3 3d1+ 0.84319
3 3d2- 0.29374 3 4f3+ -0.49774 4 2px 0.28982 4 2px 2.44732 4 2px 0.55008
4 3d2- 0.26003 4 3d1+ 0.29603 4 3d2- 1.05333 5 2px 2.51021 5 2px 1.79857
5 3d2- -0.45850 5 3d2- -0.83487
38.2 0.00000 1.75053 1 2px -0.53832 1 2px 1.28744 1 2px 2.34615 1 2px 0.33554 1 3d2- 0.54088
1 3d1+ -1.07438 1 3d2- -0.45711 1 3d1+ -0.69581 1 4f1+ -0.72152 1 4f3+ 0.36829
1 4f2- 1.25185 1 4f2- -1.23626 2 2px 0.30053 2 2px 0.80870 2 3d1+ -0.66929
2 3d2- 0.45313 2 3d1+ 1.73251 2 4f2- 0.80250 3 2px -1.38938 3 3d1+ 0.31039
4 2px -0.83449 4 2px -0.84670 4 3d2- -0.69875 4 3d1+ -0.30427 5 2px -0.27231
5 3d1+ 0.37404 5 3d1+ 0.66086
39.2 0.00000 1.80211 1 2px -0.49665 1 2px 0.89697 1 2px 2.32707 1 3d2- 0.42786 1 3d1+ -1.06079
1 3d2- -0.62647 1 3d1+ -0.39904 1 4f1+ 1.07482 1 4f2- 0.58500 1 4f1+ -0.85394
1 4f3+ -0.50771 1 4f2- 0.42118 2 2px 2.83633 2 3d1+ -0.70697 2 3d2- 0.28696
2 3d1+ 1.34897 2 4f1+ 1.08950 2 4f3+ 0.29914 3 2px -1.95394 3 3d1+ 0.26567
3 3d2- 0.97966 4 2px -2.42284 4 2px -1.17619 4 3d1+ -0.55597 4 3d1+ -1.00476
5 2px -0.53313 5 3d1+ 0.34852 5 3d1+ -0.40394
40.2 0.00000 1.89831 1 2px 0.67037 1 2px 0.30193 1 2px -2.43318 1 2px -4.36651 1 2px -0.67547
1 3d2- -0.30021 1 3d1+ 1.38374 1 3d1+ 1.29351 1 4f3+ 1.01220 1 4f2- -0.33093
1 4f1+ -0.26034 1 4f3+ 0.52069 1 4f2- -0.92103 2 2px -0.53694 2 3d2- -0.90388
2 3d1+ 0.30845 2 3d2- -1.06018 2 3d1+ 0.88038 2 4f1+ 1.70240 2 4f3+ 0.61393
2 4f2- 0.25982 3 2px -0.67887 3 3d2- 0.81902 3 3d1+ -0.43304 3 3d2- 0.84791
3 3d1+ -0.64958 3 4f1+ 0.78137 3 4f3+ 0.41688 3 4f2- -0.37768 4 2px -0.49785
4 2px 3.26565 4 2px 1.56153 4 3d2- 0.42641 4 3d1+ 0.47490 5 2px 2.92106
5 2px 1.14324 5 3d2- -0.45285 5 3d1+ 0.33575 5 3d2- -0.77151
41.2 0.00000 2.12297 1 2px -0.35141 1 2px 1.87323 1 2px 3.13146 1 2px 0.39243 1 3d2- 0.67455
1 3d1+ 0.65724 1 3d1+ -0.49265 1 4f1+ -1.12318 1 4f3+ -0.88855 1 4f3+ -0.70644
2 2px 0.25353 2 2px -5.12021 2 2px -1.00957 2 3d2- -0.36346 2 3d1+ -0.80868
2 3d2- -0.72749 2 3d1+ -0.38633 2 4f1+ -0.64928 2 4f2- -0.49564 3 2px 3.87465
3 2px 0.68717 3 3d2- -0.61320 3 3d1+ -1.23051 3 3d2- -0.68645 3 3d1+ -1.60382
3 4f1+ 0.75501 3 4f2- 0.44448 4 2px 0.97908 4 2px -0.96119 4 2px -0.40709
4 3d2- 0.68360 4 3d1+ -0.69446 5 2px -0.50845 5 2px -2.33513 5 2px -0.68967
5 3d2- 0.41611 5 3d2- 0.38327
42.2 0.00000 2.15803 1 2px 0.87885 1 2px 4.57283 1 2px 0.48475 1 3d2- -0.25447 1 3d2- -0.51513
1 3d1+ -0.75748 1 4f1+ -0.45824 1 4f3+ 0.40084 1 4f2- 0.62229 1 4f1+ -1.57721
1 4f3+ -1.97705 1 4f2- -1.06749 2 2px 1.37079 2 3d2- 0.28290 2 3d2- 2.45179
2 3d1+ 3.96257 2 4f3+ -0.68297 2 4f2- 0.51333 3 2px -3.39084 3 2px -0.37498
3 3d1+ 0.58066 3 3d2- 0.75333 3 3d1+ 0.48129 4 2px -0.81871 4 3d2- 0.62332
4 3d1+ -0.37359 4 3d2- 0.40037 4 3d1+ -0.62670 5 2px 1.67612 5 2px -4.37212
5 2px -1.00277 5 3d2- 0.73332 5 3d1+ -0.33880 5 3d1+ 0.84978
43.2 0.00000 2.17679 1 2px -0.28676 1 2px 2.83243 1 2px 0.32311 1 3d1+ 0.50423 1 3d2- 0.25856
1 3d1+ 0.34851 1 4f1+ 0.57395 1 4f3+ 0.83298 1 4f2- 0.74015 1 4f1+ 2.47297
1 4f3+ 1.70669 1 4f2- 1.29224 2 2px 2.99559 2 3d1+ 0.41038 2 3d2- -2.80181
2 3d1+ 0.62446 2 4f1+ 2.71511 2 4f3+ 1.02036 2 4f2- 1.01980 3 2px -4.18258
3 2px -0.42600 3 3d2- 1.00714 3 3d1+ 0.51905 3 3d2- 1.31277 3 3d1+ 0.99101
3 4f3+ 0.46794 3 4f2- -0.49124 4 2px 1.15164 4 2px -4.67484 4 2px -1.06062
4 3d2- -0.48782 4 3d1+ -0.61715 4 3d2- -1.02717 5 2px -0.26736 5 2px 2.94562
5 3d2- -0.34904 5 3d1+ -0.92084 5 3d1+ -0.73914
44.2 0.00000 2.26789 1 2px -1.27305 1 2px -0.90024 1 2px 7.81444 1 2px 6.09299 1 2px 0.69038
1 3d2- -3.80630 1 3d1+ 4.58731 1 3d2- -0.82619 1 3d1+ 1.33597 1 4f1+ 1.46540
1 4f2- -1.67553 2 2px -0.39208 2 2px -0.79801 2 2px -10.98654 2 2px -2.34459
2 3d2- -2.28740 2 3d1+ 2.91733 2 3d2- -2.48817 2 3d1+ 2.78426 2 4f1+ -0.46435
2 4f2- 0.48967 2 4f1+ -1.26175 2 4f3+ 0.43082 2 4f2- 1.06646 3 2px 1.57546
3 2px 0.58815 3 3d2- -0.41462 3 3d1+ -0.78463 4 2px -0.29985 5 2px 0.63508
5 2px 0.61670 5 2px -0.62769 5 3d2- -0.42502
45.2 0.00000 2.30290 1 2px 2.86450 1 2px 0.25681 1 3d2- 0.93236 1 3d1+ 0.57301 1 3d2- -1.15841
1 3d1+ 0.68342 1 4f1+ -0.30214 1 4f2- -1.86929 1 4f1+ -0.42004 1 4f3+ -0.41846
2 2px -0.54518 2 2px 2.12834 2 3d2- 0.43609 2 3d1+ 1.07758 2 3d2- 0.83428
2 3d1+ 2.51598 2 4f1+ 1.01506 2 4f3+ -0.53598 2 4f2- 0.44456 3 2px -3.79072
3 3d2- 0.54491 3 3d1+ 0.75113 3 3d2- 1.07137 3 3d1+ 0.75819 3 4f2- -0.46828
4 2px 1.47935 4 2px -0.26339 4 2px -0.41370 4 3d2- -0.38389 4 3d2- 0.45303
4 3d1+ -0.42311 5 2px 0.27628 5 2px -1.76760 5 2px -0.35770 5 3d2- 0.55521
5 3d1+ 1.23884 5 3d2- 0.45408 5 3d1+ -0.40365
46.2 0.00000 2.38804 1 2px -1.43821 1 2px -1.79651 1 3d2- 0.90369 1 3d1+ 2.83028 1 3d2- -0.39591
1 4f1+ -1.28145 1 4f3+ -0.94280 1 4f2- -0.66386 1 4f1+ -0.69067 1 4f3+ 0.49643
1 4f2- -1.21976 2 2px 3.14092 2 3d2- 0.92099 2 3d1+ 1.74803 2 3d2- 0.85505
2 3d1+ 2.73185 2 4f1+ 0.27965 2 4f3+ -0.43180 2 4f2- 0.51437 3 2px -4.27100
3 2px -0.26329 3 3d2- 0.68734 3 3d1+ 1.36023 3 3d2- 1.28980 3 3d1+ 1.20967
3 4f1+ -0.39580 3 4f2- -0.77886 4 2px 0.80450 4 2px 4.56492 4 2px 0.69234
4 3d2- 1.54087 4 3d1+ 0.85683 4 3d1+ 0.56021 5 2px -1.08309 5 2px 0.56476
5 3d1+ 0.43426
47.2 0.00000 2.47142 1 2px 1.86705 1 2px 1.13386 1 3d2- -0.27589 1 3d2- 4.66081 1 3d1+ 2.97795
1 3d2- 1.60406 1 3d1+ 0.89981 1 4f3+ -0.40239 1 4f2- -0.32094 1 4f2- 0.39541
2 2px -1.05158 2 2px -0.43686 2 3d2- -0.79516 2 3d2- -1.98811 2 3d1+ -0.46034
2 4f1+ 0.56799 2 4f3+ 1.04272 3 2px 0.94904 3 2px 0.27189 3 3d1+ -0.30522
3 3d2- 0.51438 3 3d1+ -0.47387 4 2px 0.81272 4 2px 2.85989 4 2px 0.83251
4 3d2- 0.41166 4 3d1+ 1.25229 4 3d2- 0.46421 4 3d1+ 0.37545 5 2px -1.07300
5 2px -4.25976 5 2px -1.38841 5 3d2- 1.93114 5 3d2- 0.76195
48.2 0.00000 2.54780 1 2px 0.46660 1 2px 0.32363 1 2px -2.74564 1 2px -1.75031 1 3d2- 0.26043
1 3d1+ -0.44288 1 3d2- -0.66649 1 3d1+ 2.54778 1 3d1+ 0.78342 1 4f1+ 0.28551
1 4f3+ 0.98309 1 4f2- -0.61072 1 4f1+ 0.46003 1 4f3+ 0.41066 1 4f2- -0.78438
2 2px -0.37997 2 2px -3.55396 2 2px -0.49628 2 3d2- -0.69723 2 3d2- -0.85267
2 3d1+ -0.94555 2 4f1+ -0.32457 2 4f2- 0.73800 2 4f1+ 0.46813 2 4f2- -0.50842
3 2px 1.78587 3 2px 0.32780 3 3d1+ -0.32668 3 3d2- -0.28190 3 3d1+ -0.75123
3 4f3+ 0.45873 3 4f2- 0.34392 4 2px 0.66678 4 2px 2.39673 4 2px 0.82124
4 3d1+ 0.95250 4 3d1+ 0.51003 5 2px 0.64142 5 2px 1.94837 5 2px 0.37200
5 3d2- -0.56573 5 3d2- -0.32364
49.2 0.00000 2.69197 1 2px 2.77410 1 2px 1.07800 1 3d2- 0.52366 1 3d1+ -0.79372 1 3d2- 0.87089
1 3d1+ -0.40475 1 4f1+ -0.52548 1 4f3+ -1.20790 1 4f1+ 0.71961 1 4f2- 0.97657
2 3d1+ 0.31172 2 3d2- -0.27650 2 3d1+ -1.45620 2 4f3+ -0.60277 2 4f1+ -0.52921
2 4f3+ 0.39089 2 4f2- -0.46596 3 2px 1.24507 3 3d2- -0.51855 3 4f1+ 0.80595
3 4f1+ -0.61992 4 2px -0.31337 4 2px -2.13880 4 3d1+ -0.96879 4 3d1+ 0.32080
5 2px -1.11223 5 2px -1.73150 5 2px -0.54793 5 3d2- 0.93529 5 3d1+ 0.27109
5 3d1+ -0.36231
50.2 0.00000 2.74125 1 2px 1.90306 1 2px 0.95545 1 3d1+ 0.41674 1 3d2- 1.13336 1 3d1+ -0.60356
1 3d1+ 0.64843 1 4f3+ -0.69492 1 4f2- 0.48048 1 4f2- 0.52422 2 2px -0.38345
2 2px 0.64102 2 2px -0.46055 2 3d2- -0.32316 2 3d2- -0.46597 2 3d1+ -0.77649
2 4f3+ 0.40705 3 2px 0.78192 3 4f3+ 0.97441 3 4f2- 0.67459 3 4f3+ -0.50818
3 4f2- -0.44280 4 2px -0.34430 4 2px -0.89171 4 3d1+ -0.25869 5 2px -0.79352
5 2px -1.40596 5 2px -0.33329 5 3d2- 0.70104 5 3d2- 0.25013 5 3d1+ -0.64311
51.2 0.00000 2.86585 1 2px 0.33252 1 2px -2.09776 1 2px -1.13254 1 3d2- -0.29203 1 3d2- 1.43162
1 3d1+ -0.77001 1 3d1+ 0.48170 1 4f2- 0.86485 1 4f3+ 0.35285 1 4f2- -0.55637
2 2px -0.67341 2 2px 1.04931 2 2px -3.45760 2 2px -0.58100 2 3d2- -0.74289
2 3d1+ -2.53794 2 3d2- -0.88111 2 3d1+ -2.72043 2 4f1+ -0.82452 2 4f3+ 0.80070
2 4f2- -0.57489 2 4f1+ 0.36752 2 4f2- -0.59659 3 2px 0.72293 3 2px -0.64671
3 2px 5.21033 3 2px 0.63909 3 3d2- -0.91114 3 3d1+ -1.87725 3 3d2- -0.82430
3 3d1+ -1.89709 3 4f1+ 1.04380 3 4f3+ -0.46336 3 4f2- 0.68592 3 4f1+ 0.28621
3 4f2- 0.25717 4 2px 0.78431 4 2px 0.42686 5 3d2- 0.35400
52.2 0.00000 2.96173 1 2px 2.72453 1 3d2- 0.32453 1 3d1+ -0.43114 1 3d2- 0.60752 1 3d1+ -0.97552
1 3d1+ -1.37460 1 4f1+ 1.16136 1 4f3+ -0.55873 1 4f2- 1.39286 1 4f1+ -0.85235
1 4f3+ -0.43269 1 4f2- -0.39897 2 2px 0.46436 2 2px -0.89740 2 2px 1.11850
2 2px 0.31343 2 3d2- -0.27717 2 3d1+ -0.60774 2 3d2- 0.30280 2 4f1+ 0.51969
2 4f3+ 0.45201 2 4f2- 0.49088 2 4f2- -0.71343 3 2px 0.39280 3 2px -0.73855
3 2px 1.01086 3 3d2- 0.33041 3 3d1+ -0.43069 3 4f2- 0.61329 3 4f3+ 0.26096
3 4f2- -0.37584 4 2px -1.75458 4 2px -1.20052 4 2px -0.56106 4 3d2- -0.71238
4 3d1+ -0.99246 4 3d1+ -0.44382 5 2px -0.87344 5 2px -1.72514 5 3d2- 1.11459
5 3d1+ -0.43047 5 3d1+ 0.54716
HOMO 2.2 -0.389175 = -10.5900eV
LUMO 3.2 0.022183 = 0.6036eV
LUMO-HOMO 0.411359 = 11.1936eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1200.75 500 610 700 900 950 970 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 3.51 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 48.03 19.70 28.21
REAL TIME * 53.75 SEC
DISK USED * 4.22 GB
**********************************************************************************************************************************
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: 233 ( 151 82 )
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: 1454 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 1454 Active/Virtual)
Total number of variables: 12066
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 37 125 0 -188.38759462 -188.58647533 -0.19888072 0.36261959 0.00445351 0.00598713 0.11D+01 8.54
2 13 68 0 -188.41560916 -188.51392681 -0.09831765 0.53058790 0.00387613 0.00781264 0.40D+00 13.35
3 8 50 0 -188.51848573 -188.51915970 -0.00067397 0.04787041 0.00054552 0.00107702 0.23D-01 17.70
4 6 42 0 -188.51916332 -188.51916341 -0.00000009 0.00052242 0.00003509 0.00006752 0.30D-03 21.83
5 6 34 0 -188.51916341 -188.51916341 -0.00000000 0.00000964 0.00000086 0.00000160 0.77D-05 25.93
6 6 24 0 -188.51916341 -188.51916341 0.00000000 0.00000023 0.00000002 0.00000004 0.19D-06 29.99
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.22D-08
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -188.730301930837
Nuclear energy 70.02306351
Kinetic energy 188.66039996
One electron energy -397.31330210
Two electron energy 138.55993665
Virial ratio 2.00037052
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.17507957 -1.30072093
Dipole moment /Debye 0.00000000 0.44497872 -3.30588631
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -188.569410055078
Nuclear energy 70.02306351
Kinetic energy 189.31190961
One electron energy -397.64094214
Two electron energy 139.04846857
Virial ratio 1.99607790
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.22606809 -1.48468118
Dipole moment /Debye 0.00000000 0.57457014 -3.77343599
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -188.435908689189
Nuclear energy 70.02306351
Kinetic energy 189.94689010
One electron energy -397.93148485
Two electron energy 139.47251264
Virial ratio 1.99204524
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.19784054 -1.18941477
Dipole moment /Debye 0.00000000 0.50282757 -3.02299279
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -188.349359044637
Nuclear energy 70.02306351
Kinetic energy 188.07062659
One electron energy -395.01286543
Two electron energy 136.64044287
Virial ratio 2.00148206
!MCSCF STATE 4.1 Dipole moment 0.00000000 -0.46585738 1.16351062
Dipole moment /Debye 0.00000000 -1.18401380 2.95715531
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -188.650119285671
Nuclear energy 70.02306351
Kinetic energy 188.71985761
One electron energy -396.97536982
Two electron energy 138.30218702
Virial ratio 1.99963047
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.17607455 -0.52028225
Dipole moment /Debye 0.00000000 0.44750757 -1.32233895
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -188.464511274900
Nuclear energy 70.02306351
Kinetic energy 189.05388705
One electron energy -397.11762885
Two electron energy 138.63005406
Virial ratio 1.99688250
!MCSCF STATE 2.2 Dipole moment 0.00000000 -0.04073183 -1.29034063
Dipole moment /Debye 0.00000000 -0.10352321 -3.27950393
Results for state 3.2
=====================
!MCSCF STATE 3.2 Energy -188.434533614501
Nuclear energy 70.02306351
Kinetic energy 190.04702976
One electron energy -397.98929748
Two electron energy 139.53170035
Virial ratio 1.99151528
!MCSCF STATE 3.2 Dipole moment 0.00000000 0.18984391 -1.36366395
Dipole moment /Debye 0.00000000 0.48250349 -3.46586102
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF trans <1.2|DMX|1.1> -0.023409294320 au = -0.059496594257 Debye
!MCSCF trans <1.2|DMX|2.1> -0.016626018901 au = -0.042256357119 Debye
!MCSCF trans <1.2|DMX|3.1> -0.083269001527 au = -0.211634828902 Debye
!MCSCF trans <1.2|DMX|4.1> 0.016693020333 au = 0.042426646618 Debye
!MCSCF trans <2.2|DMX|1.1> 0.051010811113 au = 0.129648057309 Debye
!MCSCF trans <2.2|DMX|2.1> -0.120408045930 au = -0.306026681374 Debye
!MCSCF trans <2.2|DMX|3.1> 0.005177364806 au = 0.013158686844 Debye
!MCSCF trans <2.2|DMX|4.1> 0.026404296551 au = 0.067108632028 Debye
!MCSCF trans <3.2|DMX|1.1> 0.014855883090 au = 0.037757415345 Debye
!MCSCF trans <3.2|DMX|2.1> 0.036597947704 au = 0.093016611926 Debye
!MCSCF trans <3.2|DMX|3.1> -0.005074925531 au = -0.012898329230 Debye
!MCSCF trans <3.2|DMX|4.1> 0.022012748980 au = 0.055947162553 Debye
!MCSCF expec <1.1|DMY|1.1> 0.175079566318 au = 0.444978724163 Debye
!MCSCF trans <2.1|DMY|1.1> -0.001166428535 au = -0.002964571436 Debye
!MCSCF expec <2.1|DMY|2.1> 0.226068090503 au = 0.574570137460 Debye
!MCSCF trans <3.1|DMY|1.1> 0.061254371050 au = 0.155682884373 Debye
!MCSCF trans <3.1|DMY|2.1> 0.001940156488 au = 0.004931062926 Debye
!MCSCF expec <3.1|DMY|3.1> 0.197840544375 au = 0.502827570773 Debye
!MCSCF trans <4.1|DMY|1.1> 0.237252018607 au = 0.602994985452 Debye
!MCSCF trans <4.1|DMY|2.1> -0.192104326397 au = -0.488248513883 Debye
!MCSCF trans <4.1|DMY|3.1> -0.005647445722 au = -0.014353435098 Debye
!MCSCF expec <4.1|DMY|4.1> -0.465857381221 au = -1.184013802963 Debye
!MCSCF expec <1.2|DMY|1.2> 0.176074554684 au = 0.447507566694 Debye
!MCSCF trans <2.2|DMY|1.2> 0.014655205010 au = 0.037247375950 Debye
!MCSCF expec <2.2|DMY|2.2> -0.040731830783 au = -0.103523206482 Debye
!MCSCF trans <3.2|DMY|1.2> -0.028944324080 au = -0.073564315196 Debye
!MCSCF trans <3.2|DMY|2.2> -0.025644841369 au = -0.065178415926 Debye
!MCSCF expec <3.2|DMY|3.2> 0.189843911553 au = 0.482503488726 Debye
!MCSCF expec <1.1|DMZ|1.1> -1.300720932759 au = -3.305886308281 Debye
!MCSCF trans <2.1|DMZ|1.1> -1.002311771745 au = -2.547455552830 Debye
!MCSCF expec <2.1|DMZ|2.1> -1.484681177138 au = -3.773435986190 Debye
!MCSCF trans <3.1|DMZ|1.1> -0.099113382091 au = -0.251904589654 Debye
!MCSCF trans <3.1|DMZ|2.1> -0.008806785201 au = -0.022383149131 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.189414769918 au = -3.022992790929 Debye
!MCSCF trans <4.1|DMZ|1.1> -0.623919573901 au = -1.585741510634 Debye
!MCSCF trans <4.1|DMZ|2.1> 0.511489454262 au = 1.299991367164 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.028903901218 au = 0.073461577257 Debye
!MCSCF expec <4.1|DMZ|4.1> 1.163510617253 au = 2.957155314598 Debye
!MCSCF expec <1.2|DMZ|1.2> -0.520282245054 au = -1.322338948384 Debye
!MCSCF trans <2.2|DMZ|1.2> -0.257279965929 au = -0.653897615805 Debye
!MCSCF expec <2.2|DMZ|2.2> -1.290340627895 au = -3.279503933045 Debye
!MCSCF trans <3.2|DMZ|1.2> -0.018765957840 au = -0.047695183127 Debye
!MCSCF trans <3.2|DMZ|2.2> -0.017175682773 au = -0.043653371821 Debye
!MCSCF expec <3.2|DMZ|3.2> -1.363663949772 au = -3.465861021463 Debye
!MCSCF expec <1.1|XX|1.1> -13.126355458263
!MCSCF trans <2.1|XX|1.1> 0.319345082735
!MCSCF expec <2.1|XX|2.1> -13.041656782103
!MCSCF trans <3.1|XX|1.1> 0.020726176458
!MCSCF trans <3.1|XX|2.1> -0.000160942188
!MCSCF expec <3.1|XX|3.1> -13.072010278856
!MCSCF trans <4.1|XX|1.1> 0.353736202152
!MCSCF trans <4.1|XX|2.1> -0.333147625808
!MCSCF trans <4.1|XX|3.1> -0.028298888463
!MCSCF expec <4.1|XX|4.1> -14.698119816446
!MCSCF expec <1.2|XX|1.2> -14.192438658822
!MCSCF trans <2.2|XX|1.2> 0.043367872166
!MCSCF expec <2.2|XX|2.2> -14.233450376917
!MCSCF trans <3.2|XX|1.2> 0.010320483141
!MCSCF trans <3.2|XX|2.2> -0.089787698389
!MCSCF expec <3.2|XX|3.2> -12.268969972281
!MCSCF expec <1.1|YY|1.1> -12.326568596465
!MCSCF trans <2.1|YY|1.1> 0.240983422469
!MCSCF expec <2.1|YY|2.1> -12.531611021888
!MCSCF trans <3.1|YY|1.1> -0.056712785842
!MCSCF trans <3.1|YY|2.1> -0.155186768419
!MCSCF expec <3.1|YY|3.1> -11.797316447639
!MCSCF trans <4.1|YY|1.1> -0.116454849652
!MCSCF trans <4.1|YY|2.1> 0.041859731489
!MCSCF trans <4.1|YY|3.1> 0.009851045950
!MCSCF expec <4.1|YY|4.1> -12.726410521920
!MCSCF expec <1.2|YY|1.2> -11.942980478559
!MCSCF trans <2.2|YY|1.2> 0.538289747354
!MCSCF expec <2.2|YY|2.2> -11.567847908771
!MCSCF trans <3.2|YY|1.2> 0.003532055373
!MCSCF trans <3.2|YY|2.2> 0.106484683105
!MCSCF expec <3.2|YY|3.2> -12.482417936661
!MCSCF expec <1.1|ZZ|1.1> -12.107453415770
!MCSCF trans <2.1|ZZ|1.1> 0.311397873623
!MCSCF expec <2.1|ZZ|2.1> -11.690049898947
!MCSCF trans <3.1|ZZ|1.1> -0.072928942687
!MCSCF trans <3.1|ZZ|2.1> 0.180787481373
!MCSCF expec <3.1|ZZ|3.1> -12.288446964126
!MCSCF trans <4.1|ZZ|1.1> 0.721186092798
!MCSCF trans <4.1|ZZ|2.1> -0.566152297227
!MCSCF trans <4.1|ZZ|3.1> -0.087846564742
!MCSCF expec <4.1|ZZ|4.1> -14.608849520096
!MCSCF expec <1.2|ZZ|1.2> -12.090223028305
!MCSCF trans <2.2|ZZ|1.2> -0.760489720503
!MCSCF expec <2.2|ZZ|2.2> -11.619894736349
!MCSCF trans <3.2|ZZ|1.2> 0.016834954236
!MCSCF trans <3.2|ZZ|2.2> -0.055047418380
!MCSCF expec <3.2|ZZ|3.2> -12.558529308541
!MCSCF trans <1.2|XY|1.1> 0.379638885821
!MCSCF trans <1.2|XY|2.1> -0.155256933922
!MCSCF trans <1.2|XY|3.1> 0.024007844966
!MCSCF trans <1.2|XY|4.1> 0.164143986968
!MCSCF trans <2.2|XY|1.1> 0.560412052911
!MCSCF trans <2.2|XY|2.1> 0.204995048891
!MCSCF trans <2.2|XY|3.1> -0.011174889919
!MCSCF trans <2.2|XY|4.1> -0.000262972028
!MCSCF trans <3.2|XY|1.1> -0.036709860349
!MCSCF trans <3.2|XY|2.1> -0.028188571195
!MCSCF trans <3.2|XY|3.1> 0.297725312234
!MCSCF trans <3.2|XY|4.1> 0.089676094355
!MCSCF trans <1.2|XZ|1.1> -0.083579587296
!MCSCF trans <1.2|XZ|2.1> 0.121428582880
!MCSCF trans <1.2|XZ|3.1> -0.081839240278
!MCSCF trans <1.2|XZ|4.1> -0.042176616374
!MCSCF trans <2.2|XZ|1.1> 0.551755108173
!MCSCF trans <2.2|XZ|2.1> -0.265710910994
!MCSCF trans <2.2|XZ|3.1> 0.024240474948
!MCSCF trans <2.2|XZ|4.1> 0.019424354987
!MCSCF trans <3.2|XZ|1.1> -0.146215525692
!MCSCF trans <3.2|XZ|2.1> -0.033013391897
!MCSCF trans <3.2|XZ|3.1> -0.150828065558
!MCSCF trans <3.2|XZ|4.1> 0.186221236398
!MCSCF expec <1.1|YZ|1.1> -0.289551947836
!MCSCF trans <2.1|YZ|1.1> -0.566627897526
!MCSCF expec <2.1|YZ|2.1> -0.534433703088
!MCSCF trans <3.1|YZ|1.1> 0.009318534584
!MCSCF trans <3.1|YZ|2.1> -0.081505146603
!MCSCF expec <3.1|YZ|3.1> -0.968248543238
!MCSCF trans <4.1|YZ|1.1> -0.288664218361
!MCSCF trans <4.1|YZ|2.1> 0.308786568417
!MCSCF trans <4.1|YZ|3.1> 0.116895790524
!MCSCF expec <4.1|YZ|4.1> 1.385581158550
!MCSCF expec <1.2|YZ|1.2> -0.144729891523
!MCSCF trans <2.2|YZ|1.2> 0.401924682590
!MCSCF expec <2.2|YZ|2.2> -0.063174040199
!MCSCF trans <3.2|YZ|1.2> -0.038467211884
!MCSCF trans <3.2|YZ|2.2> 0.003446770271
!MCSCF expec <3.2|YZ|3.2> -0.666861901981
!MCSCF expec <1.1|QMXX|1.1> -0.909344452146
!MCSCF trans <2.1|QMXX|1.1> 0.043154434689
!MCSCF expec <2.1|QMXX|2.1> -0.930826321686
!MCSCF trans <3.1|QMXX|1.1> 0.085547040723
!MCSCF trans <3.1|QMXX|2.1> -0.012961298665
!MCSCF expec <3.1|QMXX|3.1> -1.029128572974
!MCSCF trans <4.1|QMXX|1.1> 0.051370580579
!MCSCF trans <4.1|QMXX|2.1> -0.071001342939
!MCSCF trans <4.1|QMXX|3.1> 0.010698870933
!MCSCF expec <4.1|QMXX|4.1> -1.030489795438
!MCSCF expec <1.2|QMXX|1.2> -2.175836905390
!MCSCF trans <2.2|QMXX|1.2> 0.154467858741
!MCSCF expec <2.2|QMXX|2.2> -2.639579054357
!MCSCF trans <3.2|QMXX|1.2> 0.000136978337
!MCSCF trans <3.2|QMXX|2.2> -0.115506330752
!MCSCF expec <3.2|QMXX|3.2> 0.251503650320
!MCSCF expec <1.1|QMYY|1.1> 0.290335840552
!MCSCF trans <2.1|QMYY|1.1> -0.074388055710
!MCSCF expec <2.1|QMYY|2.1> -0.165757681363
!MCSCF trans <3.1|QMYY|1.1> -0.030611402728
!MCSCF trans <3.1|QMYY|2.1> -0.245500038012
!MCSCF expec <3.1|QMYY|3.1> 0.882912173852
!MCSCF trans <4.1|QMYY|1.1> -0.653915997127
!MCSCF trans <4.1|QMYY|2.1> 0.491509693006
!MCSCF trans <4.1|QMYY|3.1> 0.067923772553
!MCSCF expec <4.1|QMYY|4.1> 1.927074146351
!MCSCF expec <1.2|QMYY|1.2> 1.198350365005
!MCSCF trans <2.2|QMYY|1.2> 0.896850671523
!MCSCF expec <2.2|QMYY|2.2> 1.358824647861
!MCSCF trans <3.2|QMYY|1.2> -0.010045663315
!MCSCF trans <3.2|QMYY|2.2> 0.178902241490
!MCSCF expec <3.2|QMYY|3.2> -0.068668296250
!MCSCF expec <1.1|QMZZ|1.1> 0.619008611594
!MCSCF trans <2.1|QMZZ|1.1> 0.031233621021
!MCSCF expec <2.1|QMZZ|2.1> 1.096584003049
!MCSCF trans <3.1|QMZZ|1.1> -0.054935637995
!MCSCF trans <3.1|QMZZ|2.1> 0.258461336677
!MCSCF expec <3.1|QMZZ|3.1> 0.146216399122
!MCSCF trans <4.1|QMZZ|1.1> 0.602545416548
!MCSCF trans <4.1|QMZZ|2.1> -0.420508350067
!MCSCF trans <4.1|QMZZ|3.1> -0.078622643486
!MCSCF expec <4.1|QMZZ|4.1> -0.896584350913
!MCSCF expec <1.2|QMZZ|1.2> 0.977486540386
!MCSCF trans <2.2|QMZZ|1.2> -1.051318530264
!MCSCF expec <2.2|QMZZ|2.2> 1.280754406496
!MCSCF trans <3.2|QMZZ|1.2> 0.009908684979
!MCSCF trans <3.2|QMZZ|2.2> -0.063395910738
!MCSCF expec <3.2|QMZZ|3.2> -0.182835354070
!MCSCF trans <1.2|QMXY|1.1> 0.569458328732
!MCSCF trans <1.2|QMXY|2.1> -0.232885400883
!MCSCF trans <1.2|QMXY|3.1> 0.036011767449
!MCSCF trans <1.2|QMXY|4.1> 0.246215980453
!MCSCF trans <2.2|QMXY|1.1> 0.840618079366
!MCSCF trans <2.2|QMXY|2.1> 0.307492573337
!MCSCF trans <2.2|QMXY|3.1> -0.016762334878
!MCSCF trans <2.2|QMXY|4.1> -0.000394458041
!MCSCF trans <3.2|QMXY|1.1> -0.055064790523
!MCSCF trans <3.2|QMXY|2.1> -0.042282856793
!MCSCF trans <3.2|QMXY|3.1> 0.446587968351
!MCSCF trans <3.2|QMXY|4.1> 0.134514141532
!MCSCF trans <1.2|QMXZ|1.1> -0.125369380944
!MCSCF trans <1.2|QMXZ|2.1> 0.182142874319
!MCSCF trans <1.2|QMXZ|3.1> -0.122758860417
!MCSCF trans <1.2|QMXZ|4.1> -0.063264924561
!MCSCF trans <2.2|QMXZ|1.1> 0.827632662259
!MCSCF trans <2.2|QMXZ|2.1> -0.398566366491
!MCSCF trans <2.2|QMXZ|3.1> 0.036360712423
!MCSCF trans <2.2|QMXZ|4.1> 0.029136532480
!MCSCF trans <3.2|QMXZ|1.1> -0.219323288539
!MCSCF trans <3.2|QMXZ|2.1> -0.049520087846
!MCSCF trans <3.2|QMXZ|3.1> -0.226242098337
!MCSCF trans <3.2|QMXZ|4.1> 0.279331854598
!MCSCF expec <1.1|QMYZ|1.1> -0.434327921754
!MCSCF trans <2.1|QMYZ|1.1> -0.849941846289
!MCSCF expec <2.1|QMYZ|2.1> -0.801650554632
!MCSCF trans <3.1|QMYZ|1.1> 0.013977801876
!MCSCF trans <3.1|QMYZ|2.1> -0.122257719904
!MCSCF expec <3.1|QMYZ|3.1> -1.452372814857
!MCSCF trans <4.1|QMYZ|1.1> -0.432996327542
!MCSCF trans <4.1|QMYZ|2.1> 0.463179852625
!MCSCF trans <4.1|QMYZ|3.1> 0.175343685786
!MCSCF expec <4.1|QMYZ|4.1> 2.078371737825
!MCSCF expec <1.2|QMYZ|1.2> -0.217094837284
!MCSCF trans <2.2|QMYZ|1.2> 0.602887023885
!MCSCF expec <2.2|QMYZ|2.2> -0.094761060299
!MCSCF trans <3.2|QMYZ|1.2> -0.057700817825
!MCSCF trans <3.2|QMYZ|2.2> 0.005170155406
!MCSCF expec <3.2|QMYZ|3.2> -1.000292852971
!MCSCF expec <1.1|QMRR|1.1> -37.560377470498
!MCSCF trans <2.1|QMRR|1.1> 0.871726378827
!MCSCF expec <2.1|QMRR|2.1> -37.263317702937
!MCSCF trans <3.1|QMRR|1.1> -0.108915552071
!MCSCF trans <3.1|QMRR|2.1> 0.025439770766
!MCSCF expec <3.1|QMRR|3.1> -37.157773690621
!MCSCF trans <4.1|QMRR|1.1> 0.958467445299
!MCSCF trans <4.1|QMRR|2.1> -0.857440191546
!MCSCF trans <4.1|QMRR|3.1> -0.106294407255
!MCSCF expec <4.1|QMRR|4.1> -42.033379858461
!MCSCF expec <1.2|QMRR|1.2> -38.225642165686
!MCSCF trans <2.2|QMRR|1.2> -0.178832100983
!MCSCF expec <2.2|QMRR|2.2> -37.421193022037
!MCSCF trans <3.2|QMRR|1.2> 0.030687492749
!MCSCF trans <3.2|QMRR|2.2> -0.038350433665
!MCSCF expec <3.2|QMRR|3.2> -37.309917217482
NATURAL ORBITALS (state averaged)
=================================
Orbital Occupation Energy Coefficients
4.1 1.99948 -1.19473 1 1s 0.75930 2 1s 0.41063 4 1s 0.39619 5 1s 0.36773
5.1 1.99768 -1.19018 1 1s -0.25765 1 2py -0.32833 1 2pz 0.28802 2 1s 0.69080 3 1s 0.31533
5 1s -0.43491
6.1 1.99491 -1.18474 2 1s -0.29219 3 1s 0.91497
7.1 1.99212 -0.72038 1 2py 0.32724 1 2pz 0.54397 2 2py 0.45327 4 1s -0.59086 5 1s 0.34636
8.1 1.98026 -0.80587 1 2py 0.47257 2 1s 0.39282 2 2py -0.25954 2 2pz 0.54268 3 2py -0.25897
5 1s 0.40615
9.1 1.82309 -0.59229 2 2py -0.62533 2 2pz -0.32968 3 2pz 0.56222 4 1s -0.26793 5 1s 0.27167
10.1 1.69216 -0.41667 2 2py -0.29733 3 2py 0.85866 3 2pz -0.39439
11.1 0.34761 0.25464 2 1s 0.40702 2 2py 0.42336 2 2pz 0.59345 3 1s -0.30679 3 2py 0.40641
3 2pz 0.75897
12.1 -0.00000 0.04487 1 1s 0.81484 1 1s 3.65800 1 1s 3.77296 1 2py 1.26519 1 2py -0.45084
1 2pz -2.36304 2 1s -0.65641 2 1s 0.58211 2 2py -0.36372 2 2pz 1.15212
2 2py 0.33027 2 2pz 3.07724 2 3d1- 0.29943 3 1s -0.70879 3 1s -3.50074
3 2py 0.36634 3 2pz 0.28871 3 2py 0.70093 3 2pz 0.45648 4 1s -0.38888
4 2py -0.46257 4 2pz 1.37608 5 1s -0.87875 5 1s -2.87362 5 2py 0.35152
5 2py 0.50632 5 2pz 0.94359
13.1 -0.00000 0.05558 1 1s -0.34774 1 2py 1.48639 1 2pz -1.08672 1 2py 3.35937 1 2pz 0.28762
1 3d1- 0.36473 2 1s 1.10150 2 2py -0.43016 2 2pz -0.66171 2 2py -1.22286
2 2pz -1.33797 2 3d0 0.29151 2 3d2+ 0.26063 3 1s 1.06255 3 2pz -0.27775
3 2py -0.41438 4 1s -0.44099 4 1s -2.10805 4 2py -0.29713 4 2py -1.24378
4 2pz -0.50904 5 1s 0.32935 5 2py -0.32432 5 2py -1.47316 5 3d2+ -0.29653
14.1 -0.00000 0.06864 1 1s 0.48136 1 1s 5.37689 1 1s 3.76837 1 2py -0.65278 1 2pz 1.98496
1 2pz 2.66054 1 3d0 0.67636 2 1s -0.55157 2 1s -1.96826 2 2pz 0.73987
2 2py -0.31664 2 2pz -0.52200 2 3d0 0.28720 3 1s -0.87188 3 1s -2.25087
3 2pz 0.83100 3 2pz 0.78194 3 3d0 -0.28132 4 1s -0.74925 4 1s -2.23392
4 2pz -0.51489 4 2py -0.26410 4 2pz -1.06432 5 1s -0.62788 5 1s -1.05484
5 2py 0.40083 5 2pz -0.67939
15.1 -0.00000 0.11816 1 1s -0.53980 1 1s -2.87137 1 1s -1.30420 1 2pz -0.70948 1 2py -0.98853
1 2pz -1.76561 1 2pz -0.77795 1 3d1- 0.27330 1 3d0 0.46193 1 3d2+ 0.46525
2 1s 3.23429 2 1s 14.29070 2 2py 1.28364 2 2pz 0.78180 2 2py 2.03978
2 2pz 2.02638 2 3d0 0.30684 2 3d0 0.92760 2 3d1- 0.55804 3 1s -2.59052
3 1s -10.84460 3 2py 0.99087 3 2pz 1.80364 3 2py 1.43434 3 2pz 3.46168
3 3d0 -0.37102 3 3d1- -0.35071 4 1s -0.73504 4 1s -3.00408 4 2pz -0.47226
4 2py -0.66005 4 2pz -1.25151 5 1s 0.84311 5 1s 3.87659 5 2py -0.54461
5 2py -0.75694 5 2pz 0.86361
16.1 -0.00000 0.12543 1 1s 0.50372 1 1s 1.85845 1 1s -3.94968 1 2py 0.33015 1 2pz -0.53074
1 2py 0.28464 1 2pz -1.13922 1 2pz 1.06200 1 3d2+ 0.78344 1 3d1- -0.58120
2 1s 0.42109 2 1s 2.88594 2 2pz -0.72714 2 2pz -2.03789 2 3d0 0.35739
2 3d1- -0.37163 3 1s 0.28273 3 1s 2.38438 3 2py 0.26583 3 2pz -0.54918
3 2py 0.49353 3 2pz -0.78308 3 3d0 0.25152 3 3d1- -0.26272 4 1s -0.39927
4 1s -1.38044 4 2py -0.55448 4 2pz -0.34341 4 2py -1.74421 4 2pz -1.86446
4 3d1- -0.35194 5 1s -0.32123 5 2py 0.59745 5 2py 2.12770 5 2pz -0.45237
5 3d2+ 0.37767
17.1 -0.00000 0.14016 1 1s 0.86836 1 1s -3.51749 1 2py 0.32496 1 2pz 0.72293 1 2py 1.51445
1 2pz 2.22226 1 2py -0.80318 1 2pz -1.08984 1 3d2+ 0.25945 1 3d2+ 1.51978
1 3d1- 0.66003 2 1s 0.64572 2 1s 1.86079 2 2py -0.66972 2 2pz 0.27850
2 2py -1.59401 2 2pz 1.89941 2 3d0 -0.31322 2 3d1- 1.20865 3 1s -0.52898
3 1s -1.60478 3 2py -0.41890 3 2pz 0.58318 3 2py 0.48034 3 2pz 1.00688
3 3d0 -0.36672 4 1s 1.04340 4 1s 4.96481 4 2py 0.42710 4 2pz 0.43189
4 2py 0.54520 4 2pz 0.59255 4 3d2+ -0.28209 5 1s 0.29070 5 2py 0.26855
5 2py 2.73323 5 2pz -0.41280 5 3d0 0.39896 5 3d2+ 0.38706
18.1 -0.00000 0.16005 1 1s -0.57712 1 1s -3.53408 1 1s 2.71813 1 2py 1.06107 1 2pz 0.67377
1 2py 5.46495 1 2pz 4.00434 1 2py -3.30726 1 2pz -4.80489 1 3d0 -0.30484
1 3d1- -0.40900 1 3d2+ -0.49074 1 3d1- -1.69874 2 1s 5.15414 2 2py 0.28608
2 2pz 1.53367 2 2py 2.88666 2 2pz 6.54165 2 3d0 0.97781 2 3d1- -0.33060
2 4f0 0.28097 3 1s -1.83864 3 1s -9.39593 3 2py 1.31516 3 2pz 0.77490
3 2py 2.68401 3 2pz 1.76198 3 3d0 0.28778 3 3d2+ 0.33495 3 3d1- -0.44115
4 1s 1.84482 4 1s 13.26109 4 2py 0.34362 4 2pz 1.41634 4 2py 0.96262
4 2pz 7.02171 4 3d0 0.62893 5 1s -1.60325 5 1s -8.42930 5 2py 0.91661
5 2py 2.80868 5 2pz 1.46442
19.1 -0.00000 0.16965 1 1s 3.52635 1 1s -1.38140 1 2py 0.82436 1 2pz -0.25089 1 2py 2.08393
1 2pz 0.59835 1 2py -4.78653 1 2pz 2.33675 1 3d0 -0.51401 1 3d2+ -0.34707
1 3d0 -1.96987 1 3d2+ -1.26119 1 3d1- 0.94166 2 1s 1.59204 2 1s 6.88376
2 2py 1.38780 2 2pz -0.52239 2 2py 4.76766 2 2pz -2.31310 2 3d0 -0.63167
2 3d2+ -0.41055 2 3d1- -0.31374 3 1s 0.37805 3 2py -0.32006 3 2pz 0.30360
3 2py -0.56631 3 3d0 -0.28870 4 1s 0.26569 4 1s 1.38807 4 2py 0.44748
4 2py 3.91244 4 2pz -2.10334 4 3d0 -0.41397 4 3d1- 0.25413 5 1s -1.58497
5 1s -10.80287 5 2py 1.14842 5 2pz -0.40282 5 2py 4.91198 5 2pz -2.22100
5 3d2+ 0.35521 5 3d1- 0.32310
20.1 -0.00000 0.17955 1 1s 0.74945 1 1s 0.25913 1 2pz 0.67857 1 2py 1.60002 1 2pz 2.18291
1 2py -1.38469 1 2pz -1.28473 1 3d0 -2.36003 1 3d2+ -0.86499 1 3d1- -1.25739
2 1s -4.63577 2 2py -1.14097 2 2pz 1.54192 2 2py -2.78655 2 2pz 2.97828
2 3d2+ 0.55498 3 1s 0.85012 3 2py 0.92645 3 2pz -0.36572 3 2py 2.08293
3 2pz -1.57111 3 3d0 0.46274 3 3d2+ 0.37533 3 3d1- -0.66105 4 1s 1.02693
4 1s 8.40255 4 2py 0.59710 4 2py 3.96404 4 2pz -0.36679 4 3d0 -0.48432
5 1s -0.30476 5 1s -4.84112 5 2pz 0.43142 5 2py 0.71485 5 2pz 3.37228
5 3d1- -0.60266
21.1 -0.00000 0.18621 1 1s 0.61292 1 1s 2.37406 1 1s 1.30038 1 2py 0.27158 1 2py 2.52476
1 2pz 0.81086 1 2py -0.49930 1 2pz -2.13958 1 3d0 -0.28206 1 3d1- -0.44032
1 3d0 -0.57653 1 3d1- -1.74154 2 1s -1.92702 2 1s -3.01623 2 2py 0.93114
2 2py 2.46868 2 2pz 1.68914 2 3d0 -0.57631 2 3d2+ -0.64870 2 3d1- 0.73483
3 1s -0.76616 3 2py -1.21067 3 2py -2.98836 3 3d2+ -0.27097 3 3d1- 0.97879
4 1s 0.66112 4 1s 5.80550 4 2pz 1.18181 5 1s -1.00021 5 1s -4.47363
5 2py 0.38512 5 2pz 0.56108 5 2py 1.90682 5 2pz 4.51224 5 3d1- -0.65354
22.1 -0.00000 0.22514 1 1s -2.29997 1 1s -9.53119 1 1s -2.69417 1 2py 0.90029 1 2py 2.29875
1 2pz 1.37887 1 2pz -0.32132 1 3d2+ 0.29509 1 3d2+ -0.39349 1 3d1- -0.46594
1 4f0 0.29096 1 4f0 0.27491 2 1s 1.65984 2 1s 1.22685 2 2pz -2.84444
2 2py -1.61306 2 2pz -9.18419 2 3d0 0.31332 2 3d0 0.56901 2 3d1- -0.55112
3 1s 0.54087 3 1s 4.98357 3 2py -0.46826 3 2py -2.66800 3 2pz 2.27320
3 3d0 -0.49960 3 3d1- 0.26767 4 1s 1.57040 4 1s 5.81111 4 2py 1.02931
4 2pz 0.53310 4 2py 5.04662 4 3d0 -0.32339 4 3d1- 0.65454 5 1s 0.55960
5 1s -1.89337 5 2pz 0.64115 5 2py 0.71880 5 2pz 5.11017 5 3d1- -0.64354
23.1 -0.00000 0.24323 1 1s -1.30490 1 1s -14.95138 1 1s -6.79724 1 2py 2.88280 1 2pz -3.54109
1 2py -0.62218 1 2pz -1.81453 1 3d0 -0.49294 1 3d2+ 0.60570 1 3d0 -2.35438
1 3d2+ 0.72689 1 3d1- 1.80872 1 4f1- 0.26498 1 4f0 -0.28532 2 1s 3.26405
2 1s 10.09820 2 2pz -0.32218 2 2py 0.55650 2 2pz -1.72440 2 2py 1.50756
2 2pz 3.57797 2 3d1- -0.26080 2 3d0 -0.79250 3 1s 1.48194 3 1s 0.41685
3 2py -0.43853 3 2pz -1.33324 3 2py 1.74531 3 2pz -1.05429 3 3d0 0.36892
4 1s 2.14100 4 1s 5.76478 4 2py 0.45862 4 2pz 1.22427 4 2py -0.27535
4 2pz 1.44703 4 3d0 0.27256 5 1s 1.96930 5 1s 2.09921 5 2py -1.25549
5 2pz -0.41620 5 2pz -2.65063 5 3d2+ -0.25143 5 3d1- 0.32334
24.1 -0.00000 0.26223 1 1s 1.69423 1 1s 10.02450 1 1s -3.93322 1 2py 1.55387 1 2pz -0.76560
1 2py 12.56905 1 2pz -6.94601 1 2py -1.43283 1 2pz 1.34268 1 3d2+ -0.27433
1 3d1- 0.95328 1 3d0 -2.28673 1 3d2+ -1.20707 1 3d1- 3.81349 1 4f3- -0.34694
1 4f2+ 0.25981 2 1s 3.49892 2 1s 24.73426 2 2py -0.56623 2 2pz -2.37047
2 2py 3.36925 2 2pz -6.37692 2 3d0 0.28647 2 3d0 0.66586 2 3d2+ 0.58313
2 3d1- 0.87229 3 1s -1.48475 3 2pz -0.55586 3 2py -0.80146 3 2pz 1.34966
4 1s -1.83607 4 1s -7.63137 4 2py -0.41562 4 2pz -0.84869 4 2py 2.70097
4 2pz -3.82778 4 3d0 -0.31617 5 1s -3.40070 5 1s -22.16026 5 2py 0.31413
5 2py 1.47521 5 2pz 0.41621 5 2py 5.32552 5 2pz -0.77570 5 3d0 0.28419
25.1 -0.00000 0.30342 1 1s -2.48678 1 1s -4.15931 1 2py -1.87547 1 2pz -1.64112 1 2py -15.73515
1 2pz -12.80516 1 2py 2.36260 1 2pz 1.54299 1 3d0 0.46369 1 3d2+ 0.59100
1 3d1- 0.39132 1 3d0 4.03167 1 3d2+ 3.31648 1 3d1- 2.50276 1 4f2+ 0.27477
1 4f0 0.62773 1 4f2+ 0.78081 2 1s 1.55622 2 1s 5.83160 2 2pz -1.03502
2 2py -2.45944 2 2pz -6.81383 2 3d0 -0.30695 3 1s 3.08793 3 2py -1.26264
3 2pz 1.02399 4 1s -3.49229 4 1s -28.39191 4 2pz -0.31087 4 2py -0.33043
4 2pz -1.57330 4 2py -2.54361 4 2pz -5.31831 4 3d2+ -0.50983 5 1s 4.41059
5 1s 25.87099 5 2py -0.38751 5 2py -1.31441 5 2pz 0.81261 5 2py -3.30381
5 2pz 0.45879 5 3d2+ 0.77046 5 3d1- -0.42548
26.1 -0.00000 0.31956 1 1s -0.57792 1 1s -11.80643 1 1s -3.14000 1 2py 0.82938 1 2pz 0.75861
1 2py 5.14325 1 2pz 11.08428 1 2py -0.55052 1 2pz -2.16143 1 3d2+ 0.76672
1 3d1- -0.64377 1 3d0 -0.34691 1 3d2+ 2.31593 1 3d1- -5.00029 1 4f1- 0.64542
1 4f0 -0.28870 1 4f2+ -0.29559 2 1s 0.86266 2 1s 1.31130 2 2py 0.90006
2 2pz 0.67835 2 2pz 8.78734 2 3d0 1.58769 2 3d2+ -0.41336 2 3d1- 1.24669
2 4f0 -0.39315 3 1s -2.56342 3 1s -9.87680 3 2py 0.39761 3 2pz 1.66617
3 2py 2.46284 3 2pz 0.57470 4 1s 4.08764 4 1s 23.74831 4 2pz 0.31175
4 2pz 0.89412 4 2py -2.03953 4 2pz 3.47669 4 3d0 -0.53201 4 3d2+ 0.88450
5 1s 1.45580 5 1s 1.11783 5 2py 1.67276 5 2pz 0.97809 5 3d2+ 0.26560
27.1 -0.00000 0.33593 1 1s -0.32108 1 1s -3.96824 1 1s 2.04055 1 2py -0.56555 1 2py 0.58496
1 2pz 0.98688 1 2py -0.44528 1 2pz -0.50174 1 3d0 0.31802 1 3d1- 0.42574
1 3d0 1.51872 1 3d1- 1.09262 1 4f1- 0.60300 1 4f0 0.26724 2 1s -0.25690
2 1s 3.04813 2 1s 21.67917 2 2py 0.85115 2 2pz 3.14759 2 2py 2.27252
2 2pz 6.20179 2 3d0 0.39853 2 3d1- 0.40654 2 3d0 2.49473 2 3d2+ 0.45156
2 3d1- 1.98504 2 4f1- 0.34599 2 4f0 -0.25300 3 1s 0.26820 3 1s -5.60589
3 1s -21.49483 3 2pz 0.33098 3 2py 1.67537 3 2pz 3.62660 3 2py 2.68611
3 2pz 3.31869 3 3d0 -0.27645 3 3d1- -0.30106 4 1s -0.72822 4 1s -2.41957
4 2py 0.32852 4 2pz -0.99835 4 3d0 -0.28805 4 3d1- 0.82469 5 1s 1.16688
5 1s 3.36629 5 2py -0.83498 5 2py -1.54175 5 2pz -0.60391 5 3d0 -0.70876
5 3d2+ -0.57467
28.1 -0.00000 0.36403 1 1s 2.17048 1 1s 5.45718 1 1s -1.33967 1 2pz 1.17268 1 2py -4.81926
1 2pz -1.32269 1 2py -0.73578 1 2pz 2.01400 1 3d0 0.31143 1 3d2+ 1.05365
1 3d1- 4.10665 1 4f1- 1.24976 1 4f0 0.47996 1 4f3- 0.26441 1 4f2+ 0.52966
2 1s 0.87636 2 1s -8.93327 2 2py -2.06534 2 2py -2.78977 2 2pz -2.65978
2 3d0 -2.56948 2 3d2+ 0.28077 2 3d1- 0.25827 2 4f1- -0.34872 3 1s 2.60485
3 1s 8.20993 3 2py -1.64895 3 2pz -1.02620 3 3d0 -0.55689 3 3d2+ -0.31285
4 1s 0.38180 4 1s -7.50396 4 2py 0.69579 4 2pz -0.26369 4 2py 1.33098
4 2pz -1.71873 4 3d0 0.48446 4 3d1- 0.73018 5 1s 0.95937 5 1s 2.66382
5 2py 1.04846 5 2pz -0.67663 5 2py 1.28938 5 2pz -4.41663 5 3d0 -0.57810
5 3d2+ 0.86739 5 3d1- 0.81852
29.1 -0.00000 0.38678 1 1s 1.16309 1 1s 4.68881 1 1s -0.87921 1 2py -0.87643 1 2py -0.33933
1 2pz -2.76531 1 2py 1.61422 1 2pz 2.56536 1 3d2+ 0.26462 1 3d1- 0.28682
1 3d0 -5.21417 1 3d2+ -2.46433 1 4f1- 1.16739 1 4f0 -1.19310 1 4f3- 0.58519
1 4f2+ -0.35516 2 1s 1.89054 2 1s -17.16327 2 2py -0.26190 2 2pz -1.31747
2 2py -3.58268 2 2pz -3.94149 2 3d0 -2.07588 2 3d2+ 0.96343 2 3d1- -0.49110
2 4f1- -0.30535 2 4f0 -0.56506 3 1s -0.31603 3 1s 4.85436 3 1s 16.08006
3 2py -1.49785 3 2pz -1.65716 3 2py -1.31949 3 2pz -3.27936 3 3d0 -0.51796
3 3d2+ -0.33385 4 1s -0.44442 4 1s -3.80278 4 2py -0.62728 4 2pz -1.50669
4 2py 1.11640 4 2pz -4.85233 4 3d0 -1.15169 4 3d2+ 1.26241 4 3d1- 0.41900
5 1s 1.17766 5 1s -2.02744 5 2py -0.82301 5 2py -2.19535 5 2pz -0.39344
5 3d2+ -1.10794 5 3d1- -0.47829
30.1 -0.00000 0.40077 1 1s 7.36515 1 2py -2.51386 1 2pz 9.12797 1 2py -1.15422 1 2pz 1.13220
1 3d0 -1.54701 1 3d2+ 1.39693 1 3d1- -1.95901 1 4f1- -2.24603 1 4f0 -0.29639
1 4f3- -0.77804 1 4f2+ -0.31340 2 1s -1.78756 2 1s -2.79276 2 2py 1.87708
2 2pz 0.90218 2 2py 1.14809 2 2pz 1.85450 2 3d2+ -1.55758 2 3d1- 1.90682
2 4f0 -0.39608 3 1s 0.25099 3 1s -2.26313 3 1s -3.54310 3 2py -0.52597
3 2pz 2.15660 3 2py -0.61271 3 2pz 0.42646 3 3d0 -1.02730 4 1s -0.59613
4 1s 5.97779 4 2py 0.49696 4 2pz -0.35604 4 2py 1.09638 4 2pz -2.42503
4 3d0 -1.87768 4 3d2+ -1.62673 4 3d1- -1.15509 5 1s -1.14407 5 1s -1.07973
5 2py -0.48756 5 2pz -0.39834 5 2py 1.93644 5 3d0 1.71262 5 3d2+ 0.30368
5 3d1- 0.68149
31.1 -0.00000 0.43168 1 1s 1.96269 1 1s -1.70919 1 2py 0.29082 1 2pz 1.67122 1 2py 4.55296
1 2pz 1.03715 1 2py -2.27919 1 2pz -2.61918 1 3d0 -0.99666 1 3d2+ -0.32986
1 3d1- -0.86384 1 3d0 -2.44340 1 3d2+ -0.47822 1 3d1- -0.35461 1 4f1- 0.56295
1 4f0 0.63149 1 4f3- -0.53928 2 1s -1.00557 2 1s -3.36503 2 2py -1.99565
2 2pz 2.17596 2 2py -0.37190 2 2pz 3.47341 2 3d0 -1.19078 2 3d2+ 0.28142
2 4f1- -0.44465 2 4f0 0.43617 3 1s 1.00384 3 2py 0.29887 3 2pz -0.76063
3 2py 0.74939 3 2pz -0.58737 3 3d0 0.77297 3 3d2+ 0.68792 4 1s 3.35946
4 1s 15.01134 4 2py 1.51977 4 2pz 1.01932 4 2py 4.60820 4 2pz 2.26001
4 3d2+ -1.58697 4 3d1- 0.37715 5 1s -1.44168 5 1s -10.76124 5 2py 0.93249
5 2pz 0.96548 5 2py 3.02253 5 2pz 4.57192 5 3d0 -0.74318 5 3d2+ 0.74389
5 3d1- -1.64895
1.2 1.89520 -0.65544 1 2px 0.34092 2 2px 0.72509 3 2px 0.42330
2.2 1.47920 -0.33782 1 2px -0.45920 2 2px -0.27056 3 2px 0.81914
3.2 0.79828 -0.05493 1 2px 0.71876 2 2px -0.67115 3 2px 0.30936
4.2 -0.00000 0.06518 1 2px 2.06725 1 2px 2.94229 2 2px -0.39182 2 2px -1.16760 4 2px -0.28758
4 2px -1.16849 5 2px -0.31779 5 2px -1.52609 5 3d2- 0.29049
5.2 -0.00000 0.13501 1 2px -0.30700 1 3d2- 1.34163 1 3d1+ 0.55114 2 2px 0.72567 2 2px 1.25234
3 2px -0.34079 3 2px -0.84431 3 3d1+ 0.33693 4 2px 0.41555 4 2px 2.38610
4 3d1+ 0.41243 5 2px -0.46282 5 2px -2.49628 5 3d2- 0.44108
6.2 -0.00000 0.14701 1 2px -0.57877 1 2px -0.49069 1 3d2- 0.95482 1 3d1+ -1.39421 2 2px 2.24297
2 3d1+ -1.19176 3 2px 0.90046 3 2px 0.91581 3 3d2- -0.28289 3 3d1+ -0.65261
4 2px -0.96451 4 3d2- -0.25868 5 2px -0.25179 5 2px -1.27973
7.2 -0.00000 0.18870 1 2px 0.83582 1 2px 0.59250 1 3d1+ -0.27515 1 3d2- -0.50009 1 3d1+ -1.04134
2 2px 1.74423 2 2px 4.10774 2 3d2- 0.88035 2 3d1+ 0.76284 3 2px -1.27170
3 2px -3.49638 3 3d2- 0.46027 3 3d1+ 1.10595 4 2px -0.62674 4 2px -3.37532
4 3d2- -0.25292 4 3d1+ -0.38536 5 2px 0.90454
8.2 -0.00000 0.20806 1 2px -0.26750 1 2px -0.44649 1 2px -5.84469 1 2px -3.63668 1 3d1+ -0.27168
1 4f3+ 0.26801 2 2px 1.01675 2 2px 2.56171 2 3d2- 0.40797 2 3d1+ -0.84424
4 2px 0.54037 4 2px 2.62495 4 3d1+ 0.39924 5 2px 0.76574 5 2px 3.51970
5 3d2- -0.55907
9.2 -0.00000 0.32701 1 2px 1.17745 1 3d1+ 0.27034 1 3d2- -0.29122 1 3d1+ 0.34344 1 4f1+ 0.37880
1 4f3+ 0.61871 1 4f2- -1.51871 2 2px -0.85191 2 2px -1.24205 2 3d1+ 1.07608
2 4f1+ 0.37824 3 2px -1.09226 3 3d2- 0.59775 3 3d1+ 0.35936 4 2px 0.80416
4 2px 0.51284 4 3d2- -1.39142 4 3d1+ 0.50283 5 2px 0.75589 5 2px 0.37605
5 3d1+ 1.57894
10.2 -0.00000 0.35274 1 2px -0.72374 1 2px -0.27392 1 3d2- 0.45770 1 3d2- 2.70908 1 3d1+ 1.46401
2 2px 0.75093 2 2px 0.62139 2 3d2- -0.25423 2 3d1+ -0.29987 4 2px 0.91907
4 2px 3.05999 4 3d2- 0.49193 4 3d1+ 0.65459 5 2px -0.86648 5 2px -2.86312
5 3d2- 0.80462
11.2 -0.00000 0.39068 1 2px 0.59511 1 2px 0.52393 1 3d2- 0.42851 1 3d1+ -0.53643 1 3d2- 2.67260
1 3d1+ -1.50979 1 4f1+ 1.20458 1 4f3+ 0.77540 2 2px 0.57276 2 2px 0.97975
2 3d2- -0.66196 2 3d1+ -2.55157 2 4f2- -0.36481 3 2px 1.54695 3 2px 0.31668
3 3d2- -0.50799 3 3d1+ -0.46972 4 2px -0.82801 4 2px -0.75147 4 3d2- -1.96355
4 3d1+ 0.54419 5 2px -2.07813 5 3d2- 1.45759
12.2 -0.00000 0.42840 1 2px -1.25134 1 2px -0.39278 1 3d1+ 0.42182 1 3d2- 0.60683 1 3d1+ 2.54980
1 4f1+ 1.22160 1 4f3+ 0.79051 1 4f2- 0.86420 2 2px -0.44969 2 2px -2.34909
2 3d2- -1.13387 2 3d1+ 0.26435 2 4f2- 0.27341 3 2px -0.57854 3 2px 0.74360
3 3d1+ 0.72878 4 2px 3.15361 4 3d2- -0.27458 4 3d1+ 2.29347 5 2px 0.71542
5 3d1+ -1.93102
13.2 -0.00000 0.48379 1 2px 0.75331 1 2px 9.11268 1 2px 2.22573 1 3d2- -2.64544 1 3d1+ 3.04469
1 4f3+ -0.89312 2 2px -1.46861 2 2px -2.89954 2 3d1+ 2.46215 3 2px -1.48233
3 2px -0.31341 3 3d2- 0.31579 3 3d1+ 0.88207 4 2px -0.54717 4 2px -1.75289
4 3d2- 1.06391 4 3d1+ -1.75161 5 2px -1.23701 5 2px -2.34811 5 3d2- 1.69676
5 3d1+ -0.64332
14.2 -0.00000 0.49349 1 2px -0.27624 1 2px -0.38752 1 3d2- 0.40269 1 3d2- -2.54826 1 3d1+ -2.16850
1 4f1+ -1.22164 1 4f3+ -1.16073 1 4f2- -0.80705 2 2px 2.56945 2 2px 1.49295
2 3d2- 2.46316 2 3d1+ 2.53000 2 4f3+ -0.36787 3 2px -2.35334 3 2px -1.12720
3 3d2- 1.19246 3 3d1+ 1.48923 4 2px 0.79809 4 3d2- 2.07836 4 3d1+ 0.48268
5 2px -0.94821 5 3d2- 0.90412 5 3d1+ 1.87183
15.2 -0.00000 0.50285 1 2px -0.52309 1 2px 0.74745 1 2px 7.48795 1 2px 1.86009 1 3d2- -0.33828
1 3d1+ 0.63248 1 3d2- 1.13956 1 3d1+ -1.79073 2 2px -1.95154 2 2px -1.86424
2 3d1+ 0.25173 2 3d2- -0.88408 2 3d1+ 1.46546 2 4f1+ -0.42971 2 4f2- 0.38958
3 2px 0.72103 3 3d1+ -0.35086 4 2px -0.58472 4 2px -2.06491 4 3d2- -0.86890
4 3d1+ 0.43761 5 2px -0.90501 5 2px -3.15149 5 3d2- 0.61274 5 3d1+ 0.69644
16.2 -0.00000 0.51234 1 2px 3.44742 1 2px 0.72935 1 3d1+ -0.40460 1 3d2- 0.38802 1 3d1+ 0.67431
1 4f1+ 1.01848 1 4f3+ 0.31472 1 4f2- 0.79793 2 2px 4.26306 2 2px 2.29173
2 3d2- 0.71793 2 3d1+ 2.28873 2 4f1+ 0.66610 2 4f2- 0.42980 3 2px -0.25970
3 2px -4.19727 3 2px -2.75716 3 3d2- 1.80051 3 3d1+ 3.17561 3 4f1+ -0.47458
3 4f2- -0.39700 4 2px -1.39983 4 2px -2.54526 4 3d2- -1.31631 4 3d1+ -0.59153
5 3d2- -0.34746 5 3d1+ -1.36587
17.2 -0.00000 0.53329 1 2px 0.29646 1 2px -0.88481 1 2px -0.28908 1 3d2- -0.36622 1 3d1+ -1.68890
1 4f1+ -0.56826 1 4f2- -0.95106 2 2px 0.86010 2 2px 0.81813 2 3d2- 1.77513
2 3d1+ 1.21758 2 4f1+ -0.52251 2 4f3+ -0.44153 2 4f2- 0.37678 3 2px -1.10610
3 2px -0.97001 3 3d2- -1.27206 3 3d1+ 1.44321 3 4f1+ -0.32401 4 2px 0.69511
4 3d2- -0.40863 5 2px 0.32879 5 2px 1.03153 5 3d1+ 1.99081
18.2 -0.00000 0.56261 1 2px -0.27217 1 3d1+ -0.34964 1 3d2- -1.97861 1 3d1+ 0.42068 1 4f1+ -0.99028
1 4f3+ 0.38320 1 4f2- 0.33207 2 2px 1.23730 2 2px 0.78413 2 3d2- 2.27486
2 4f3+ -0.29767 3 2px -0.74701 4 2px -0.38128 4 3d2- 0.66514 4 3d1+ -0.82389
5 2px -0.46312 5 3d2- 1.56673 5 3d1+ -1.01473
19.2 -0.00000 0.68013 1 2px -0.42281 1 3d2- -0.27035 1 3d2- -0.97463 1 3d1+ -1.47205 1 4f1+ 1.58034
1 4f3+ -0.92917 1 4f2- 0.29862 2 2px -1.33426 2 2px -0.30512 2 3d2- 1.47317
2 4f1+ -0.60440 3 2px 0.26414 3 3d2- -1.18882 3 4f1+ -0.48482 4 2px -1.28202
4 2px 0.28704 4 3d1+ 1.77689 5 2px 0.87829 5 3d2- -0.38436 5 3d1+ 0.40728
20.2 -0.00000 0.69300 1 2px 0.64558 1 3d1+ 0.63767 1 3d2- 0.39821 1 4f1+ 1.15137 1 4f3+ 2.88316
1 4f2- -1.83128 2 2px -0.28041 2 2px -1.04094 2 3d2- -1.73493 2 3d1+ 2.11933
2 4f1+ 1.03459 2 4f2- 0.37266 3 2px -1.95510 3 2px 0.36032 3 3d2- 1.59121
3 3d1+ -0.34891 3 4f2- -0.25830 4 2px 1.50515 4 2px 0.55004 4 3d2- -2.11298
4 3d1+ 1.00215 5 2px 2.46518 5 2px -0.51437 5 3d2- 1.26671 5 3d1+ 0.46906
21.2 -0.00000 0.73747 1 2px -0.31324 1 2px 0.84913 1 3d2- -0.45893 1 3d2- -3.67420 1 3d1+ -2.00358
1 4f1+ -1.52716 1 4f3+ -1.78794 1 4f2- -3.61683 2 2px -2.36072 2 3d2- 3.40801
2 3d1+ 1.65159 2 4f1+ -0.43456 2 4f3+ -0.63025 3 2px -0.46872 3 2px -0.31361
3 3d2- -0.27073 4 2px 0.25271 4 2px -2.06346 4 3d2- -0.28825 4 3d1+ -1.40443
5 2px 0.70179 5 2px 2.46074 5 3d2- -1.32092 5 3d1+ 2.67623
22.2 -0.00000 0.75480 1 2px 0.62328 1 3d2- -0.44387 1 3d2- -2.35714 1 3d1+ -1.05491 1 4f1+ -0.52681
1 4f3+ 0.48918 1 4f2- 2.20494 2 2px 1.81602 2 3d2- -0.86504 2 3d1+ 1.52250
3 2px -0.34308 3 3d2- 0.92016 4 2px -2.32770 4 2px -1.95831 4 3d2- 0.36433
4 3d1+ -0.74461 5 2px 1.98588 5 2px 1.47685 5 3d2- -0.36147 5 3d1+ -1.75515
23.2 -0.00000 0.84984 1 2px -0.41202 1 2px 2.00473 1 2px 0.46984 1 3d1+ -0.36198 1 3d2- 2.54914
1 3d1+ 0.65245 1 4f1+ 4.24438 1 4f3+ 2.94017 1 4f2- 0.61117 2 2px -1.54817
2 2px -0.39769 2 3d2- -3.06517 2 3d1+ -4.75241 2 4f1+ 0.28331 3 2px 2.02257
3 3d2- -1.20375 4 2px -2.67144 4 2px -0.30210 4 3d2- -2.25162 4 3d1+ 1.19932
5 2px 1.40552 5 2px -1.01411 5 3d2- 1.24073 5 3d1+ -0.45459
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
CI vector for state symmetry 1
==============================
22222220 220 0.8852909 0.3072929 0.0194671 0.1140639
22222220 202 -0.2521271 0.2414434 -0.0039163 0.6989897
222222ba 220 0.0158250 0.0353005 -0.6584252 -0.0139251
222222ab 220 -0.0158250 -0.0353005 0.6584252 0.0139251
22222220 2ba 0.1914482 -0.5527897 -0.0248948 0.2679758
22222220 2ab -0.1914482 0.5527897 0.0248948 -0.2679758
22222220 b2a 0.0760871 -0.2456789 -0.0012159 -0.1744530
22222220 a2b -0.0760871 0.2456789 0.0012159 0.1744530
22222220 022 -0.0639798 -0.1042522 0.0027653 -0.2371790
22222200 222 -0.0046946 0.0046871 -0.0127125 -0.2119069
22222220 ab2 -0.0707932 -0.0952073 -0.0052111 0.1633763
22222220 ba2 0.0707932 0.0952073 0.0052111 -0.1633763
22222a2b 220 -0.0793625 -0.1487149 -0.0667368 -0.0330708
22222b2a 220 0.0793625 0.1487149 0.0667368 0.0330708
222222ab 202 -0.0015082 0.0100598 -0.1252695 0.0155931
222222ba 202 0.0015082 -0.0100598 0.1252695 -0.0155931
22222b2a 202 0.0100739 -0.0317501 0.0006749 -0.1193166
22222a2b 202 -0.0100739 0.0317501 -0.0006749 0.1193166
2222b2a0 222 -0.0033477 -0.0014883 -0.0142112 -0.1026067
2222a2b0 222 0.0033477 0.0014883 0.0142112 0.1026067
22222ba0 222 -0.0032271 -0.0008071 -0.0006934 -0.0975878
22222ab0 222 0.0032271 0.0008071 0.0006934 0.0975878
222222ab 2ba 0.0058541 -0.0075408 0.0776622 -0.0299260
222222ba 2ab 0.0058541 -0.0075408 0.0776622 -0.0299260
222222ba 022 -0.0043332 -0.0017854 0.0752958 0.0035699
222222ab 022 0.0043332 0.0017854 -0.0752958 -0.0035699
222222ba ab2 -0.0029876 -0.0035441 0.0693880 0.0106566
222222ab ba2 -0.0029876 -0.0035441 0.0693880 0.0106566
222222ba ba2 0.0021570 0.0050901 -0.0633602 -0.0066479
222222ab ab2 0.0021570 0.0050901 -0.0633602 -0.0066479
22222022 220 -0.0592231 0.0075546 -0.0299422 -0.0007557
222222ab b2a 0.0056439 -0.0044725 -0.0563211 0.0048145
222222ba a2b 0.0056439 -0.0044725 -0.0563211 0.0048145
2222b22a 220 -0.0275627 -0.0516051 0.0141898 -0.0334910
2222a22b 220 0.0275627 0.0516051 -0.0141898 0.0334910
22222b2a a2b 0.0506617 -0.0126617 0.0252115 0.0211139
22222a2b b2a 0.0506617 -0.0126617 0.0252115 0.0211139
22222022 2ba -0.0224407 0.0506325 -0.0101693 -0.0203759
22222022 2ab 0.0224407 -0.0506325 0.0101693 0.0203759
TOTAL ENERGIES -188.73030193 -188.56941006 -188.43590869
-188.34935904
CI vector for state symmetry 2
==============================
222222a0 22b -0.6558592 0.0091999 0.0037856
222222b0 22a 0.6558592 -0.0091999 -0.0037856
22222b20 22a 0.0004908 0.6482358 0.0230890
22222a20 22b -0.0004908 -0.6482358 -0.0230890
2222222a 2b0 0.0012597 -0.0328650 0.6105512
2222222b 2a0 -0.0012597 0.0328650 -0.6105512
2222222b 20a 0.0029658 0.0071907 0.2414077
2222222a 20b -0.0029658 -0.0071907 -0.2414077
222222a0 2b2 0.2036733 0.0135174 0.0064405
222222b0 2a2 -0.2036733 -0.0135174 -0.0064405
22222b20 2a2 -0.0069192 -0.1460801 -0.0051998
22222a20 2b2 0.0069192 0.1460801 0.0051998
2222222a bab -0.0002265 -0.0085624 0.1146762
2222222b aba -0.0002265 -0.0085624 0.1146762
2222222a b20 -0.0012204 -0.0051565 0.1140340
2222222b a20 0.0012204 0.0051565 -0.1140340
2222222a 0b2 0.0003279 0.0064430 -0.1063578
2222222b 0a2 -0.0003279 -0.0064430 0.1063578
22222b20 a22 0.0155098 0.0901374 0.0028363
22222a20 b22 -0.0155098 -0.0901374 -0.0028363
222b2220 2a2 -0.0009716 0.0871056 0.0119332
222a2220 2b2 0.0009716 -0.0871056 -0.0119332
2222222a abb 0.0004252 0.0143577 -0.0819934
2222222b baa 0.0004252 0.0143577 -0.0819934
2222b220 22a -0.0012118 0.0804685 0.0415631
2222a220 22b 0.0012118 -0.0804685 -0.0415631
2222222b 02a 0.0003886 -0.0007590 -0.0732820
2222222a 02b -0.0003886 0.0007590 0.0732820
222222a0 b22 -0.0682494 -0.0378660 -0.0043599
222222b0 a22 0.0682494 0.0378660 0.0043599
222220b2 22a -0.0655744 0.0132891 0.0034985
222220a2 22b 0.0655744 -0.0132891 -0.0034985
22222abb 22a -0.0542568 0.0612535 0.0104598
22222baa 22b -0.0542568 0.0612535 0.0104598
2222222a b02 -0.0005636 0.0018953 -0.0553379
2222222b a02 0.0005636 -0.0018953 0.0553379
2222202b 22a -0.0327598 -0.0551491 -0.0104575
2222202a 22b 0.0327598 0.0551491 0.0104575
2222b220 2a2 0.0000990 0.0524889 -0.0184734
2222a220 2b2 -0.0000990 -0.0524889 0.0184734
222b2220 a22 -0.0073403 -0.0506949 -0.0058608
222a2220 b22 0.0073403 0.0506949 0.0058608
TOTAL ENERGIES -188.65011929 -188.46451127 -188.43453361
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1226.25 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 5 7.61 700 1000 520 2100 2140
GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL MULTI HF-SCF INT
CPU TIMES * 82.06 34.03 19.70 28.21
REAL TIME * 89.76 SEC
DISK USED * 4.22 GB
**********************************************************************************************************************************
Secondary working directories : /scratch/behnam/molpro/97904/molpro.H8AYbGYRta
Wavefunction directory : /home/behnam/wfu/
Main file repository : /scratch/behnam/molpro/97904/molpro.H8AYbGYRta/
id : tcheid
Nodes nprocs
node09.service 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (934), CPU time= 0.01 sec
***,CH2OO
gprint,basis
gexpec,dm,sm,qm
!
basis=aug-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,11,3
frozen,3,0
wf,24,1,0;state,4;wf,24,2,0;state,3
natorb,ci,print;
thresh,0.03
orbprint,20}
{RS2-F12,nocheck,shift=0.25
wf,24,1,0;
maxit,200,400;
orbital;
state,4,1,2,3,4
thresh,printci=0.03
print,ref=0,ref=1}
{RS2-F12,nocheck,shift=0.25
wf,24,2,0;
maxit,200,400;
orbital;
state,3,1,2,3
thresh,printci=0.03
print,ref=0,ref=1}
Commands initialized (763), CPU time= 0.01 sec, 617 directives.
Default parameters read. Elapsed time= 0.09 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: 17-Jun-21 TIME: 11:01:57
**********************************************************************************************************************************
SHA1: 8dbd9ae1082e4ce945b0f27595c9eb2d4aa09004
**********************************************************************************************************************************
Variable memory set to 1000000000 words, buffer space
SETTING BASIS = AUG-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 D vtz-f12-diff selected for orbital group 1
Library entry C F cc-pVTZ-F12 selected for orbital group 1
Library entry C F vtz-f12-diff 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 D vtz-f12-diff selected for orbital group 2
Library entry O F cc-pVTZ-F12 selected for orbital group 2
Library entry O F vtz-f12-diff 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 P vtz-f12-diff selected for orbital group 3
Library entry H D cc-pVTZ-F12 selected for orbital group 3
Library entry H D vtz-f12-diff 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 33980.000000 0.000091 -0.000019 0.000000 0.000000 0.000000
2.1 A' 5089.000000 0.000704 -0.000151 0.000000 0.000000 0.000000
3.1 A' 1157.000000 0.003693 -0.000785 0.000000 0.000000 0.000000
4.1 A' 326.600000 0.015360 -0.003324 0.000000 0.000000 0.000000
5.1 A' 106.100000 0.052929 -0.011512 0.000000 0.000000 0.000000
38.110000 0.147043 -0.034160 0.000000 0.000000 0.000000
14.750000 0.305631 -0.077173 0.000000 0.000000 0.000000
6.035000 0.399345 -0.141493 0.000000 0.000000 0.000000
2.530000 0.217051 -0.118019 0.000000 0.000000 0.000000
0.735500 0.015894 0.273806 1.000000 0.000000 0.000000
0.290500 -0.003084 0.586510 0.000000 1.000000 0.000000
0.111100 0.000978 0.285430 0.000000 0.000000 1.000000
6.1 A' 1 1s 0.041450 1.000000
7.1 A' 1 2py 34.510000 0.005378
7.915000 0.036132
2.368000 0.142493
0.813200 0.342150
0.289000 0.463864
0.100700 0.250028
8.1 A' 1 2pz 34.510000 0.005378
7.915000 0.036132
2.368000 0.142493
0.813200 0.342150
0.289000 0.463864
0.100700 0.250028
9.1 A' 1 2py 34.510000 0.000000
7.915000 0.000000
2.368000 1.000000
0.813200 0.000000
0.289000 0.000000
0.100700 0.000000
10.1 A' 1 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 1.000000
0.813200 0.000000
0.289000 0.000000
0.100700 0.000000
11.1 A' 1 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 1.000000
0.289000 0.000000
0.100700 0.000000
12.1 A' 1 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 1.000000
0.289000 0.000000
0.100700 0.000000
13.1 A' 1 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 1.000000
0.100700 0.000000
14.1 A' 1 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 1.000000
0.100700 0.000000
15.1 A' 1 2py 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 0.000000
0.100700 1.000000
16.1 A' 1 2pz 34.510000 0.000000
7.915000 0.000000
2.368000 0.000000
0.813200 0.000000
0.289000 0.000000
0.100700 1.000000
17.1 A' 1 2py 0.032180 1.000000
18.1 A' 1 2pz 0.032180 1.000000
19.1 A' 1 3d0 2.280500 1.000000
20.1 A' 1 3d2+ 2.280500 1.000000
21.1 A' 1 3d1- 2.280500 1.000000
22.1 A' 1 3d0 0.783400 1.000000
23.1 A' 1 3d2+ 0.783400 1.000000
24.1 A' 1 3d1- 0.783400 1.000000
25.1 A' 1 3d0 0.269100 1.000000
26.1 A' 1 3d2+ 0.269100 1.000000
27.1 A' 1 3d1- 0.269100 1.000000
28.1 A' 1 3d0 0.091600 1.000000
29.1 A' 1 3d2+ 0.091600 1.000000
30.1 A' 1 3d1- 0.091600 1.000000
31.1 A' 1 4f1- 1.037100 1.000000
32.1 A' 1 4f0 1.037100 1.000000
33.1 A' 1 4f3- 1.037100 1.000000
34.1 A' 1 4f2+ 1.037100 1.000000
35.1 A' 1 4f1- 0.345900 1.000000
36.1 A' 1 4f0 0.345900 1.000000
37.1 A' 1 4f3- 0.345900 1.000000
38.1 A' 1 4f2+ 0.345900 1.000000
39.1 A' 1 4f1- 0.125500 1.000000
40.1 A' 1 4f0 0.125500 1.000000
41.1 A' 1 4f3- 0.125500 1.000000
42.1 A' 1 4f2+ 0.125500 1.000000
43.1 A' 2 1s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000
44.1 A' 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000
45.1 A' 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000
46.1 A' 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000
47.1 A' 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000
69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000
26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000
11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000
4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000
1.428000 0.017594 0.288979 1.000000 0.000000 0.000000
0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000
0.206700 0.000954 0.277624 0.000000 0.000000 1.000000
48.1 A' 2 1s 0.069590 1.000000
49.1 A' 2 2py 63.420000 0.006044
14.660000 0.041799
4.459000 0.161143
1.531000 0.356731
0.530200 0.448309
0.175000 0.244940
50.1 A' 2 2pz 63.420000 0.006044
14.660000 0.041799
4.459000 0.161143
1.531000 0.356731
0.530200 0.448309
0.175000 0.244940
51.1 A' 2 2py 63.420000 0.000000
14.660000 0.000000
4.459000 1.000000
1.531000 0.000000
0.530200 0.000000
0.175000 0.000000
52.1 A' 2 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 1.000000
1.531000 0.000000
0.530200 0.000000
0.175000 0.000000
53.1 A' 2 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 1.000000
0.530200 0.000000
0.175000 0.000000
54.1 A' 2 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 1.000000
0.530200 0.000000
0.175000 0.000000
55.1 A' 2 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 1.000000
0.175000 0.000000
56.1 A' 2 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 1.000000
0.175000 0.000000
57.1 A' 2 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 0.000000
0.175000 1.000000
58.1 A' 2 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 0.000000
0.175000 1.000000
59.1 A' 2 2py 0.053480 1.000000
60.1 A' 2 2pz 0.053480 1.000000
61.1 A' 2 3d0 3.342200 1.000000
62.1 A' 2 3d2+ 3.342200 1.000000
63.1 A' 2 3d1- 3.342200 1.000000
64.1 A' 2 3d0 1.149100 1.000000
65.1 A' 2 3d2+ 1.149100 1.000000
66.1 A' 2 3d1- 1.149100 1.000000
67.1 A' 2 3d0 0.395100 1.000000
68.1 A' 2 3d2+ 0.395100 1.000000
69.1 A' 2 3d1- 0.395100 1.000000
70.1 A' 2 3d0 0.135400 1.000000
71.1 A' 2 3d2+ 0.135400 1.000000
72.1 A' 2 3d1- 0.135400 1.000000
73.1 A' 2 4f1- 1.495600 1.000000
74.1 A' 2 4f0 1.495600 1.000000
75.1 A' 2 4f3- 1.495600 1.000000
76.1 A' 2 4f2+ 1.495600 1.000000
77.1 A' 2 4f1- 0.537900 1.000000
78.1 A' 2 4f0 0.537900 1.000000
79.1 A' 2 4f3- 0.537900 1.000000
80.1 A' 2 4f2+ 0.537900 1.000000
81.1 A' 2 4f1- 0.193500 1.000000
82.1 A' 2 4f0 0.193500 1.000000
83.1 A' 2 4f3- 0.193500 1.000000
84.1 A' 2 4f2+ 0.193500 1.000000
85.1 A' 3 1s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000
86.1 A' 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000
87.1 A' 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000
88.1 A' 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000
89.1 A' 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000
69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000
26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000
11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000
4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000
1.428000 0.017594 0.288979 1.000000 0.000000 0.000000
0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000
0.206700 0.000954 0.277624 0.000000 0.000000 1.000000
90.1 A' 3 1s 0.069590 1.000000
91.1 A' 3 2py 63.420000 0.006044
14.660000 0.041799
4.459000 0.161143
1.531000 0.356731
0.530200 0.448309
0.175000 0.244940
92.1 A' 3 2pz 63.420000 0.006044
14.660000 0.041799
4.459000 0.161143
1.531000 0.356731
0.530200 0.448309
0.175000 0.244940
93.1 A' 3 2py 63.420000 0.000000
14.660000 0.000000
4.459000 1.000000
1.531000 0.000000
0.530200 0.000000
0.175000 0.000000
94.1 A' 3 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 1.000000
1.531000 0.000000
0.530200 0.000000
0.175000 0.000000
95.1 A' 3 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 1.000000
0.530200 0.000000
0.175000 0.000000
96.1 A' 3 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 1.000000
0.530200 0.000000
0.175000 0.000000
97.1 A' 3 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 1.000000
0.175000 0.000000
98.1 A' 3 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 1.000000
0.175000 0.000000
99.1 A' 3 2py 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 0.000000
0.175000 1.000000
100.1 A' 3 2pz 63.420000 0.000000
14.660000 0.000000
4.459000 0.000000
1.531000 0.000000
0.530200 0.000000
0.175000 1.000000
101.1 A' 3 2py 0.053480 1.000000
102.1 A' 3 2pz 0.053480 1.000000
103.1 A' 3 3d0 3.342200 1.000000
104.1 A' 3 3d2+ 3.342200 1.000000
105.1 A' 3 3d1- 3.342200 1.000000
106.1 A' 3 3d0 1.149100 1.000000
107.1 A' 3 3d2+ 1.149100 1.000000
108.1 A' 3 3d1- 1.149100 1.000000
109.1 A' 3 3d0 0.395100 1.000000
110.1 A' 3 3d2+ 0.395100 1.000000
111.1 A' 3 3d1- 0.395100 1.000000
112.1 A' 3 3d0 0.135400 1.000000
113.1 A' 3 3d2+ 0.135400 1.000000
114.1 A' 3 3d1- 0.135400 1.000000
115.1 A' 3 4f1- 1.495600 1.000000
116.1 A' 3 4f0 1.495600 1.000000
117.1 A' 3 4f3- 1.495600 1.000000
118.1 A' 3 4f2+ 1.495600 1.000000
119.1 A' 3 4f1- 0.537900 1.000000
120.1 A' 3 4f0 0.537900 1.000000
121.1 A' 3 4f3- 0.537900 1.000000
122.1 A' 3 4f2+ 0.537900 1.000000
123.1 A' 3 4f1- 0.193500 1.000000
124.1 A' 3 4f0 0.193500 1.000000
125.1 A' 3 4f3- 0.193500 1.000000
126.1 A' 3 4f2+ 0.193500 1.000000
127.1 A' 4 1s 82.640000 0.002006 0.000000 0.000000 0.000000
128.1 A' 12.410000 0.015343 0.000000 0.000000 0.000000
129.1 A' 2.824000 0.075579 0.000000 0.000000 0.000000
130.1 A' 0.797700 0.256875 1.000000 0.000000 0.000000
0.258100 0.497368 0.000000 1.000000 0.000000
0.089890 0.296133 0.000000 0.000000 1.000000
131.1 A' 4 2py 1.551300 1.000000
132.1 A' 4 2pz 1.551300 1.000000
133.1 A' 4 2py 0.558000 1.000000
134.1 A' 4 2pz 0.558000 1.000000
135.1 A' 4 2py 0.200700 1.000000
136.1 A' 4 2pz 0.200700 1.000000
137.1 A' 4 2py 0.059400 1.000000
138.1 A' 4 2pz 0.059400 1.000000
139.1 A' 4 3d0 0.464800 1.000000
140.1 A' 4 3d2+ 0.464800 1.000000
141.1 A' 4 3d1- 0.464800 1.000000
142.1 A' 4 3d0 0.106500 1.000000
143.1 A' 4 3d2+ 0.106500 1.000000
144.1 A' 4 3d1- 0.106500 1.000000
145.1 A' 5 1s 82.640000 0.002006 0.000000 0.000000 0.000000
146.1 A' 12.410000 0.015343 0.000000 0.000000 0.000000
147.1 A' 2.824000 0.075579 0.000000 0.000000 0.000000
148.1 A' 0.797700 0.256875 1.000000 0.000000 0.000000
0.258100 0.497368 0.000000 1.000000 0.000000
0.089890 0.296133 0.000000 0.000000 1.000000
149.1 A' 5 2py 1.551300 1.000000
150.1 A' 5 2pz 1.551300 1.000000
151.1 A' 5 2py 0.558000 1.000000
152.1 A' 5 2pz 0.558000 1.000000
153.1 A' 5 2py 0.200700 1.000000
154.1 A' 5 2pz 0.200700 1.000000
155.1 A' 5 2py 0.059400 1.000000
156.1 A' 5 2pz 0.059400 1.000000
157.1 A' 5 3d0 0.464800 1.000000
158.1 A' 5 3d2+ 0.464800 1.000000
159.1 A' 5 3d1- 0.464800 1.000000
160.1 A' 5 3d0 0.106500 1.000000
161.1 A' 5 3d2+ 0.106500 1.000000
162.1 A' 5 3d1- 0.106500 1.000000
1.2 A" 1 2px 34.510000 0.005378 0.000000 0.000000 0.000000 0.000000
2.2 A" 7.915000 0.036132 0.000000 0.000000 0.000000 0.000000
3.2 A" 2.368000 0.142493 1.000000 0.000000 0.000000 0.000000
4.2 A" 0.813200 0.342150 0.000000 1.000000 0.000000 0.000000
5.2 A" 0.289000 0.463864 0.000000 0.000000 1.000000 0.000000
0.100700 0.250028 0.000000 0.000000 0.000000 1.000000
6.2 A" 1 2px 0.032180 1.000000
7.2 A" 1 3d2- 2.280500 1.000000
8.2 A" 1 3d1+ 2.280500 1.000000
9.2 A" 1 3d2- 0.783400 1.000000
10.2 A" 1 3d1+ 0.783400 1.000000
11.2 A" 1 3d2- 0.269100 1.000000
12.2 A" 1 3d1+ 0.269100 1.000000
13.2 A" 1 3d2- 0.091600 1.000000
14.2 A" 1 3d1+ 0.091600 1.000000
15.2 A" 1 4f1+ 1.037100 1.000000
16.2 A" 1 4f3+ 1.037100 1.000000
17.2 A" 1 4f2- 1.037100 1.000000
18.2 A" 1 4f1+ 0.345900 1.000000
19.2 A" 1 4f3+ 0.345900 1.000000
20.2 A" 1 4f2- 0.345900 1.000000
21.2 A" 1 4f1+ 0.125500 1.000000
22.2 A" 1 4f3+ 0.125500 1.000000
23.2 A" 1 4f2- 0.125500 1.000000
24.2 A" 2 2px 63.420000 0.006044 0.000000 0.000000 0.000000 0.000000
25.2 A" 14.660000 0.041799 0.000000 0.000000 0.000000 0.000000
26.2 A" 4.459000 0.161143 1.000000 0.000000 0.000000 0.000000
27.2 A" 1.531000 0.356731 0.000000 1.000000 0.000000 0.000000
28.2 A" 0.530200 0.448309 0.000000 0.000000 1.000000 0.000000
0.175000 0.244940 0.000000 0.000000 0.000000 1.000000
29.2 A" 2 2px 0.053480 1.000000
30.2 A" 2 3d2- 3.342200 1.000000
31.2 A" 2 3d1+ 3.342200 1.000000
32.2 A" 2 3d2- 1.149100 1.000000
33.2 A" 2 3d1+ 1.149100 1.000000
34.2 A" 2 3d2- 0.395100 1.000000
35.2 A" 2 3d1+ 0.395100 1.000000
36.2 A" 2 3d2- 0.135400 1.000000
37.2 A" 2 3d1+ 0.135400 1.000000
38.2 A" 2 4f1+ 1.495600 1.000000
39.2 A" 2 4f3+ 1.495600 1.000000
40.2 A" 2 4f2- 1.495600 1.000000
41.2 A" 2 4f1+ 0.537900 1.000000
42.2 A" 2 4f3+ 0.537900 1.000000
43.2 A" 2 4f2- 0.537900 1.000000
44.2 A" 2 4f1+ 0.193500 1.000000
45.2 A" 2 4f3+ 0.193500 1.000000
46.2 A" 2 4f2- 0.193500 1.000000
47.2 A" 3 2px 63.420000 0.006044 0.000000 0.000000 0.000000 0.000000
48.2 A" 14.660000 0.041799 0.000000 0.000000 0.000000 0.000000
49.2 A" 4.459000 0.161143 1.000000 0.000000 0.000000 0.000000
50.2 A" 1.531000 0.356731 0.000000 1.000000 0.000000 0.000000
51.2 A" 0.530200 0.448309 0.000000 0.000000 1.000000 0.000000
0.175000 0.244940 0.000000 0.000000 0.000000 1.000000
52.2 A" 3 2px 0.053480 1.000000
53.2 A" 3 3d2- 3.342200 1.000000
54.2 A" 3 3d1+ 3.342200 1.000000
55.2 A" 3 3d2- 1.149100 1.000000
56.2 A" 3 3d1+ 1.149100 1.000000
57.2 A" 3 3d2- 0.395100 1.000000
58.2 A" 3 3d1+ 0.395100 1.000000
59.2 A" 3 3d2- 0.135400 1.000000
60.2 A" 3 3d1+ 0.135400 1.000000
61.2 A" 3 4f1+ 1.495600 1.000000
62.2 A" 3 4f3+ 1.495600 1.000000
63.2 A" 3 4f2- 1.495600 1.000000
64.2 A" 3 4f1+ 0.537900 1.000000
65.2 A" 3 4f3+ 0.537900 1.000000
66.2 A" 3 4f2- 0.537900 1.000000
67.2 A" 3 4f1+ 0.193500 1.000000
68.2 A" 3 4f3+ 0.193500 1.000000
69.2 A" 3 4f2- 0.193500 1.000000
70.2 A" 4 2px 1.551300 1.000000
71.2 A" 4 2px 0.558000 1.000000
72.2 A" 4 2px 0.200700 1.000000
73.2 A" 4 2px 0.059400 1.000000
74.2 A" 4 3d2- 0.464800 1.000000
75.2 A" 4 3d1+ 0.464800 1.000000
76.2 A" 4 3d2- 0.106500 1.000000
77.2 A" 4 3d1+ 0.106500 1.000000
78.2 A" 5 2px 1.551300 1.000000
79.2 A" 5 2px 0.558000 1.000000
80.2 A" 5 2px 0.200700 1.000000
81.2 A" 5 2px 0.059400 1.000000
82.2 A" 5 3d2- 0.464800 1.000000
83.2 A" 5 3d1+ 0.464800 1.000000
84.2 A" 5 3d2- 0.106500 1.000000
85.2 A" 5 3d1+ 0.106500 1.000000
NUCLEAR CHARGE: 24
NUMBER OF PRIMITIVE AOS: 324
NUMBER OF SYMMETRY AOS: 281
NUMBER OF CONTRACTIONS: 247 ( 162A' + 85A" )
NUMBER OF CORE ORBITALS: 3 ( 3A' + 0A" )
NUMBER OF VALENCE ORBITALS: 14 ( 11A' + 3A" )
NUCLEAR REPULSION ENERGY 70.02306351
Eigenvalues of metric
1 0.360E-04 0.542E-04 0.644E-04 0.887E-04 0.135E-03 0.222E-03 0.276E-03 0.364E-03
2 0.465E-03 0.655E-03 0.698E-03 0.102E-02 0.119E-02 0.209E-02 0.242E-02 0.379E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1355.284 MB (compressed) written to integral file ( 59.5%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 238618441. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 284525629. AND WROTE 233598804. INTEGRALS IN 675 RECORDS. CPU TIME: 3.71 SEC, REAL TIME: 5.09 SEC
SORT2 READ 233598804. AND WROTE 238618441. INTEGRALS IN 5170 RECORDS. CPU TIME: 6.19 SEC, REAL TIME: 7.02 SEC
FILE SIZES: FILE 1: 1387.0 MBYTE, FILE 4: 2831.2 MBYTE, TOTAL: 4218.2 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 1200.75 500 610 700 900 950 970 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 * 28.33 28.21
REAL TIME * 31.83 SEC
DISK USED * 4.22 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 -188.52620764 276.398284 0.00000 0.03791 -3.33585 0 start
2 0.000D+00 0.857D-02 -188.56834766 277.445893 0.00000 0.40564 -1.38195 1 diag
3 0.812D-02 0.749D-02 -188.63836826 278.036581 0.00000 0.23681 -2.29011 2 diag
4 0.436D-02 0.104D-02 -188.64079319 277.586158 0.00000 0.25234 -2.21963 3 diag
5 0.742D-03 0.385D-03 -188.64153930 277.840618 0.00000 0.26847 -2.24083 4 diag
6 0.461D-03 0.226D-03 -188.64174841 277.776638 0.00000 0.26415 -2.23141 5 diag
7 0.234D-03 0.997D-04 -188.64181619 277.803681 0.00000 0.27051 -2.24011 6 diag
8 0.181D-03 0.327D-04 -188.64182192 277.807955 0.00000 0.27018 -2.24234 7 diag
9 0.517D-04 0.106D-04 -188.64182266 277.808393 0.00000 0.27036 -2.24434 8 diag
10 0.188D-04 0.539D-05 -188.64182283 277.808866 0.00000 0.27050 -2.24544 9 orth
11 0.117D-04 0.119D-05 -188.64182284 277.808889 0.00000 0.27053 -2.24571 9 diag
12 0.246D-05 0.279D-06 -188.64182284 277.808868 0.00000 0.27053 -2.24573 0 orth
Final occupancy: 10 2
!RHF STATE 1.1 Energy -188.641822839337
Nuclear energy 70.02306351
One-electron energy -397.56932055
Two-electron energy 138.90443419
Virial quotient -1.00110293
!RHF STATE 1.1 Dipole moment 0.00000000 0.27052504 -2.24572525
Dipole moment /Debye 0.00000000 0.68756103 -5.70769039
!RHF expec <1.1|XX|1.1> -12.921944182024
!RHF expec <1.1|YY|1.1> -12.118536541879
!RHF expec <1.1|ZZ|1.1> -11.521628364936
!RHF expec <1.1|YZ|1.1> -0.911617917844
!RHF expec <1.1|QMXX|1.1> -1.101861728617
!RHF expec <1.1|QMYY|1.1> 0.103249731601
!RHF expec <1.1|QMZZ|1.1> 0.998611997016
!RHF expec <1.1|QMYZ|1.1> -1.367426876766
!RHF expec <1.1|QMRR|1.1> -36.562109088839
ELECTRON ORBITALS
=================
Orbital Occupation Energy Coefficients
1.1 2.00000 -20.72936 2 1s 1.00069
2.1 2.00000 -20.52715 3 1s 1.00059
3.1 2.00000 -11.39404 1 1s 1.00085
4.1 2.00000 -1.56000 1 1s 0.28864 2 1s 0.79466 3 1s 0.36196
5.1 2.00000 -1.19579 1 1s -0.41790 2 2pz 0.41554 3 1s 0.73491
6.1 2.00000 -0.92336 1 1s 0.65747 2 1s -0.40682 3 1s 0.30737 4 1s 0.38727 5 1s 0.46258
7.1 2.00000 -0.76872 1 2pz 0.55064 2 2py 0.56521 4 1s -0.57201
8.1 2.00000 -0.71984 1 2py 0.53800 2 2pz 0.53613 3 1s -0.36063 5 1s 0.50897
9.1 2.00000 -0.58353 1 2py 0.33986 2 2py -0.55682 2 2pz -0.32454 3 2pz 0.41081 4 1s -0.44857
5 1s 0.42446
10.1 2.00000 -0.42072 2 2py -0.31140 3 2py 0.82037 3 2pz -0.39777
11.1 0.00000 0.02814 1 1s 0.69899 1 1s 3.06695 1 1s 3.29388 1 2py 1.19644 1 2pz -0.44229
1 2pz -2.17039 2 1s -0.47823 2 1s 0.78463 2 2py -0.33066 2 2pz 0.94463
2 2pz 2.58538 2 3d1- 0.27676 3 1s -0.57690 3 1s -2.93933 3 2py 0.30432
3 2py 0.58423 3 2pz 0.41287 4 1s -0.38993 4 1s -0.28173 4 2py -0.45311
4 2pz 1.08127 5 1s -0.73806 5 1s -2.44628 5 2py 0.25410 5 2py 0.26951
5 2pz 0.78284
12.1 0.00000 0.04835 1 1s -0.41850 1 2py 1.28707 1 2pz -0.73071 1 2py 3.19034 1 2pz 0.63783
1 3d1- 0.47794 2 2py -0.46463 2 2pz -0.70074 2 2py -1.33962 2 2pz -1.54615
2 3d2+ 0.25194 3 1s 0.33068 3 1s 1.64349 3 2pz -0.29717 3 2py -0.53769
4 1s -0.32439 4 1s -1.86982 4 2py -0.97455 4 2pz -0.49065 5 1s 0.39271
5 2py -0.30179 5 2py -1.35399 5 2pz -0.36886 5 3d2+ -0.27133
13.1 0.00000 0.07317 1 1s 0.50433 1 1s 5.74585 1 1s 3.94303 1 2py -0.61193 1 2pz 2.16931
1 2pz 2.66958 1 3d0 0.74427 1 3d1- -0.28185 2 1s -1.05579 2 1s -3.67358
2 2pz 0.57924 2 2py -0.33468 2 2pz -0.96828 3 1s -0.54501 3 1s -0.79879
3 2pz 0.55218 3 2py -0.32265 3 2pz 0.28548 4 1s -0.67391 4 1s -1.91773
4 2pz -0.45871 4 2py -0.35364 4 2pz -0.78192 5 1s -0.78106 5 1s -1.59946
5 2py 0.57183 5 2py 0.37469 5 2pz -0.75712
14.1 0.00000 0.11519 1 1s -0.32992 1 1s -1.39119 1 2py -0.35010 1 2pz -0.85304 1 2py -1.82364
1 2pz -2.17188 1 2py 0.84441 1 2pz 1.12075 1 3d1- 0.34306 1 3d0 0.33312
1 3d2+ 0.38236 2 1s 2.67758 2 1s 11.12646 2 2py 1.00723 2 2pz 0.41746
2 2py 1.07902 2 3d0 0.25247 2 3d0 0.75688 2 3d1- 0.47636 3 1s -1.95537
3 1s -7.29651 3 2py 0.70611 3 2pz 1.42926 3 2py 0.70701 3 2pz 2.50164
3 3d0 -0.33256 3 3d1- -0.26480 4 1s -1.24895 4 1s -5.82462 4 2py -0.25049
4 2pz -0.91415 4 2py -0.88544 4 2pz -3.26934 4 3d0 -0.44283 5 1s 0.84470
5 1s 4.27380 5 2py -0.53036 5 2py -1.16840 5 2pz 0.51409
15.1 0.00000 0.11782 1 1s 0.70179 1 1s 1.47448 1 1s -5.00443 1 2py 0.29234 1 2pz -0.34967
1 2py 0.57738 1 2pz -1.40015 1 2pz 0.70401 1 3d2+ 1.14739 2 1s 0.32788
2 1s 2.58436 2 2pz -0.96638 2 2pz -1.84290 3 1s 0.57749 3 1s 3.22801
3 2pz -0.67128 3 2pz -0.85648 4 1s -1.09624 4 2py -0.48428 4 2py -1.97168
4 2pz -1.69946 4 3d1- -0.42663 5 1s 0.41328 5 2py 0.50117 5 2py 2.40527
5 2pz -0.73893 5 3d0 0.25616 5 3d2+ 0.41653
16.1 0.00000 0.14033 1 1s 0.76412 1 1s 1.31325 1 1s -2.39034 1 2py 0.39197 1 2pz 0.67838
1 2py 1.39830 1 2pz 2.46890 1 2py -2.49850 1 3d0 -0.53801 1 3d2+ 0.75941
1 3d1- 1.06049 2 1s 1.21044 2 1s 3.97953 2 2py -0.27635 2 2pz 0.73804
2 2pz 2.01489 2 3d0 -0.37365 2 3d1- 0.99488 3 1s -0.78216 3 1s -3.19877
3 2pz 0.92238 3 2py 0.98334 3 2pz 1.18310 3 3d0 -0.42186 4 1s 0.87078
4 1s 4.40956 4 2py 0.64537 4 2pz 0.30420 4 2py 2.11574 4 3d2+ -0.38999
5 1s -0.25705 5 1s -2.63350 5 2py 0.46479 5 2pz -0.26703 5 2py 3.38326
5 2pz -1.42930 5 3d0 0.36863 5 3d2+ 0.38261
17.1 0.00000 0.14864 1 1s -2.24887 1 1s 2.86353 1 2py 0.56090 1 2pz 0.45831 1 2py 4.11799
1 2pz 2.53186 1 2py -1.23555 1 2pz -5.46078 1 3d1- -0.35645 1 3d0 0.93762
1 3d2+ 0.27804 1 3d1- -1.76726 2 1s 6.01265 2 2pz 2.02601 2 2py 1.76572
2 2pz 7.91358 2 3d0 1.11876 2 3d1- 0.39807 3 1s -2.60177 3 1s -11.86232
3 2py 1.27377 3 2pz 1.24236 3 2py 2.43992 3 2pz 2.46190 3 3d2+ 0.31748
3 3d1- -0.29631 4 1s 1.05356 4 1s 9.57770 4 2pz 1.00319 4 2py -1.15866
4 2pz 6.21534 4 3d0 0.56976 5 1s -0.95145 5 1s -3.47095 5 2py 0.42291
5 2pz 0.33815 5 2py 1.17759 5 2pz 2.66774 5 3d1- -0.31831
18.1 0.00000 0.16282 1 1s -0.60851 1 1s 0.27541 1 2py 0.98251 1 2pz -0.27536 1 2py 2.98570
1 2pz 1.34144 1 2py -5.13346 1 3d0 -0.55887 1 3d2+ -0.40184 1 3d0 -1.62011
1 3d2+ -1.45353 1 3d1- -0.58514 2 1s 1.39465 2 1s 7.56195 2 2py 1.62718
2 2py 5.49270 2 3d2+ -0.41460 2 3d1- -0.84810 3 1s -0.32309 3 1s -3.36529
3 2py 0.49509 3 2pz 0.34252 3 2py 0.58256 3 2pz 0.38578 3 3d1- -0.26751
4 1s 0.77883 4 1s 5.72807 4 2py 0.35051 4 2py 3.39272 4 2pz 0.60502
4 3d1- 0.30511 5 1s -1.70060 5 1s -11.13887 5 2py 1.17788 5 2py 4.52743
5 2pz -0.52337 5 3d2+ 0.30875
19.1 0.00000 0.17926 1 1s 1.20949 1 1s 3.03757 1 1s 0.49148 1 2pz 0.52985 1 2py 2.26198
1 2pz 1.29017 1 2py -0.89586 1 2pz -1.25585 1 3d1- -0.29006 1 3d0 -2.16057
1 3d2+ -0.84077 1 3d1- -1.27708 2 1s -1.10902 2 1s -6.15311 2 2py -1.06287
2 2pz 0.91360 2 2py -2.27845 2 2pz 1.03412 2 3d2+ 0.35014 3 1s 0.64648
3 1s 2.80543 3 2pz -0.57418 3 2pz -1.53588 3 3d0 0.35358 4 1s 0.72403
4 1s 6.76484 4 2py 0.39675 4 2py 3.79522 4 2pz -0.93722 4 3d0 -0.50521
5 1s -0.78132 5 1s -6.26564 5 2py 0.27886 5 2pz 0.69173 5 2py 1.30119
5 2pz 4.98709 5 3d1- -0.85398
20.1 0.00000 0.19212 1 1s 0.53070 1 1s 3.16506 1 1s 0.70754 1 2pz -0.30059 1 2py 0.62566
1 2pz -0.94423 1 2pz -0.25316 1 3d2+ 0.31413 2 1s -1.30638 2 1s 0.35399
2 2py 1.31578 2 2pz -0.83859 2 2py 3.32368 2 3d0 -1.00111 2 3d2+ -0.80508
2 3d1- 1.08252 3 1s -0.86170 3 2py -1.85289 3 2pz 0.40770 3 2py -3.77683
3 2pz 0.67505 3 3d0 -0.51624 3 3d2+ -0.52302 3 3d1- 1.30687 4 1s -1.33759
4 2py -0.28598 4 2py -1.10041 4 2pz -0.36042 5 1s -0.48540 5 1s -1.17041
5 2py 1.29219 5 2pz 1.47901
21.1 0.00000 0.21823 1 1s 0.26987 1 1s -2.67432 1 1s -14.97379 1 1s -3.69958 1 2py 0.75541
1 2pz 0.38769 1 2py 3.34813 1 2pz 2.62412 1 2pz -1.82458 1 3d2+ 0.49451
1 3d0 -0.61570 1 3d1- -0.70253 2 1s 2.47590 2 1s 2.81088 2 2py 0.58583
2 2pz -2.36663 2 2py -0.96905 2 2pz -4.51489 2 3d0 0.29229 2 3d0 0.41321
2 3d1- -0.30457 3 1s 1.55360 3 2py -0.35758 3 2py -1.32747 3 2pz 2.22796
3 3d0 -0.49534 4 1s 2.75301 4 1s 11.70369 4 2py 1.13333 4 2pz 1.12586
4 2py 4.11388 4 2pz 2.03158 4 3d1- 0.52322 5 1s 1.23333 5 2py -0.64853
5 2pz 0.37997 5 2py 0.37704 5 2pz 4.18558 5 3d1- -0.48048
22.1 0.00000 0.24354 1 1s -0.72727 1 1s -11.92070 1 1s -2.92667 1 2py -1.38973 1 2pz 0.28543
1 2py -4.61601 1 2pz -2.49041 1 2pz -1.63845 1 3d0 -0.32130 1 3d2+ 0.50582
1 3d0 -0.90328 1 3d2+ 1.14130 1 3d1- 0.94512 1 4f0 -0.27713 2 1s 1.50815
2 1s 2.88870 2 2py 0.51203 2 2pz 1.16932 2 2py 0.32915 2 2pz 8.46805
2 3d0 -0.75789 3 1s -3.79824 3 2py 0.29346 3 2pz -0.36033 3 2py 3.08927
3 2pz -1.50900 3 3d0 0.45331 3 3d1- -0.32838 4 1s 1.09794 4 1s 1.28289
4 2py 0.28016 4 2pz 0.72794 4 2py -2.41876 4 2pz 1.48542 4 3d0 0.32648
5 1s 3.02838 5 1s 12.50598 5 2py -0.27692 5 2py -1.77215 5 2pz -0.56275
5 2py -2.81967 5 2pz -3.40447 5 3d1- 0.40769
23.1 0.00000 0.25315 1 1s 1.04809 1 1s 4.11322 1 1s -6.16982 1 2py 1.26596 1 2pz -0.59913
1 2py 11.82871 1 2pz -7.40109 1 2py -1.73561 1 2pz 1.04738 1 3d1- 0.99860
1 3d0 -3.28529 1 3d2+ -0.80526 1 3d1- 4.51122 1 4f3- -0.33771 2 1s 4.97588
2 1s 26.30015 2 2pz -0.28759 2 2pz -2.58975 2 2py 3.63430 2 2pz -4.52310
2 3d0 0.28075 2 3d2+ 0.53658 2 3d1- 0.90634 3 1s 0.69094 3 1s -1.50264
3 2py -0.31906 3 2pz -0.69412 3 2pz 0.94350 4 1s -0.97171 4 1s -5.47834
4 2pz -0.41733 4 2py 2.60735 4 2pz -3.49357 4 3d0 -0.26991 5 1s -2.20659
5 1s -19.03189 5 2py 0.80027 5 2py 4.93752 5 2pz -2.38136 5 3d0 0.34813
24.1 0.00000 0.27173 1 1s 3.78526 1 1s -0.27264 1 2py -0.28305 1 2py -1.40350 1 2pz -1.55350
1 2py -11.40964 1 2pz -8.98334 1 2py 1.78762 1 2pz 2.56109 1 3d0 0.52340
1 3d1- 0.67986 1 3d0 2.71735 1 3d2+ 0.91017 1 3d1- 2.52288 1 4f0 0.25286
1 4f2+ 0.31524 1 4f0 0.47152 1 4f2+ 0.53512 2 1s 2.29578 2 1s 8.61787
2 2py 0.44017 2 2py -1.33849 2 2pz -6.76855 2 3d0 0.31166 2 3d0 0.44529
3 1s -1.56208 3 1s -2.16859 3 2py 0.54328 3 2pz 1.24304 3 2py -1.06408
3 2pz 2.28147 3 3d0 -0.41497 3 3d1- -0.31579 4 1s -4.10246 4 1s -25.82112
4 2pz -0.34190 4 2pz -2.01962 4 2py -0.35418 4 2pz -5.92663 4 3d0 -0.37000
4 3d2+ -0.45626 5 1s 2.31376 5 1s 15.74938 5 2py -0.95757 5 2pz 0.60830
5 2py -3.22434 5 2pz 0.43186 5 3d1- -0.38359
25.1 0.00000 0.28946 1 1s -9.77836 1 1s -6.18043 1 2py -0.57221 1 2pz -0.43713 1 2py -6.22701
1 2pz -2.44756 1 2py 1.53930 1 2pz -0.74145 1 3d2+ 0.88193 1 3d1- -0.30535
1 3d0 1.67683 1 3d2+ 3.78692 1 3d1- -1.56636 1 4f2+ 0.29369 2 1s 0.69359
2 1s -1.89115 2 2pz -1.52614 2 2py -2.37813 2 2pz -0.53151 2 3d2+ -0.46261
3 1s 0.45288 3 1s 3.41812 3 2py -0.62559 3 2pz -0.55933 3 2pz -0.27645
4 1s 0.89979 4 1s -1.65278 4 2py -0.25459 4 2py -3.11880 4 2pz -0.77786
4 3d1- -0.38005 5 1s -0.32199 5 1s 3.58575 5 1s 16.61064 5 2py -0.30386
5 2py -0.77435 5 2pz 0.45288 5 2py -0.70203 5 2pz 1.26688 5 3d2+ 0.74874
26.1 0.00000 0.32079 1 1s -5.42162 1 1s 0.91946 1 2py 0.69223 1 2pz 0.93022 1 2py 7.01088
1 2pz 13.38429 1 2py -1.19116 1 2pz -1.42552 1 3d2+ 0.34942 1 3d1- -0.35753
1 3d0 -1.37718 1 3d1- -4.42718 1 4f1- 0.73306 1 4f0 -0.53016 1 4f2+ -0.59583
2 1s 1.31308 2 1s 4.92889 2 2py 1.15349 2 2pz 3.17603 2 2py 1.25064
2 2pz 11.31408 2 3d0 0.28560 2 3d1- 0.35836 2 3d0 2.25179 2 3d1- 1.74078
2 4f0 -0.43961 3 1s 0.30751 3 1s -4.39643 3 1s -16.93786 3 2py 1.38000
3 2pz 3.19206 3 2py 3.48217 3 2pz 1.27084 3 3d0 -0.26363 3 3d0 -0.39125
3 3d1- -0.35107 4 1s 3.11379 4 1s 23.38814 4 2py -0.53141 4 2pz 2.86893
4 3d0 -0.92972 4 3d2+ 1.03451 5 1s -5.37391 5 2pz -0.53238 5 2py 1.14329
5 3d2+ -0.36107
27.1 0.00000 0.34974 1 1s 1.71802 1 1s 3.84067 1 1s -0.81847 1 2py -0.27583 1 2pz 0.89403
1 2py -7.12013 1 2pz -2.15064 1 2py -0.73626 1 2pz 2.06190 1 3d1- 0.29660
1 3d0 1.10614 1 3d2+ 0.93331 1 3d1- 3.90072 1 4f1- 1.40740 1 4f0 0.56619
1 4f3- 0.43533 1 4f2+ 0.54429 2 1s 1.59749 2 1s -6.52572 2 2py -1.63894
2 2pz 0.60719 2 2py -2.69249 2 2pz -2.57711 2 3d0 -2.07228 2 3d2+ 0.36047
3 1s 1.68712 3 1s 5.67997 3 2py -0.93576 3 2pz 0.28559 3 2py 0.52724
3 2pz -0.49657 3 3d0 -0.50393 4 1s -10.01239 4 2py 0.71387 4 2pz -0.49633
4 2py 1.25215 4 2pz -1.73164 4 3d0 0.58704 4 3d1- 1.01842 5 1s 1.53621
5 1s 5.89811 5 2py 0.93111 5 2pz -0.57724 5 2py 0.56264 5 2pz -4.36218
5 3d0 -0.84310 5 3d2+ 0.89231 5 3d1- 0.75968
28.1 0.00000 0.37331 1 1s 6.14936 1 1s -0.49977 1 2py 0.71549 1 2py -1.40652 1 2pz 9.40172
1 2py -1.71383 1 2pz 0.53385 1 3d0 -0.52529 1 3d2+ -0.35432 1 3d1- -0.31182
1 3d0 -1.14144 1 3d2+ 1.19085 1 3d1- -2.25322 1 4f1- -1.73949 1 4f3- -0.66037
2 1s -2.85140 2 1s -10.93508 2 2py 1.03767 2 2py 0.81384 2 2pz 0.79793
2 3d0 -0.97712 2 3d2+ -1.54346 2 4f3- -0.26401 3 1s 0.33835 3 1s 3.67923
3 2py -0.59641 3 2pz 0.26239 3 2py -0.78678 3 2pz -0.70874 3 3d0 -0.71134
4 1s 0.92696 4 1s 10.75653 4 2py 0.45395 4 2pz 0.78056 4 2py 0.76561
4 3d0 -0.91037 4 3d2+ -1.33334 4 3d1- -1.30206 5 1s -2.02370 5 1s -4.32165
5 2py 0.76658 5 2pz -0.53122 5 2py 3.32252 5 2pz -0.64441 5 3d0 1.38013
5 3d2+ 0.98373 5 3d1- 1.05328
29.1 0.00000 0.37773 1 1s 0.87921 1 1s 6.24391 1 1s -1.03636 1 2py -0.70259 1 2py -1.68435
1 2pz -1.10567 1 2py 1.56010 1 2pz 3.10223 1 3d0 -5.19084 1 3d2+ -2.27251
1 4f1- 0.65566 1 4f0 -1.18657 1 4f3- 0.50056 1 4f2+ -0.35108 2 1s 0.25774
2 1s 0.55020 2 1s -23.02042 2 2py -0.30107 2 2pz -2.15493 2 2py -3.95104
2 2pz -5.64556 2 3d0 -2.65416 2 3d2+ 0.61850 2 3d1- -1.00692 2 4f1- -0.36570
2 4f0 -0.48224 3 1s -0.33853 3 1s 5.93771 3 1s 20.87445 3 2py -1.97049
3 2pz -2.28291 3 2py -2.13506 3 2pz -3.92316 3 3d0 -0.67141 3 3d2+ -0.28162
4 1s -0.34650 4 1s -3.21778 4 2py -0.49362 4 2pz -1.15860 4 2py 1.24950
4 2pz -5.05776 4 3d0 -1.29342 4 3d2+ 1.00481 5 1s 0.73075 5 1s -2.01350
5 2py -0.62754 5 2pz -0.47757 5 2py -1.72537 5 2pz -0.90353 5 3d0 0.26782
5 3d2+ -0.88457
30.1 0.00000 0.42040 1 1s 0.91864 1 1s 0.60549 1 2pz 0.90741 1 2py 0.78714 1 2pz 2.75890
1 2py -2.33239 1 2pz -1.35313 1 3d0 -0.72456 1 3d2+ -0.31934 1 3d1- -0.49401
1 3d0 -2.00450 1 3d1- -0.73327 1 4f1- -0.25879 1 4f0 0.42253 1 4f3- -0.60395
1 4f2+ -0.25771 2 1s -1.33521 2 1s 1.95048 2 2py -0.38089 2 2pz 2.04116
2 2py 0.57219 2 2pz 2.45469 2 3d1- 1.12393 3 1s -1.24620 3 1s -4.06647
3 2pz 0.65678 3 2py 0.27889 3 2pz 0.27180 3 3d0 0.41882 4 1s 1.52955
4 1s 9.76619 4 2py 1.60702 4 2py 5.13782 4 3d0 -0.87692 4 3d2+ -1.99278
4 3d1- 0.66329 5 1s -1.09838 5 1s -7.20312 5 2pz 0.83689 5 2py 2.60046
5 2pz 4.19332 5 3d2+ 0.51503 5 3d1- -1.35511
31.1 0.00000 0.43707 1 1s 0.91049 1 1s -1.11039 1 2py 1.22134 1 2py 0.73429 1 2pz -5.37888
1 2py -2.11976 1 2pz -0.76325 1 3d0 -1.22919 1 3d2+ -0.53451 1 3d1- -0.33073
1 3d0 -3.03783 1 3d2+ -4.09346 1 4f1- 2.57666 1 4f3- 0.81555 1 4f2+ -0.25105
2 1s 5.58148 2 1s -7.14624 2 2py 1.50199 2 2pz 0.48876 2 2py 1.05575
2 2pz -1.13939 2 3d0 -2.97724 2 3d2+ 0.66212 2 3d1- -4.18408 2 4f0 0.80389
2 4f2+ 0.47348 3 1s 3.98825 3 1s 8.15697 3 2pz -0.31924 3 2py 1.11888
3 2pz -1.13535 3 2py 0.31566 3 2pz -1.39607 3 3d2+ 0.73390 3 3d1- -1.24263
4 1s 2.71215 4 1s 5.40089 4 2pz 0.48862 4 2py 2.49894 4 2pz 1.52572
4 3d0 1.02149 4 3d2+ 1.26096 4 3d1- 0.77179 5 1s -1.25407 5 1s -11.64829
5 2py 2.61172 5 2py 2.74364 5 2pz 0.87534 5 3d0 -1.37113 5 3d2+ 1.49094
5 3d1- -0.68175
32.1 0.00000 0.45052 1 1s 2.03836 1 1s 0.67852 1 2pz 2.30583 1 2py 9.35238 1 2pz -0.52522
1 2py 0.99357 1 2pz -2.07451 1 3d0 0.26716 1 3d1- -0.55002 1 3d0 -2.06962
1 3d2+ 1.35416 1 3d1- 1.28915 1 4f0 0.40433 1 4f3- -0.54942 1 4f2+ 0.25612
2 1s -1.62187 2 1s -12.79232 2 2py -4.97962 2 2py -3.89824 2 2pz 1.87955
2 3d2+ 0.26997 2 3d1- 0.33655 2 3d0 -1.47315 2 3d2+ 1.04779 2 3d1- 0.99146
2 4f1- -0.54117 3 1s 3.37965 3 1s 7.25439 3 2pz -0.28089 3 2py -0.95201
3 2pz -2.03280 3 2py 0.33910 3 2pz -1.38548 3 3d0 0.25664 3 3d2+ 0.40397
4 1s 2.07421 4 1s 10.70689 4 2py 0.30721 4 2pz 1.83924 4 2pz 3.20563
4 3d0 1.45146 4 3d2+ -0.67484 4 3d1- -0.84700 5 1s -0.90070 5 1s -6.35576
5 2pz 0.64026 5 2pz 1.80823 5 3d2+ -0.75016 5 3d1- -0.86374
33.1 0.00000 0.48272 1 1s -3.34419 1 1s -5.78464 1 2py 1.16530 1 2pz 0.44164 1 2py -6.46507
1 2pz -2.06949 1 2pz -0.33742 1 3d0 -1.37529 1 3d1- -2.30977 1 4f1- -1.00265
1 4f0 -1.16074 1 4f3- 0.58158 2 1s -0.33696 2 1s -0.25871 2 1s -3.94045
2 2py 1.76449 2 2pz -0.40813 2 2py -0.90040 2 2pz -5.14665 2 3d0 0.25778
2 3d0 1.14852 2 3d2+ -0.30872 2 3d1- -0.81706 2 4f1- 0.29774 2 4f0 -0.27171
3 1s 5.04069 3 2py 0.54187 3 2pz -0.60015 3 2py -1.39368 3 2pz 0.44284
3 3d1- -0.47535 4 1s 1.42210 4 2py 1.16697 4 2pz 1.74672 4 2py 3.19264
4 2pz 0.96989 4 3d0 0.61849 4 3d1- 2.51897 5 1s 0.34149 5 1s 3.03097
5 2pz 0.67799 5 2py 0.26733 5 2pz 3.37364 5 3d0 2.41753 5 3d1- -0.81391
34.1 0.00000 0.49227 1 1s 0.38852 1 1s 0.29440 1 1s -2.93712 1 1s -15.71006 1 1s -0.95715
1 2pz 0.67417 1 2py 6.67861 1 2pz 8.33842 1 2py -0.80679 1 2pz -0.54530
1 3d0 -0.70152 1 3d1- -0.36305 1 3d0 0.74138 1 3d2+ 0.83659 1 3d1- -0.60063
1 4f0 -0.33554 1 4f2+ -0.26990 1 4f0 1.15784 1 4f3- -0.63515 2 1s -2.80618
2 1s 2.07933 2 2py 0.29133 2 2pz -3.52091 2 2py 1.73606 2 2pz 2.35321
2 3d0 -0.31678 2 3d1- -0.36864 2 3d0 -0.46745 2 3d2+ -0.81076 2 3d1- 0.59621
3 1s 1.00272 3 2py -2.14113 3 2pz -1.08365 3 2py 0.59759 3 2pz -0.58001
3 3d1- 0.28474 3 3d2+ -0.74007 3 3d1- 1.14688 4 1s 3.81824 4 1s 14.86406
4 2pz 0.34543 4 2py 1.22360 4 2pz 1.46743 4 2py 0.78004 4 2pz 2.92700
4 3d0 0.25061 4 3d2+ -1.31464 5 1s 0.39543 5 1s -2.43764 5 2py -1.24287
5 2pz -0.96007 5 2py -0.55794 5 2pz -2.77835 5 3d0 -2.01428 5 3d2+ -0.93398
5 3d1- 1.85072
35.1 0.00000 0.51236 1 1s -0.78939 1 1s -5.35304 1 1s -1.00123 1 2py 0.51049 1 2pz 7.07422
1 2pz 0.54206 1 3d0 0.32266 1 3d1- 0.30319 1 3d0 3.44203 1 3d1- -1.69373
1 4f0 0.33057 1 4f1- -0.38838 2 1s 0.28936 2 1s -4.18143 2 1s 8.01765
2 2py -3.96309 2 2py -2.07587 2 2pz -3.02290 2 3d0 0.27762 2 3d2+ 0.28165
2 3d0 5.11222 2 3d2+ 1.40719 2 3d1- -1.49601 2 4f1- 0.48937 2 4f0 0.62706
3 1s -2.37978 3 1s -2.28032 3 2py 3.80605 3 2pz -2.24713 3 2py 1.44528
3 2pz 0.46317 3 3d0 0.31887 3 3d0 2.23644 3 3d2+ 1.26855 3 3d1- -1.17068
3 4f0 -0.31732 4 1s 2.39732 4 2py 0.46414 4 2pz -0.36420 4 2py 2.49488
4 2pz -1.29826 4 3d0 -2.12649 4 3d2+ -0.31382 4 3d1- 0.95060 5 1s 0.70420
5 2py -0.42169 5 2pz 1.26425 5 3d0 -0.66367
36.1 0.00000 0.52561 1 1s 1.53153 1 1s -1.04331 1 1s -2.32092 1 2pz -0.34415 1 2py 1.47209
1 2pz 0.64247 1 2py 5.47353 1 2pz -0.72588 1 2py -0.89082 1 2pz 0.58169
1 3d0 -0.49261 1 3d1- 0.84530 1 3d2+ -1.88643 1 3d1- 2.52412 1 4f1- 0.26471
1 4f1- 0.93654 1 4f3- 0.30617 1 4f2+ 0.38328 2 1s 0.27901 2 1s 2.97560
2 1s 14.99084 2 2pz -0.29997 2 2py 0.45320 2 2pz -1.00869 2 2py 1.50719
2 2pz -2.71448 2 3d2+ 0.93569 2 3d1- 2.01269 2 4f2+ -0.40743 3 1s -1.18265
3 1s -3.22777 3 2py -1.08380 3 2pz 0.52176 3 2py -0.85716 3 2pz 1.39023
3 3d2+ -0.28923 3 3d1- 1.04907 4 1s 1.27189 4 1s -1.55121 4 2py 1.10602
4 2py 2.56695 4 2pz -1.06874 4 3d0 -0.69889 4 3d2+ 0.87673 4 3d1- 1.73802
5 1s -0.78609 5 1s -9.51302 5 2py 1.56896 5 2pz -0.59628 5 2py 3.04471
5 2pz -1.52697 5 3d0 0.37076 5 3d2+ 1.27133 5 3d1- 1.09795
37.1 0.00000 0.53121 1 1s 0.32132 1 1s -2.15188 1 1s -9.29676 1 1s 2.32453 1 2py 0.25153
1 2py -1.58395 1 2pz 0.51391 1 2py -10.11108 1 2pz -2.49591 1 2py 1.22720
1 2pz -0.51076 1 3d2+ 0.56400 1 3d1- -0.40036 1 3d2+ -0.71011 1 3d1- 0.33829
1 4f0 0.32364 1 4f1- 0.71406 1 4f0 -0.68554 1 4f3- 0.98497 2 1s 5.50810
2 1s -14.25941 2 2py 1.79463 2 2pz 2.87246 2 2py -2.84580 2 2pz -0.77463
2 3d1- 0.27973 2 3d0 -2.60920 2 3d1- -1.38260 2 4f1- -0.25888 2 4f0 0.38651
3 1s 1.62910 3 2py 0.58042 3 2pz 2.86907 3 2py -0.63627 3 2pz 1.06380
3 3d0 -2.14411 3 3d2+ 1.09022 3 3d1- -0.73841 3 4f0 0.29531 4 1s 1.23680
4 1s -1.04233 4 2py 0.84663 4 2pz 1.16682 4 2py 0.73119 4 2pz 0.91883
4 3d0 0.30621 4 3d2+ 0.43817 4 3d1- 0.60568 5 1s -0.35698 5 1s 3.63993
5 1s 16.04380 5 2py -0.35085 5 2py -2.38797 5 2py -4.04804 5 2pz 2.53340
5 3d2+ -1.01171 5 3d1- -1.32429
38.1 0.00000 0.54987 1 1s 3.57024 1 2py -0.68149 1 2pz 1.00026 1 2py -5.20250 1 2pz 2.27730
1 2py -0.29750 1 2pz -0.63884 1 3d0 -0.28741 1 3d0 -3.90496 1 3d2+ -3.09228
1 3d1- -2.22637 1 4f1- 0.86435 1 4f0 -0.30387 1 4f2+ -0.39111 2 1s 5.09511
2 1s -16.57631 2 2pz 0.33691 2 2py 0.69653 2 2pz 6.62228 2 2py -1.27597
2 2pz 5.95045 2 3d0 -1.76997 2 3d2+ 1.70711 2 3d1- -2.92147 2 4f0 0.64053
2 4f3- 0.29854 2 4f2+ 0.52853 3 1s 0.36123 3 2py 4.43366 3 2pz 1.76459
3 2py 2.69228 3 2pz -1.10744 3 3d1- -0.37907 3 3d0 -0.32652 3 3d2+ 0.88300
3 3d1- -3.14335 3 4f1- 0.45165 4 1s 1.19402 4 1s 8.32533 4 2py 0.40188
4 2pz 0.90332 4 2py -1.07416 4 2pz 3.16367 4 3d0 2.00960 4 3d2+ 0.66251
5 1s 1.92616 5 2py -0.32437 5 2pz -0.71183 5 2py -1.67882 5 2pz -2.26192
5 3d2+ 0.46361 5 3d1- 1.42911
39.1 0.00000 0.56299 1 1s 0.27974 1 1s -2.71111 1 1s -8.47949 1 1s 2.41983 1 2py -0.27238
1 2py 0.73996 1 2pz 0.96794 1 2py 8.91381 1 2pz 15.05202 1 2py 0.28377
1 2pz -1.36783 1 3d0 0.29426 1 3d1- -0.83324 1 3d0 5.31839 1 3d2+ -0.76983
1 3d1- -2.49008 1 4f1- 1.09992 1 4f0 1.39849 1 4f3- -0.59733 2 1s -11.18607
2 1s 2.10048 2 2py -0.26339 2 2py -2.29810 2 2pz -3.50971 2 2py 1.10649
2 2pz 2.18375 2 3d0 4.22208 2 3d2+ 1.32446 2 4f1- 1.14873 3 1s -1.75245
3 1s -6.62967 3 2py -1.66698 3 2pz -1.82635 3 2py -0.92864 3 2pz 0.79773
3 3d0 1.51437 3 3d2+ -1.30254 3 3d1- 2.68842 3 4f1- -0.50517 3 4f2+ 0.40010
4 1s 3.20043 4 1s 17.73407 4 2pz 0.29267 4 2py 0.62331 4 2pz 0.54245
4 2py -0.51991 4 2pz 3.74566 4 3d2+ 0.40718 4 3d1- -0.71847 5 1s -0.47205
5 1s -2.42044 5 2pz 0.28629 5 2pz 3.00357 5 3d0 -1.70140 5 3d2+ 0.67693
5 3d1- -1.05835
40.1 0.00000 0.58052 1 1s 0.28104 1 1s -2.72936 1 1s -5.10069 1 1s -3.84061 1 2py 2.52205
1 2pz -0.91345 1 2py 13.63141 1 2pz -5.56850 1 2py -0.96429 1 2pz 0.38223
1 3d0 0.33833 1 3d2+ 0.73092 1 3d1- 1.36704 1 3d0 -5.55818 1 3d2+ -1.11600
1 3d1- 5.07533 1 4f0 0.62973 1 4f2+ 0.47669 1 4f1- 0.42130 1 4f3- -0.42590
1 4f2+ 0.38867 2 1s -0.60655 2 1s 16.08462 2 1s 11.11944 2 2py 0.37565
2 2py 0.85005 2 2pz -6.42331 2 2py 0.81397 2 2pz -2.95174 2 3d0 1.16050
2 3d0 -1.23483 2 3d2+ 1.34941 2 3d1- -0.90886 2 4f0 -0.89678 2 4f3- 0.30384
3 1s 3.15243 3 1s 0.93287 3 2py -0.54752 3 2pz 1.70644 3 2py 0.52639
3 2pz 1.11008 3 3d1- -0.31323 3 3d0 -2.50740 3 3d2+ -0.95146 3 3d1- -1.35502
3 4f1- 0.58055 3 4f0 0.37800 4 1s 0.75088 4 1s 4.25377 4 2py 1.05560
4 2py 2.66712 4 2pz -1.35601 4 3d2+ -0.71360 4 3d1- -1.32211 5 1s -0.64427
5 1s -17.01199 5 2py 2.53345 5 2pz -1.01783 5 3d0 -0.43640 5 3d1- -0.74809
41.1 0.00000 0.59622 1 1s -1.24241 1 1s -15.24705 1 1s -2.77004 1 2py 0.38809 1 2py -2.89455
1 2py -7.73450 1 2pz -5.05957 1 2py 0.63405 1 3d0 0.38729 1 3d2+ 0.89209
1 3d0 2.16516 1 3d2+ 1.33037 1 3d1- 3.87983 1 4f1- 0.31090 1 4f3- 0.34604
1 4f1- 0.82094 1 4f0 -0.47508 2 1s -2.88420 2 1s 11.29005 2 2pz -0.30798
2 2py -2.95979 2 2py -0.25295 2 2pz 2.55585 2 3d0 2.90242 2 3d2+ 1.31432
2 3d1- -0.39835 2 4f1- 0.48841 2 4f0 0.27731 3 1s -0.44327 3 1s 0.78621
3 1s -3.95178 3 2py 0.83140 3 2pz -3.69317 3 2py 1.45641 3 2pz -0.76439
3 3d0 0.29671 3 3d0 3.13937 3 3d1- 0.30990 3 4f0 -0.47258 4 1s -0.64992
4 1s -10.11868 4 2py 0.45164 4 2pz -0.62105 4 2py -1.46813 4 2pz -1.34580
4 3d0 -0.56730 4 3d2+ 0.26892 5 1s 5.98066 5 1s 18.21267 5 2py -0.57831
5 2py -3.22336 5 2pz -0.93406 5 2py -2.50448 5 2pz -1.77196 5 3d1- -0.50852
42.1 0.00000 0.62386 1 1s 1.41436 1 1s 9.45204 1 2py 0.30684 1 2pz 0.28116 1 2py -1.99534
1 2pz -2.19924 1 2py -8.82260 1 2pz -11.44595 1 2py 1.97469 1 2pz 2.23780
1 3d0 1.40226 1 3d2+ 0.66869 1 3d1- 1.46285 1 3d0 3.13612 1 3d1- 2.39375
1 4f2+ 0.42707 1 4f1- 0.71279 1 4f0 0.44779 2 1s 0.27817 2 1s 0.35811
2 1s -4.35098 2 2py -0.51783 2 2pz -4.39084 2 2py -2.82240 2 2pz -7.77015
2 3d0 -1.53003 2 3d2+ 2.12424 2 3d1- 2.20091 2 4f0 -1.26811 2 4f3- 0.38704
2 4f2+ -0.33356 3 1s 2.14676 3 1s 10.17680 3 2py -3.31915 3 2pz -0.49610
3 2py -2.15113 3 2pz -0.36353 3 3d0 -1.29697 3 3d2+ -2.23885 3 3d1- 0.48625
3 4f1- 0.27844 3 4f2+ 0.42024 4 1s -6.28279 4 1s -28.30940 4 2pz -0.55612
4 2py -1.72239 4 2pz -4.26825 4 2py -0.31534 4 2pz -5.30205 4 3d0 -0.91502
4 3d2+ -0.53415 4 3d1- 0.57086 5 1s 3.82951 5 1s 11.94312 5 2py -0.32465
5 2py -2.09835 5 2pz 0.72738 5 2py -3.34858 5 3d0 -1.93919 5 3d1- -0.44886
43.1 0.00000 0.65318 1 1s -1.58814 1 1s -9.37405 1 1s -3.55909 1 2py -1.15440 1 2pz -1.00580
1 2py -11.05327 1 2pz -2.09762 1 2py 0.25878 1 2pz 0.32351 1 3d0 -0.30569
1 3d2+ 0.68301 1 3d1- -0.75652 1 3d2+ 3.64855 1 3d1- -0.98747 1 4f1- -0.57458
1 4f0 0.28488 1 4f3- -2.23440 1 4f2+ 1.26641 2 1s 3.87023 2 1s -13.01253
2 2py 0.94731 2 2pz -3.43158 2 2py -1.94152 2 2pz -2.14054 2 3d0 -3.53756
2 3d2+ -3.60218 2 3d1- -2.44643 2 4f1- -1.19243 2 4f3- -0.66913 2 4f2+ 0.67683
3 1s 5.42663 3 1s 8.20821 3 2py -0.96297 3 2py -0.84362 3 2pz -0.33354
3 3d0 -1.47812 3 3d2+ 1.15869 4 1s 1.50713 4 1s -2.21643 4 2pz 0.47987
4 2py -0.87568 4 2pz -0.98747 4 3d2+ -1.05587 4 3d1- -0.66882 5 1s 0.29047
5 1s 3.01489 5 1s 15.44585 5 2py -0.33741 5 2py -1.55426 5 2pz 0.58781
5 2pz -0.64911 5 3d2+ 1.78358 5 3d1- 1.40330
44.1 0.00000 0.68094 1 1s 0.33015 1 1s -1.79564 1 1s -17.04321 1 1s -2.31600 1 2py 0.26651
1 2pz 1.81272 1 2pz 12.13529 1 2py 0.42540 1 2pz -0.54699 1 3d0 0.57486
1 3d2+ 1.79514 1 3d1- -1.09751 1 3d0 0.88225 1 3d2+ 2.70994 1 3d1- -8.04999
1 4f1- 0.32425 1 4f1- -0.64669 1 4f0 -1.00525 1 4f3- 0.53109 1 4f2+ 0.98619
2 1s -9.68441 2 2py 1.88653 2 2pz 0.66695 2 2py -1.73546 2 2pz 3.81360
2 3d0 1.02665 2 3d2+ -0.89710 2 3d1- 5.52880 2 4f1- 0.32025 2 4f0 -1.41786
2 4f2+ -0.55570 3 1s 0.31176 3 1s -5.10675 3 2py -1.35403 3 2pz 2.61540
3 2py 1.05907 3 2pz -0.46005 3 3d0 -1.37701 3 3d2+ -1.85082 3 3d1- -0.78533
3 4f1- 0.44976 3 4f2+ 0.31248 4 1s 0.29921 4 1s 5.41571 4 1s 19.59930
4 2pz 0.48565 4 2py 0.49278 4 2pz 2.11275 4 2py -1.81663 4 2pz 1.79699
4 3d0 -0.84811 4 3d2+ 1.52483 4 3d1- 0.25209 5 1s 6.18594 5 1s 8.26900
5 2py -0.47460 5 2py -1.78021 5 2pz 0.85343 5 2py -0.86258 5 2pz 0.39110
5 3d0 -0.69664 5 3d2+ -0.38773 5 3d1- 0.76747
45.1 0.00000 0.68839 1 1s -0.41480 1 1s -0.34329 1 1s 1.00355 1 1s 25.67140 1 1s 3.87503
1 2pz -0.27565 1 2py 0.99806 1 2pz 0.49380 1 2py -1.32793 1 2pz 8.38845
1 2py -1.21571 1 2pz 2.02032 1 3d2+ -1.42415 1 3d1- -0.45880 1 3d0 -0.56595
1 3d2+ -1.94743 1 3d1- -2.06424 1 4f1- -0.53648 1 4f2+ -0.29301 1 4f1- 0.62405
1 4f0 -1.89162 1 4f3- -0.95715 2 1s -4.95262 2 1s -19.18314 2 2pz -0.28295
2 2py -0.27479 2 2pz 0.53458 2 2py 1.19352 2 2pz 1.34326 2 2py -0.86270
2 2pz -2.74158 2 3d0 -0.44265 2 3d0 -1.82095 2 3d2+ -2.28560 2 3d1- -0.33561
2 4f0 -0.58646 2 4f2+ 0.44768 3 1s 1.42050 3 1s 9.71298 3 2py -1.75796
3 2pz 0.89173 3 2py -0.83605 3 2pz -1.39995 3 3d0 -1.49444 3 3d2+ -0.86506
3 4f0 0.26581 4 1s -1.81958 4 1s 1.42542 4 2py -0.74731 4 2pz -0.87133
4 2py 2.99517 4 2pz -1.78432 4 3d0 -1.68203 4 3d2+ -0.29790 4 3d1- 1.31460
5 1s -5.84844 5 1s -13.35272 5 2py 0.48090 5 2py 2.95791 5 2pz -1.31355
5 2py 1.45053 5 2pz -1.44493 5 3d0 -1.80092 5 3d2+ 0.32210 5 3d1- 0.57001
46.1 0.00000 0.72800 1 1s -1.06605 1 1s 9.59715 1 1s 0.74814 1 2py -0.89656 1 2pz -1.39727
1 2py -8.52876 1 2pz -4.35544 1 2py 1.51987 1 2pz 1.85110 1 3d0 1.11100
1 3d1- 0.71814 1 3d0 5.72007 1 3d2+ 1.40792 1 3d1- 1.99323 1 4f1- -0.33661
1 4f1- -1.83226 1 4f0 4.03002 1 4f3- 1.37516 1 4f2+ 5.38536 2 1s -3.30912
2 1s 5.02136 2 2py -2.93136 2 2pz -3.28537 2 2pz -3.30120 2 3d0 1.89281
2 3d2+ -0.74168 2 3d1- 0.87691 2 4f1- 0.91357 2 4f3- -0.28750 3 1s -2.85397
3 1s 0.61907 3 2py -0.59550 3 2pz -0.43304 3 2py -0.62621 3 2pz 0.28797
3 3d2+ -1.07176 3 3d1- 0.45401 4 1s -6.95188 4 1s -23.57781 4 2py -0.34099
4 2pz -0.38434 4 2py 1.92888 4 2pz -2.41987 4 2py -4.39144 4 2pz -1.62292
4 3d0 1.23685 4 3d2+ 2.40952 4 3d1- -1.13642 5 1s 1.53512 5 1s 13.64523
5 2pz 2.77992 5 2py -2.45539 5 2pz -4.91114 5 3d0 0.30805 5 3d2+ -0.61254
5 3d1- 3.59529
47.1 0.00000 0.75404 1 1s -6.45844 1 1s 1.26997 1 2py -0.94870 1 2pz -0.52108 1 2py -11.86730
1 2pz -0.60198 1 3d0 0.84108 1 3d0 8.40714 1 3d2+ 3.16696 1 3d1- 2.23207
1 4f1- 3.92408 1 4f0 1.90865 1 4f3- 1.09765 1 4f2+ -0.50568 2 1s 0.48117
2 1s 12.26792 2 2py -0.96672 2 2pz 4.30313 2 2pz 1.49882 2 3d0 0.28500
2 3d1- 0.33648 2 3d0 3.55012 2 3d2+ 1.03487 2 3d1- -1.07619 2 4f1- 0.91941
2 4f0 0.61538 3 1s -0.27128 3 1s 0.47916 3 1s -8.06293 3 1s -13.30138
3 2py 2.47706 3 2pz 2.95315 3 2py 1.46829 3 2pz 2.32871 3 3d0 0.89424
3 3d2+ 0.52338 3 4f0 -0.30347 4 1s -1.12717 4 1s -11.70991 4 2py -0.81334
4 2pz -1.32546 4 2py -1.60625 4 2pz 1.65595 4 3d0 1.50137 4 3d1- 1.11138
5 1s 0.26617 5 1s 4.57514 5 1s 18.86565 5 2py -0.31062 5 2py 1.40790
5 2pz -0.93063 5 2py -1.52417 5 3d0 -1.70191 5 3d2+ 0.46797 5 3d1- -0.75650
48.1 0.00000 0.76136 1 1s 1.65192 1 1s 1.75351 1 1s -1.34128 1 2pz 0.33100 1 2py 1.01450
1 2pz -0.29902 1 2py 14.92250 1 2pz -2.58869 1 3d0 -0.26078 1 3d1- 0.99320
1 3d0 -4.05479 1 3d2+ -2.56095 1 3d1- -1.19977 1 4f0 0.34087 1 4f1- 3.53586
1 4f0 -0.47166 1 4f3- -0.34027 1 4f2+ 1.84973 2 1s -0.57728 2 1s 12.26231
2 1s 5.68761 2 2py -0.25006 2 2py 0.89451 2 2pz 0.96076 2 2pz 0.25740
2 3d0 0.51000 2 3d1- 0.30789 2 3d0 0.56146 2 3d1- 2.09034 2 4f0 -0.63662
3 1s -2.53690 3 1s 0.55880 3 2pz 0.31149 3 2py 0.46044 3 2pz 2.23183
3 2py 0.87095 3 3d1- -0.28348 3 3d0 -1.59134 3 3d2+ -0.38151 3 3d1- -0.40419
3 4f0 0.26206 4 1s 0.81112 4 1s 4.95894 4 2py -0.47048 4 2pz -1.74328
4 2py 1.20056 4 2pz -0.37843 4 3d2+ 1.59078 4 3d1- 1.68167 5 1s -0.26433
5 1s -1.86748 5 1s -16.87594 5 2py 0.78767 5 2pz 1.76909 5 2py 0.57878
5 2pz -1.49982 5 3d0 -2.75473 5 3d2+ -0.58022 5 3d1- 1.61149
49.1 0.00000 0.79581 1 1s 0.25178 1 1s -8.96911 1 1s 1.91814 1 2pz 0.82281 1 2py 1.50388
1 2pz 12.75648 1 2py 0.37493 1 3d0 -0.38808 1 3d2+ -0.71440 1 3d1- -0.96105
1 3d0 -4.05818 1 3d2+ -1.70105 1 3d1- 0.61993 1 4f1- 0.27435 1 4f0 0.30486
1 4f1- 5.09846 1 4f0 3.35310 1 4f3- 2.55430 1 4f2+ -0.57661 2 1s 0.39701
2 1s -4.84953 2 1s -16.81348 2 2pz -0.25947 2 2py -4.45113 2 2pz -1.87659
2 2py -1.50162 2 2pz 2.70924 2 3d0 -0.29807 2 3d2+ 3.30698 2 3d1- -8.58701
2 4f1- 0.35221 2 4f0 0.84185 2 4f2+ 0.68788 3 1s -0.59187 3 1s 7.96858
3 1s 2.64135 3 2pz -0.33723 3 2py 0.30803 3 2pz -3.37825 3 2pz -1.24923
3 3d0 1.80118 3 3d2+ 1.82563 3 3d1- 1.32383 3 4f1- -0.35655 4 1s 0.37599
4 1s 6.30721 4 1s 16.17409 4 2pz 0.31951 4 2py 1.95344 4 2pz -2.78134
4 2py -0.54734 4 2pz 1.96822 4 3d0 2.11276 4 3d2+ 1.00045 4 3d1- -1.36121
5 1s 0.42822 5 2py 2.21934 5 2py -0.84614 5 2pz 0.77063 5 3d0 0.68436
5 3d2+ -0.77452 5 3d1- -0.47941
50.1 0.00000 0.85666 1 1s -1.74716 1 1s 2.20144 1 1s 1.61054 1 2py 0.46517 1 2pz 0.28714
1 2py 10.34089 1 2pz 18.30416 1 2py -1.02510 1 2pz -1.38645 1 3d0 -0.27707
1 3d2+ -0.68249 1 3d1- -1.23802 1 3d0 3.57694 1 3d2+ 1.27057 1 3d1- -5.57385
1 4f1- -0.36113 1 4f0 0.29284 1 4f1- -3.60081 1 4f0 4.12113 1 4f3- -2.97072
1 4f2+ 1.91038 2 1s -0.35289 2 1s -6.17189 2 1s 16.78577 2 2pz -0.26074
2 2pz 0.42387 2 2py -0.38683 2 2pz 2.71691 2 2py 3.60869 2 2pz 6.45760
2 3d0 0.30903 2 3d1- 0.51288 2 3d0 5.26292 2 3d2+ -2.79709 2 3d1- 4.90143
2 4f1- 0.35304 3 1s -0.25605 3 1s 0.87696 3 1s -13.37191 3 1s -19.53885
3 2pz 0.39800 3 2py 1.83834 3 2pz 5.14485 3 2py 1.20371 3 2pz 2.21324
3 3d0 -0.39011 3 3d1- -0.28310 3 3d0 0.35786 3 3d2+ -0.40919 3 3d1- 0.85316
3 4f1- -0.37296 4 1s 1.37156 4 1s 18.62917 4 2py 3.33379 4 2pz -0.61867
4 2py -0.62830 4 2pz 2.73513 4 3d2+ -0.99673 4 3d1- -1.52027 5 1s -0.26366
5 1s -4.50346 5 1s -7.09523 5 2py -1.14634 5 2pz 3.73324 5 2py 1.61269
5 2pz 1.56720 5 3d1- -0.25414 5 3d0 -0.29071 5 3d2+ 0.82408 5 3d1- 1.11585
51.1 0.00000 0.88711 1 1s 2.35345 1 1s -4.19262 1 1s -1.24358 1 2pz 2.07754 1 2py 8.62222
1 2pz -12.33345 1 2pz -0.52238 1 3d0 -1.43332 1 3d1- -1.05707 1 3d0 1.65582
1 3d2+ 1.37211 1 3d1- 5.21321 1 4f1- -0.47956 1 4f0 5.16730 1 4f3- -1.56982
1 4f2+ 3.66145 2 1s 0.61870 2 1s -0.87612 2 1s -4.54233 2 2py -6.92930
2 2pz -6.89440 2 2pz -0.34768 2 3d0 -0.69939 2 3d1- -0.36277 2 3d0 -8.77262
2 3d2+ -0.61623 2 3d1- -0.26791 2 4f1- -1.56524 2 4f0 0.95779 3 1s -0.31645
3 1s 10.80057 3 1s 10.14721 3 2pz 0.31283 3 2pz -0.55105 3 2py -4.49750
3 2pz -4.42245 3 2pz -1.75960 3 3d0 0.33165 3 3d1- 0.57215 3 3d2+ -1.04793
4 1s 4.48283 4 1s -2.34035 4 2pz 0.28299 4 2py 2.64994 4 2pz 3.25123
4 2py -1.01893 4 2pz 1.76884 4 3d0 1.93655 4 3d2+ -0.75254 4 3d1- -1.67774
5 1s -1.25349 5 1s -6.56718 5 2py 0.37048 5 2pz 3.51161 5 2py 0.66329
5 2pz -2.46260 5 3d0 -2.16728 5 3d2+ 0.32284 5 3d1- 1.44425
52.1 0.00000 0.92122 1 1s 0.27213 1 1s -6.18504 1 1s -1.51563 1 2py 0.34531 1 2pz -0.49922
1 2py 1.54707 1 2pz -4.78815 1 2py 3.90181 1 2pz -0.63581 1 2py 0.55074
1 2pz -0.33287 1 3d2+ -0.74181 1 3d0 -0.64898 1 3d2+ -2.33363 1 3d1- -4.77689
1 4f1- -0.36130 1 4f0 -0.37890 1 4f2+ -0.33265 1 4f0 -2.01322 1 4f2+ -1.41862
2 1s -0.87862 2 1s 3.70663 2 1s 3.64939 2 2py 7.93120 2 2pz -5.19562
2 2py 1.76182 2 2pz -3.43994 2 3d2+ -0.47871 2 3d1- -0.80029 2 3d0 2.54402
2 3d2+ -0.63576 2 3d1- -3.76522 2 4f1- 0.98107 2 4f0 0.59473 2 4f2+ 0.49996
3 1s 2.17756 3 2py 1.35445 3 2pz -0.73047 3 2py -1.32503 3 2pz 0.47521
3 3d0 -0.91902 3 3d1- 0.53610 3 4f1- -0.26690 3 4f0 0.48371 3 4f3- 0.42920
4 1s -2.23173 4 1s 2.18591 4 2py -4.23861 4 2py -0.59140 4 2pz 0.44912
4 3d2+ 0.65006 5 1s -2.78198 5 1s -5.24090 5 2pz 0.62328 5 2py -0.45806
5 2pz 2.36874 5 3d0 -0.36936 5 3d2+ -0.41132 5 3d1- -0.59426
53.1 0.00000 0.96596 1 1s 1.09093 1 1s -6.69845 1 1s 0.30494 1 2pz 0.30093 1 2py -1.12270
1 2py 0.46880 1 2pz 12.94333 1 2py -0.58417 1 3d0 -1.23623 1 3d2+ -0.34687
1 3d1- 0.37036 1 3d0 -0.47442 1 3d2+ -0.48272 1 3d1- -0.95958 1 4f1- 0.61519
1 4f0 -0.42863 1 4f2+ -0.47682 1 4f1- 1.94763 1 4f0 1.28544 1 4f3- 0.87551
1 4f2+ -1.33227 2 1s 0.45481 2 1s -0.41013 2 1s 2.43627 2 2py 0.30985
2 2py 2.33875 2 2pz 4.14896 2 2py 1.63855 2 2pz 4.83591 2 3d0 -0.28700
2 3d2+ 1.14372 2 3d1- -1.22865 2 4f1- 0.44056 2 4f0 0.68637 3 1s 0.34263
3 1s -4.21315 3 1s -7.60100 3 2py 1.54294 3 2pz 2.25925 3 2py 1.25886
3 3d0 0.53794 3 4f1- -0.47629 3 4f3- 0.81126 4 1s 0.26829 4 1s 4.10566
4 1s 10.23655 4 2py 0.27318 4 2pz -2.07109 4 2py -1.01535 4 2pz 0.80446
4 3d1- -0.78478 5 1s 1.22698 5 1s 0.26640 5 2py 0.65838 5 2pz -3.49284
5 2pz -2.51584 5 3d1- 0.28617 5 3d1- 1.28013
54.1 0.00000 0.98463 1 1s 1.84565 1 1s 5.53750 1 1s 0.91091 1 2pz 1.66603 1 2py 19.68034
1 2pz 14.02136 1 2py 0.63769 1 2pz -0.56617 1 3d0 1.72559 1 3d2+ 0.63578
1 3d1- -0.40739 1 3d0 -1.59779 1 3d2+ 0.31001 1 3d1- -2.36382 1 4f0 -0.82632
1 4f3- -0.32252 1 4f2+ -0.77778 1 4f1- -1.13695 1 4f0 -3.65416 1 4f3- -2.68712
1 4f2+ -3.53582 2 1s -6.66483 2 1s -3.20305 2 2pz 0.66741 2 2py -2.52487
2 2pz 2.00349 2 2py -0.46557 2 2pz 4.36874 2 3d0 -0.35651 2 3d1- 0.41154
2 3d0 1.48437 2 3d2+ -0.52218 2 3d1- 2.77543 2 4f1- -0.76732 2 4f0 -0.85563
3 1s 0.26076 3 1s 0.36804 3 1s -4.01172 3 2py -0.47843 3 2pz 0.37372
3 2py 0.88026 3 3d0 0.40242 3 3d2+ 0.32507 3 3d1- 0.54881 3 4f1- -0.38230
3 4f0 -0.33469 4 1s 2.09351 4 1s 18.44170 4 2pz 0.29358 4 2py -6.59806
4 2pz 2.36323 4 2py -1.80340 4 2pz 1.93361 4 3d0 0.37963 4 3d1- -0.33633
4 3d0 -0.75714 4 3d2+ -0.64319 4 3d1- -1.29404 5 1s -0.49400 5 1s -4.66849
5 1s -11.95602 5 2py 0.27319 5 2py -3.04306 5 2pz -5.24196 5 2pz -0.43050
5 3d1- 0.39893 5 3d0 -0.27771 5 3d2+ -0.59398 5 3d1- -0.27956
55.1 0.00000 1.02241 1 1s -2.37041 1 1s -1.38573 1 1s -1.62106 1 2py 0.29526 1 2py 3.57732
1 2pz 2.71642 1 2py 12.12475 1 2pz 7.92977 1 2pz -0.53271 1 3d0 0.85146
1 3d1- 0.26239 1 3d0 1.42927 1 3d2+ 0.29500 1 3d1- -1.16845 1 4f1- -2.21617
1 4f0 -0.33336 1 4f3- -1.28775 1 4f2+ -0.95225 2 1s 0.37135 2 1s -12.20297
2 1s 8.48567 2 2py -0.37929 2 2pz -0.42975 2 2py -4.70216 2 2pz -6.20471
2 2pz -2.66240 2 3d0 -0.28603 2 3d2+ 0.25550 2 3d1- -0.46515 2 3d0 5.70639
2 3d2+ 1.38987 2 3d1- 4.00438 2 4f1- 1.00831 2 4f0 -0.92276 2 4f3- 0.49593
3 1s -0.30233 3 1s 0.40880 3 1s 2.15267 3 2py -2.68316 3 2pz -5.89545
3 2py -0.90727 3 3d0 0.69686 3 3d2+ -0.28646 3 3d1- 0.52084 3 3d0 1.72568
3 3d2+ -1.04241 3 3d1- 1.34189 3 4f1- 0.33558 3 4f0 -0.44735 3 4f3- 0.90094
4 1s 2.16457 4 1s 10.13957 4 2pz 0.33107 4 2py 1.18716 4 2pz 2.65225
4 2py 1.79024 4 2pz 1.19138 4 3d0 0.25670 4 3d0 -0.34438 4 3d2+ -0.87996
4 3d1- 0.78751 5 1s -4.07891 5 1s -10.83295 5 2py 0.33644 5 2py 0.70253
5 2pz -0.28102 5 2py 2.01422 5 2pz 1.31615 5 3d0 1.04417 5 3d2+ 0.36072
56.1 0.00000 1.07013 1 1s -0.71790 1 1s 8.13163 1 1s 15.97043 1 1s 0.82256 1 2pz -0.27828
1 2py -3.69127 1 2pz 0.76410 1 2py -2.57398 1 2pz -9.10181 1 2py 1.44295
1 3d0 1.79011 1 3d1- -1.15023 1 3d0 1.57627 1 3d2+ 1.29081 1 3d1- -1.28106
1 4f1- -0.26744 1 4f0 0.78292 1 4f2+ 0.71187 1 4f1- -2.79251 1 4f0 1.48804
1 4f2+ 3.08468 2 1s 0.51366 2 1s -7.78399 2 1s -6.49640 2 2py 0.26098
2 2py -0.50802 2 2pz 0.41280 2 2py -7.43473 2 2pz 4.82469 2 2py -2.44301
2 3d2+ 0.38831 2 3d1- 1.00698 2 3d0 -0.45730 2 3d2+ 0.55916 2 3d1- 4.14748
2 4f1- -0.40164 2 4f3- -0.37734 2 4f2+ -0.69528 3 1s -1.31281 3 1s 3.22712
3 2py 0.65928 3 2pz -0.77618 3 2py -0.33808 3 2pz -0.55550 3 3d2+ -0.38203
3 3d1- -0.34047 3 4f3- 0.50548 4 1s -0.36345 4 1s -6.97742 4 1s -12.95686
4 2pz -0.63696 4 2py -0.50198 4 2pz -1.62734 4 2py -2.27738 4 2pz -1.34949
4 3d0 -0.26896 4 3d2+ 0.65216 4 3d1- -0.88577 5 1s 1.97897 5 1s 5.95136
5 2py -2.02113 5 2pz 6.61238 5 2py -1.67201 5 2pz 1.37321 5 3d1- -0.46151
5 3d2+ -0.68253
57.1 0.00000 1.07436 1 1s 0.25999 1 1s -0.35080 1 1s 6.34134 1 1s 6.29318 1 1s -0.29470
1 2py 0.51086 1 2py 7.75923 1 2pz 1.13290 1 2py 1.19567 1 2pz 1.17951
1 2py -1.58019 1 2pz -0.44467 1 3d0 -2.41854 1 3d2+ -1.54302 1 3d1- -0.29610
1 3d0 0.62530 1 3d1- 0.50749 1 4f1- 0.46851 1 4f1- 2.32209 1 4f0 1.59145
1 4f3- 1.86696 1 4f2+ 1.60054 2 1s 7.43058 2 1s 4.60763 2 2py 0.30407
2 2py 1.57950 2 2pz 3.85193 2 2py 1.41983 2 2pz 0.74473 2 3d0 0.45588
2 3d0 -1.02407 2 3d1- -3.53386 2 4f1- 0.47012 2 4f0 1.52358 2 4f3- -0.59308
2 4f2+ 0.43952 3 1s -3.55832 3 1s -4.12296 3 2py 3.55459 3 2pz 2.23418
3 2py 0.76628 3 2pz 0.72189 3 3d1- -0.35704 3 3d2+ 0.73283 3 3d1- -1.04094
3 4f3- -0.31057 4 1s 5.61159 4 1s 6.40655 4 2py 0.32428 4 2pz 0.37940
4 2py 2.26829 4 2pz 1.83077 4 2py 0.92609 4 2pz 1.47273 4 3d0 0.74860
4 3d2+ 0.90246 4 3d1- 0.33120 5 1s -0.31612 5 1s -9.82798 5 1s -14.48177
5 2py 1.02427 5 2py 11.88004 5 2pz 1.08933 5 2py 4.33552 5 3d0 0.36447
5 3d2+ 0.76371 5 3d2+ 1.53386
58.1 0.00000 1.08713 1 1s -0.37875 1 1s 0.48327 1 1s -8.27178 1 1s -11.67077 1 1s 1.91033
1 2pz 0.26724 1 2py 0.34622 1 2pz 5.39709 1 2py -2.35700 1 2pz 4.94110
1 2pz -1.37059 1 3d0 -0.75079 1 3d2+ -0.54057 1 3d1- -1.90257 1 3d0 2.57940
1 3d2+ 0.32976 1 3d1- -1.58046 1 4f1- -0.29995 1 4f0 0.46950 1 4f1- -2.52240
1 4f0 1.62325 1 4f3- 0.49833 1 4f2+ 2.37475 2 1s -3.80204 2 1s -1.45876
2 2pz 0.37068 2 2py -2.59248 2 2pz 5.63762 2 2py -0.38534 2 2pz 2.13413
2 3d0 0.32618 2 3d1- 0.47502 2 3d0 0.64654 2 3d2+ -0.65831 2 4f0 1.43596
2 4f3- -0.71248 2 4f2+ -0.36871 3 1s -5.01107 3 1s -5.58407 3 2py 3.72536
3 2pz 1.58203 3 2py 0.75144 3 2pz 1.03846 3 3d1- -0.29269 3 3d0 0.37262
3 3d2+ 0.87911 3 3d1- -0.68423 3 4f1- -0.41671 3 4f0 -0.25963 3 4f3- -0.27312
4 1s 0.37155 4 1s 7.47514 4 1s 13.25325 4 2py 0.53547 4 2pz 0.54467
4 2py 6.31028 4 2pz 7.41683 4 2py 0.85988 4 2pz 3.98112 4 3d0 0.31584
4 3d2+ -0.28329 4 3d1- 0.56524 4 3d0 0.95215 4 3d1- 0.51213 5 1s 0.32123
5 1s 0.63276 5 1s 6.06933 5 2py -2.16687 5 2pz 2.66093 5 2py -1.46423
5 2pz 1.33153 5 3d2+ -0.87189 5 3d1- 0.43811
59.1 0.00000 1.11577 1 1s -1.97373 1 1s 7.44040 1 1s 2.26427 1 2py 2.05480 1 2pz 1.32917
1 2py -1.48645 1 2pz -12.90646 1 2py -0.62088 1 2pz -0.59922 1 3d0 -0.64171
1 3d1- -1.22557 1 3d0 -4.35850 1 3d2+ -1.01897 1 3d1- 1.86713 1 4f1- -0.39675
1 4f0 -0.63643 1 4f3- -0.32646 1 4f2+ -0.30879 1 4f1- -0.30431 1 4f0 -2.03437
1 4f3- -0.43156 1 4f2+ -0.50540 2 1s -1.10246 2 1s 14.04803 2 1s -9.14095
2 2pz 0.59440 2 2py 7.62901 2 2pz 5.92004 2 2py 0.87763 2 2pz 2.85182
2 3d2+ -0.57144 2 3d1- 0.63262 2 3d0 -7.77496 2 3d2+ -1.56252 2 3d1- 1.07703
2 4f1- -0.54952 2 4f0 -1.32328 2 4f3- -0.33788 2 4f2+ 0.48923 3 1s -0.46408
3 2py 0.28311 3 2pz 0.28088 3 2py -1.73015 3 2pz 7.45641 3 3d0 -0.90267
3 3d1- -0.32409 3 3d0 -2.78664 3 3d2+ -0.60034 3 3d1- -1.54805 3 4f1- 0.82878
3 4f3- 0.47148 3 4f2+ -0.50069 4 1s 1.86454 4 1s -0.84195 4 2pz 0.32248
4 2py -1.22959 4 2pz 5.68299 4 2py -0.30434 4 2pz 1.84816 4 3d0 0.39323
4 3d0 1.81136 5 1s -2.70144 5 1s -3.90169 5 2py 0.38844 5 2pz 0.25588
5 2py 0.40143 5 2pz -0.44170 5 3d0 0.79820 5 3d1- -0.30021
60.1 0.00000 1.15811 1 1s -3.99103 1 1s 7.32378 1 1s -1.94031 1 2py 1.96853 1 2pz -4.50641
1 2py 0.26915 1 2pz -5.22631 1 2py 0.36235 1 2pz 1.54135 1 3d0 0.98568
1 3d2+ 0.68493 1 3d1- 2.75593 1 3d0 2.81572 1 3d2+ 3.08235 1 3d1- 5.15973
1 4f1- -0.42413 1 4f0 0.78703 1 4f2+ 0.99359 1 4f1- -1.43896 1 4f0 3.28034
1 4f3- -0.35324 1 4f2+ 3.45398 2 1s -0.66284 2 1s 10.05075 2 1s 7.46372
2 2pz -0.27625 2 2py 0.62340 2 2pz -14.97594 2 2pz -5.51464 2 3d0 1.14121
2 3d0 -1.59221 2 3d2+ -2.52570 2 3d1- 2.22187 2 4f1- 0.67457 2 4f0 -2.05536
2 4f3- -1.59979 2 4f2+ -0.41762 3 1s 1.57402 3 1s 2.19551 3 2py -7.19493
3 2pz 3.32539 3 2py -1.45162 3 2pz 1.16264 3 3d0 -0.40176 3 3d0 -2.94994
3 3d2+ -1.60250 3 3d1- 1.14222 3 4f1- 0.50135 3 4f0 0.57860 3 4f3- 0.32802
4 1s -7.88207 4 1s -17.14326 4 2pz -0.46363 4 2py 2.21121 4 2pz -4.37649
4 2pz -3.19918 4 3d0 -0.57688 4 3d2+ -0.63766 4 3d1- -1.00945 5 1s -0.68454
5 1s 2.23088 5 2pz 0.40184 5 2py 0.26514 5 2pz 1.72134 5 2py 0.36052
5 2pz -2.08887 5 3d2+ -0.27352 5 3d1- 1.25628
1.2 2.00000 -0.66855 1 2px 0.34868 2 2px 0.74331 3 2px 0.35655
2.2 2.00000 -0.38918 1 2px -0.38481 2 2px -0.25841 3 2px 0.83857
3.2 0.00000 0.02218 1 2px 0.43318 1 2px 0.68560 1 2px 1.11991 2 2px -0.43385 2 2px -0.67587
5 2px -0.28382
4.2 0.00000 0.07277 1 2px -0.43588 1 2px 2.02642 1 2px 2.78203 2 2px 0.28432 2 2px -0.26308
2 2px -0.96931 4 2px -0.28040 4 2px -1.09393 5 2px -0.36016 5 2px -1.69139
5 3d2- 0.31139
5.2 0.00000 0.12758 1 2px -0.68429 1 2px -0.62909 1 3d2- 1.31859 1 3d1+ 0.57393 2 2px 0.53499
2 2px 0.87723 3 2px -0.34300 4 2px 0.52336 4 2px 2.86897 4 3d1+ 0.45154
5 2px -0.39257 5 2px -2.34095 5 3d2- 0.40816
6.2 0.00000 0.15451 1 3d2- 0.86482 1 3d1+ -1.53384 2 2px 2.51886 2 3d1+ -0.96836 3 2px 0.68652
3 2px 0.39602 3 3d1+ -0.49283 4 2px -0.29589 4 2px -1.73422 4 3d2- -0.37290
5 2px -0.29048 5 2px -1.44857 5 3d2- 0.26304 5 3d1+ 0.26598
7.2 0.00000 0.19559 1 2px -0.51466 1 2px -0.32367 1 3d1+ -0.27743 1 3d2- -0.42227 1 3d1+ -0.79476
2 2px 2.06394 2 2px 4.39878 2 3d2- 0.95678 2 3d1+ 0.75573 3 2px -1.44301
3 2px -3.62637 3 3d2- 0.51068 3 3d1+ 1.24875 4 2px -0.38809 4 2px -2.09547
5 2px 1.52641
8.2 0.00000 0.20398 1 2px -0.38185 1 2px -0.40624 1 2px -5.75178 1 2px -3.56435 1 3d1+ -0.32304
1 4f3+ 0.27560 2 2px 0.53649 2 2px 1.79081 2 3d1+ -1.22711 3 2px 0.64624
3 2px 0.81109 3 3d2- -0.30478 3 3d1+ -0.51078 4 2px 0.51883 4 2px 2.79769
4 3d1+ 0.37563 5 2px 0.69200 5 2px 3.10544 5 3d2- -0.49102
9.2 0.00000 0.31585 1 2px 0.87264 1 3d2- -0.59153 1 4f1+ 0.40846 1 4f3+ 0.68685 1 4f2- -1.42899
2 2px -0.98001 2 2px -1.41515 2 3d1+ 0.90156 2 4f1+ 0.29795 3 2px -0.87618
3 3d2- 0.38390 3 3d1+ 0.30428 4 2px 0.66589 4 3d2- -1.52262 4 3d1+ 0.46811
5 2px 0.97122 5 2px 1.00238 5 3d1+ 1.48402
10.2 0.00000 0.33571 1 2px -0.91454 1 2px -0.38020 1 3d2- 0.45414 1 3d2- 2.77924 1 3d1+ 1.57514
1 4f3+ 0.26923 2 2px 0.46821 2 2px 0.27562 2 3d2- -0.36158 2 3d1+ -0.33733
2 4f1+ 0.26168 4 2px 1.06804 4 2px 3.42319 4 3d1+ 0.87316 5 2px -0.63102
5 2px -2.71165 5 3d2- 0.83327
11.2 0.00000 0.37857 1 2px 1.09649 1 2px 0.68092 1 3d2- 0.39480 1 3d1+ -0.52972 1 3d2- 2.37970
1 3d1+ -1.01523 1 4f1+ 1.32024 1 4f3+ 0.71415 1 4f2- 0.33579 2 2px 0.56068
2 2px 0.70188 2 3d2- -0.71892 2 3d1+ -2.29233 2 4f2- -0.32615 3 2px 1.29728
3 2px 0.26100 3 3d2- -0.41896 3 3d1+ -0.30335 4 2px -0.97095 4 2px -0.86611
4 3d2- -1.89753 4 3d1+ 0.47484 5 2px -2.04287 5 3d2- 1.45762 5 3d1+ -0.54991
12.2 0.00000 0.41698 1 2px -2.42562 1 2px -0.71561 1 3d1+ 0.43523 1 3d2- 0.59546 1 3d1+ 2.00008
1 4f1+ 1.05521 1 4f3+ 0.77671 1 4f2- 0.88254 2 2px -0.63674 2 2px -2.25820
2 3d2- -1.15238 3 2px 1.13227 3 3d1+ 0.26393 4 2px 3.34576 4 3d1+ 2.45415
5 2px 0.81524 5 2px 0.45835 5 3d1+ -1.86299
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3 2px -0.39063 4 2px -0.27103 4 2px -2.72802 4 3d1+ -1.96336 5 2px 0.90671
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3 2px 0.45825 3 3d1+ -1.04985 3 4f1+ 1.24472 3 4f2- 0.64176 4 2px 0.91335
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2 4f3+ -0.46460 2 4f2- 0.38798 3 2px 0.34342 3 2px -8.71508 3 2px -1.20452
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2 4f2- -0.68295 3 2px -0.31288 3 2px 3.04086 3 2px 0.72189 3 3d2- -2.01657
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4 3d1+ 0.77683 5 2px 2.00376 5 2px 0.95168 5 3d2- -0.27129 5 3d1+ 1.15369
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43.2 0.00000 2.17679 1 2px -0.28676 1 2px 2.83243 1 2px 0.32311 1 3d1+ 0.50423 1 3d2- 0.25856
1 3d1+ 0.34851 1 4f1+ 0.57395 1 4f3+ 0.83298 1 4f2- 0.74015 1 4f1+ 2.47297
1 4f3+ 1.70669 1 4f2- 1.29224 2 2px 2.99559 2 3d1+ 0.41038 2 3d2- -2.80181
2 3d1+ 0.62446 2 4f1+ 2.71511 2 4f3+ 1.02036 2 4f2- 1.01980 3 2px -4.18258
3 2px -0.42600 3 3d2- 1.00714 3 3d1+ 0.51905 3 3d2- 1.31277 3 3d1+ 0.99101
3 4f3+ 0.46794 3 4f2- -0.49124 4 2px 1.15164 4 2px -4.67484 4 2px -1.06062
4 3d2- -0.48782 4 3d1+ -0.61715 4 3d2- -1.02717 5 2px -0.26736 5 2px 2.94562
5 3d2- -0.34904 5 3d1+ -0.92084 5 3d1+ -0.73914
44.2 0.00000 2.26789 1 2px -1.27305 1 2px -0.90024 1 2px 7.81444 1 2px 6.09299 1 2px 0.69038
1 3d2- -3.80630 1 3d1+ 4.58731 1 3d2- -0.82619 1 3d1+ 1.33597 1 4f1+ 1.46540
1 4f2- -1.67553 2 2px -0.39208 2 2px -0.79801 2 2px -10.98654 2 2px -2.34459
2 3d2- -2.28740 2 3d1+ 2.91733 2 3d2- -2.48817 2 3d1+ 2.78426 2 4f1+ -0.46435
2 4f2- 0.48967 2 4f1+ -1.26175 2 4f3+ 0.43082 2 4f2- 1.06646 3 2px 1.57546
3 2px 0.58815 3 3d2- -0.41462 3 3d1+ -0.78463 4 2px -0.29985 5 2px 0.63508
5 2px 0.61670 5 2px -0.62769 5 3d2- -0.42502
45.2 0.00000 2.30290 1 2px 2.86450 1 2px 0.25681 1 3d2- 0.93236 1 3d1+ 0.57301 1 3d2- -1.15841
1 3d1+ 0.68342 1 4f1+ -0.30214 1 4f2- -1.86929 1 4f1+ -0.42004 1 4f3+ -0.41846
2 2px -0.54518 2 2px 2.12834 2 3d2- 0.43609 2 3d1+ 1.07758 2 3d2- 0.83428
2 3d1+ 2.51598 2 4f1+ 1.01506 2 4f3+ -0.53598 2 4f2- 0.44456 3 2px -3.79072
3 3d2- 0.54491 3 3d1+ 0.75113 3 3d2- 1.07137 3 3d1+ 0.75819 3 4f2- -0.46828
4 2px 1.47935 4 2px -0.26339 4 2px -0.41370 4 3d2- -0.38389 4 3d2- 0.45303
4 3d1+ -0.42311 5 2px 0.27628 5 2px -1.76760 5 2px -0.35770 5 3d2- 0.55521
5 3d1+ 1.23884 5 3d2- 0.45408 5 3d1+ -0.40365
46.2 0.00000 2.38804 1 2px -1.43821 1 2px -1.79651 1 3d2- 0.90369 1 3d1+ 2.83028 1 3d2- -0.39591
1 4f1+ -1.28145 1 4f3+ -0.94280 1 4f2- -0.66386 1 4f1+ -0.69067 1 4f3+ 0.49643
1 4f2- -1.21976 2 2px 3.14092 2 3d2- 0.92099 2 3d1+ 1.74803 2 3d2- 0.85505
2 3d1+ 2.73185 2 4f1+ 0.27965 2 4f3+ -0.43180 2 4f2- 0.51437 3 2px -4.27100
3 2px -0.26329 3 3d2- 0.68734 3 3d1+ 1.36023 3 3d2- 1.28980 3 3d1+ 1.20967
3 4f1+ -0.39580 3 4f2- -0.77886 4 2px 0.80450 4 2px 4.56492 4 2px 0.69234
4 3d2- 1.54087 4 3d1+ 0.85683 4 3d1+ 0.56021 5 2px -1.08309 5 2px 0.56476
5 3d1+ 0.43426
47.2 0.00000 2.47142 1 2px 1.86705 1 2px 1.13386 1 3d2- -0.27589 1 3d2- 4.66081 1 3d1+ 2.97795
1 3d2- 1.60406 1 3d1+ 0.89981 1 4f3+ -0.40239 1 4f2- -0.32094 1 4f2- 0.39541
2 2px -1.05158 2 2px -0.43686 2 3d2- -0.79516 2 3d2- -1.98811 2 3d1+ -0.46034
2 4f1+ 0.56799 2 4f3+ 1.04272 3 2px 0.94904 3 2px 0.27189 3 3d1+ -0.30522
3 3d2- 0.51438 3 3d1+ -0.47387 4 2px 0.81272 4 2px 2.85989 4 2px 0.83251
4 3d2- 0.41166 4 3d1+ 1.25229 4 3d2- 0.46421 4 3d1+ 0.37545 5 2px -1.07300
5 2px -4.25976 5 2px -1.38841 5 3d2- 1.93114 5 3d2- 0.76195
48.2 0.00000 2.54780 1 2px 0.46660 1 2px 0.32363 1 2px -2.74564 1 2px -1.75031 1 3d2- 0.26043
1 3d1+ -0.44288 1 3d2- -0.66649 1 3d1+ 2.54778 1 3d1+ 0.78342 1 4f1+ 0.28551
1 4f3+ 0.98309 1 4f2- -0.61072 1 4f1+ 0.46003 1 4f3+ 0.41066 1 4f2- -0.78438
2 2px -0.37997 2 2px -3.55396 2 2px -0.49628 2 3d2- -0.69723 2 3d2- -0.85267
2 3d1+ -0.94555 2 4f1+ -0.32457 2 4f2- 0.73800 2 4f1+ 0.46813 2 4f2- -0.50842
3 2px 1.78587 3 2px 0.32780 3 3d1+ -0.32668 3 3d2- -0.28190 3 3d1+ -0.75123
3 4f3+ 0.45873 3 4f2- 0.34392 4 2px 0.66678 4 2px 2.39673 4 2px 0.82124
4 3d1+ 0.95250 4 3d1+ 0.51003 5 2px 0.64142 5 2px 1.94837 5 2px 0.37200
5 3d2- -0.56573 5 3d2- -0.32364
49.2 0.00000 2.69197 1 2px 2.77410 1 2px 1.07800 1 3d2- 0.52366 1 3d1+ -0.79372 1 3d2- 0.87089
1 3d1+ -0.40475 1 4f1+ -0.52548 1 4f3+ -1.20790 1 4f1+ 0.71961 1 4f2- 0.97657
2 3d1+ 0.31172 2 3d2- -0.27650 2 3d1+ -1.45620 2 4f3+ -0.60277 2 4f1+ -0.52921
2 4f3+ 0.39089 2 4f2- -0.46596 3 2px 1.24507 3 3d2- -0.51855 3 4f1+ 0.80595
3 4f1+ -0.61992 4 2px -0.31337 4 2px -2.13880 4 3d1+ -0.96879 4 3d1+ 0.32080
5 2px -1.11223 5 2px -1.73150 5 2px -0.54793 5 3d2- 0.93529 5 3d1+ 0.27109
5 3d1+ -0.36231
50.2 0.00000 2.74125 1 2px 1.90306 1 2px 0.95545 1 3d1+ 0.41674 1 3d2- 1.13336 1 3d1+ -0.60356
1 3d1+ 0.64843 1 4f3+ -0.69492 1 4f2- 0.48048 1 4f2- 0.52422 2 2px -0.38345
2 2px 0.64102 2 2px -0.46055 2 3d2- -0.32316 2 3d2- -0.46597 2 3d1+ -0.77649
2 4f3+ 0.40705 3 2px 0.78192 3 4f3+ 0.97441 3 4f2- 0.67459 3 4f3+ -0.50818
3 4f2- -0.44280 4 2px -0.34430 4 2px -0.89171 4 3d1+ -0.25869 5 2px -0.79352
5 2px -1.40596 5 2px -0.33329 5 3d2- 0.70104 5 3d2- 0.25013 5 3d1+ -0.64311
51.2 0.00000 2.86585 1 2px 0.33252 1 2px -2.09776 1 2px -1.13254 1 3d2- -0.29203 1 3d2- 1.43162
1 3d1+ -0.77001 1 3d1+ 0.48170 1 4f2- 0.86485 1 4f3+ 0.35285 1 4f2- -0.55637
2 2px -0.67341 2 2px 1.04931 2 2px -3.45760 2 2px -0.58100 2 3d2- -0.74289
2 3d1+ -2.53794 2 3d2- -0.88111 2 3d1+ -2.72043 2 4f1+ -0.82452 2 4f3+ 0.80070
2 4f2- -0.57489 2 4f1+ 0.36752 2 4f2- -0.59659 3 2px 0.72293 3 2px -0.64671
3 2px 5.21033 3 2px 0.63909 3 3d2- -0.91114 3 3d1+ -1.87725 3 3d2- -0.82430
3 3d1+ -1.89709 3 4f1+ 1.04380 3 4f3+ -0.46336 3 4f2- 0.68592 3 4f1+ 0.28621
3 4f2- 0.25717 4 2px 0.78431 4 2px 0.42686 5 3d2- 0.35400
52.2 0.00000 2.96173 1 2px 2.72453 1 3d2- 0.32453 1 3d1+ -0.43114 1 3d2- 0.60752 1 3d1+ -0.97552
1 3d1+ -1.37460 1 4f1+ 1.16136 1 4f3+ -0.55873 1 4f2- 1.39286 1 4f1+ -0.85235
1 4f3+ -0.43269 1 4f2- -0.39897 2 2px 0.46436 2 2px -0.89740 2 2px 1.11850
2 2px 0.31343 2 3d2- -0.27717 2 3d1+ -0.60774 2 3d2- 0.30280 2 4f1+ 0.51969
2 4f3+ 0.45201 2 4f2- 0.49088 2 4f2- -0.71343 3 2px 0.39280 3 2px -0.73855
3 2px 1.01086 3 3d2- 0.33041 3 3d1+ -0.43069 3 4f2- 0.61329 3 4f3+ 0.26096
3 4f2- -0.37584 4 2px -1.75458 4 2px -1.20052 4 2px -0.56106 4 3d2- -0.71238
4 3d1+ -0.99246 4 3d1+ -0.44382 5 2px -0.87344 5 2px -1.72514 5 3d2- 1.11459
5 3d1+ -0.43047 5 3d1+ 0.54716
HOMO 2.2 -0.389175 = -10.5900eV
LUMO 3.2 0.022183 = 0.6036eV
LUMO-HOMO 0.411359 = 11.1936eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1200.75 500 610 700 900 950 970 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 3.51 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 48.03 19.70 28.21
REAL TIME * 53.75 SEC
DISK USED * 4.22 GB
**********************************************************************************************************************************
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: 233 ( 151 82 )
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: 1454 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 1454 Active/Virtual)
Total number of variables: 12066
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 37 125 0 -188.38759462 -188.58647533 -0.19888072 0.36261959 0.00445351 0.00598713 0.11D+01 8.54
2 13 68 0 -188.41560916 -188.51392681 -0.09831765 0.53058790 0.00387613 0.00781264 0.40D+00 13.35
3 8 50 0 -188.51848573 -188.51915970 -0.00067397 0.04787041 0.00054552 0.00107702 0.23D-01 17.70
4 6 42 0 -188.51916332 -188.51916341 -0.00000009 0.00052242 0.00003509 0.00006752 0.30D-03 21.83
5 6 34 0 -188.51916341 -188.51916341 -0.00000000 0.00000964 0.00000086 0.00000160 0.77D-05 25.93
6 6 24 0 -188.51916341 -188.51916341 0.00000000 0.00000023 0.00000002 0.00000004 0.19D-06 29.99
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.22D-08
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -188.730301930837
Nuclear energy 70.02306351
Kinetic energy 188.66039996
One electron energy -397.31330210
Two electron energy 138.55993665
Virial ratio 2.00037052
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.17507957 -1.30072093
Dipole moment /Debye 0.00000000 0.44497872 -3.30588631
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -188.569410055078
Nuclear energy 70.02306351
Kinetic energy 189.31190961
One electron energy -397.64094214
Two electron energy 139.04846857
Virial ratio 1.99607790
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.22606809 -1.48468118
Dipole moment /Debye 0.00000000 0.57457014 -3.77343599
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -188.435908689189
Nuclear energy 70.02306351
Kinetic energy 189.94689010
One electron energy -397.93148485
Two electron energy 139.47251264
Virial ratio 1.99204524
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.19784054 -1.18941477
Dipole moment /Debye 0.00000000 0.50282757 -3.02299279
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -188.349359044637
Nuclear energy 70.02306351
Kinetic energy 188.07062659
One electron energy -395.01286543
Two electron energy 136.64044287
Virial ratio 2.00148206
!MCSCF STATE 4.1 Dipole moment 0.00000000 -0.46585738 1.16351062
Dipole moment /Debye 0.00000000 -1.18401380 2.95715531
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -188.650119285671
Nuclear energy 70.02306351
Kinetic energy 188.71985761
One electron energy -396.97536982
Two electron energy 138.30218702
Virial ratio 1.99963047
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.17607455 -0.52028225
Dipole moment /Debye 0.00000000 0.44750757 -1.32233895
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -188.464511274900
Nuclear energy 70.02306351
Kinetic energy 189.05388705
One electron energy -397.11762885
Two electron energy 138.63005406
Virial ratio 1.99688250
!MCSCF STATE 2.2 Dipole moment 0.00000000 -0.04073183 -1.29034063
Dipole moment /Debye 0.00000000 -0.10352321 -3.27950393
Results for state 3.2
=====================
!MCSCF STATE 3.2 Energy -188.434533614501
Nuclear energy 70.02306351
Kinetic energy 190.04702976
One electron energy -397.98929748
Two electron energy 139.53170035
Virial ratio 1.99151528
!MCSCF STATE 3.2 Dipole moment 0.00000000 0.18984391 -1.36366395
Dipole moment /Debye 0.00000000 0.48250349 -3.46586102
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF trans <1.2|DMX|1.1> -0.023409294320 au = -0.059496594257 Debye
!MCSCF trans <1.2|DMX|2.1> -0.016626018901 au = -0.042256357119 Debye
!MCSCF trans <1.2|DMX|3.1> -0.083269001527 au = -0.211634828902 Debye
!MCSCF trans <1.2|DMX|4.1> 0.016693020333 au = 0.042426646618 Debye
!MCSCF trans <2.2|DMX|1.1> 0.051010811113 au = 0.129648057309 Debye
!MCSCF trans <2.2|DMX|2.1> -0.120408045930 au = -0.306026681374 Debye
!MCSCF trans <2.2|DMX|3.1> 0.005177364806 au = 0.013158686844 Debye
!MCSCF trans <2.2|DMX|4.1> 0.026404296551 au = 0.067108632028 Debye
!MCSCF trans <3.2|DMX|1.1> 0.014855883090 au = 0.037757415345 Debye
!MCSCF trans <3.2|DMX|2.1> 0.036597947704 au = 0.093016611926 Debye
!MCSCF trans <3.2|DMX|3.1> -0.005074925531 au = -0.012898329230 Debye
!MCSCF trans <3.2|DMX|4.1> 0.022012748980 au = 0.055947162553 Debye
!MCSCF expec <1.1|DMY|1.1> 0.175079566318 au = 0.444978724163 Debye
!MCSCF trans <2.1|DMY|1.1> -0.001166428535 au = -0.002964571436 Debye
!MCSCF expec <2.1|DMY|2.1> 0.226068090503 au = 0.574570137460 Debye
!MCSCF trans <3.1|DMY|1.1> 0.061254371050 au = 0.155682884373 Debye
!MCSCF trans <3.1|DMY|2.1> 0.001940156488 au = 0.004931062926 Debye
!MCSCF expec <3.1|DMY|3.1> 0.197840544375 au = 0.502827570773 Debye
!MCSCF trans <4.1|DMY|1.1> 0.237252018607 au = 0.602994985452 Debye
!MCSCF trans <4.1|DMY|2.1> -0.192104326397 au = -0.488248513883 Debye
!MCSCF trans <4.1|DMY|3.1> -0.005647445722 au = -0.014353435098 Debye
!MCSCF expec <4.1|DMY|4.1> -0.465857381221 au = -1.184013802963 Debye
!MCSCF expec <1.2|DMY|1.2> 0.176074554684 au = 0.447507566694 Debye
!MCSCF trans <2.2|DMY|1.2> 0.014655205010 au = 0.037247375950 Debye
!MCSCF expec <2.2|DMY|2.2> -0.040731830783 au = -0.103523206482 Debye
!MCSCF trans <3.2|DMY|1.2> -0.028944324080 au = -0.073564315196 Debye
!MCSCF trans <3.2|DMY|2.2> -0.025644841369 au = -0.065178415926 Debye
!MCSCF expec <3.2|DMY|3.2> 0.189843911553 au = 0.482503488726 Debye
!MCSCF expec <1.1|DMZ|1.1> -1.300720932759 au = -3.305886308281 Debye
!MCSCF trans <2.1|DMZ|1.1> -1.002311771745 au = -2.547455552830 Debye
!MCSCF expec <2.1|DMZ|2.1> -1.484681177138 au = -3.773435986190 Debye
!MCSCF trans <3.1|DMZ|1.1> -0.099113382091 au = -0.251904589654 Debye
!MCSCF trans <3.1|DMZ|2.1> -0.008806785201 au = -0.022383149131 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.189414769918 au = -3.022992790929 Debye
!MCSCF trans <4.1|DMZ|1.1> -0.623919573901 au = -1.585741510634 Debye
!MCSCF trans <4.1|DMZ|2.1> 0.511489454262 au = 1.299991367164 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.028903901218 au = 0.073461577257 Debye
!MCSCF expec <4.1|DMZ|4.1> 1.163510617253 au = 2.957155314598 Debye
!MCSCF expec <1.2|DMZ|1.2> -0.520282245054 au = -1.322338948384 Debye
!MCSCF trans <2.2|DMZ|1.2> -0.257279965929 au = -0.653897615805 Debye
!MCSCF expec <2.2|DMZ|2.2> -1.290340627895 au = -3.279503933045 Debye
!MCSCF trans <3.2|DMZ|1.2> -0.018765957840 au = -0.047695183127 Debye
!MCSCF trans <3.2|DMZ|2.2> -0.017175682773 au = -0.043653371821 Debye
!MCSCF expec <3.2|DMZ|3.2> -1.363663949772 au = -3.465861021463 Debye
!MCSCF expec <1.1|XX|1.1> -13.126355458263
!MCSCF trans <2.1|XX|1.1> 0.319345082735
!MCSCF expec <2.1|XX|2.1> -13.041656782103
!MCSCF trans <3.1|XX|1.1> 0.020726176458
!MCSCF trans <3.1|XX|2.1> -0.000160942188
!MCSCF expec <3.1|XX|3.1> -13.072010278856
!MCSCF trans <4.1|XX|1.1> 0.353736202152
!MCSCF trans <4.1|XX|2.1> -0.333147625808
!MCSCF trans <4.1|XX|3.1> -0.028298888463
!MCSCF expec <4.1|XX|4.1> -14.698119816446
!MCSCF expec <1.2|XX|1.2> -14.192438658822
!MCSCF trans <2.2|XX|1.2> 0.043367872166
!MCSCF expec <2.2|XX|2.2> -14.233450376917
!MCSCF trans <3.2|XX|1.2> 0.010320483141
!MCSCF trans <3.2|XX|2.2> -0.089787698389
!MCSCF expec <3.2|XX|3.2> -12.268969972281
!MCSCF expec <1.1|YY|1.1> -12.326568596465
!MCSCF trans <2.1|YY|1.1> 0.240983422469
!MCSCF expec <2.1|YY|2.1> -12.531611021888
!MCSCF trans <3.1|YY|1.1> -0.056712785842
!MCSCF trans <3.1|YY|2.1> -0.155186768419
!MCSCF expec <3.1|YY|3.1> -11.797316447639
!MCSCF trans <4.1|YY|1.1> -0.116454849652
!MCSCF trans <4.1|YY|2.1> 0.041859731489
!MCSCF trans <4.1|YY|3.1> 0.009851045950
!MCSCF expec <4.1|YY|4.1> -12.726410521920
!MCSCF expec <1.2|YY|1.2> -11.942980478559
!MCSCF trans <2.2|YY|1.2> 0.538289747354
!MCSCF expec <2.2|YY|2.2> -11.567847908771
!MCSCF trans <3.2|YY|1.2> 0.003532055373
!MCSCF trans <3.2|YY|2.2> 0.106484683105
!MCSCF expec <3.2|YY|3.2> -12.482417936661
!MCSCF expec <1.1|ZZ|1.1> -12.107453415770
!MCSCF trans <2.1|ZZ|1.1> 0.311397873623
!MCSCF expec <2.1|ZZ|2.1> -11.690049898947
!MCSCF trans <3.1|ZZ|1.1> -0.072928942687
!MCSCF trans <3.1|ZZ|2.1> 0.180787481373
!MCSCF expec <3.1|ZZ|3.1> -12.288446964126
!MCSCF trans <4.1|ZZ|1.1> 0.721186092798
!MCSCF trans <4.1|ZZ|2.1> -0.566152297227
!MCSCF trans <4.1|ZZ|3.1> -0.087846564742
!MCSCF expec <4.1|ZZ|4.1> -14.608849520096
!MCSCF expec <1.2|ZZ|1.2> -12.090223028305
!MCSCF trans <2.2|ZZ|1.2> -0.760489720503
!MCSCF expec <2.2|ZZ|2.2> -11.619894736349
!MCSCF trans <3.2|ZZ|1.2> 0.016834954236
!MCSCF trans <3.2|ZZ|2.2> -0.055047418380
!MCSCF expec <3.2|ZZ|3.2> -12.558529308541
!MCSCF trans <1.2|XY|1.1> 0.379638885821
!MCSCF trans <1.2|XY|2.1> -0.155256933922
!MCSCF trans <1.2|XY|3.1> 0.024007844966
!MCSCF trans <1.2|XY|4.1> 0.164143986968
!MCSCF trans <2.2|XY|1.1> 0.560412052911
!MCSCF trans <2.2|XY|2.1> 0.204995048891
!MCSCF trans <2.2|XY|3.1> -0.011174889919
!MCSCF trans <2.2|XY|4.1> -0.000262972028
!MCSCF trans <3.2|XY|1.1> -0.036709860349
!MCSCF trans <3.2|XY|2.1> -0.028188571195
!MCSCF trans <3.2|XY|3.1> 0.297725312234
!MCSCF trans <3.2|XY|4.1> 0.089676094355
!MCSCF trans <1.2|XZ|1.1> -0.083579587296
!MCSCF trans <1.2|XZ|2.1> 0.121428582880
!MCSCF trans <1.2|XZ|3.1> -0.081839240278
!MCSCF trans <1.2|XZ|4.1> -0.042176616374
!MCSCF trans <2.2|XZ|1.1> 0.551755108173
!MCSCF trans <2.2|XZ|2.1> -0.265710910994
!MCSCF trans <2.2|XZ|3.1> 0.024240474948
!MCSCF trans <2.2|XZ|4.1> 0.019424354987
!MCSCF trans <3.2|XZ|1.1> -0.146215525692
!MCSCF trans <3.2|XZ|2.1> -0.033013391897
!MCSCF trans <3.2|XZ|3.1> -0.150828065558
!MCSCF trans <3.2|XZ|4.1> 0.186221236398
!MCSCF expec <1.1|YZ|1.1> -0.289551947836
!MCSCF trans <2.1|YZ|1.1> -0.566627897526
!MCSCF expec <2.1|YZ|2.1> -0.534433703088
!MCSCF trans <3.1|YZ|1.1> 0.009318534584
!MCSCF trans <3.1|YZ|2.1> -0.081505146603
!MCSCF expec <3.1|YZ|3.1> -0.968248543238
!MCSCF trans <4.1|YZ|1.1> -0.288664218361
!MCSCF trans <4.1|YZ|2.1> 0.308786568417
!MCSCF trans <4.1|YZ|3.1> 0.116895790524
!MCSCF expec <4.1|YZ|4.1> 1.385581158550
!MCSCF expec <1.2|YZ|1.2> -0.144729891523
!MCSCF trans <2.2|YZ|1.2> 0.401924682590
!MCSCF expec <2.2|YZ|2.2> -0.063174040199
!MCSCF trans <3.2|YZ|1.2> -0.038467211884
!MCSCF trans <3.2|YZ|2.2> 0.003446770271
!MCSCF expec <3.2|YZ|3.2> -0.666861901981
!MCSCF expec <1.1|QMXX|1.1> -0.909344452146
!MCSCF trans <2.1|QMXX|1.1> 0.043154434689
!MCSCF expec <2.1|QMXX|2.1> -0.930826321686
!MCSCF trans <3.1|QMXX|1.1> 0.085547040723
!MCSCF trans <3.1|QMXX|2.1> -0.012961298665
!MCSCF expec <3.1|QMXX|3.1> -1.029128572974
!MCSCF trans <4.1|QMXX|1.1> 0.051370580579
!MCSCF trans <4.1|QMXX|2.1> -0.071001342939
!MCSCF trans <4.1|QMXX|3.1> 0.010698870933
!MCSCF expec <4.1|QMXX|4.1> -1.030489795438
!MCSCF expec <1.2|QMXX|1.2> -2.175836905390
!MCSCF trans <2.2|QMXX|1.2> 0.154467858741
!MCSCF expec <2.2|QMXX|2.2> -2.639579054357
!MCSCF trans <3.2|QMXX|1.2> 0.000136978337
!MCSCF trans <3.2|QMXX|2.2> -0.115506330752
!MCSCF expec <3.2|QMXX|3.2> 0.251503650320
!MCSCF expec <1.1|QMYY|1.1> 0.290335840552
!MCSCF trans <2.1|QMYY|1.1> -0.074388055710
!MCSCF expec <2.1|QMYY|2.1> -0.165757681363
!MCSCF trans <3.1|QMYY|1.1> -0.030611402728
!MCSCF trans <3.1|QMYY|2.1> -0.245500038012
!MCSCF expec <3.1|QMYY|3.1> 0.882912173852
!MCSCF trans <4.1|QMYY|1.1> -0.653915997127
!MCSCF trans <4.1|QMYY|2.1> 0.491509693006
!MCSCF trans <4.1|QMYY|3.1> 0.067923772553
!MCSCF expec <4.1|QMYY|4.1> 1.927074146351
!MCSCF expec <1.2|QMYY|1.2> 1.198350365005
!MCSCF trans <2.2|QMYY|1.2> 0.896850671523
!MCSCF expec <2.2|QMYY|2.2> 1.358824647861
!MCSCF trans <3.2|QMYY|1.2> -0.010045663315
!MCSCF trans <3.2|QMYY|2.2> 0.178902241490
!MCSCF expec <3.2|QMYY|3.2> -0.068668296250
!MCSCF expec <1.1|QMZZ|1.1> 0.619008611594
!MCSCF trans <2.1|QMZZ|1.1> 0.031233621021
!MCSCF expec <2.1|QMZZ|2.1> 1.096584003049
!MCSCF trans <3.1|QMZZ|1.1> -0.054935637995
!MCSCF trans <3.1|QMZZ|2.1> 0.258461336677
!MCSCF expec <3.1|QMZZ|3.1> 0.146216399122
!MCSCF trans <4.1|QMZZ|1.1> 0.602545416548
!MCSCF trans <4.1|QMZZ|2.1> -0.420508350067
!MCSCF trans <4.1|QMZZ|3.1> -0.078622643486
!MCSCF expec <4.1|QMZZ|4.1> -0.896584350913
!MCSCF expec <1.2|QMZZ|1.2> 0.977486540386
!MCSCF trans <2.2|QMZZ|1.2> -1.051318530264
!MCSCF expec <2.2|QMZZ|2.2> 1.280754406496
!MCSCF trans <3.2|QMZZ|1.2> 0.009908684979
!MCSCF trans <3.2|QMZZ|2.2> -0.063395910738
!MCSCF expec <3.2|QMZZ|3.2> -0.182835354070
!MCSCF trans <1.2|QMXY|1.1> 0.569458328732
!MCSCF trans <1.2|QMXY|2.1> -0.232885400883
!MCSCF trans <1.2|QMXY|3.1> 0.036011767449
!MCSCF trans <1.2|QMXY|4.1> 0.246215980453
!MCSCF trans <2.2|QMXY|1.1> 0.840618079366
!MCSCF trans <2.2|QMXY|2.1> 0.307492573337
!MCSCF trans <2.2|QMXY|3.1> -0.016762334878
!MCSCF trans <2.2|QMXY|4.1> -0.000394458041
!MCSCF trans <3.2|QMXY|1.1> -0.055064790523
!MCSCF trans <3.2|QMXY|2.1> -0.042282856793
!MCSCF trans <3.2|QMXY|3.1> 0.446587968351
!MCSCF trans <3.2|QMXY|4.1> 0.134514141532
!MCSCF trans <1.2|QMXZ|1.1> -0.125369380944
!MCSCF trans <1.2|QMXZ|2.1> 0.182142874319
!MCSCF trans <1.2|QMXZ|3.1> -0.122758860417
!MCSCF trans <1.2|QMXZ|4.1> -0.063264924561
!MCSCF trans <2.2|QMXZ|1.1> 0.827632662259
!MCSCF trans <2.2|QMXZ|2.1> -0.398566366491
!MCSCF trans <2.2|QMXZ|3.1> 0.036360712423
!MCSCF trans <2.2|QMXZ|4.1> 0.029136532480
!MCSCF trans <3.2|QMXZ|1.1> -0.219323288539
!MCSCF trans <3.2|QMXZ|2.1> -0.049520087846
!MCSCF trans <3.2|QMXZ|3.1> -0.226242098337
!MCSCF trans <3.2|QMXZ|4.1> 0.279331854598
!MCSCF expec <1.1|QMYZ|1.1> -0.434327921754
!MCSCF trans <2.1|QMYZ|1.1> -0.849941846289
!MCSCF expec <2.1|QMYZ|2.1> -0.801650554632
!MCSCF trans <3.1|QMYZ|1.1> 0.013977801876
!MCSCF trans <3.1|QMYZ|2.1> -0.122257719904
!MCSCF expec <3.1|QMYZ|3.1> -1.452372814857
!MCSCF trans <4.1|QMYZ|1.1> -0.432996327542
!MCSCF trans <4.1|QMYZ|2.1> 0.463179852625
!MCSCF trans <4.1|QMYZ|3.1> 0.175343685786
!MCSCF expec <4.1|QMYZ|4.1> 2.078371737825
!MCSCF expec <1.2|QMYZ|1.2> -0.217094837284
!MCSCF trans <2.2|QMYZ|1.2> 0.602887023885
!MCSCF expec <2.2|QMYZ|2.2> -0.094761060299
!MCSCF trans <3.2|QMYZ|1.2> -0.057700817825
!MCSCF trans <3.2|QMYZ|2.2> 0.005170155406
!MCSCF expec <3.2|QMYZ|3.2> -1.000292852971
!MCSCF expec <1.1|QMRR|1.1> -37.560377470498
!MCSCF trans <2.1|QMRR|1.1> 0.871726378827
!MCSCF expec <2.1|QMRR|2.1> -37.263317702937
!MCSCF trans <3.1|QMRR|1.1> -0.108915552071
!MCSCF trans <3.1|QMRR|2.1> 0.025439770766
!MCSCF expec <3.1|QMRR|3.1> -37.157773690621
!MCSCF trans <4.1|QMRR|1.1> 0.958467445299
!MCSCF trans <4.1|QMRR|2.1> -0.857440191546
!MCSCF trans <4.1|QMRR|3.1> -0.106294407255
!MCSCF expec <4.1|QMRR|4.1> -42.033379858461
!MCSCF expec <1.2|QMRR|1.2> -38.225642165686
!MCSCF trans <2.2|QMRR|1.2> -0.178832100983
!MCSCF expec <2.2|QMRR|2.2> -37.421193022037
!MCSCF trans <3.2|QMRR|1.2> 0.030687492749
!MCSCF trans <3.2|QMRR|2.2> -0.038350433665
!MCSCF expec <3.2|QMRR|3.2> -37.309917217482
NATURAL ORBITALS (state averaged)
=================================
Orbital Occupation Energy Coefficients
4.1 1.99948 -1.19473 1 1s 0.75930 2 1s 0.41063 4 1s 0.39619 5 1s 0.36773
5.1 1.99768 -1.19018 1 1s -0.25765 1 2py -0.32833 1 2pz 0.28802 2 1s 0.69080 3 1s 0.31533
5 1s -0.43491
6.1 1.99491 -1.18474 2 1s -0.29219 3 1s 0.91497
7.1 1.99212 -0.72038 1 2py 0.32724 1 2pz 0.54397 2 2py 0.45327 4 1s -0.59086 5 1s 0.34636
8.1 1.98026 -0.80587 1 2py 0.47257 2 1s 0.39282 2 2py -0.25954 2 2pz 0.54268 3 2py -0.25897
5 1s 0.40615
9.1 1.82309 -0.59229 2 2py -0.62533 2 2pz -0.32968 3 2pz 0.56222 4 1s -0.26793 5 1s 0.27167
10.1 1.69216 -0.41667 2 2py -0.29733 3 2py 0.85866 3 2pz -0.39439
11.1 0.34761 0.25464 2 1s 0.40702 2 2py 0.42336 2 2pz 0.59345 3 1s -0.30679 3 2py 0.40641
3 2pz 0.75897
12.1 -0.00000 0.04487 1 1s 0.81484 1 1s 3.65800 1 1s 3.77296 1 2py 1.26519 1 2py -0.45084
1 2pz -2.36304 2 1s -0.65641 2 1s 0.58211 2 2py -0.36372 2 2pz 1.15212
2 2py 0.33027 2 2pz 3.07724 2 3d1- 0.29943 3 1s -0.70879 3 1s -3.50074
3 2py 0.36634 3 2pz 0.28871 3 2py 0.70093 3 2pz 0.45648 4 1s -0.38888
4 2py -0.46257 4 2pz 1.37608 5 1s -0.87875 5 1s -2.87362 5 2py 0.35152
5 2py 0.50632 5 2pz 0.94359
13.1 -0.00000 0.05558 1 1s -0.34774 1 2py 1.48639 1 2pz -1.08672 1 2py 3.35937 1 2pz 0.28762
1 3d1- 0.36473 2 1s 1.10150 2 2py -0.43016 2 2pz -0.66171 2 2py -1.22286
2 2pz -1.33797 2 3d0 0.29151 2 3d2+ 0.26063 3 1s 1.06255 3 2pz -0.27775
3 2py -0.41438 4 1s -0.44099 4 1s -2.10805 4 2py -0.29713 4 2py -1.24378
4 2pz -0.50904 5 1s 0.32935 5 2py -0.32432 5 2py -1.47316 5 3d2+ -0.29653
14.1 -0.00000 0.06864 1 1s 0.48136 1 1s 5.37689 1 1s 3.76837 1 2py -0.65278 1 2pz 1.98496
1 2pz 2.66054 1 3d0 0.67636 2 1s -0.55157 2 1s -1.96826 2 2pz 0.73987
2 2py -0.31664 2 2pz -0.52200 2 3d0 0.28720 3 1s -0.87188 3 1s -2.25087
3 2pz 0.83100 3 2pz 0.78194 3 3d0 -0.28132 4 1s -0.74925 4 1s -2.23392
4 2pz -0.51489 4 2py -0.26410 4 2pz -1.06432 5 1s -0.62788 5 1s -1.05484
5 2py 0.40083 5 2pz -0.67939
15.1 -0.00000 0.11816 1 1s -0.53980 1 1s -2.87137 1 1s -1.30420 1 2pz -0.70948 1 2py -0.98853
1 2pz -1.76561 1 2pz -0.77795 1 3d1- 0.27330 1 3d0 0.46193 1 3d2+ 0.46525
2 1s 3.23429 2 1s 14.29070 2 2py 1.28364 2 2pz 0.78180 2 2py 2.03978
2 2pz 2.02638 2 3d0 0.30684 2 3d0 0.92760 2 3d1- 0.55804 3 1s -2.59052
3 1s -10.84460 3 2py 0.99087 3 2pz 1.80364 3 2py 1.43434 3 2pz 3.46168
3 3d0 -0.37102 3 3d1- -0.35071 4 1s -0.73504 4 1s -3.00408 4 2pz -0.47226
4 2py -0.66005 4 2pz -1.25151 5 1s 0.84311 5 1s 3.87659 5 2py -0.54461
5 2py -0.75694 5 2pz 0.86361
16.1 -0.00000 0.12543 1 1s 0.50372 1 1s 1.85845 1 1s -3.94968 1 2py 0.33015 1 2pz -0.53074
1 2py 0.28464 1 2pz -1.13922 1 2pz 1.06200 1 3d2+ 0.78344 1 3d1- -0.58120
2 1s 0.42109 2 1s 2.88594 2 2pz -0.72714 2 2pz -2.03789 2 3d0 0.35739
2 3d1- -0.37163 3 1s 0.28273 3 1s 2.38438 3 2py 0.26583 3 2pz -0.54918
3 2py 0.49353 3 2pz -0.78308 3 3d0 0.25152 3 3d1- -0.26272 4 1s -0.39927
4 1s -1.38044 4 2py -0.55448 4 2pz -0.34341 4 2py -1.74421 4 2pz -1.86446
4 3d1- -0.35194 5 1s -0.32123 5 2py 0.59745 5 2py 2.12770 5 2pz -0.45237
5 3d2+ 0.37767
17.1 -0.00000 0.14016 1 1s 0.86836 1 1s -3.51749 1 2py 0.32496 1 2pz 0.72293 1 2py 1.51445
1 2pz 2.22226 1 2py -0.80318 1 2pz -1.08984 1 3d2+ 0.25945 1 3d2+ 1.51978
1 3d1- 0.66003 2 1s 0.64572 2 1s 1.86079 2 2py -0.66972 2 2pz 0.27850
2 2py -1.59401 2 2pz 1.89941 2 3d0 -0.31322 2 3d1- 1.20865 3 1s -0.52898
3 1s -1.60478 3 2py -0.41890 3 2pz 0.58318 3 2py 0.48034 3 2pz 1.00688
3 3d0 -0.36672 4 1s 1.04340 4 1s 4.96481 4 2py 0.42710 4 2pz 0.43189
4 2py 0.54520 4 2pz 0.59255 4 3d2+ -0.28209 5 1s 0.29070 5 2py 0.26855
5 2py 2.73323 5 2pz -0.41280 5 3d0 0.39896 5 3d2+ 0.38706
18.1 -0.00000 0.16005 1 1s -0.57712 1 1s -3.53408 1 1s 2.71813 1 2py 1.06107 1 2pz 0.67377
1 2py 5.46495 1 2pz 4.00434 1 2py -3.30726 1 2pz -4.80489 1 3d0 -0.30484
1 3d1- -0.40900 1 3d2+ -0.49074 1 3d1- -1.69874 2 1s 5.15414 2 2py 0.28608
2 2pz 1.53367 2 2py 2.88666 2 2pz 6.54165 2 3d0 0.97781 2 3d1- -0.33060
2 4f0 0.28097 3 1s -1.83864 3 1s -9.39593 3 2py 1.31516 3 2pz 0.77490
3 2py 2.68401 3 2pz 1.76198 3 3d0 0.28778 3 3d2+ 0.33495 3 3d1- -0.44115
4 1s 1.84482 4 1s 13.26109 4 2py 0.34362 4 2pz 1.41634 4 2py 0.96262
4 2pz 7.02171 4 3d0 0.62893 5 1s -1.60325 5 1s -8.42930 5 2py 0.91661
5 2py 2.80868 5 2pz 1.46442
19.1 -0.00000 0.16965 1 1s 3.52635 1 1s -1.38140 1 2py 0.82436 1 2pz -0.25089 1 2py 2.08393
1 2pz 0.59835 1 2py -4.78653 1 2pz 2.33675 1 3d0 -0.51401 1 3d2+ -0.34707
1 3d0 -1.96987 1 3d2+ -1.26119 1 3d1- 0.94166 2 1s 1.59204 2 1s 6.88376
2 2py 1.38780 2 2pz -0.52239 2 2py 4.76766 2 2pz -2.31310 2 3d0 -0.63167
2 3d2+ -0.41055 2 3d1- -0.31374 3 1s 0.37805 3 2py -0.32006 3 2pz 0.30360
3 2py -0.56631 3 3d0 -0.28870 4 1s 0.26569 4 1s 1.38807 4 2py 0.44748
4 2py 3.91244 4 2pz -2.10334 4 3d0 -0.41397 4 3d1- 0.25413 5 1s -1.58497
5 1s -10.80287 5 2py 1.14842 5 2pz -0.40282 5 2py 4.91198 5 2pz -2.22100
5 3d2+ 0.35521 5 3d1- 0.32310
20.1 -0.00000 0.17955 1 1s 0.74945 1 1s 0.25913 1 2pz 0.67857 1 2py 1.60002 1 2pz 2.18291
1 2py -1.38469 1 2pz -1.28473 1 3d0 -2.36003 1 3d2+ -0.86499 1 3d1- -1.25739
2 1s -4.63577 2 2py -1.14097 2 2pz 1.54192 2 2py -2.78655 2 2pz 2.97828
2 3d2+ 0.55498 3 1s 0.85012 3 2py 0.92645 3 2pz -0.36572 3 2py 2.08293
3 2pz -1.57111 3 3d0 0.46274 3 3d2+ 0.37533 3 3d1- -0.66105 4 1s 1.02693
4 1s 8.40255 4 2py 0.59710 4 2py 3.96404 4 2pz -0.36679 4 3d0 -0.48432
5 1s -0.30476 5 1s -4.84112 5 2pz 0.43142 5 2py 0.71485 5 2pz 3.37228
5 3d1- -0.60266
21.1 -0.00000 0.18621 1 1s 0.61292 1 1s 2.37406 1 1s 1.30038 1 2py 0.27158 1 2py 2.52476
1 2pz 0.81086 1 2py -0.49930 1 2pz -2.13958 1 3d0 -0.28206 1 3d1- -0.44032
1 3d0 -0.57653 1 3d1- -1.74154 2 1s -1.92702 2 1s -3.01623 2 2py 0.93114
2 2py 2.46868 2 2pz 1.68914 2 3d0 -0.57631 2 3d2+ -0.64870 2 3d1- 0.73483
3 1s -0.76616 3 2py -1.21067 3 2py -2.98836 3 3d2+ -0.27097 3 3d1- 0.97879
4 1s 0.66112 4 1s 5.80550 4 2pz 1.18181 5 1s -1.00021 5 1s -4.47363
5 2py 0.38512 5 2pz 0.56108 5 2py 1.90682 5 2pz 4.51224 5 3d1- -0.65354
22.1 -0.00000 0.22514 1 1s -2.29997 1 1s -9.53119 1 1s -2.69417 1 2py 0.90029 1 2py 2.29875
1 2pz 1.37887 1 2pz -0.32132 1 3d2+ 0.29509 1 3d2+ -0.39349 1 3d1- -0.46594
1 4f0 0.29096 1 4f0 0.27491 2 1s 1.65984 2 1s 1.22685 2 2pz -2.84444
2 2py -1.61306 2 2pz -9.18419 2 3d0 0.31332 2 3d0 0.56901 2 3d1- -0.55112
3 1s 0.54087 3 1s 4.98357 3 2py -0.46826 3 2py -2.66800 3 2pz 2.27320
3 3d0 -0.49960 3 3d1- 0.26767 4 1s 1.57040 4 1s 5.81111 4 2py 1.02931
4 2pz 0.53310 4 2py 5.04662 4 3d0 -0.32339 4 3d1- 0.65454 5 1s 0.55960
5 1s -1.89337 5 2pz 0.64115 5 2py 0.71880 5 2pz 5.11017 5 3d1- -0.64354
23.1 -0.00000 0.24323 1 1s -1.30490 1 1s -14.95138 1 1s -6.79724 1 2py 2.88280 1 2pz -3.54109
1 2py -0.62218 1 2pz -1.81453 1 3d0 -0.49294 1 3d2+ 0.60570 1 3d0 -2.35438
1 3d2+ 0.72689 1 3d1- 1.80872 1 4f1- 0.26498 1 4f0 -0.28532 2 1s 3.26405
2 1s 10.09820 2 2pz -0.32218 2 2py 0.55650 2 2pz -1.72440 2 2py 1.50756
2 2pz 3.57797 2 3d1- -0.26080 2 3d0 -0.79250 3 1s 1.48194 3 1s 0.41685
3 2py -0.43853 3 2pz -1.33324 3 2py 1.74531 3 2pz -1.05429 3 3d0 0.36892
4 1s 2.14100 4 1s 5.76478 4 2py 0.45862 4 2pz 1.22427 4 2py -0.27535
4 2pz 1.44703 4 3d0 0.27256 5 1s 1.96930 5 1s 2.09921 5 2py -1.25549
5 2pz -0.41620 5 2pz -2.65063 5 3d2+ -0.25143 5 3d1- 0.32334
24.1 -0.00000 0.26223 1 1s 1.69423 1 1s 10.02450 1 1s -3.93322 1 2py 1.55387 1 2pz -0.76560
1 2py 12.56905 1 2pz -6.94601 1 2py -1.43283 1 2pz 1.34268 1 3d2+ -0.27433
1 3d1- 0.95328 1 3d0 -2.28673 1 3d2+ -1.20707 1 3d1- 3.81349 1 4f3- -0.34694
1 4f2+ 0.25981 2 1s 3.49892 2 1s 24.73426 2 2py -0.56623 2 2pz -2.37047
2 2py 3.36925 2 2pz -6.37692 2 3d0 0.28647 2 3d0 0.66586 2 3d2+ 0.58313
2 3d1- 0.87229 3 1s -1.48475 3 2pz -0.55586 3 2py -0.80146 3 2pz 1.34966
4 1s -1.83607 4 1s -7.63137 4 2py -0.41562 4 2pz -0.84869 4 2py 2.70097
4 2pz -3.82778 4 3d0 -0.31617 5 1s -3.40070 5 1s -22.16026 5 2py 0.31413
5 2py 1.47521 5 2pz 0.41621 5 2py 5.32552 5 2pz -0.77570 5 3d0 0.28419
25.1 -0.00000 0.30342 1 1s -2.48678 1 1s -4.15931 1 2py -1.87547 1 2pz -1.64112 1 2py -15.73515
1 2pz -12.80516 1 2py 2.36260 1 2pz 1.54299 1 3d0 0.46369 1 3d2+ 0.59100
1 3d1- 0.39132 1 3d0 4.03167 1 3d2+ 3.31648 1 3d1- 2.50276 1 4f2+ 0.27477
1 4f0 0.62773 1 4f2+ 0.78081 2 1s 1.55622 2 1s 5.83160 2 2pz -1.03502
2 2py -2.45944 2 2pz -6.81383 2 3d0 -0.30695 3 1s 3.08793 3 2py -1.26264
3 2pz 1.02399 4 1s -3.49229 4 1s -28.39191 4 2pz -0.31087 4 2py -0.33043
4 2pz -1.57330 4 2py -2.54361 4 2pz -5.31831 4 3d2+ -0.50983 5 1s 4.41059
5 1s 25.87099 5 2py -0.38751 5 2py -1.31441 5 2pz 0.81261 5 2py -3.30381
5 2pz 0.45879 5 3d2+ 0.77046 5 3d1- -0.42548
26.1 -0.00000 0.31956 1 1s -0.57792 1 1s -11.80643 1 1s -3.14000 1 2py 0.82938 1 2pz 0.75861
1 2py 5.14325 1 2pz 11.08428 1 2py -0.55052 1 2pz -2.16143 1 3d2+ 0.76672
1 3d1- -0.64377 1 3d0 -0.34691 1 3d2+ 2.31593 1 3d1- -5.00029 1 4f1- 0.64542
1 4f0 -0.28870 1 4f2+ -0.29559 2 1s 0.86266 2 1s 1.31130 2 2py 0.90006
2 2pz 0.67835 2 2pz 8.78734 2 3d0 1.58769 2 3d2+ -0.41336 2 3d1- 1.24669
2 4f0 -0.39315 3 1s -2.56342 3 1s -9.87680 3 2py 0.39761 3 2pz 1.66617
3 2py 2.46284 3 2pz 0.57470 4 1s 4.08764 4 1s 23.74831 4 2pz 0.31175
4 2pz 0.89412 4 2py -2.03953 4 2pz 3.47669 4 3d0 -0.53201 4 3d2+ 0.88450
5 1s 1.45580 5 1s 1.11783 5 2py 1.67276 5 2pz 0.97809 5 3d2+ 0.26560
27.1 -0.00000 0.33593 1 1s -0.32108 1 1s -3.96824 1 1s 2.04055 1 2py -0.56555 1 2py 0.58496
1 2pz 0.98688 1 2py -0.44528 1 2pz -0.50174 1 3d0 0.31802 1 3d1- 0.42574
1 3d0 1.51872 1 3d1- 1.09262 1 4f1- 0.60300 1 4f0 0.26724 2 1s -0.25690
2 1s 3.04813 2 1s 21.67917 2 2py 0.85115 2 2pz 3.14759 2 2py 2.27252
2 2pz 6.20179 2 3d0 0.39853 2 3d1- 0.40654 2 3d0 2.49473 2 3d2+ 0.45156
2 3d1- 1.98504 2 4f1- 0.34599 2 4f0 -0.25300 3 1s 0.26820 3 1s -5.60589
3 1s -21.49483 3 2pz 0.33098 3 2py 1.67537 3 2pz 3.62660 3 2py 2.68611
3 2pz 3.31869 3 3d0 -0.27645 3 3d1- -0.30106 4 1s -0.72822 4 1s -2.41957
4 2py 0.32852 4 2pz -0.99835 4 3d0 -0.28805 4 3d1- 0.82469 5 1s 1.16688
5 1s 3.36629 5 2py -0.83498 5 2py -1.54175 5 2pz -0.60391 5 3d0 -0.70876
5 3d2+ -0.57467
28.1 -0.00000 0.36403 1 1s 2.17048 1 1s 5.45718 1 1s -1.33967 1 2pz 1.17268 1 2py -4.81926
1 2pz -1.32269 1 2py -0.73578 1 2pz 2.01400 1 3d0 0.31143 1 3d2+ 1.05365
1 3d1- 4.10665 1 4f1- 1.24976 1 4f0 0.47996 1 4f3- 0.26441 1 4f2+ 0.52966
2 1s 0.87636 2 1s -8.93327 2 2py -2.06534 2 2py -2.78977 2 2pz -2.65978
2 3d0 -2.56948 2 3d2+ 0.28077 2 3d1- 0.25827 2 4f1- -0.34872 3 1s 2.60485
3 1s 8.20993 3 2py -1.64895 3 2pz -1.02620 3 3d0 -0.55689 3 3d2+ -0.31285
4 1s 0.38180 4 1s -7.50396 4 2py 0.69579 4 2pz -0.26369 4 2py 1.33098
4 2pz -1.71873 4 3d0 0.48446 4 3d1- 0.73018 5 1s 0.95937 5 1s 2.66382
5 2py 1.04846 5 2pz -0.67663 5 2py 1.28938 5 2pz -4.41663 5 3d0 -0.57810
5 3d2+ 0.86739 5 3d1- 0.81852
29.1 -0.00000 0.38678 1 1s 1.16309 1 1s 4.68881 1 1s -0.87921 1 2py -0.87643 1 2py -0.33933
1 2pz -2.76531 1 2py 1.61422 1 2pz 2.56536 1 3d2+ 0.26462 1 3d1- 0.28682
1 3d0 -5.21417 1 3d2+ -2.46433 1 4f1- 1.16739 1 4f0 -1.19310 1 4f3- 0.58519
1 4f2+ -0.35516 2 1s 1.89054 2 1s -17.16327 2 2py -0.26190 2 2pz -1.31747
2 2py -3.58268 2 2pz -3.94149 2 3d0 -2.07588 2 3d2+ 0.96343 2 3d1- -0.49110
2 4f1- -0.30535 2 4f0 -0.56506 3 1s -0.31603 3 1s 4.85436 3 1s 16.08006
3 2py -1.49785 3 2pz -1.65716 3 2py -1.31949 3 2pz -3.27936 3 3d0 -0.51796
3 3d2+ -0.33385 4 1s -0.44442 4 1s -3.80278 4 2py -0.62728 4 2pz -1.50669
4 2py 1.11640 4 2pz -4.85233 4 3d0 -1.15169 4 3d2+ 1.26241 4 3d1- 0.41900
5 1s 1.17766 5 1s -2.02744 5 2py -0.82301 5 2py -2.19535 5 2pz -0.39344
5 3d2+ -1.10794 5 3d1- -0.47829
30.1 -0.00000 0.40077 1 1s 7.36515 1 2py -2.51386 1 2pz 9.12797 1 2py -1.15422 1 2pz 1.13220
1 3d0 -1.54701 1 3d2+ 1.39693 1 3d1- -1.95901 1 4f1- -2.24603 1 4f0 -0.29639
1 4f3- -0.77804 1 4f2+ -0.31340 2 1s -1.78756 2 1s -2.79276 2 2py 1.87708
2 2pz 0.90218 2 2py 1.14809 2 2pz 1.85450 2 3d2+ -1.55758 2 3d1- 1.90682
2 4f0 -0.39608 3 1s 0.25099 3 1s -2.26313 3 1s -3.54310 3 2py -0.52597
3 2pz 2.15660 3 2py -0.61271 3 2pz 0.42646 3 3d0 -1.02730 4 1s -0.59613
4 1s 5.97779 4 2py 0.49696 4 2pz -0.35604 4 2py 1.09638 4 2pz -2.42503
4 3d0 -1.87768 4 3d2+ -1.62673 4 3d1- -1.15509 5 1s -1.14407 5 1s -1.07973
5 2py -0.48756 5 2pz -0.39834 5 2py 1.93644 5 3d0 1.71262 5 3d2+ 0.30368
5 3d1- 0.68149
31.1 -0.00000 0.43168 1 1s 1.96269 1 1s -1.70919 1 2py 0.29082 1 2pz 1.67122 1 2py 4.55296
1 2pz 1.03715 1 2py -2.27919 1 2pz -2.61918 1 3d0 -0.99666 1 3d2+ -0.32986
1 3d1- -0.86384 1 3d0 -2.44340 1 3d2+ -0.47822 1 3d1- -0.35461 1 4f1- 0.56295
1 4f0 0.63149 1 4f3- -0.53928 2 1s -1.00557 2 1s -3.36503 2 2py -1.99565
2 2pz 2.17596 2 2py -0.37190 2 2pz 3.47341 2 3d0 -1.19078 2 3d2+ 0.28142
2 4f1- -0.44465 2 4f0 0.43617 3 1s 1.00384 3 2py 0.29887 3 2pz -0.76063
3 2py 0.74939 3 2pz -0.58737 3 3d0 0.77297 3 3d2+ 0.68792 4 1s 3.35946
4 1s 15.01134 4 2py 1.51977 4 2pz 1.01932 4 2py 4.60820 4 2pz 2.26001
4 3d2+ -1.58697 4 3d1- 0.37715 5 1s -1.44168 5 1s -10.76124 5 2py 0.93249
5 2pz 0.96548 5 2py 3.02253 5 2pz 4.57192 5 3d0 -0.74318 5 3d2+ 0.74389
5 3d1- -1.64895
1.2 1.89520 -0.65544 1 2px 0.34092 2 2px 0.72509 3 2px 0.42330
2.2 1.47920 -0.33782 1 2px -0.45920 2 2px -0.27056 3 2px 0.81914
3.2 0.79828 -0.05493 1 2px 0.71876 2 2px -0.67115 3 2px 0.30936
4.2 -0.00000 0.06518 1 2px 2.06725 1 2px 2.94229 2 2px -0.39182 2 2px -1.16760 4 2px -0.28758
4 2px -1.16849 5 2px -0.31779 5 2px -1.52609 5 3d2- 0.29049
5.2 -0.00000 0.13501 1 2px -0.30700 1 3d2- 1.34163 1 3d1+ 0.55114 2 2px 0.72567 2 2px 1.25234
3 2px -0.34079 3 2px -0.84431 3 3d1+ 0.33693 4 2px 0.41555 4 2px 2.38610
4 3d1+ 0.41243 5 2px -0.46282 5 2px -2.49628 5 3d2- 0.44108
6.2 -0.00000 0.14701 1 2px -0.57877 1 2px -0.49069 1 3d2- 0.95482 1 3d1+ -1.39421 2 2px 2.24297
2 3d1+ -1.19176 3 2px 0.90046 3 2px 0.91581 3 3d2- -0.28289 3 3d1+ -0.65261
4 2px -0.96451 4 3d2- -0.25868 5 2px -0.25179 5 2px -1.27973
7.2 -0.00000 0.18870 1 2px 0.83582 1 2px 0.59250 1 3d1+ -0.27515 1 3d2- -0.50009 1 3d1+ -1.04134
2 2px 1.74423 2 2px 4.10774 2 3d2- 0.88035 2 3d1+ 0.76284 3 2px -1.27170
3 2px -3.49638 3 3d2- 0.46027 3 3d1+ 1.10595 4 2px -0.62674 4 2px -3.37532
4 3d2- -0.25292 4 3d1+ -0.38536 5 2px 0.90454
8.2 -0.00000 0.20806 1 2px -0.26750 1 2px -0.44649 1 2px -5.84469 1 2px -3.63668 1 3d1+ -0.27168
1 4f3+ 0.26801 2 2px 1.01675 2 2px 2.56171 2 3d2- 0.40797 2 3d1+ -0.84424
4 2px 0.54037 4 2px 2.62495 4 3d1+ 0.39924 5 2px 0.76574 5 2px 3.51970
5 3d2- -0.55907
9.2 -0.00000 0.32701 1 2px 1.17745 1 3d1+ 0.27034 1 3d2- -0.29122 1 3d1+ 0.34344 1 4f1+ 0.37880
1 4f3+ 0.61871 1 4f2- -1.51871 2 2px -0.85191 2 2px -1.24205 2 3d1+ 1.07608
2 4f1+ 0.37824 3 2px -1.09226 3 3d2- 0.59775 3 3d1+ 0.35936 4 2px 0.80416
4 2px 0.51284 4 3d2- -1.39142 4 3d1+ 0.50283 5 2px 0.75589 5 2px 0.37605
5 3d1+ 1.57894
10.2 -0.00000 0.35274 1 2px -0.72374 1 2px -0.27392 1 3d2- 0.45770 1 3d2- 2.70908 1 3d1+ 1.46401
2 2px 0.75093 2 2px 0.62139 2 3d2- -0.25423 2 3d1+ -0.29987 4 2px 0.91907
4 2px 3.05999 4 3d2- 0.49193 4 3d1+ 0.65459 5 2px -0.86648 5 2px -2.86312
5 3d2- 0.80462
11.2 -0.00000 0.39068 1 2px 0.59511 1 2px 0.52393 1 3d2- 0.42851 1 3d1+ -0.53643 1 3d2- 2.67260
1 3d1+ -1.50979 1 4f1+ 1.20458 1 4f3+ 0.77540 2 2px 0.57276 2 2px 0.97975
2 3d2- -0.66196 2 3d1+ -2.55157 2 4f2- -0.36481 3 2px 1.54695 3 2px 0.31668
3 3d2- -0.50799 3 3d1+ -0.46972 4 2px -0.82801 4 2px -0.75147 4 3d2- -1.96355
4 3d1+ 0.54419 5 2px -2.07813 5 3d2- 1.45759
12.2 -0.00000 0.42840 1 2px -1.25134 1 2px -0.39278 1 3d1+ 0.42182 1 3d2- 0.60683 1 3d1+ 2.54980
1 4f1+ 1.22160 1 4f3+ 0.79051 1 4f2- 0.86420 2 2px -0.44969 2 2px -2.34909
2 3d2- -1.13387 2 3d1+ 0.26435 2 4f2- 0.27341 3 2px -0.57854 3 2px 0.74360
3 3d1+ 0.72878 4 2px 3.15361 4 3d2- -0.27458 4 3d1+ 2.29347 5 2px 0.71542
5 3d1+ -1.93102
13.2 -0.00000 0.48379 1 2px 0.75331 1 2px 9.11268 1 2px 2.22573 1 3d2- -2.64544 1 3d1+ 3.04469
1 4f3+ -0.89312 2 2px -1.46861 2 2px -2.89954 2 3d1+ 2.46215 3 2px -1.48233
3 2px -0.31341 3 3d2- 0.31579 3 3d1+ 0.88207 4 2px -0.54717 4 2px -1.75289
4 3d2- 1.06391 4 3d1+ -1.75161 5 2px -1.23701 5 2px -2.34811 5 3d2- 1.69676
5 3d1+ -0.64332
14.2 -0.00000 0.49349 1 2px -0.27624 1 2px -0.38752 1 3d2- 0.40269 1 3d2- -2.54826 1 3d1+ -2.16850
1 4f1+ -1.22164 1 4f3+ -1.16073 1 4f2- -0.80705 2 2px 2.56945 2 2px 1.49295
2 3d2- 2.46316 2 3d1+ 2.53000 2 4f3+ -0.36787 3 2px -2.35334 3 2px -1.12720
3 3d2- 1.19246 3 3d1+ 1.48923 4 2px 0.79809 4 3d2- 2.07836 4 3d1+ 0.48268
5 2px -0.94821 5 3d2- 0.90412 5 3d1+ 1.87183
15.2 -0.00000 0.50285 1 2px -0.52309 1 2px 0.74745 1 2px 7.48795 1 2px 1.86009 1 3d2- -0.33828
1 3d1+ 0.63248 1 3d2- 1.13956 1 3d1+ -1.79073 2 2px -1.95154 2 2px -1.86424
2 3d1+ 0.25173 2 3d2- -0.88408 2 3d1+ 1.46546 2 4f1+ -0.42971 2 4f2- 0.38958
3 2px 0.72103 3 3d1+ -0.35086 4 2px -0.58472 4 2px -2.06491 4 3d2- -0.86890
4 3d1+ 0.43761 5 2px -0.90501 5 2px -3.15149 5 3d2- 0.61274 5 3d1+ 0.69644
16.2 -0.00000 0.51234 1 2px 3.44742 1 2px 0.72935 1 3d1+ -0.40460 1 3d2- 0.38802 1 3d1+ 0.67431
1 4f1+ 1.01848 1 4f3+ 0.31472 1 4f2- 0.79793 2 2px 4.26306 2 2px 2.29173
2 3d2- 0.71793 2 3d1+ 2.28873 2 4f1+ 0.66610 2 4f2- 0.42980 3 2px -0.25970
3 2px -4.19727 3 2px -2.75716 3 3d2- 1.80051 3 3d1+ 3.17561 3 4f1+ -0.47458
3 4f2- -0.39700 4 2px -1.39983 4 2px -2.54526 4 3d2- -1.31631 4 3d1+ -0.59153
5 3d2- -0.34746 5 3d1+ -1.36587
17.2 -0.00000 0.53329 1 2px 0.29646 1 2px -0.88481 1 2px -0.28908 1 3d2- -0.36622 1 3d1+ -1.68890
1 4f1+ -0.56826 1 4f2- -0.95106 2 2px 0.86010 2 2px 0.81813 2 3d2- 1.77513
2 3d1+ 1.21758 2 4f1+ -0.52251 2 4f3+ -0.44153 2 4f2- 0.37678 3 2px -1.10610
3 2px -0.97001 3 3d2- -1.27206 3 3d1+ 1.44321 3 4f1+ -0.32401 4 2px 0.69511
4 3d2- -0.40863 5 2px 0.32879 5 2px 1.03153 5 3d1+ 1.99081
18.2 -0.00000 0.56261 1 2px -0.27217 1 3d1+ -0.34964 1 3d2- -1.97861 1 3d1+ 0.42068 1 4f1+ -0.99028
1 4f3+ 0.38320 1 4f2- 0.33207 2 2px 1.23730 2 2px 0.78413 2 3d2- 2.27486
2 4f3+ -0.29767 3 2px -0.74701 4 2px -0.38128 4 3d2- 0.66514 4 3d1+ -0.82389
5 2px -0.46312 5 3d2- 1.56673 5 3d1+ -1.01473
19.2 -0.00000 0.68013 1 2px -0.42281 1 3d2- -0.27035 1 3d2- -0.97463 1 3d1+ -1.47205 1 4f1+ 1.58034
1 4f3+ -0.92917 1 4f2- 0.29862 2 2px -1.33426 2 2px -0.30512 2 3d2- 1.47317
2 4f1+ -0.60440 3 2px 0.26414 3 3d2- -1.18882 3 4f1+ -0.48482 4 2px -1.28202
4 2px 0.28704 4 3d1+ 1.77689 5 2px 0.87829 5 3d2- -0.38436 5 3d1+ 0.40728
20.2 -0.00000 0.69300 1 2px 0.64558 1 3d1+ 0.63767 1 3d2- 0.39821 1 4f1+ 1.15137 1 4f3+ 2.88316
1 4f2- -1.83128 2 2px -0.28041 2 2px -1.04094 2 3d2- -1.73493 2 3d1+ 2.11933
2 4f1+ 1.03459 2 4f2- 0.37266 3 2px -1.95510 3 2px 0.36032 3 3d2- 1.59121
3 3d1+ -0.34891 3 4f2- -0.25830 4 2px 1.50515 4 2px 0.55004 4 3d2- -2.11298
4 3d1+ 1.00215 5 2px 2.46518 5 2px -0.51437 5 3d2- 1.26671 5 3d1+ 0.46906
21.2 -0.00000 0.73747 1 2px -0.31324 1 2px 0.84913 1 3d2- -0.45893 1 3d2- -3.67420 1 3d1+ -2.00358
1 4f1+ -1.52716 1 4f3+ -1.78794 1 4f2- -3.61683 2 2px -2.36072 2 3d2- 3.40801
2 3d1+ 1.65159 2 4f1+ -0.43456 2 4f3+ -0.63025 3 2px -0.46872 3 2px -0.31361
3 3d2- -0.27073 4 2px 0.25271 4 2px -2.06346 4 3d2- -0.28825 4 3d1+ -1.40443
5 2px 0.70179 5 2px 2.46074 5 3d2- -1.32092 5 3d1+ 2.67623
22.2 -0.00000 0.75480 1 2px 0.62328 1 3d2- -0.44387 1 3d2- -2.35714 1 3d1+ -1.05491 1 4f1+ -0.52681
1 4f3+ 0.48918 1 4f2- 2.20494 2 2px 1.81602 2 3d2- -0.86504 2 3d1+ 1.52250
3 2px -0.34308 3 3d2- 0.92016 4 2px -2.32770 4 2px -1.95831 4 3d2- 0.36433
4 3d1+ -0.74461 5 2px 1.98588 5 2px 1.47685 5 3d2- -0.36147 5 3d1+ -1.75515
23.2 -0.00000 0.84984 1 2px -0.41202 1 2px 2.00473 1 2px 0.46984 1 3d1+ -0.36198 1 3d2- 2.54914
1 3d1+ 0.65245 1 4f1+ 4.24438 1 4f3+ 2.94017 1 4f2- 0.61117 2 2px -1.54817
2 2px -0.39769 2 3d2- -3.06517 2 3d1+ -4.75241 2 4f1+ 0.28331 3 2px 2.02257
3 3d2- -1.20375 4 2px -2.67144 4 2px -0.30210 4 3d2- -2.25162 4 3d1+ 1.19932
5 2px 1.40552 5 2px -1.01411 5 3d2- 1.24073 5 3d1+ -0.45459
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
CI vector for state symmetry 1
==============================
22222220 220 0.8852909 0.3072929 0.0194671 0.1140639
22222220 202 -0.2521271 0.2414434 -0.0039163 0.6989897
222222ba 220 0.0158250 0.0353005 -0.6584252 -0.0139251
222222ab 220 -0.0158250 -0.0353005 0.6584252 0.0139251
22222220 2ba 0.1914482 -0.5527897 -0.0248948 0.2679758
22222220 2ab -0.1914482 0.5527897 0.0248948 -0.2679758
22222220 b2a 0.0760871 -0.2456789 -0.0012159 -0.1744530
22222220 a2b -0.0760871 0.2456789 0.0012159 0.1744530
22222220 022 -0.0639798 -0.1042522 0.0027653 -0.2371790
22222200 222 -0.0046946 0.0046871 -0.0127125 -0.2119069
22222220 ab2 -0.0707932 -0.0952073 -0.0052111 0.1633763
22222220 ba2 0.0707932 0.0952073 0.0052111 -0.1633763
22222a2b 220 -0.0793625 -0.1487149 -0.0667368 -0.0330708
22222b2a 220 0.0793625 0.1487149 0.0667368 0.0330708
222222ab 202 -0.0015082 0.0100598 -0.1252695 0.0155931
222222ba 202 0.0015082 -0.0100598 0.1252695 -0.0155931
22222b2a 202 0.0100739 -0.0317501 0.0006749 -0.1193166
22222a2b 202 -0.0100739 0.0317501 -0.0006749 0.1193166
2222b2a0 222 -0.0033477 -0.0014883 -0.0142112 -0.1026067
2222a2b0 222 0.0033477 0.0014883 0.0142112 0.1026067
22222ba0 222 -0.0032271 -0.0008071 -0.0006934 -0.0975878
22222ab0 222 0.0032271 0.0008071 0.0006934 0.0975878
222222ab 2ba 0.0058541 -0.0075408 0.0776622 -0.0299260
222222ba 2ab 0.0058541 -0.0075408 0.0776622 -0.0299260
222222ba 022 -0.0043332 -0.0017854 0.0752958 0.0035699
222222ab 022 0.0043332 0.0017854 -0.0752958 -0.0035699
222222ba ab2 -0.0029876 -0.0035441 0.0693880 0.0106566
222222ab ba2 -0.0029876 -0.0035441 0.0693880 0.0106566
222222ba ba2 0.0021570 0.0050901 -0.0633602 -0.0066479
222222ab ab2 0.0021570 0.0050901 -0.0633602 -0.0066479
22222022 220 -0.0592231 0.0075546 -0.0299422 -0.0007557
222222ab b2a 0.0056439 -0.0044725 -0.0563211 0.0048145
222222ba a2b 0.0056439 -0.0044725 -0.0563211 0.0048145
2222b22a 220 -0.0275627 -0.0516051 0.0141898 -0.0334910
2222a22b 220 0.0275627 0.0516051 -0.0141898 0.0334910
22222b2a a2b 0.0506617 -0.0126617 0.0252115 0.0211139
22222a2b b2a 0.0506617 -0.0126617 0.0252115 0.0211139
22222022 2ba -0.0224407 0.0506325 -0.0101693 -0.0203759
22222022 2ab 0.0224407 -0.0506325 0.0101693 0.0203759
TOTAL ENERGIES -188.73030193 -188.56941006 -188.43590869
-188.34935904
CI vector for state symmetry 2
==============================
222222a0 22b -0.6558592 0.0091999 0.0037856
222222b0 22a 0.6558592 -0.0091999 -0.0037856
22222b20 22a 0.0004908 0.6482358 0.0230890
22222a20 22b -0.0004908 -0.6482358 -0.0230890
2222222a 2b0 0.0012597 -0.0328650 0.6105512
2222222b 2a0 -0.0012597 0.0328650 -0.6105512
2222222b 20a 0.0029658 0.0071907 0.2414077
2222222a 20b -0.0029658 -0.0071907 -0.2414077
222222a0 2b2 0.2036733 0.0135174 0.0064405
222222b0 2a2 -0.2036733 -0.0135174 -0.0064405
22222b20 2a2 -0.0069192 -0.1460801 -0.0051998
22222a20 2b2 0.0069192 0.1460801 0.0051998
2222222a bab -0.0002265 -0.0085624 0.1146762
2222222b aba -0.0002265 -0.0085624 0.1146762
2222222a b20 -0.0012204 -0.0051565 0.1140340
2222222b a20 0.0012204 0.0051565 -0.1140340
2222222a 0b2 0.0003279 0.0064430 -0.1063578
2222222b 0a2 -0.0003279 -0.0064430 0.1063578
22222b20 a22 0.0155098 0.0901374 0.0028363
22222a20 b22 -0.0155098 -0.0901374 -0.0028363
222b2220 2a2 -0.0009716 0.0871056 0.0119332
222a2220 2b2 0.0009716 -0.0871056 -0.0119332
2222222a abb 0.0004252 0.0143577 -0.0819934
2222222b baa 0.0004252 0.0143577 -0.0819934
2222b220 22a -0.0012118 0.0804685 0.0415631
2222a220 22b 0.0012118 -0.0804685 -0.0415631
2222222b 02a 0.0003886 -0.0007590 -0.0732820
2222222a 02b -0.0003886 0.0007590 0.0732820
222222a0 b22 -0.0682494 -0.0378660 -0.0043599
222222b0 a22 0.0682494 0.0378660 0.0043599
222220b2 22a -0.0655744 0.0132891 0.0034985
222220a2 22b 0.0655744 -0.0132891 -0.0034985
22222abb 22a -0.0542568 0.0612535 0.0104598
22222baa 22b -0.0542568 0.0612535 0.0104598
2222222a b02 -0.0005636 0.0018953 -0.0553379
2222222b a02 0.0005636 -0.0018953 0.0553379
2222202b 22a -0.0327598 -0.0551491 -0.0104575
2222202a 22b 0.0327598 0.0551491 0.0104575
2222b220 2a2 0.0000990 0.0524889 -0.0184734
2222a220 2b2 -0.0000990 -0.0524889 0.0184734
222b2220 a22 -0.0073403 -0.0506949 -0.0058608
222a2220 b22 0.0073403 0.0506949 0.0058608
TOTAL ENERGIES -188.65011929 -188.46451127 -188.43453361
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1226.25 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 5 7.61 700 1000 520 2100 2140
GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL MULTI HF-SCF INT
CPU TIMES * 82.06 34.03 19.70 28.21
REAL TIME * 89.76 SEC
DISK USED * 4.22 GB
**********************************************************************************************************************************
PROGRAM * RS2-F12 (Explicitly correlated CASPT2 Theory) Authors: T. Shiozaki and H.-J. Werner (2010)
using RS2 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.25
Input parameters for THRESH:
PRINTCI = 0.030000
Atom=C basis=aug-cc-pVTZ-JKFI lmin=0 lmax=4
Atom=O basis=aug-cc-pVTZ-JKFI lmin=0 lmax=4
Atom=H basis=aug-cc-pVTZ-JKFI lmin=0 lmax=3
Basis set AUG-CC-PVTZ/JKFIT generated. Number of basis functions: 404
Atom=C basis=cc-pVTZ-F12_OPT lmin=0 lmax=4
Atom=O basis=cc-pVTZ-F12_OPT lmin=0 lmax=4
Atom=H basis=cc-pVTZ-F12_OPT lmin=0 lmax=3
Basis set CC-PVTZ-F12/OPTRI generated. Number of basis functions: 307
Atom=C basis=aug-cc-pVTZ-MP2F lmin=0 lmax=4
Atom=O basis=aug-cc-pVTZ-MP2F lmin=0 lmax=4
Atom=H basis=aug-cc-pVTZ-MP2F lmin=0 lmax=3
Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions: 410
Deleting transformed integrals
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 4 Roots: 1 2 3 4
Number of reference states: 4 Roots: 1 2 3 4
CAUTION!!! THIS WILL BE UPDATED SOON
Reference symmetry: 1 Singlet
Number of electrons: 24
Reference space
===============
Sym Shell Conf. CSFs
1 1 1 - 55 1 - 55
1 2 56 - 334 56 - 334
1 3 335 - 488 335 - 642
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: 233 ( 151 82 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6
Optimizing Gaussian exponents for each gem_beta
Geminal optimization for beta= 1.0000
Weight function: m=0, omega= 1.4646
Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
Convergence reached after 2 iterations. Final gradient= 7.99D-16, Step= 4.36D-06, Delta= 1.28D-09
Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328
Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224
Basis F12-ABS EwMin= 2.95E-04 EwMax= 6.98E+00 EwRatio= 4.22E-05
Basis F12-CABS EwMin= 2.06E-07 EwMax= 1.00E+00 EwRatio= 2.95E-04
Symmetry-adapted CABS vectors are used:190117
Integral transformation finished. Total CPU: 3.28 sec, npass= 1 Memory used: 2.50 MW
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -188.73030193
2 -188.56941006
3 -188.43590869
4 -188.34935904
Reference CSFs
==============
CSF Conf Shell Occupation Coefficients
1 1 1 00222222222 0.000159 0.000244 0.000032 -0.000009
2 2 1 02022222222 0.000312 0.000390 0.000030 0.000213
3 3 1 02202222222 0.000033 0.000051 0.000017 -0.000010
4 4 1 02220222222 0.000382 0.000686 -0.000229 -0.000162
5 5 1 02222022222 0.000674 0.001083 0.000457 -0.000134
6 6 1 02222202222 0.000333 0.000460 0.000087 0.001314
7 7 1 02222220222 -0.009139 -0.015561 -0.000937 0.000617
8 8 1 02222222022 0.000110 0.000542 -0.000064 0.000961
9 9 1 02222222202 0.001284 -0.000668 0.000108 -0.004139
10 10 1 02222222220 -0.002577 0.000400 -0.000052 -0.000185
11 11 1 20022222222 0.000662 0.000307 -0.000009 0.000975
12 12 1 20202222222 0.000083 0.000073 -0.000029 0.000017
13 13 1 20220222222 0.000406 0.000452 -0.000184 -0.000037
14 14 1 20222022222 0.000637 0.000513 0.000195 0.000089
15 15 1 20222202222 0.000565 0.000311 0.000380 0.003876
16 16 1 20222220222 -0.012087 -0.011237 -0.000483 -0.006206
17 17 1 20222222022 0.000543 0.001285 -0.000091 0.002667
18 18 1 20222222202 0.003148 -0.002315 0.000311 -0.011147
19 19 1 20222222220 -0.008680 -0.001130 -0.000435 -0.001153
20 20 1 22002222222 0.000223 0.000071 -0.000004 0.000183
21 21 1 22020222222 0.000502 0.000042 -0.000128 0.001168
22 22 1 22022022222 0.000694 -0.000239 0.000101 0.001292
23 23 1 22022202222 0.000344 -0.000186 0.000186 0.005878
24 24 1 22022220222 -0.006251 0.006252 0.001539 -0.024288
25 25 1 22022222022 0.003102 0.003702 -0.000282 0.005850
26 26 1 22022222202 0.006816 -0.004649 0.000497 -0.016218
27 27 1 22022222220 -0.029449 -0.016069 -0.001622 -0.006262
28 28 1 22200222222 0.000148 0.000229 -0.000137 -0.000870
29 29 1 22202022222 0.000297 0.000311 0.000035 -0.001319
30 30 1 22202202222 0.000226 0.000099 0.000125 0.003310
31 31 1 22202220222 -0.004142 -0.005565 -0.000314 0.009202
32 32 1 22202222022 0.000254 0.000269 -0.000165 0.002053
33 33 1 22202222202 0.001544 -0.000808 -0.000591 -0.008275
34 34 1 22202222220 -0.004206 0.000956 0.001555 -0.003082
35 35 1 22220022222 0.000555 0.000397 -0.000608 -0.004491
36 36 1 22220202222 0.000548 0.000172 0.000905 0.009518
37 37 1 22220220222 -0.008982 -0.008044 0.000603 -0.002976
38 38 1 22220222022 0.003176 0.002620 -0.003404 0.012322
39 39 1 22220222202 0.009335 -0.008587 -0.005239 -0.023962
40 40 1 22220222220 -0.029666 -0.009454 0.019319 -0.001686
41 41 1 22222002222 0.000494 0.000110 0.000644 0.009185
42 42 1 22222020222 -0.006747 -0.002345 0.002437 -0.007623
43 43 1 22222022022 0.003898 0.001132 0.002163 0.037245
44 44 1 22222022202 0.023801 -0.029344 0.011614 -0.048323
45 45 1 22222022220 -0.059223 0.007555 -0.029942 -0.000757
46 46 1 22222200222 -0.004695 0.004687 -0.012713 -0.211877
47 47 1 22222202022 0.003263 0.003089 0.003979 0.007692
48 48 1 22222202202 0.006878 -0.004878 -0.006247 -0.013126
49 49 1 22222202220 -0.030959 -0.016314 -0.002576 0.005781
50 50 1 22222220022 -0.063980 -0.104252 0.002765 -0.237184
51 51 1 22222220202 -0.252127 0.241443 -0.003916 0.699000
52 52 1 22222220220 0.885291 0.307293 0.019467 0.114066
53 53 1 22222222002 0.007368 0.002407 -0.000572 -0.009286
54 54 1 22222222020 -0.015072 0.004403 0.001979 0.004511
55 55 1 22222222200 -0.013640 -0.034439 -0.000427 -0.023375
56 56 2 0/\22222222 -0.000055 -0.000145 0.000009 -0.000056
57 57 2 0/2\2222222 0.000009 0.000020 -0.000100 0.000016
58 58 2 0/22\222222 -0.000156 -0.000296 0.000051 0.000048
59 59 2 0/222\22222 0.000240 0.000456 0.000132 -0.000136
60 60 2 0/2222\2222 0.000025 0.000027 -0.000570 0.000343
61 61 2 0/22222\222 0.000298 0.000608 -0.000168 -0.000148
62 62 2 02/\2222222 -0.000011 -0.000008 -0.000039 0.000051
63 63 2 02/2\222222 0.000066 0.000041 0.000024 0.000091
64 64 2 02/22\22222 -0.000087 -0.000132 0.000041 -0.000064
65 65 2 02/222\2222 0.000010 0.000029 0.000266 -0.000159
66 66 2 02/2222\222 -0.000412 -0.000800 0.000040 0.000281
67 67 2 022/\222222 0.000045 0.000068 -0.000201 -0.000024
68 68 2 022/2\22222 0.000055 0.000107 0.000311 -0.000147
69 69 2 022/22\2222 -0.000001 0.000003 -0.000320 -0.000082
70 70 2 022/222\222 0.000491 0.000861 -0.000381 -0.000374
71 71 2 0222/\22222 0.000641 0.001146 0.000063 -0.000073
72 72 2 0222/2\2222 0.000089 0.000160 -0.000668 -0.000544
73 73 2 0222/22\222 -0.000197 -0.000234 0.000334 -0.000403
74 74 2 02222/\2222 -0.000094 -0.000118 0.000018 -0.000404
75 75 2 02222/2\222 0.001399 0.002542 0.001106 0.000123
76 76 2 022222/\222 0.000318 0.000623 -0.009944 -0.000524
77 77 2 02222222/\2 0.000149 0.000099 0.000052 -0.000194
78 78 2 02222222/2\ 0.001039 -0.001569 0.000057 -0.000707
79 79 2 022222222/\ 0.001432 -0.003666 -0.000232 0.001651
80 80 2 /0\22222222 -0.000131 -0.000163 -0.000024 0.000175
81 81 2 /02\2222222 0.000026 0.000039 -0.000069 -0.000008
82 82 2 /022\222222 -0.000139 -0.000141 0.000026 0.000008
83 83 2 /0222\22222 0.000196 0.000233 0.000117 0.000030
84 84 2 /02222\2222 0.000043 0.000114 -0.000311 -0.000443
85 85 2 /022222\222 0.000130 0.000131 -0.000187 0.000076
86 86 2 /\022222222 0.000222 0.000614 0.000049 -0.000647
87 87 2 /\202222222 0.000000 0.000028 0.000013 -0.000035
88 88 2 /\220222222 0.000412 0.000618 -0.000278 -0.000083
89 89 2 /\222022222 0.000709 0.001190 0.000591 -0.000327
90 90 2 /\222202222 0.000262 0.000610 -0.000111 -0.002315
91 91 2 /\222220222 -0.009417 -0.016458 -0.001200 0.007336
92 92 2 /\222222022 0.000141 -0.000819 -0.000089 -0.001386
93 93 2 /\222222202 -0.001733 0.002644 -0.000342 0.006146
94 94 2 /\222222220 0.004796 0.000381 0.001365 -0.000213
95 95 2 /20\2222222 0.000084 0.000067 -0.000005 0.000181
96 96 2 /202\222222 -0.000095 -0.000031 -0.000015 -0.000011
97 97 2 /2022\22222 -0.000004 0.000107 -0.000015 -0.000058
98 98 2 /20222\2222 -0.000000 0.000146 0.000074 -0.000084
99 99 2 /202222\222 -0.000037 0.000233 0.000090 -0.000064
100 100 2 /2\02222222 -0.000013 -0.000010 -0.000027 0.000066
101 101 2 /2\20222222 -0.000188 -0.000133 0.000043 0.000100
102 102 2 /2\22022222 -0.000333 -0.000274 -0.000273 0.000756
103 103 2 /2\22202222 -0.000095 -0.000153 0.000105 0.001115
104 104 2 /2\22220222 0.004016 0.003203 0.000662 -0.006832
105 105 2 /2\22222022 -0.000245 0.000413 -0.000080 0.000408
106 106 2 /2\22222202 0.000826 -0.001158 -0.000198 -0.002794
107 107 2 /2\22222220 -0.001113 0.001110 0.000646 0.000961
108 108 2 /220\222222 -0.000018 -0.000007 -0.000026 -0.000007
109 109 2 /2202\22222 0.000027 0.000060 0.000092 -0.000048
110 110 2 /22022\2222 -0.000000 0.000039 -0.000066 -0.000031
111 111 2 /220222\222 0.000074 0.000163 -0.000110 -0.000347
112 112 2 /22\0222222 0.000056 0.000110 -0.000032 0.000248
113 113 2 /22\2022222 0.000129 0.000127 0.000065 0.000455
114 114 2 /22\2202222 0.000101 0.000089 -0.000037 0.000282
115 115 2 /22\2220222 -0.002241 -0.002758 -0.000039 -0.002662
116 116 2 /22\2222022 0.000160 -0.000192 -0.000309 0.000148
117 117 2 /22\2222202 -0.000237 0.000581 0.000077 -0.000574
118 118 2 /22\2222220 0.000106 -0.000013 0.001229 -0.000770
119 119 2 /2220\22222 -0.000022 0.000085 0.000078 -0.000134
120 120 2 /22202\2222 0.000042 0.000219 0.000015 0.000246
121 121 2 /222022\222 0.000057 -0.000280 -0.000121 0.000383
122 122 2 /222\022222 -0.000135 0.000138 -0.000058 -0.000902
123 123 2 /222\202222 -0.000095 0.000074 -0.000191 -0.000026
124 124 2 /222\220222 0.002571 -0.000757 -0.000521 0.002439
125 125 2 /222\222022 -0.000252 -0.000417 -0.000173 -0.000241
126 126 2 /222\222202 -0.000510 0.000542 -0.000516 0.000177
127 127 2 /222\222220 0.001811 0.001222 0.002260 0.000176
128 128 2 /22220\2222 0.000087 0.000480 0.000234 0.000102
129 129 2 /222202\222 0.000208 0.000391 0.000420 0.000059
130 130 2 /2222\02222 -0.000000 -0.000038 0.000185 0.000002
131 131 2 /2222\20222 -0.000248 -0.001012 -0.000371 0.002007
132 132 2 /2222\22022 0.000412 0.000395 0.000735 0.000537
133 133 2 /2222\22202 0.000655 -0.000650 0.000926 -0.000695
134 134 2 /2222\22220 -0.003253 -0.002111 -0.004851 -0.000595
135 135 2 /222220\222 -0.000095 0.000112 -0.000697 0.000688
136 136 2 /22222\0222 -0.000685 -0.005220 -0.001510 0.003006
137 137 2 /22222\2022 0.000003 0.000080 -0.000641 0.000049
138 138 2 /22222\2202 0.000215 -0.000107 -0.000638 0.000111
139 139 2 /22222\2220 -0.000448 -0.000063 0.003908 -0.000209
140 140 2 /222222\022 -0.000348 -0.000457 -0.001056 0.003129
141 141 2 /222222\202 -0.000902 0.001084 0.002923 -0.000535
142 142 2 /222222\220 0.002850 -0.001678 -0.001419 -0.005565
143 143 2 20/\2222222 -0.000015 -0.000016 -0.000114 0.000250
144 144 2 20/2\222222 0.000231 0.000030 0.000056 0.000431
145 145 2 20/22\22222 -0.000079 -0.000018 0.000079 -0.000393
146 146 2 20/222\2222 0.000047 0.000066 0.000078 -0.000261
147 147 2 20/2222\222 -0.000126 0.000213 -0.000294 0.000586
148 148 2 202/\222222 0.000087 0.000069 -0.000180 -0.000064
149 149 2 202/2\22222 -0.000032 0.000005 0.000243 -0.000245
150 150 2 202/22\2222 -0.000031 0.000001 -0.000052 -0.000186
151 151 2 202/222\222 0.000225 0.000569 -0.000736 -0.001020
152 152 2 2022/\22222 0.000512 0.000573 -0.000020 0.000252
153 153 2 2022/2\2222 0.000079 0.000101 0.000139 -0.001861
154 154 2 2022/22\222 -0.001204 -0.000777 0.000911 -0.001023
155 155 2 20222/\2222 -0.000069 -0.000034 -0.001345 -0.000975
156 156 2 20222/2\222 0.002872 0.002718 0.001885 0.001533
157 157 2 202222/\222 0.000491 0.000654 -0.015023 -0.002719
158 158 2 20222222/\2 0.000786 0.000853 0.000061 -0.000785
159 159 2 20222222/2\ 0.002126 -0.004636 0.000122 -0.001805
160 160 2 202222222/\ 0.003817 -0.009761 -0.000271 0.005442
161 161 2 2/0\2222222 0.000103 0.000123 -0.000047 -0.000286
162 162 2 2/02\222222 -0.000357 -0.000136 0.000075 -0.000418
163 163 2 2/022\22222 -0.000098 -0.000074 0.000054 0.000041
164 164 2 2/0222\2222 -0.000166 -0.000173 -0.000306 0.001152
165 165 2 2/02222\222 -0.000366 0.000101 -0.000025 -0.001626
166 166 2 2/\02222222 -0.000008 -0.000047 -0.000064 -0.000042
167 167 2 2/\20222222 0.000020 -0.000033 -0.000238 -0.000489
168 168 2 2/\22022222 0.000506 -0.000161 0.000233 -0.000011
169 169 2 2/\22202222 0.000318 0.000070 0.000052 0.001136
170 170 2 2/\22220222 -0.007968 -0.004171 0.000287 0.000856
171 171 2 2/\22222022 -0.000948 -0.000680 -0.000279 -0.000090
172 172 2 2/\22222202 -0.000789 0.000582 0.000276 -0.001692
173 173 2 2/\22222220 0.008068 0.008292 -0.000000 0.001265
174 174 2 2/20\222222 -0.000055 -0.000093 0.000060 0.000182
175 175 2 2/202\22222 0.000025 0.000117 0.000054 -0.000199
176 176 2 2/2022\2222 -0.000024 -0.000011 -0.000138 0.000098
177 177 2 2/20222\222 -0.000012 0.000119 -0.000035 -0.000004
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455 395 3 2/\2/\22222 0.000448 0.000058 -0.000168 0.000587
456 395 3 2//2\\22222 -0.000110 -0.000085 -0.000015 0.000071
457 396 3 2/\2/2\2222 0.000137 0.000060 0.000225 0.000969
458 396 3 2//2\2\2222 -0.000041 -0.000020 0.000028 -0.000351
459 397 3 2/\2/22\222 -0.000630 0.000311 0.000364 -0.001970
460 397 3 2//2\22\222 -0.000193 0.000706 -0.000271 -0.000153
461 398 3 2/\22/\2222 -0.000006 0.000059 -0.000519 0.000173
462 398 3 2//22\\2222 -0.000001 -0.000040 -0.000209 0.001326
463 399 3 2/\22/2\222 0.001601 0.000524 0.000973 0.004232
464 399 3 2//22\2\222 0.000249 -0.000498 -0.000333 0.001547
465 400 3 2/\222/\222 0.000219 0.000279 -0.009526 -0.000052
466 400 3 2//222\\222 0.000024 0.000050 0.000057 -0.001153
467 401 3 2/\22222/\2 -0.001440 -0.001942 -0.000065 0.002920
468 401 3 2//22222\\2 0.000341 -0.000382 -0.000136 0.000740
469 402 3 2/\22222/2\ 0.002303 0.001319 0.000336 0.003085
470 402 3 2//22222\2\ 0.000004 -0.000247 -0.000109 0.000838
471 403 3 2/\222222/\ 0.000962 0.002631 0.000101 -0.000221
472 403 3 2//222222\\ 0.000169 -0.001532 0.000097 -0.000095
473 404 3 2/2\/\22222 -0.000043 0.000027 -0.000018 -0.000327
474 404 3 2/2/\\22222 -0.000097 -0.000055 0.000042 -0.000437
475 405 3 2/2\/2\2222 -0.000005 0.000019 0.000321 -0.000318
476 405 3 2/2/\2\2222 -0.000069 -0.000039 0.000131 -0.000226
477 406 3 2/2\/22\222 -0.000311 -0.000234 -0.000304 0.001561
478 406 3 2/2/\22\222 -0.000161 -0.000122 -0.000317 -0.000040
479 407 3 2/2\2/\2222 0.000019 0.000043 -0.000504 0.000160
480 407 3 2/2/2\\2222 0.000007 -0.000025 0.000021 0.000488
481 408 3 2/2\2/2\222 0.000648 0.000720 0.000553 -0.003562
482 408 3 2/2/2\2\222 0.000024 0.000124 -0.000126 0.000073
483 409 3 2/2\22/\222 0.000149 0.000298 -0.002261 0.000852
484 409 3 2/2/22\\222 -0.000027 0.000090 -0.000872 -0.002413
485 410 3 2/2\2222/\2 -0.000009 0.000135 -0.000744 -0.000677
486 410 3 2/2/2222\\2 -0.000362 0.000575 0.000449 -0.001544
487 411 3 2/2\2222/2\ -0.000381 0.000994 -0.000403 -0.000700
488 411 3 2/2/2222\2\ -0.000007 0.000471 -0.000357 -0.001194
489 412 3 2/2\22222/\ -0.000897 0.000826 0.000482 -0.001515
490 412 3 2/2/22222\\ -0.000248 -0.000095 0.000963 -0.001211
491 413 3 2/22\/\2222 0.000065 0.000063 0.001913 0.000386
492 413 3 2/22/\\2222 -0.000100 -0.000219 0.000238 0.004535
493 414 3 2/22\/2\222 -0.002258 -0.001552 -0.001332 0.001433
494 414 3 2/22/\2\222 -0.000766 -0.000390 0.000209 0.000609
495 415 3 2/22\2/\222 -0.000464 -0.000262 0.008120 -0.003965
496 415 3 2/22/2\\222 -0.000355 -0.000081 0.000539 -0.005486
497 416 3 2/22\222/\2 -0.001125 0.000146 0.001059 -0.000334
498 416 3 2/22/222\\2 0.000132 0.000584 -0.000368 0.000001
499 417 3 2/22\222/2\ -0.003508 0.002246 0.000719 0.000630
500 417 3 2/22/222\2\ -0.000806 -0.001531 0.000589 -0.000807
501 418 3 2/22\2222/\ -0.002233 0.009199 -0.000056 -0.002933
502 418 3 2/22/2222\\ 0.001285 0.000300 -0.001039 -0.001268
503 419 3 2/222\/\222 0.000397 0.000435 0.003058 -0.001120
504 419 3 2/222/\\222 0.000609 0.000325 0.001149 0.006428
505 420 3 2/222\22/\2 0.001486 -0.000015 -0.000166 -0.000640
506 420 3 2/222/22\\2 -0.000496 -0.000672 -0.000192 -0.001227
507 421 3 2/222\22/2\ 0.004404 -0.000779 0.000619 -0.002112
508 421 3 2/222/22\2\ 0.001864 0.003437 0.000809 -0.000120
509 422 3 2/222\222/\ 0.001672 -0.010769 0.000792 0.000854
510 422 3 2/222/222\\ -0.002460 -0.000428 -0.000709 0.000347
511 423 3 2/2222\2/\2 0.000157 0.000130 -0.004466 0.000369
512 423 3 2/2222/2\\2 -0.000024 -0.000195 -0.000186 0.001376
513 424 3 2/2222\2/2\ 0.000668 0.000130 -0.008620 0.000095
514 424 3 2/2222/2\2\ 0.000358 0.000602 -0.008510 -0.001070
515 425 3 2/2222\22/\ 0.000371 -0.001494 0.003327 -0.000763
516 425 3 2/2222/22\\ -0.000347 -0.000177 0.002927 0.000220
517 426 3 2/22222\/\2 0.002617 -0.005624 -0.004192 0.004832
518 426 3 2/22222/\\2 0.000416 -0.005425 -0.000252 0.012702
519 427 3 2/22222\/2\ 0.008211 0.007222 0.000789 -0.001177
520 427 3 2/22222/\2\ 0.012581 0.001965 -0.000441 0.009194
521 428 3 2/22222\2/\ -0.006720 0.003261 0.006345 -0.019936
522 428 3 2/22222/2\\ 0.000437 -0.019140 -0.001794 0.008347
523 429 3 22/\/\22222 -0.000095 0.000123 0.000006 0.000983
524 429 3 22//\\22222 -0.000025 -0.000029 -0.000252 -0.000865
525 430 3 22/\/2\2222 -0.000050 0.000036 -0.000147 -0.001515
526 430 3 22//\2\2222 -0.000023 0.000001 -0.000247 -0.000449
527 431 3 22/\/22\222 0.000177 -0.000330 0.000203 0.001527
528 431 3 22//\22\222 0.000254 0.000074 -0.000571 0.000865
529 432 3 22/\2/\2222 0.000043 -0.000047 0.000067 -0.000470
530 432 3 22//2\\2222 0.000014 0.000020 -0.000011 -0.000533
531 433 3 22/\2/2\222 -0.000286 -0.000401 -0.000030 -0.000262
532 433 3 22//2\2\222 0.000008 0.000159 0.000500 -0.002246
533 434 3 22/\22/\222 -0.000019 -0.000278 0.002665 0.001651
534 434 3 22//22\\222 0.000073 0.000031 0.000664 0.001698
535 435 3 22/\2222/\2 -0.000126 0.001318 -0.000324 -0.003573
536 435 3 22//2222\\2 -0.000126 0.000369 -0.000719 -0.000166
537 436 3 22/\2222/2\ -0.000191 -0.001018 -0.001268 -0.000312
538 436 3 22//2222\2\ -0.000226 -0.000227 0.000797 -0.000811
539 437 3 22/\22222/\ 0.001663 -0.002451 -0.003763 0.005145
540 437 3 22//22222\\ 0.000127 -0.000225 0.000804 -0.001843
541 438 3 22/2\/\2222 -0.000180 0.000018 -0.000157 0.001289
542 438 3 22/2/\\2222 0.000067 -0.000018 -0.000142 0.002651
543 439 3 22/2\/2\222 0.000583 0.001691 0.000496 -0.001252
544 439 3 22/2/\2\222 0.000820 0.000059 -0.000335 0.004322
545 440 3 22/2\2/\222 0.000174 0.000381 -0.008076 -0.002739
546 440 3 22/2/2\\222 0.000332 -0.000194 -0.001092 0.002164
547 441 3 22/2\222/\2 0.001504 0.002282 0.000005 -0.000102
548 441 3 22/2/222\\2 -0.001192 0.001146 0.000921 -0.000692
549 442 3 22/2\222/2\ -0.004569 0.001062 0.000849 0.000784
550 442 3 22/2/222\2\ 0.000933 0.000225 -0.000785 -0.001507
551 443 3 22/2\2222/\ -0.003369 0.002305 0.002380 0.003858
552 443 3 22/2/2222\\ 0.000446 0.000365 -0.000856 -0.000326
553 444 3 22/22\/\222 -0.000237 -0.000106 -0.002180 -0.005774
554 444 3 22/22/\\222 -0.000610 0.000037 0.000601 -0.006674
555 445 3 22/22\22/\2 -0.002298 -0.002573 -0.000202 -0.004395
556 445 3 22/22/22\\2 0.001581 -0.001545 0.000481 -0.001172
557 446 3 22/22\22/2\ 0.009131 -0.007352 0.004224 -0.004254
558 446 3 22/22/22\2\ -0.001925 -0.000139 -0.000817 0.001980
559 447 3 22/22\222/\ 0.010506 -0.011938 0.004978 0.000560
560 447 3 22/22/222\\ -0.000643 0.002173 0.000231 0.002461
561 448 3 22/222\2/\2 0.000016 -0.000591 0.003418 -0.000812
562 448 3 22/222/2\\2 0.000173 -0.000257 -0.001029 0.000222
563 449 3 22/222\2/2\ 0.001870 -0.001502 -0.001314 -0.001660
564 449 3 22/222/2\2\ -0.000256 0.000019 0.006702 -0.001913
565 450 3 22/222\22/\ 0.001693 -0.002824 -0.013525 -0.001386
566 450 3 22/222/22\\ -0.000149 0.000766 -0.013823 0.001208
567 451 3 22/2222\/\2 -0.004054 0.007291 0.000425 0.008833
568 451 3 22/2222/\\2 -0.003579 0.007833 -0.000942 0.018872
569 452 3 22/2222\/2\ -0.003185 -0.019830 0.010727 0.004685
570 452 3 22/2222/\2\ -0.001356 -0.011598 0.003858 0.002203
571 453 3 22/2222\2/\ 0.011068 -0.000921 -0.003041 0.021533
572 453 3 22/2222/2\\ 0.022040 -0.020798 -0.000375 -0.017756
573 454 3 222/\/\2222 -0.000051 0.000157 -0.001207 -0.003107
574 454 3 222//\\2222 0.000062 0.000017 0.000056 0.001390
575 455 3 222/\/2\222 0.001088 0.000670 0.000979 0.008169
576 455 3 222//\2\222 0.000240 -0.000018 0.000423 0.000228
577 456 3 222/\2/\222 0.000315 0.000014 -0.003186 0.009773
578 456 3 222//2\\222 0.000405 -0.000079 0.001151 0.013509
579 457 3 222/\222/\2 -0.000034 0.001076 -0.000228 -0.006384
580 457 3 222//222\\2 0.000388 -0.000987 -0.000600 0.001413
581 458 3 222/\222/2\ 0.000629 -0.000382 -0.002815 -0.005028
582 458 3 222//222\2\ 0.000062 0.000036 0.000817 0.001274
583 459 3 222/\2222/\ 0.001772 -0.002635 -0.004585 0.000173
584 459 3 222//2222\\ -0.000112 0.000192 -0.001029 0.002720
585 460 3 222/2\/\222 -0.000322 -0.000018 -0.001117 -0.012553
586 460 3 222/2/\\222 -0.000557 -0.000198 -0.000770 -0.004712
587 461 3 222/2\22/\2 0.001521 -0.002517 -0.000061 0.013742
588 461 3 222/2/22\\2 -0.000349 0.001260 -0.000368 -0.000160
589 462 3 222/2\22/2\ 0.001942 -0.002193 0.006127 0.005134
590 462 3 222/2/22\2\ -0.000324 -0.001121 0.000074 -0.001463
591 463 3 222/2\222/\ -0.001434 -0.002057 0.008358 -0.005486
592 463 3 222/2/222\\ 0.000768 -0.000541 0.001785 -0.005046
593 464 3 222/22\2/\2 -0.000321 -0.000865 -0.005415 0.001670
594 464 3 222/22/2\\2 -0.000020 0.000145 0.001051 0.001001
595 465 3 222/22\2/2\ 0.001995 -0.000703 -0.002553 -0.000229
596 465 3 222/22/2\2\ 0.000130 -0.000401 0.001650 0.000691
597 466 3 222/22\22/\ 0.001172 -0.001513 0.009424 0.000354
598 466 3 222/22/22\\ 0.000307 -0.000830 0.000922 -0.002418
599 467 3 222/222\/\2 0.007273 -0.006061 -0.011793 0.022962
600 467 3 222/222/\\2 -0.001119 0.003571 -0.004241 0.002244
601 468 3 222/222\/2\ 0.003699 -0.004396 0.031424 -0.016227
602 468 3 222/222/\2\ -0.004580 -0.000149 0.012690 -0.007701
603 469 3 222/222\2/\ -0.013023 -0.003341 0.037589 -0.087879
604 469 3 222/222/2\\ -0.001344 0.011365 0.005298 -0.012261
605 470 3 2222/\/\222 0.000075 0.000044 0.005137 0.002876
606 470 3 2222//\\222 0.001386 0.000857 0.000239 -0.001862
607 471 3 2222/\22/\2 0.001948 0.007554 0.001614 -0.026150
608 471 3 2222//22\\2 -0.000857 0.000164 0.000185 -0.001168
609 472 3 2222/\22/2\ 0.016425 -0.012314 -0.000363 -0.008478
610 472 3 2222//22\2\ 0.002277 0.002899 0.000526 -0.000258
611 473 3 2222/\222/\ 0.018559 -0.051344 -0.007031 0.020717
612 473 3 2222//222\\ -0.001700 -0.001353 -0.002615 0.003824
613 474 3 2222/2\2/\2 0.000596 0.001027 0.003018 -0.002449
614 474 3 2222/2/2\\2 -0.000170 0.000036 -0.001706 0.003428
615 475 3 2222/2\2/2\ 0.001161 -0.000313 -0.049129 -0.003914
616 475 3 2222/2/2\2\ 0.000420 0.000990 -0.009353 -0.004132
617 476 3 2222/2\22/\ 0.001382 -0.005178 -0.026338 0.004802
618 476 3 2222/2/22\\ -0.000526 0.000361 0.003838 -0.002564
619 477 3 2222/22\/\2 -0.008252 -0.031471 0.007464 0.043303
620 477 3 2222/22/\\2 -0.000457 -0.005271 0.003385 0.014770
621 478 3 2222/22\/2\ 0.059858 -0.003735 -0.035703 0.016508
622 478 3 2222/22/\2\ 0.018535 0.005398 -0.014416 0.017338
623 479 3 2222/22\2/\ 0.032656 -0.018719 -0.033021 -0.036851
624 479 3 2222/22/2\\ -0.001079 -0.032524 -0.004663 0.015312
625 480 3 22222/\2/\2 0.000962 0.000862 -0.019268 0.005866
626 480 3 22222//2\\2 0.000227 -0.000046 0.004100 -0.005360
627 481 3 22222/\2/2\ -0.007878 0.003217 0.077340 0.004087
628 481 3 22222//2\2\ -0.000733 -0.000872 -0.000134 0.008634
629 482 3 22222/\22/\ -0.007698 0.013236 0.060718 0.001844
630 482 3 22222//22\\ 0.000277 0.000956 0.007661 0.007077
631 483 3 22222/2\/\2 0.028518 0.047122 0.019069 -0.054564
632 483 3 22222/2/\\2 0.003609 -0.000312 0.006146 -0.039811
633 484 3 22222/2\/2\ -0.090935 0.023721 -0.039078 -0.038448
634 484 3 22222/2/\2\ -0.017994 0.002776 -0.019650 -0.006547
635 485 3 22222/2\2/\ -0.072113 0.044180 -0.019048 -0.026213
636 485 3 22222/2/2\\ -0.011007 0.052984 -0.001298 0.019943
637 486 3 222222/\/\2 0.005145 0.008634 -0.132748 -0.017305
638 486 3 222222//\\2 0.001439 -0.002678 -0.010440 -0.006943
639 487 3 222222/\/2\ -0.011465 0.007838 0.063283 0.001510
640 487 3 222222//\2\ 0.000306 0.001918 0.085492 -0.019300
641 488 3 222222/\2/\ -0.010136 0.011146 -0.116482 0.014232
642 488 3 222222//2\\ -0.002724 0.006816 -0.067278 0.079021
22222022220 -0.05922
22222220022 -0.06398
22222220202 -0.25213
22222220220 0.88529
22221122220 -0.05070
22222121220 -0.11224
22222220112 -0.10012
22222220121 -0.10760
22222220211 -0.27075
22222220022 -0.10425
22222220202 0.24144
22222220220 0.30729
22221221220 0.07298
22222022211 -0.07161
22222121220 -0.21031
22222220112 -0.13464
22222220121 0.34744
22222220211 0.78176
22222121211 0.04418 0.05298
22222121220 -0.09438
22222211022 -0.10648
22222211202 -0.17716
22222211220 0.93115
22222211121 0.06328 0.08549
22222211211 -0.11648 -0.06728
22222200222 -0.21188
22222220022 -0.23718
22222220202 0.69900
22222220220 0.11407
21222210222 -0.05080
22212221220 0.05291
22221210222 0.14508
22222101222 -0.05136
22222110222 0.13798
22222121202 0.16874
22222220112 0.23105
22222220121 0.24672
22222220211 -0.37898
22222211211 0.01423 0.07902
Weight factors for SA-density in H0: 0.250000 0.250000 0.250000 0.250000
FIMAX= 0.31D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 70.02306351
Core energy: -181.06863020
Zeroth-order valence energy: -14.17638638 -13.93103300 -13.54518108 -13.61496234
Zeroth-order total energy: -125.22195307 -124.97659969 -124.59074776 -124.66052903
First-order energy: -63.50834886 -63.59281036 -63.84516093 -63.68883001
CPU time for CABS construction 0.00 seconds
AO(A)-basis ORBITAL loaded. Number of functions: 247
RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 307
Basis set AUG-CC-PVTZ-JKFI loaded. Number of basis functions: 404
DF-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions: 404
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09
THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08
CPU time for Fock matrix formation 7.15 seconds
CPU time for orbital space definition 0.13 seconds
AO(A)-basis ORBITAL loaded. Number of functions: 247
RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 307
Basis set AUG-CC-PVTZ-MP2F loaded. Number of basis functions: 410
DF-basis AUG-CC-PVTZ/MP2FIT loaded. Number of functions: 410
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09
THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08
CPU time for F12 integral evaluation 19.89 seconds
CPU time for 2-ext Coulomb integrals J_XX 1.59 sec, Elapsed time= 1.62 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 1.45 sec, Elapsed time= 1.49 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 1.16 sec, Elapsed time= 1.19 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 1.34 sec, Elapsed time= 1.37 sec
CPU time for 2-ext Coulomb integrals J_Xo 0.91 sec, Elapsed time= 0.93 sec
CPU time for 2-ext Coulomb integrals J_Xo(AO) 0.73 sec, Elapsed time= 0.74 sec
CPU time for F12 integral evaluation (CABS singles) 8.26 seconds
CPU time for F12 integral contraction 0.84 seconds
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: 636930
Number of doubly external configurations: 1673280
Total number of contracted configurations: 2310852
Total number of uncontracted configurations: 301063705
Sum of B, X, and V contributions
================================
1 -0.0526800808
CPU time for 2RDM and 3RDM contraction 0.05 seconds
CPU time for C matrix preparation 0.02 seconds
Semi-internal contributions
================================
1 -0.0003749680
* direct (semi) -0.0010257344
* hy (semi-semi) 0.0006492534
* hy (semi-pair) 0.0000015129
CPU time for F12 semi-internal treatment 0.57 seconds
Diagonal Coupling coefficients finished. Storage: 537456 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 189388 words, CPU-time: 0.00 seconds.
A level shift of 0.25 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.05172192 -0.01293048 -188.74323241 -0.01293048 -0.57201896 0.52D-01 0.86D-01 42.83
2 1 1 1.13603673 -0.60180447 -189.33210640 -0.58887399 0.00319964 0.48D-03 0.59D-04 43.64
3 1 1 1.13637862 -0.60321438 -189.33351631 -0.00140991 -0.00128349 0.18D-04 0.54D-06 44.45
4 1 1 1.13643566 -0.60326910 -189.33357103 -0.00005471 0.00007202 0.99D-06 0.22D-07 45.26
5 1 1 1.13646678 -0.60327895 -189.33358088 -0.00000986 -0.00004208 0.73D-07 0.11D-08 46.07
6 1 1 1.13646734 -0.60327923 -189.33358116 -0.00000028 0.00000368 0.65D-08 0.80D-10 46.88
7 1 1 1.13646919 -0.60327971 -189.33358164 -0.00000047 -0.00000227 0.66D-09 0.67D-11 47.69
Energies without level shift correction:
7 1 1 1.13646919 -0.56916241 -189.29946434
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I 0.00000000 -0.00000000
Space S -0.13807831 0.05117741
Space P -0.43108410 0.08529178
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.3%
S 0.1% 0.6%
P 0.4% 6.9% 1.0%
F12 init: 69.1%
Other: 21.7%
Total CPU: 53.5 seconds
=====================================
Reference coefficients greater than 0.0300000
=============================================
22222220220 0.8852909
222222202/\ -0.2707486
22222220202 -0.2521271
22222/2\220 -0.1122356
22222220/2\ -0.1076035
22222220/\2 -0.1001167
22222/2\/2\ -0.0909345
22222/2\2/\ -0.0721127
22222220022 -0.0639798
2222/22\/2\ 0.0598584
22222022220 -0.0592231
2222/\22220 -0.0507008
2222/22\220 0.0389795
22222/2\022 0.0337879
2222/22\2/\ 0.0326560
222220222/\ 0.0317359
22222202220 -0.0309588
RESULTS FOR STATE 1.1
======================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals -0.00000000 0.00000000 0.60320657
Singles 0.05117741 -0.13838427 -0.29301209
Pairs 0.08529178 -0.48376419 -0.96652924
Total 1.13646919 -0.62214846 -0.65633475
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -188.73030193
Nuclear energy 70.02306351
Kinetic energy 189.08419604
One electron energy -396.98457824
Two electron energy 137.62793309
Virial quotient -1.00131891
Correlation energy -0.60327971
!RSPT2 STATE 1.1 Energy -189.386636685358
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.16625299 -1.27214119
Dipole moment /Debye 0.00000000 0.42254529 -3.23324861
!RSPT2 expec <1.1|XX|1.1> -13.112412922196
!RSPT2 expec <1.1|YY|1.1> -12.265301906611
!RSPT2 expec <1.1|ZZ|1.1> -12.102596330194
!RSPT2 expec <1.1|YZ|1.1> -0.259213312952
!RSPT2 expec <1.1|QMXX|1.1> -0.928463803793
!RSPT2 expec <1.1|QMYY|1.1> 0.342202719584
!RSPT2 expec <1.1|QMZZ|1.1> 0.586261084209
!RSPT2 expec <1.1|QMYZ|1.1> -0.388819969428
!RSPT2 expec <1.1|QMRR|1.1> -37.480311159000
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -188.73030193
2 -188.56941006
3 -188.43590869
4 -188.34935904
Reference CSFs
==============
CSF Conf Shell Occupation Coefficients
1 1 1 00222222222 0.000159 0.000244 0.000032 -0.000009
2 2 1 02022222222 0.000312 0.000390 0.000030 0.000214
3 3 1 02202222222 0.000033 0.000051 0.000017 -0.000010
4 4 1 02220222222 0.000382 0.000686 -0.000229 -0.000162
5 5 1 02222022222 0.000674 0.001083 0.000457 -0.000134
6 6 1 02222202222 0.000333 0.000460 0.000087 0.001314
7 7 1 02222220222 -0.009139 -0.015561 -0.000937 0.000617
8 8 1 02222222022 0.000110 0.000542 -0.000064 0.000961
9 9 1 02222222202 0.001284 -0.000668 0.000108 -0.004139
10 10 1 02222222220 -0.002577 0.000400 -0.000052 -0.000185
11 11 1 20022222222 0.000662 0.000307 -0.000009 0.000975
12 12 1 20202222222 0.000083 0.000073 -0.000029 0.000017
13 13 1 20220222222 0.000406 0.000452 -0.000184 -0.000036
14 14 1 20222022222 0.000637 0.000513 0.000195 0.000089
15 15 1 20222202222 0.000565 0.000311 0.000380 0.003875
16 16 1 20222220222 -0.012087 -0.011237 -0.000483 -0.006207
17 17 1 20222222022 0.000543 0.001285 -0.000091 0.002668
18 18 1 20222222202 0.003148 -0.002315 0.000311 -0.011147
19 19 1 20222222220 -0.008680 -0.001130 -0.000435 -0.001153
20 20 1 22002222222 0.000223 0.000071 -0.000004 0.000183
21 21 1 22020222222 0.000502 0.000042 -0.000128 0.001168
22 22 1 22022022222 0.000694 -0.000239 0.000101 0.001292
23 23 1 22022202222 0.000344 -0.000186 0.000186 0.005876
24 24 1 22022220222 -0.006251 0.006252 0.001539 -0.024293
25 25 1 22022222022 0.003102 0.003702 -0.000282 0.005850
26 26 1 22022222202 0.006816 -0.004649 0.000497 -0.016218
27 27 1 22022222220 -0.029449 -0.016069 -0.001622 -0.006262
28 28 1 22200222222 0.000148 0.000229 -0.000137 -0.000869
29 29 1 22202022222 0.000297 0.000311 0.000035 -0.001319
30 30 1 22202202222 0.000226 0.000099 0.000125 0.003309
31 31 1 22202220222 -0.004142 -0.005565 -0.000314 0.009198
32 32 1 22202222022 0.000254 0.000269 -0.000165 0.002053
33 33 1 22202222202 0.001544 -0.000808 -0.000591 -0.008275
34 34 1 22202222220 -0.004206 0.000956 0.001555 -0.003083
35 35 1 22220022222 0.000555 0.000397 -0.000608 -0.004490
36 36 1 22220202222 0.000548 0.000172 0.000905 0.009515
37 37 1 22220220222 -0.008982 -0.008044 0.000603 -0.002980
38 38 1 22220222022 0.003176 0.002620 -0.003404 0.012323
39 39 1 22220222202 0.009335 -0.008587 -0.005239 -0.023963
40 40 1 22220222220 -0.029666 -0.009454 0.019319 -0.001687
41 41 1 22222002222 0.000494 0.000110 0.000644 0.009181
42 42 1 22222020222 -0.006747 -0.002345 0.002437 -0.007629
43 43 1 22222022022 0.003898 0.001132 0.002163 0.037247
44 44 1 22222022202 0.023801 -0.029344 0.011614 -0.048325
45 45 1 22222022220 -0.059223 0.007555 -0.029942 -0.000757
46 46 1 22222200222 -0.004695 0.004687 -0.012712 -0.211818
47 47 1 22222202022 0.003263 0.003089 0.003979 0.007692
48 48 1 22222202202 0.006878 -0.004878 -0.006247 -0.013127
49 49 1 22222202220 -0.030959 -0.016314 -0.002576 0.005778
50 50 1 22222220022 -0.063980 -0.104252 0.002765 -0.237195
51 51 1 22222220202 -0.252127 0.241443 -0.003916 0.699026
52 52 1 22222220220 0.885291 0.307293 0.019467 0.114071
53 53 1 22222222002 0.007368 0.002407 -0.000572 -0.009286
54 54 1 22222222020 -0.015072 0.004403 0.001979 0.004512
55 55 1 22222222200 -0.013640 -0.034439 -0.000427 -0.023377
56 56 2 0/\22222222 -0.000055 -0.000145 0.000009 -0.000056
57 57 2 0/2\2222222 0.000009 0.000020 -0.000100 0.000016
58 58 2 0/22\222222 -0.000156 -0.000296 0.000051 0.000048
59 59 2 0/222\22222 0.000240 0.000456 0.000132 -0.000136
60 60 2 0/2222\2222 0.000025 0.000027 -0.000570 0.000343
61 61 2 0/22222\222 0.000298 0.000608 -0.000168 -0.000148
62 62 2 02/\2222222 -0.000011 -0.000008 -0.000039 0.000051
63 63 2 02/2\222222 0.000066 0.000041 0.000024 0.000091
64 64 2 02/22\22222 -0.000087 -0.000132 0.000041 -0.000064
65 65 2 02/222\2222 0.000010 0.000029 0.000266 -0.000159
66 66 2 02/2222\222 -0.000412 -0.000800 0.000040 0.000281
67 67 2 022/\222222 0.000045 0.000068 -0.000201 -0.000024
68 68 2 022/2\22222 0.000055 0.000107 0.000311 -0.000147
69 69 2 022/22\2222 -0.000001 0.000003 -0.000320 -0.000082
70 70 2 022/222\222 0.000491 0.000861 -0.000381 -0.000374
71 71 2 0222/\22222 0.000641 0.001146 0.000063 -0.000073
72 72 2 0222/2\2222 0.000089 0.000160 -0.000668 -0.000544
73 73 2 0222/22\222 -0.000197 -0.000234 0.000334 -0.000403
74 74 2 02222/\2222 -0.000094 -0.000118 0.000018 -0.000404
75 75 2 02222/2\222 0.001399 0.002542 0.001106 0.000123
76 76 2 022222/\222 0.000318 0.000623 -0.009944 -0.000524
77 77 2 02222222/\2 0.000149 0.000099 0.000052 -0.000194
78 78 2 02222222/2\ 0.001039 -0.001569 0.000057 -0.000707
79 79 2 022222222/\ 0.001432 -0.003666 -0.000232 0.001651
80 80 2 /0\22222222 -0.000131 -0.000163 -0.000024 0.000175
81 81 2 /02\2222222 0.000026 0.000039 -0.000069 -0.000008
82 82 2 /022\222222 -0.000139 -0.000141 0.000026 0.000008
83 83 2 /0222\22222 0.000196 0.000233 0.000117 0.000030
84 84 2 /02222\2222 0.000043 0.000114 -0.000311 -0.000443
85 85 2 /022222\222 0.000130 0.000131 -0.000187 0.000076
86 86 2 /\022222222 0.000222 0.000614 0.000049 -0.000647
87 87 2 /\202222222 0.000000 0.000028 0.000013 -0.000035
88 88 2 /\220222222 0.000412 0.000618 -0.000278 -0.000083
89 89 2 /\222022222 0.000709 0.001190 0.000591 -0.000327
90 90 2 /\222202222 0.000262 0.000610 -0.000111 -0.002314
91 91 2 /\222220222 -0.009417 -0.016458 -0.001200 0.007336
92 92 2 /\222222022 0.000141 -0.000819 -0.000089 -0.001387
93 93 2 /\222222202 -0.001733 0.002644 -0.000342 0.006146
94 94 2 /\222222220 0.004795 0.000381 0.001365 -0.000213
95 95 2 /20\2222222 0.000084 0.000067 -0.000005 0.000181
96 96 2 /202\222222 -0.000095 -0.000031 -0.000015 -0.000011
97 97 2 /2022\22222 -0.000004 0.000107 -0.000015 -0.000058
98 98 2 /20222\2222 -0.000000 0.000146 0.000074 -0.000084
99 99 2 /202222\222 -0.000037 0.000233 0.000090 -0.000064
100 100 2 /2\02222222 -0.000013 -0.000010 -0.000027 0.000066
101 101 2 /2\20222222 -0.000188 -0.000133 0.000043 0.000100
102 102 2 /2\22022222 -0.000333 -0.000274 -0.000273 0.000756
103 103 2 /2\22202222 -0.000095 -0.000153 0.000105 0.001114
104 104 2 /2\22220222 0.004016 0.003203 0.000662 -0.006833
105 105 2 /2\22222022 -0.000245 0.000413 -0.000080 0.000407
106 106 2 /2\22222202 0.000826 -0.001158 -0.000198 -0.002794
107 107 2 /2\22222220 -0.001113 0.001110 0.000646 0.000961
108 108 2 /220\222222 -0.000018 -0.000007 -0.000026 -0.000007
109 109 2 /2202\22222 0.000027 0.000060 0.000092 -0.000048
110 110 2 /22022\2222 -0.000000 0.000039 -0.000066 -0.000031
111 111 2 /220222\222 0.000074 0.000163 -0.000110 -0.000347
112 112 2 /22\0222222 0.000056 0.000110 -0.000032 0.000248
113 113 2 /22\2022222 0.000129 0.000127 0.000065 0.000455
114 114 2 /22\2202222 0.000101 0.000089 -0.000037 0.000281
115 115 2 /22\2220222 -0.002241 -0.002758 -0.000039 -0.002660
116 116 2 /22\2222022 0.000160 -0.000192 -0.000309 0.000148
117 117 2 /22\2222202 -0.000237 0.000581 0.000077 -0.000574
118 118 2 /22\2222220 0.000106 -0.000013 0.001229 -0.000771
119 119 2 /2220\22222 -0.000022 0.000085 0.000078 -0.000134
120 120 2 /22202\2222 0.000042 0.000219 0.000015 0.000246
121 121 2 /222022\222 0.000057 -0.000280 -0.000121 0.000383
122 122 2 /222\022222 -0.000135 0.000138 -0.000058 -0.000902
123 123 2 /222\202222 -0.000095 0.000074 -0.000191 -0.000026
124 124 2 /222\220222 0.002571 -0.000757 -0.000521 0.002438
125 125 2 /222\222022 -0.000252 -0.000417 -0.000173 -0.000241
126 126 2 /222\222202 -0.000510 0.000542 -0.000516 0.000177
127 127 2 /222\222220 0.001811 0.001222 0.002260 0.000176
128 128 2 /22220\2222 0.000087 0.000480 0.000234 0.000101
129 129 2 /222202\222 0.000208 0.000391 0.000420 0.000059
130 130 2 /2222\02222 -0.000000 -0.000038 0.000185 0.000002
131 131 2 /2222\20222 -0.000248 -0.001012 -0.000371 0.002008
132 132 2 /2222\22022 0.000412 0.000395 0.000735 0.000537
133 133 2 /2222\22202 0.000655 -0.000650 0.000926 -0.000695
134 134 2 /2222\22220 -0.003253 -0.002111 -0.004851 -0.000595
135 135 2 /222220\222 -0.000095 0.000112 -0.000697 0.000688
136 136 2 /22222\0222 -0.000685 -0.005220 -0.001510 0.003008
137 137 2 /22222\2022 0.000003 0.000080 -0.000641 0.000049
138 138 2 /22222\2202 0.000215 -0.000107 -0.000638 0.000110
139 139 2 /22222\2220 -0.000448 -0.000063 0.003908 -0.000209
140 140 2 /222222\022 -0.000348 -0.000457 -0.001056 0.003129
141 141 2 /222222\202 -0.000902 0.001084 0.002923 -0.000535
142 142 2 /222222\220 0.002850 -0.001678 -0.001419 -0.005567
143 143 2 20/\2222222 -0.000015 -0.000016 -0.000114 0.000250
144 144 2 20/2\222222 0.000231 0.000030 0.000056 0.000431
145 145 2 20/22\22222 -0.000079 -0.000018 0.000079 -0.000393
146 146 2 20/222\2222 0.000047 0.000066 0.000078 -0.000260
147 147 2 20/2222\222 -0.000126 0.000213 -0.000294 0.000586
148 148 2 202/\222222 0.000087 0.000069 -0.000180 -0.000064
149 149 2 202/2\22222 -0.000032 0.000005 0.000243 -0.000245
150 150 2 202/22\2222 -0.000031 0.000001 -0.000052 -0.000186
151 151 2 202/222\222 0.000225 0.000569 -0.000736 -0.001020
152 152 2 2022/\22222 0.000512 0.000573 -0.000020 0.000252
153 153 2 2022/2\2222 0.000079 0.000101 0.000139 -0.001860
154 154 2 2022/22\222 -0.001204 -0.000777 0.000911 -0.001023
155 155 2 20222/\2222 -0.000069 -0.000034 -0.001345 -0.000974
156 156 2 20222/2\222 0.002872 0.002718 0.001885 0.001533
157 157 2 202222/\222 0.000491 0.000654 -0.015023 -0.002718
158 158 2 20222222/\2 0.000786 0.000853 0.000061 -0.000785
159 159 2 20222222/2\ 0.002126 -0.004636 0.000122 -0.001805
160 160 2 202222222/\ 0.003817 -0.009761 -0.000271 0.005442
161 161 2 2/0\2222222 0.000103 0.000123 -0.000047 -0.000286
162 162 2 2/02\222222 -0.000357 -0.000136 0.000075 -0.000418
163 163 2 2/022\22222 -0.000098 -0.000074 0.000054 0.000041
164 164 2 2/0222\2222 -0.000166 -0.000173 -0.000306 0.001152
165 165 2 2/02222\222 -0.000366 0.000101 -0.000025 -0.001627
166 166 2 2/\02222222 -0.000008 -0.000047 -0.000064 -0.000042
167 167 2 2/\20222222 0.000020 -0.000033 -0.000238 -0.000489
168 168 2 2/\22022222 0.000506 -0.000161 0.000233 -0.000011
169 169 2 2/\22202222 0.000318 0.000070 0.000052 0.001136
170 170 2 2/\22220222 -0.007968 -0.004171 0.000287 0.000856
171 171 2 2/\22222022 -0.000948 -0.000680 -0.000279 -0.000089
172 172 2 2/\22222202 -0.000789 0.000582 0.000276 -0.001692
173 173 2 2/\22222220 0.008068 0.008292 -0.000000 0.001265
174 174 2 2/20\222222 -0.000055 -0.000093 0.000060 0.000182
175 175 2 2/202\22222 0.000025 0.000117 0.000054 -0.000199
176 176 2 2/2022\2222 -0.000024 -0.000011 -0.000138 0.000098
177 177 2 2/20222\222 -0.000012 0.000119 -0.000035 -0.000004
178 178 2 2/2\0222222 -0.000003 0.000066 -0.000011 -0.000014
179 179 2 2/2\2022222 -0.000030 -0.000068 -0.000186 0.000218
180 180 2 2/2\2202222 0.000078 0.000104 0.000083 -0.001224
181 181 2 2/2\2220222 -0.001677 -0.001572 0.000553 0.001590
182 182 2 2/2\2222022 0.000095 0.000050 -0.000650 -0.000452
183 183 2 2/2\2222202 -0.000084 0.000299 -0.000845 0.002799
184 184 2 2/2\2222220 -0.000149 -0.001529 0.004517 0.000312
185 185 2 2/220\22222 0.000056 0.000216 0.000131 -0.000251
186 186 2 2/2202\2222 -0.000093 -0.000123 -0.000839 0.002602
187 187 2 2/22022\222 0.000692 0.000695 -0.000362 -0.000502
188 188 2 2/22\022222 -0.000123 0.000097 0.000342 -0.000162
189 189 2 2/22\202222 -0.000368 -0.000169 -0.000407 -0.002730
190 190 2 2/22\220222 0.006076 0.005567 -0.000587 0.002576
191 191 2 2/22\222022 -0.000597 -0.001568 0.000621 -0.002299
192 192 2 2/22\222202 -0.003104 0.003066 0.000594 0.008472
193 193 2 2/22\222220 0.008593 0.002854 -0.003938 -0.001077
194 194 2 2/2220\2222 -0.000224 -0.000337 -0.000399 0.004969
195 195 2 2/22202\222 -0.000770 -0.000343 -0.000525 0.002962
196 196 2 2/222\02222 -0.000041 0.000005 0.000462 0.001387
197 197 2 2/222\20222 0.001027 -0.003686 -0.001790 0.004119
198 198 2 2/222\22022 0.000759 0.001534 0.001068 0.002262
199 199 2 2/222\22202 0.003421 -0.004048 0.000910 -0.007674
200 200 2 2/222\22220 -0.010986 -0.004965 -0.004969 0.002224
201 201 2 2/22220\222 -0.000471 -0.000022 0.002656 -0.008839
202 202 2 2/2222\0222 0.003705 0.004108 0.011749 -0.050776
203 203 2 2/2222\2022 0.000083 -0.000032 -0.000936 0.001202
204 204 2 2/2222\2202 0.000300 -0.000460 -0.006276 -0.000376
205 205 2 2/2222\2220 -0.001570 -0.000771 0.018302 0.001550
206 206 2 2/22222\022 -0.003289 0.004404 0.000886 -0.002602
207 207 2 2/22222\202 0.003987 -0.006002 -0.004986 0.017589
208 208 2 2/22222\220 -0.000774 -0.014665 0.008628 0.009073
209 209 2 220/\222222 0.000146 0.000096 -0.000066 -0.000150
210 210 2 220/2\22222 0.000066 -0.000153 0.000016 0.000682
211 211 2 220/22\2222 0.000120 -0.000008 0.000399 0.001499
212 212 2 220/222\222 -0.000269 0.000802 0.000719 -0.003232
213 213 2 2202/\22222 0.000114 -0.000407 0.000038 0.000261
214 214 2 2202/2\2222 -0.000151 -0.000110 -0.000997 -0.003969
215 215 2 2202/22\222 0.000288 -0.001189 -0.000925 0.002608
216 216 2 22022/\2222 -0.000298 0.000071 0.000623 -0.004843
217 217 2 22022/2\222 -0.000652 0.002998 0.000375 -0.008418
218 218 2 220222/\222 -0.000041 0.000397 -0.005804 -0.000123
219 219 2 22022222/\2 0.004169 0.006298 0.000157 -0.008285
220 220 2 22022222/2\ -0.001450 -0.011588 0.000455 -0.008784
221 221 2 220222222/\ 0.006090 -0.020580 -0.000394 0.011284
222 222 2 22/0\222222 0.000087 -0.000023 -0.000002 0.000143
223 223 2 22/02\22222 -0.000032 -0.000011 -0.000071 -0.000298
224 224 2 22/022\2222 0.000020 0.000009 0.000050 0.000286
225 225 2 22/0222\222 -0.000037 -0.000151 -0.000166 0.000479
226 226 2 22/\0222222 0.000020 0.000054 -0.000074 0.000500
227 227 2 22/\2022222 -0.000190 0.000235 -0.000191 0.000301
228 228 2 22/\2202222 -0.000083 -0.000017 0.000020 0.000897
229 229 2 22/\2220222 0.002324 -0.000447 0.000178 -0.007724
230 230 2 22/\2222022 0.000462 -0.000358 -0.000112 0.002257
231 231 2 22/\2222202 0.000366 0.000033 -0.002414 -0.002096
232 232 2 22/\2222220 -0.002044 0.000714 0.006309 -0.003157
233 233 2 22/20\22222 0.000045 -0.000241 -0.000168 -0.001994
234 234 2 22/202\2222 0.000034 -0.000019 0.000121 0.000294
235 235 2 22/2022\222 -0.000240 -0.000124 -0.000751 -0.000701
236 236 2 22/2\022222 0.000568 -0.000349 0.000223 0.001151
237 237 2 22/2\202222 0.000295 0.000034 0.000012 -0.000105
238 238 2 22/2\220222 -0.007424 0.002455 0.001050 -0.010589
239 239 2 22/2\222022 0.002072 0.000929 -0.000893 -0.001682
240 240 2 22/2\222202 -0.001363 0.003828 0.001677 0.002897
241 241 2 22/2\222220 -0.003877 -0.009115 -0.002997 -0.004633
242 242 2 22/220\2222 0.000188 0.000091 -0.000434 -0.000857
243 243 2 22/2202\222 0.001282 -0.000634 0.000373 0.003437
244 244 2 22/22\02222 0.000112 -0.000077 0.000125 0.003138
245 245 2 22/22\20222 0.000224 -0.002695 0.000505 0.008806
246 246 2 22/22\22022 -0.003158 -0.000618 0.000078 0.007651
247 247 2 22/22\22202 0.004995 -0.008962 0.003329 -0.015717
248 248 2 22/22\22220 0.001541 0.019213 -0.006007 0.003979
249 249 2 22/2220\222 0.000318 -0.000215 -0.001576 0.010625
250 250 2 22/222\0222 -0.001895 -0.002254 -0.008075 0.004069
251 251 2 22/222\2022 -0.000411 0.000455 0.002454 0.001237
252 252 2 22/222\2202 0.001320 -0.001925 -0.002046 -0.003964
253 253 2 22/222\2220 -0.001064 0.002335 -0.001583 0.002092
254 254 2 22/2222\022 -0.001279 -0.000604 -0.002823 0.005810
255 255 2 22/2222\202 -0.002746 0.006656 0.003092 -0.023552
256 256 2 22/2222\220 0.012635 0.007797 0.008179 -0.021541
257 257 2 2220/\22222 0.000181 0.000305 -0.000023 -0.001051
258 258 2 2220/2\2222 0.000011 0.000032 -0.000076 -0.001178
259 259 2 2220/22\222 -0.000402 -0.000345 0.000073 0.001457
260 260 2 22202/\2222 -0.000084 -0.000003 -0.000196 -0.002229
261 261 2 22202/2\222 0.000748 0.001069 0.000939 0.000226
262 262 2 222022/\222 0.000087 0.000228 -0.005192 -0.005181
263 263 2 22202222/\2 0.000132 0.000731 0.000331 -0.001023
264 264 2 22202222/2\ 0.001141 -0.002580 0.000436 -0.000415
265 265 2 222022222/\ 0.003016 -0.005512 -0.001771 0.006692
266 266 2 222/0\22222 -0.000169 -0.000218 0.000050 -0.002147
267 267 2 222/02\2222 -0.000021 -0.000023 0.000496 -0.000345
268 268 2 222/022\222 -0.000297 0.000010 -0.000401 -0.001045
269 269 2 222/\022222 -0.000136 -0.000375 -0.000622 -0.003719
270 270 2 222/\202222 0.000143 0.000116 0.000331 -0.000235
271 271 2 222/\220222 -0.002107 -0.000536 0.000319 0.006213
272 272 2 222/\222022 0.000110 0.000428 -0.002062 0.001872
273 273 2 222/\222202 0.001920 -0.001375 -0.004417 0.001701
274 274 2 222/\222220 -0.004424 -0.001765 0.015493 -0.001396
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550 442 3 22/2/222\2\ 0.000933 0.000225 -0.000785 -0.001507
551 443 3 22/2\2222/\ -0.003369 0.002305 0.002380 0.003858
552 443 3 22/2/2222\\ 0.000446 0.000365 -0.000856 -0.000326
553 444 3 22/22\/\222 -0.000237 -0.000106 -0.002180 -0.005771
554 444 3 22/22/\\222 -0.000610 0.000037 0.000601 -0.006672
555 445 3 22/22\22/\2 -0.002298 -0.002573 -0.000202 -0.004396
556 445 3 22/22/22\\2 0.001581 -0.001545 0.000481 -0.001172
557 446 3 22/22\22/2\ 0.009131 -0.007352 0.004224 -0.004254
558 446 3 22/22/22\2\ -0.001925 -0.000139 -0.000817 0.001980
559 447 3 22/22\222/\ 0.010506 -0.011938 0.004978 0.000561
560 447 3 22/22/222\\ -0.000643 0.002173 0.000231 0.002461
561 448 3 22/222\2/\2 0.000016 -0.000591 0.003418 -0.000812
562 448 3 22/222/2\\2 0.000173 -0.000257 -0.001029 0.000222
563 449 3 22/222\2/2\ 0.001870 -0.001502 -0.001314 -0.001660
564 449 3 22/222/2\2\ -0.000256 0.000019 0.006702 -0.001913
565 450 3 22/222\22/\ 0.001693 -0.002824 -0.013525 -0.001386
566 450 3 22/222/22\\ -0.000149 0.000766 -0.013823 0.001208
567 451 3 22/2222\/\2 -0.004054 0.007291 0.000425 0.008833
568 451 3 22/2222/\\2 -0.003579 0.007833 -0.000942 0.018873
569 452 3 22/2222\/2\ -0.003185 -0.019830 0.010727 0.004684
570 452 3 22/2222/\2\ -0.001356 -0.011598 0.003858 0.002202
571 453 3 22/2222\2/\ 0.011068 -0.000921 -0.003041 0.021535
572 453 3 22/2222/2\\ 0.022040 -0.020798 -0.000375 -0.017756
573 454 3 222/\/\2222 -0.000051 0.000157 -0.001207 -0.003107
574 454 3 222//\\2222 0.000062 0.000017 0.000056 0.001391
575 455 3 222/\/2\222 0.001088 0.000670 0.000979 0.008167
576 455 3 222//\2\222 0.000240 -0.000018 0.000423 0.000228
577 456 3 222/\2/\222 0.000315 0.000014 -0.003186 0.009769
578 456 3 222//2\\222 0.000405 -0.000079 0.001151 0.013503
579 457 3 222/\222/\2 -0.000034 0.001076 -0.000228 -0.006384
580 457 3 222//222\\2 0.000388 -0.000987 -0.000600 0.001413
581 458 3 222/\222/2\ 0.000629 -0.000382 -0.002815 -0.005029
582 458 3 222//222\2\ 0.000062 0.000036 0.000817 0.001274
583 459 3 222/\2222/\ 0.001772 -0.002635 -0.004585 0.000174
584 459 3 222//2222\\ -0.000112 0.000192 -0.001029 0.002720
585 460 3 222/2\/\222 -0.000322 -0.000018 -0.001117 -0.012549
586 460 3 222/2/\\222 -0.000557 -0.000198 -0.000770 -0.004709
587 461 3 222/2\22/\2 0.001521 -0.002517 -0.000061 0.013742
588 461 3 222/2/22\\2 -0.000349 0.001260 -0.000368 -0.000160
589 462 3 222/2\22/2\ 0.001942 -0.002193 0.006127 0.005134
590 462 3 222/2/22\2\ -0.000324 -0.001121 0.000074 -0.001463
591 463 3 222/2\222/\ -0.001434 -0.002057 0.008358 -0.005487
592 463 3 222/2/222\\ 0.000768 -0.000541 0.001785 -0.005046
593 464 3 222/22\2/\2 -0.000321 -0.000865 -0.005415 0.001671
594 464 3 222/22/2\\2 -0.000020 0.000145 0.001051 0.001000
595 465 3 222/22\2/2\ 0.001995 -0.000703 -0.002553 -0.000229
596 465 3 222/22/2\2\ 0.000130 -0.000401 0.001650 0.000691
597 466 3 222/22\22/\ 0.001172 -0.001513 0.009424 0.000353
598 466 3 222/22/22\\ 0.000307 -0.000830 0.000922 -0.002418
599 467 3 222/222\/\2 0.007273 -0.006061 -0.011793 0.022963
600 467 3 222/222/\\2 -0.001119 0.003571 -0.004241 0.002244
601 468 3 222/222\/2\ 0.003699 -0.004396 0.031424 -0.016229
602 468 3 222/222/\2\ -0.004580 -0.000149 0.012690 -0.007701
603 469 3 222/222\2/\ -0.013023 -0.003341 0.037589 -0.087884
604 469 3 222/222/2\\ -0.001344 0.011365 0.005298 -0.012261
605 470 3 2222/\/\222 0.000075 0.000044 0.005137 0.002874
606 470 3 2222//\\222 0.001386 0.000857 0.000239 -0.001858
607 471 3 2222/\22/\2 0.001948 0.007554 0.001614 -0.026152
608 471 3 2222//22\\2 -0.000857 0.000164 0.000185 -0.001168
609 472 3 2222/\22/2\ 0.016425 -0.012314 -0.000363 -0.008479
610 472 3 2222//22\2\ 0.002277 0.002899 0.000526 -0.000258
611 473 3 2222/\222/\ 0.018559 -0.051344 -0.007031 0.020717
612 473 3 2222//222\\ -0.001700 -0.001353 -0.002615 0.003824
613 474 3 2222/2\2/\2 0.000596 0.001027 0.003018 -0.002449
614 474 3 2222/2/2\\2 -0.000170 0.000036 -0.001706 0.003427
615 475 3 2222/2\2/2\ 0.001161 -0.000313 -0.049129 -0.003913
616 475 3 2222/2/2\2\ 0.000420 0.000990 -0.009353 -0.004130
617 476 3 2222/2\22/\ 0.001382 -0.005178 -0.026338 0.004801
618 476 3 2222/2/22\\ -0.000526 0.000361 0.003838 -0.002562
619 477 3 2222/22\/\2 -0.008252 -0.031471 0.007464 0.043304
620 477 3 2222/22/\\2 -0.000457 -0.005271 0.003385 0.014770
621 478 3 2222/22\/2\ 0.059858 -0.003735 -0.035703 0.016509
622 478 3 2222/22/\2\ 0.018535 0.005398 -0.014417 0.017338
623 479 3 2222/22\2/\ 0.032656 -0.018719 -0.033022 -0.036849
624 479 3 2222/22/2\\ -0.001079 -0.032524 -0.004663 0.015314
625 480 3 22222/\2/\2 0.000962 0.000862 -0.019268 0.005866
626 480 3 22222//2\\2 0.000227 -0.000046 0.004101 -0.005358
627 481 3 22222/\2/2\ -0.007878 0.003217 0.077340 0.004087
628 481 3 22222//2\2\ -0.000733 -0.000872 -0.000134 0.008631
629 482 3 22222/\22/\ -0.007698 0.013236 0.060718 0.001842
630 482 3 22222//22\\ 0.000277 0.000956 0.007661 0.007076
631 483 3 22222/2\/\2 0.028518 0.047122 0.019069 -0.054565
632 483 3 22222/2/\\2 0.003609 -0.000312 0.006146 -0.039811
633 484 3 22222/2\/2\ -0.090935 0.023721 -0.039078 -0.038448
634 484 3 22222/2/\2\ -0.017994 0.002776 -0.019650 -0.006548
635 485 3 22222/2\2/\ -0.072113 0.044180 -0.019048 -0.026213
636 485 3 22222/2/2\\ -0.011007 0.052984 -0.001299 0.019944
637 486 3 222222/\/\2 0.005145 0.008634 -0.132748 -0.017306
638 486 3 222222//\\2 0.001439 -0.002678 -0.010440 -0.006944
639 487 3 222222/\/2\ -0.011465 0.007838 0.063283 0.001513
640 487 3 222222//\2\ 0.000306 0.001918 0.085492 -0.019295
641 488 3 222222/\2/\ -0.010136 0.011146 -0.116481 0.014240
642 488 3 222222//2\\ -0.002724 0.006816 -0.067278 0.079008
22222022220 -0.05922
22222220022 -0.06398
22222220202 -0.25213
22222220220 0.88529
22221122220 -0.05070
22222121220 -0.11224
22222220112 -0.10012
22222220121 -0.10760
22222220211 -0.27075
22222220022 -0.10425
22222220202 0.24144
22222220220 0.30729
22221221220 0.07298
22222022211 -0.07161
22222121220 -0.21031
22222220112 -0.13464
22222220121 0.34744
22222220211 0.78176
22222121211 0.04418 0.05298
22222121220 -0.09438
22222211022 -0.10648
22222211202 -0.17716
22222211220 0.93115
22222211121 0.06328 0.08549
22222211211 -0.11648 -0.06728
22222200222 -0.21182
22222220022 -0.23720
22222220202 0.69903
22222220220 0.11407
21222210222 -0.05078
22212221220 0.05291
22221210222 0.14501
22222101222 -0.05135
22222110222 0.13792
22222121202 0.16875
22222220112 0.23107
22222220121 0.24672
22222220211 -0.37899
22222211211 0.01424 0.07901
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.41D-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: 636930
Number of doubly external configurations: 1673280
Total number of contracted configurations: 2310852
Total number of uncontracted configurations: 301063705
Sum of B, X, and V contributions
================================
1 -0.0532398050
CPU time for 2RDM and 3RDM contraction 0.05 seconds
CPU time for C matrix preparation 0.01 seconds
Semi-internal contributions
================================
1 -0.0003808419
* direct (semi) -0.0010602975
* hy (semi-semi) 0.0006780901
* hy (semi-pair) 0.0000013654
CPU time for F12 semi-internal treatment 0.57 seconds
Diagonal Coupling coefficients finished. Storage: 537456 words, CPU-Time: 0.09 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 189388 words, CPU-time: 0.00 seconds.
A level shift of 0.25 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.07764533 -0.01941133 -188.58882139 -0.01941133 -0.60162880 0.78D-01 0.90D-01 50.14
2 1 1 1.16735545 -0.64003139 -189.20944144 -0.62062006 0.00225681 0.76D-03 0.73D-04 50.95
3 1 1 1.16848767 -0.64208055 -189.21149060 -0.00204916 -0.00169005 0.38D-04 0.74D-06 51.76
4 1 1 1.16866491 -0.64219479 -189.21160485 -0.00011425 0.00002051 0.29D-05 0.33D-07 52.57
5 1 1 1.16874934 -0.64222072 -189.21163078 -0.00002593 -0.00007422 0.30D-06 0.21D-08 53.37
6 1 1 1.16876010 -0.64222385 -189.21163391 -0.00000313 -0.00000652 0.38D-07 0.19D-09 54.18
7 1 1 1.16876712 -0.64222566 -189.21163571 -0.00000181 -0.00001107 0.55D-08 0.20D-10 54.99
8 1 1 1.16876806 -0.64222590 -189.21163596 -0.00000024 -0.00000646 0.86D-09 0.25D-11 55.81
9 1 1 1.16876881 -0.64222609 -189.21163614 -0.00000019 -0.00000685 0.15D-09 0.35D-12 56.62
Energies without level shift correction:
9 1 1 1.16876881 -0.60003389 -189.16944394
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I 0.00000000 0.00000000
Space S -0.15695080 0.07968467
Space P -0.44308308 0.08908414
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.6%
S 0.1% 1.2%
P 0.6% 13.3% 1.8%
F12 init: 58.6%
Other: 23.7%
Total CPU: 64.2 seconds
=====================================
Wavefunction saved on 1.1
Reference coefficients greater than 0.0300000
=============================================
222222202/\ 0.7817627
22222220/2\ 0.3474425
22222220220 0.3072929
22222220202 0.2414434
22222/2\220 -0.2103144
22222220/\2 -0.1346436
22222220022 -0.1042523
2222/22\220 0.0729809
222220222/\ -0.0716051
22222/2/2\\ 0.0529841
2222/\222/\ -0.0513442
222222/\220 -0.0499225
22222/2\/\2 0.0471221
22222/2\202 0.0449014
22222/2\2/\ 0.0441797
22222222200 -0.0344392
2222/22/2\\ -0.0325236
2222/22\/\2 -0.0314707
2222/22\202 -0.0309504
Coefficients of singly external configurations greater than 0.0300000
=====================================================================
222222202\0 4.2 0.0521376
222222202\0 8.2 0.0477069
222222202\0 16.2 0.0451199
222222202\0 5.2 -0.0389759
222222202\0 10.2 0.0346572
222222\0220 16.1 0.0304319
RESULTS FOR STATE 1.1
======================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00000000 0.00000000 0.64213873
Singles 0.07968467 -0.15725003 -0.33626752
Pairs 0.08908414 -0.49632289 -1.00171795
Total 1.16876881 -0.65357292 -0.69584674
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -188.56941006
Nuclear energy 70.02306351
Kinetic energy 189.36906511
One electron energy -396.84018127
Two electron energy 137.60548161
Virial quotient -0.99916867
Correlation energy -0.64222609
!RSPT2 STATE 1.1 Energy -189.265256790183
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.12700090 -1.42370084
Dipole moment /Debye 0.00000000 0.32278294 -3.61844959
!RSPT2 expec <1.1|XX|1.1> -13.490903284163
!RSPT2 expec <1.1|YY|1.1> -12.752424375820
!RSPT2 expec <1.1|ZZ|1.1> -11.955602755504
!RSPT2 expec <1.1|YZ|1.1> -0.435502424251
!RSPT2 expec <1.1|QMXX|1.1> -1.136889718501
!RSPT2 expec <1.1|QMYY|1.1> -0.029171355987
!RSPT2 expec <1.1|QMZZ|1.1> 1.166061074488
!RSPT2 expec <1.1|QMYZ|1.1> -0.653253636376
!RSPT2 expec <1.1|QMRR|1.1> -38.198930415487
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -188.73030193
2 -188.56941006
3 -188.43590869
4 -188.34935904
Reference CSFs
==============
CSF Conf Shell Occupation Coefficients
1 1 1 00222222222 0.000159 0.000244 0.000032 -0.000009
2 2 1 02022222222 0.000312 0.000390 0.000030 0.000214
3 3 1 02202222222 0.000033 0.000051 0.000017 -0.000010
4 4 1 02220222222 0.000382 0.000686 -0.000229 -0.000162
5 5 1 02222022222 0.000674 0.001083 0.000457 -0.000134
6 6 1 02222202222 0.000333 0.000460 0.000087 0.001314
7 7 1 02222220222 -0.009139 -0.015561 -0.000937 0.000617
8 8 1 02222222022 0.000110 0.000542 -0.000064 0.000961
9 9 1 02222222202 0.001284 -0.000668 0.000108 -0.004139
10 10 1 02222222220 -0.002577 0.000400 -0.000052 -0.000185
11 11 1 20022222222 0.000662 0.000307 -0.000009 0.000975
12 12 1 20202222222 0.000083 0.000073 -0.000029 0.000017
13 13 1 20220222222 0.000406 0.000452 -0.000184 -0.000036
14 14 1 20222022222 0.000637 0.000513 0.000195 0.000089
15 15 1 20222202222 0.000565 0.000311 0.000380 0.003875
16 16 1 20222220222 -0.012087 -0.011237 -0.000483 -0.006207
17 17 1 20222222022 0.000543 0.001285 -0.000091 0.002668
18 18 1 20222222202 0.003148 -0.002315 0.000311 -0.011147
19 19 1 20222222220 -0.008680 -0.001130 -0.000435 -0.001153
20 20 1 22002222222 0.000223 0.000071 -0.000004 0.000183
21 21 1 22020222222 0.000502 0.000042 -0.000128 0.001168
22 22 1 22022022222 0.000694 -0.000239 0.000101 0.001292
23 23 1 22022202222 0.000344 -0.000186 0.000186 0.005876
24 24 1 22022220222 -0.006251 0.006252 0.001539 -0.024293
25 25 1 22022222022 0.003102 0.003702 -0.000282 0.005850
26 26 1 22022222202 0.006816 -0.004649 0.000497 -0.016218
27 27 1 22022222220 -0.029449 -0.016069 -0.001622 -0.006262
28 28 1 22200222222 0.000148 0.000229 -0.000137 -0.000869
29 29 1 22202022222 0.000297 0.000311 0.000035 -0.001319
30 30 1 22202202222 0.000226 0.000099 0.000125 0.003309
31 31 1 22202220222 -0.004142 -0.005565 -0.000314 0.009198
32 32 1 22202222022 0.000254 0.000269 -0.000165 0.002053
33 33 1 22202222202 0.001544 -0.000808 -0.000591 -0.008275
34 34 1 22202222220 -0.004206 0.000956 0.001555 -0.003083
35 35 1 22220022222 0.000555 0.000397 -0.000608 -0.004490
36 36 1 22220202222 0.000548 0.000172 0.000905 0.009515
37 37 1 22220220222 -0.008982 -0.008044 0.000603 -0.002980
38 38 1 22220222022 0.003176 0.002620 -0.003404 0.012323
39 39 1 22220222202 0.009335 -0.008587 -0.005239 -0.023963
40 40 1 22220222220 -0.029666 -0.009454 0.019319 -0.001687
41 41 1 22222002222 0.000494 0.000110 0.000644 0.009181
42 42 1 22222020222 -0.006747 -0.002345 0.002437 -0.007629
43 43 1 22222022022 0.003898 0.001132 0.002163 0.037247
44 44 1 22222022202 0.023801 -0.029344 0.011614 -0.048325
45 45 1 22222022220 -0.059223 0.007555 -0.029942 -0.000757
46 46 1 22222200222 -0.004695 0.004687 -0.012712 -0.211818
47 47 1 22222202022 0.003263 0.003089 0.003979 0.007692
48 48 1 22222202202 0.006878 -0.004878 -0.006247 -0.013127
49 49 1 22222202220 -0.030959 -0.016314 -0.002576 0.005778
50 50 1 22222220022 -0.063980 -0.104252 0.002765 -0.237195
51 51 1 22222220202 -0.252127 0.241443 -0.003916 0.699026
52 52 1 22222220220 0.885291 0.307293 0.019467 0.114071
53 53 1 22222222002 0.007368 0.002407 -0.000572 -0.009286
54 54 1 22222222020 -0.015072 0.004403 0.001979 0.004512
55 55 1 22222222200 -0.013640 -0.034439 -0.000427 -0.023377
56 56 2 0/\22222222 -0.000055 -0.000145 0.000009 -0.000056
57 57 2 0/2\2222222 0.000009 0.000020 -0.000100 0.000016
58 58 2 0/22\222222 -0.000156 -0.000296 0.000051 0.000048
59 59 2 0/222\22222 0.000240 0.000456 0.000132 -0.000136
60 60 2 0/2222\2222 0.000025 0.000027 -0.000570 0.000343
61 61 2 0/22222\222 0.000298 0.000608 -0.000168 -0.000148
62 62 2 02/\2222222 -0.000011 -0.000008 -0.000039 0.000051
63 63 2 02/2\222222 0.000066 0.000041 0.000024 0.000091
64 64 2 02/22\22222 -0.000087 -0.000132 0.000041 -0.000064
65 65 2 02/222\2222 0.000010 0.000029 0.000266 -0.000159
66 66 2 02/2222\222 -0.000412 -0.000800 0.000040 0.000281
67 67 2 022/\222222 0.000045 0.000068 -0.000201 -0.000024
68 68 2 022/2\22222 0.000055 0.000107 0.000311 -0.000147
69 69 2 022/22\2222 -0.000001 0.000003 -0.000320 -0.000082
70 70 2 022/222\222 0.000491 0.000861 -0.000381 -0.000374
71 71 2 0222/\22222 0.000641 0.001146 0.000063 -0.000073
72 72 2 0222/2\2222 0.000089 0.000160 -0.000668 -0.000544
73 73 2 0222/22\222 -0.000197 -0.000234 0.000334 -0.000403
74 74 2 02222/\2222 -0.000094 -0.000118 0.000018 -0.000404
75 75 2 02222/2\222 0.001399 0.002542 0.001106 0.000123
76 76 2 022222/\222 0.000318 0.000623 -0.009944 -0.000524
77 77 2 02222222/\2 0.000149 0.000099 0.000052 -0.000194
78 78 2 02222222/2\ 0.001039 -0.001569 0.000057 -0.000707
79 79 2 022222222/\ 0.001432 -0.003666 -0.000232 0.001651
80 80 2 /0\22222222 -0.000131 -0.000163 -0.000024 0.000175
81 81 2 /02\2222222 0.000026 0.000039 -0.000069 -0.000008
82 82 2 /022\222222 -0.000139 -0.000141 0.000026 0.000008
83 83 2 /0222\22222 0.000196 0.000233 0.000117 0.000030
84 84 2 /02222\2222 0.000043 0.000114 -0.000311 -0.000443
85 85 2 /022222\222 0.000130 0.000131 -0.000187 0.000076
86 86 2 /\022222222 0.000222 0.000614 0.000049 -0.000647
87 87 2 /\202222222 0.000000 0.000028 0.000013 -0.000035
88 88 2 /\220222222 0.000412 0.000618 -0.000278 -0.000083
89 89 2 /\222022222 0.000709 0.001190 0.000591 -0.000327
90 90 2 /\222202222 0.000262 0.000610 -0.000111 -0.002314
91 91 2 /\222220222 -0.009417 -0.016458 -0.001200 0.007336
92 92 2 /\222222022 0.000141 -0.000819 -0.000089 -0.001387
93 93 2 /\222222202 -0.001733 0.002644 -0.000342 0.006146
94 94 2 /\222222220 0.004795 0.000381 0.001365 -0.000213
95 95 2 /20\2222222 0.000084 0.000067 -0.000005 0.000181
96 96 2 /202\222222 -0.000095 -0.000031 -0.000015 -0.000011
97 97 2 /2022\22222 -0.000004 0.000107 -0.000015 -0.000058
98 98 2 /20222\2222 -0.000000 0.000146 0.000074 -0.000084
99 99 2 /202222\222 -0.000037 0.000233 0.000090 -0.000064
100 100 2 /2\02222222 -0.000013 -0.000010 -0.000027 0.000066
101 101 2 /2\20222222 -0.000188 -0.000133 0.000043 0.000100
102 102 2 /2\22022222 -0.000333 -0.000274 -0.000273 0.000756
103 103 2 /2\22202222 -0.000095 -0.000153 0.000105 0.001114
104 104 2 /2\22220222 0.004016 0.003203 0.000662 -0.006833
105 105 2 /2\22222022 -0.000245 0.000413 -0.000080 0.000407
106 106 2 /2\22222202 0.000826 -0.001158 -0.000198 -0.002794
107 107 2 /2\22222220 -0.001113 0.001110 0.000646 0.000961
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314 314 2 222220222/\ 0.031736 -0.071605 0.014382 0.028817
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387 361 3 /2\22/2\222 -0.000166 -0.001163 -0.000290 0.000730
388 361 3 /2/22\2\222 0.000150 0.000225 0.000053 0.000376
389 362 3 /2\222/\222 -0.000050 -0.000118 0.003585 -0.000117
390 362 3 /2/222\\222 0.000055 0.000028 -0.000563 0.001140
391 363 3 /2\22222/\2 0.000158 -0.000102 -0.000201 0.000907
392 363 3 /2/22222\\2 0.000056 0.000097 0.000072 0.000304
393 364 3 /2\22222/2\ 0.001143 -0.001219 0.000086 -0.000038
394 364 3 /2/22222\2\ 0.000036 0.000070 -0.000048 0.000346
395 365 3 /2\222222/\ 0.001414 -0.001973 -0.000139 -0.000182
396 365 3 /2/222222\\ 0.000226 -0.000451 -0.000248 -0.000092
397 366 3 /22\/\22222 0.000110 0.000171 0.000028 0.000402
398 366 3 /22/\\22222 -0.000034 -0.000038 0.000069 0.000127
399 367 3 /22\/2\2222 0.000015 0.000001 0.000025 0.000178
400 367 3 /22/\2\2222 -0.000004 0.000030 0.000064 0.000079
401 368 3 /22\/22\222 -0.000218 -0.000024 0.000181 -0.000264
402 368 3 /22/\22\222 -0.000078 -0.000102 -0.000016 -0.000272
403 369 3 /22\2/\2222 -0.000012 -0.000006 -0.000225 -0.000095
404 369 3 /22/2\\2222 0.000005 0.000020 0.000034 -0.000520
405 370 3 /22\2/2\222 0.000541 0.000488 0.000228 0.000347
406 370 3 /22/2\2\222 -0.000000 0.000018 0.000110 -0.000308
407 371 3 /22\22/\222 0.000020 0.000006 -0.002975 0.001140
408 371 3 /22/22\\222 -0.000024 -0.000157 -0.000025 0.003267
409 372 3 /22\2222/\2 -0.000149 0.000175 -0.000090 -0.000269
410 372 3 /22/2222\\2 -0.000099 0.000143 0.000197 -0.000664
411 373 3 /22\2222/2\ -0.000243 0.000252 -0.000037 0.000144
412 373 3 /22/2222\2\ 0.000012 0.000219 -0.000317 -0.000373
413 374 3 /22\22222/\ -0.000074 -0.000027 -0.000074 0.001315
414 374 3 /22/22222\\ -0.000134 0.000073 0.000372 -0.000123
415 375 3 /222\/\2222 -0.000028 -0.000216 0.000239 0.000491
416 375 3 /222/\\2222 0.000089 0.000318 0.000294 0.000703
417 376 3 /222\/2\222 -0.000512 0.000172 -0.000052 -0.000032
418 376 3 /222/\2\222 0.000016 0.000194 -0.000015 -0.000388
419 377 3 /222\2/\222 -0.000160 -0.000280 0.002895 0.002906
420 377 3 /222/2\\222 -0.000074 -0.000218 -0.000091 0.002317
421 378 3 /222\222/\2 -0.000390 -0.000062 -0.000018 0.000948
422 378 3 /222/222\\2 0.000133 0.000208 -0.000356 -0.000348
423 379 3 /222\222/2\ -0.000442 -0.000269 -0.000335 0.000903
424 379 3 /222/222\2\ -0.000518 -0.000599 0.000725 -0.000457
425 380 3 /222\2222/\ 0.000162 0.001371 -0.001174 -0.000206
426 380 3 /222/2222\\ 0.000549 0.000126 -0.000489 -0.000551
427 381 3 /2222\/\222 0.000067 0.000021 -0.000115 -0.001880
428 381 3 /2222/\\222 -0.000100 0.000138 0.000585 -0.004367
429 382 3 /2222\22/\2 0.000558 0.000233 0.000517 -0.001972
430 382 3 /2222/22\\2 -0.000293 -0.000243 0.000106 -0.000038
431 383 3 /2222\22/2\ 0.000674 0.000759 0.000185 -0.001752
432 383 3 /2222/22\2\ 0.001108 0.001354 0.000014 -0.000132
433 384 3 /2222\222/\ -0.000247 -0.002624 0.000488 0.000765
434 384 3 /2222/222\\ -0.001049 -0.000447 0.000196 -0.000509
435 385 3 /22222\2/\2 0.000031 0.000018 -0.001328 -0.000149
436 385 3 /22222/2\\2 -0.000020 0.000020 0.000030 0.000483
437 386 3 /22222\2/2\ 0.000293 0.000090 -0.001366 -0.000780
438 386 3 /22222/2\2\ 0.000195 0.000185 -0.004367 -0.000285
439 387 3 /22222\22/\ 0.000097 -0.000656 0.002304 -0.000178
440 387 3 /22222/22\\ -0.000014 -0.000237 0.003403 -0.000165
441 388 3 /222222\/\2 0.000571 -0.001607 -0.000484 -0.006040
442 388 3 /222222/\\2 0.000467 -0.002733 -0.000759 0.004026
443 389 3 /222222\/2\ 0.000694 0.006413 0.003813 0.000690
444 389 3 /222222/\2\ 0.004869 0.003491 -0.000374 0.004029
445 390 3 /222222\2/\ -0.004557 0.002423 0.006069 0.009291
446 390 3 /222222/2\\ -0.003820 -0.002261 0.003993 0.006571
447 391 3 2/\/\222222 0.000026 -0.000062 -0.000248 0.000211
448 391 3 2//\\222222 -0.000026 -0.000050 0.000028 0.000012
449 392 3 2/\/2\22222 -0.000064 0.000158 0.000282 -0.000997
450 392 3 2//\2\22222 -0.000001 0.000067 0.000040 -0.000225
451 393 3 2/\/22\2222 -0.000050 0.000009 0.000021 -0.000621
452 393 3 2//\22\2222 -0.000010 0.000007 0.000023 -0.000081
453 394 3 2/\/222\222 0.000035 0.000001 -0.000414 -0.000181
454 394 3 2//\222\222 0.000018 -0.000288 0.000075 -0.000613
455 395 3 2/\2/\22222 0.000448 0.000058 -0.000168 0.000587
456 395 3 2//2\\22222 -0.000110 -0.000085 -0.000015 0.000071
457 396 3 2/\2/2\2222 0.000137 0.000060 0.000225 0.000968
458 396 3 2//2\2\2222 -0.000041 -0.000020 0.000028 -0.000351
459 397 3 2/\2/22\222 -0.000630 0.000311 0.000364 -0.001970
460 397 3 2//2\22\222 -0.000193 0.000706 -0.000271 -0.000153
461 398 3 2/\22/\2222 -0.000006 0.000059 -0.000519 0.000173
462 398 3 2//22\\2222 -0.000001 -0.000040 -0.000209 0.001326
463 399 3 2/\22/2\222 0.001601 0.000524 0.000973 0.004232
464 399 3 2//22\2\222 0.000249 -0.000498 -0.000333 0.001547
465 400 3 2/\222/\222 0.000219 0.000279 -0.009526 -0.000051
466 400 3 2//222\\222 0.000024 0.000050 0.000057 -0.001152
467 401 3 2/\22222/\2 -0.001440 -0.001942 -0.000065 0.002920
468 401 3 2//22222\\2 0.000341 -0.000382 -0.000136 0.000741
469 402 3 2/\22222/2\ 0.002303 0.001319 0.000336 0.003084
470 402 3 2//22222\2\ 0.000004 -0.000247 -0.000109 0.000838
471 403 3 2/\222222/\ 0.000962 0.002631 0.000101 -0.000221
472 403 3 2//222222\\ 0.000169 -0.001532 0.000097 -0.000095
473 404 3 2/2\/\22222 -0.000043 0.000027 -0.000018 -0.000327
474 404 3 2/2/\\22222 -0.000097 -0.000055 0.000042 -0.000437
475 405 3 2/2\/2\2222 -0.000005 0.000019 0.000321 -0.000318
476 405 3 2/2/\2\2222 -0.000069 -0.000039 0.000131 -0.000226
477 406 3 2/2\/22\222 -0.000311 -0.000234 -0.000304 0.001560
478 406 3 2/2/\22\222 -0.000161 -0.000122 -0.000317 -0.000040
479 407 3 2/2\2/\2222 0.000019 0.000043 -0.000504 0.000160
480 407 3 2/2/2\\2222 0.000007 -0.000025 0.000021 0.000488
481 408 3 2/2\2/2\222 0.000648 0.000720 0.000553 -0.003561
482 408 3 2/2/2\2\222 0.000024 0.000124 -0.000126 0.000072
483 409 3 2/2\22/\222 0.000149 0.000298 -0.002261 0.000851
484 409 3 2/2/22\\222 -0.000027 0.000090 -0.000872 -0.002411
485 410 3 2/2\2222/\2 -0.000009 0.000135 -0.000744 -0.000677
486 410 3 2/2/2222\\2 -0.000362 0.000575 0.000449 -0.001544
487 411 3 2/2\2222/2\ -0.000381 0.000994 -0.000403 -0.000701
488 411 3 2/2/2222\2\ -0.000007 0.000471 -0.000357 -0.001194
489 412 3 2/2\22222/\ -0.000897 0.000826 0.000482 -0.001515
490 412 3 2/2/22222\\ -0.000248 -0.000095 0.000963 -0.001211
491 413 3 2/22\/\2222 0.000065 0.000063 0.001913 0.000385
492 413 3 2/22/\\2222 -0.000100 -0.000219 0.000238 0.004534
493 414 3 2/22\/2\222 -0.002258 -0.001552 -0.001332 0.001432
494 414 3 2/22/\2\222 -0.000766 -0.000390 0.000209 0.000608
495 415 3 2/22\2/\222 -0.000464 -0.000262 0.008120 -0.003963
496 415 3 2/22/2\\222 -0.000355 -0.000081 0.000539 -0.005485
497 416 3 2/22\222/\2 -0.001125 0.000146 0.001059 -0.000335
498 416 3 2/22/222\\2 0.000132 0.000584 -0.000368 0.000001
499 417 3 2/22\222/2\ -0.003508 0.002246 0.000719 0.000630
500 417 3 2/22/222\2\ -0.000806 -0.001531 0.000589 -0.000807
501 418 3 2/22\2222/\ -0.002233 0.009199 -0.000056 -0.002933
502 418 3 2/22/2222\\ 0.001285 0.000300 -0.001039 -0.001268
503 419 3 2/222\/\222 0.000397 0.000435 0.003058 -0.001120
504 419 3 2/222/\\222 0.000609 0.000325 0.001149 0.006426
505 420 3 2/222\22/\2 0.001486 -0.000015 -0.000166 -0.000639
506 420 3 2/222/22\\2 -0.000496 -0.000672 -0.000192 -0.001226
507 421 3 2/222\22/2\ 0.004404 -0.000779 0.000619 -0.002111
508 421 3 2/222/22\2\ 0.001864 0.003437 0.000809 -0.000120
509 422 3 2/222\222/\ 0.001672 -0.010769 0.000792 0.000854
510 422 3 2/222/222\\ -0.002460 -0.000428 -0.000709 0.000347
511 423 3 2/2222\2/\2 0.000157 0.000130 -0.004466 0.000369
512 423 3 2/2222/2\\2 -0.000024 -0.000195 -0.000186 0.001376
513 424 3 2/2222\2/2\ 0.000668 0.000130 -0.008620 0.000095
514 424 3 2/2222/2\2\ 0.000358 0.000602 -0.008510 -0.001070
515 425 3 2/2222\22/\ 0.000371 -0.001494 0.003327 -0.000763
516 425 3 2/2222/22\\ -0.000347 -0.000177 0.002927 0.000220
517 426 3 2/22222\/\2 0.002617 -0.005624 -0.004192 0.004833
518 426 3 2/22222/\\2 0.000416 -0.005425 -0.000252 0.012703
519 427 3 2/22222\/2\ 0.008211 0.007222 0.000789 -0.001177
520 427 3 2/22222/\2\ 0.012581 0.001965 -0.000441 0.009194
521 428 3 2/22222\2/\ -0.006720 0.003261 0.006345 -0.019940
522 428 3 2/22222/2\\ 0.000437 -0.019140 -0.001794 0.008347
523 429 3 22/\/\22222 -0.000095 0.000123 0.000006 0.000982
524 429 3 22//\\22222 -0.000025 -0.000029 -0.000252 -0.000864
525 430 3 22/\/2\2222 -0.000050 0.000036 -0.000147 -0.001515
526 430 3 22//\2\2222 -0.000023 0.000001 -0.000247 -0.000449
527 431 3 22/\/22\222 0.000177 -0.000330 0.000203 0.001526
528 431 3 22//\22\222 0.000254 0.000074 -0.000571 0.000865
529 432 3 22/\2/\2222 0.000043 -0.000047 0.000067 -0.000470
530 432 3 22//2\\2222 0.000014 0.000020 -0.000011 -0.000533
531 433 3 22/\2/2\222 -0.000286 -0.000401 -0.000030 -0.000263
532 433 3 22//2\2\222 0.000008 0.000159 0.000500 -0.002245
533 434 3 22/\22/\222 -0.000019 -0.000278 0.002665 0.001650
534 434 3 22//22\\222 0.000073 0.000031 0.000664 0.001698
535 435 3 22/\2222/\2 -0.000126 0.001318 -0.000324 -0.003573
536 435 3 22//2222\\2 -0.000126 0.000369 -0.000719 -0.000166
537 436 3 22/\2222/2\ -0.000191 -0.001018 -0.001268 -0.000312
538 436 3 22//2222\2\ -0.000226 -0.000227 0.000797 -0.000811
539 437 3 22/\22222/\ 0.001663 -0.002451 -0.003763 0.005145
540 437 3 22//22222\\ 0.000127 -0.000225 0.000804 -0.001843
541 438 3 22/2\/\2222 -0.000180 0.000018 -0.000157 0.001288
542 438 3 22/2/\\2222 0.000067 -0.000018 -0.000142 0.002650
543 439 3 22/2\/2\222 0.000583 0.001691 0.000496 -0.001253
544 439 3 22/2/\2\222 0.000820 0.000059 -0.000335 0.004321
545 440 3 22/2\2/\222 0.000174 0.000381 -0.008076 -0.002738
546 440 3 22/2/2\\222 0.000332 -0.000194 -0.001092 0.002164
547 441 3 22/2\222/\2 0.001504 0.002282 0.000005 -0.000102
548 441 3 22/2/222\\2 -0.001192 0.001146 0.000921 -0.000692
549 442 3 22/2\222/2\ -0.004569 0.001062 0.000849 0.000784
550 442 3 22/2/222\2\ 0.000933 0.000225 -0.000785 -0.001507
551 443 3 22/2\2222/\ -0.003369 0.002305 0.002380 0.003858
552 443 3 22/2/2222\\ 0.000446 0.000365 -0.000856 -0.000326
553 444 3 22/22\/\222 -0.000237 -0.000106 -0.002180 -0.005771
554 444 3 22/22/\\222 -0.000610 0.000037 0.000601 -0.006672
555 445 3 22/22\22/\2 -0.002298 -0.002573 -0.000202 -0.004396
556 445 3 22/22/22\\2 0.001581 -0.001545 0.000481 -0.001172
557 446 3 22/22\22/2\ 0.009131 -0.007352 0.004224 -0.004254
558 446 3 22/22/22\2\ -0.001925 -0.000139 -0.000817 0.001980
559 447 3 22/22\222/\ 0.010506 -0.011938 0.004978 0.000561
560 447 3 22/22/222\\ -0.000643 0.002173 0.000231 0.002461
561 448 3 22/222\2/\2 0.000016 -0.000591 0.003418 -0.000812
562 448 3 22/222/2\\2 0.000173 -0.000257 -0.001029 0.000222
563 449 3 22/222\2/2\ 0.001870 -0.001502 -0.001314 -0.001660
564 449 3 22/222/2\2\ -0.000256 0.000019 0.006702 -0.001913
565 450 3 22/222\22/\ 0.001693 -0.002824 -0.013525 -0.001386
566 450 3 22/222/22\\ -0.000149 0.000766 -0.013823 0.001208
567 451 3 22/2222\/\2 -0.004054 0.007291 0.000425 0.008833
568 451 3 22/2222/\\2 -0.003579 0.007833 -0.000942 0.018873
569 452 3 22/2222\/2\ -0.003185 -0.019830 0.010727 0.004684
570 452 3 22/2222/\2\ -0.001356 -0.011598 0.003858 0.002202
571 453 3 22/2222\2/\ 0.011068 -0.000921 -0.003041 0.021535
572 453 3 22/2222/2\\ 0.022040 -0.020798 -0.000375 -0.017756
573 454 3 222/\/\2222 -0.000051 0.000157 -0.001207 -0.003107
574 454 3 222//\\2222 0.000062 0.000017 0.000056 0.001391
575 455 3 222/\/2\222 0.001088 0.000670 0.000979 0.008167
576 455 3 222//\2\222 0.000240 -0.000018 0.000423 0.000228
577 456 3 222/\2/\222 0.000315 0.000014 -0.003186 0.009769
578 456 3 222//2\\222 0.000405 -0.000079 0.001151 0.013503
579 457 3 222/\222/\2 -0.000034 0.001076 -0.000228 -0.006384
580 457 3 222//222\\2 0.000388 -0.000987 -0.000600 0.001413
581 458 3 222/\222/2\ 0.000629 -0.000382 -0.002815 -0.005029
582 458 3 222//222\2\ 0.000062 0.000036 0.000817 0.001274
583 459 3 222/\2222/\ 0.001772 -0.002635 -0.004585 0.000174
584 459 3 222//2222\\ -0.000112 0.000192 -0.001029 0.002720
585 460 3 222/2\/\222 -0.000322 -0.000018 -0.001117 -0.012549
586 460 3 222/2/\\222 -0.000557 -0.000198 -0.000770 -0.004709
587 461 3 222/2\22/\2 0.001521 -0.002517 -0.000061 0.013742
588 461 3 222/2/22\\2 -0.000349 0.001260 -0.000368 -0.000160
589 462 3 222/2\22/2\ 0.001942 -0.002193 0.006127 0.005134
590 462 3 222/2/22\2\ -0.000324 -0.001121 0.000074 -0.001463
591 463 3 222/2\222/\ -0.001434 -0.002057 0.008358 -0.005487
592 463 3 222/2/222\\ 0.000768 -0.000541 0.001785 -0.005046
593 464 3 222/22\2/\2 -0.000321 -0.000865 -0.005415 0.001671
594 464 3 222/22/2\\2 -0.000020 0.000145 0.001051 0.001000
595 465 3 222/22\2/2\ 0.001995 -0.000703 -0.002553 -0.000229
596 465 3 222/22/2\2\ 0.000130 -0.000401 0.001650 0.000691
597 466 3 222/22\22/\ 0.001172 -0.001513 0.009424 0.000353
598 466 3 222/22/22\\ 0.000307 -0.000830 0.000922 -0.002418
599 467 3 222/222\/\2 0.007273 -0.006061 -0.011793 0.022963
600 467 3 222/222/\\2 -0.001119 0.003571 -0.004241 0.002244
601 468 3 222/222\/2\ 0.003699 -0.004396 0.031424 -0.016229
602 468 3 222/222/\2\ -0.004580 -0.000149 0.012690 -0.007701
603 469 3 222/222\2/\ -0.013023 -0.003341 0.037589 -0.087884
604 469 3 222/222/2\\ -0.001344 0.011365 0.005298 -0.012261
605 470 3 2222/\/\222 0.000075 0.000044 0.005137 0.002874
606 470 3 2222//\\222 0.001386 0.000857 0.000239 -0.001858
607 471 3 2222/\22/\2 0.001948 0.007554 0.001614 -0.026152
608 471 3 2222//22\\2 -0.000857 0.000164 0.000185 -0.001168
609 472 3 2222/\22/2\ 0.016425 -0.012314 -0.000363 -0.008479
610 472 3 2222//22\2\ 0.002277 0.002899 0.000526 -0.000258
611 473 3 2222/\222/\ 0.018559 -0.051344 -0.007031 0.020717
612 473 3 2222//222\\ -0.001700 -0.001353 -0.002615 0.003824
613 474 3 2222/2\2/\2 0.000596 0.001027 0.003018 -0.002449
614 474 3 2222/2/2\\2 -0.000170 0.000036 -0.001706 0.003427
615 475 3 2222/2\2/2\ 0.001161 -0.000313 -0.049129 -0.003913
616 475 3 2222/2/2\2\ 0.000420 0.000990 -0.009353 -0.004130
617 476 3 2222/2\22/\ 0.001382 -0.005178 -0.026338 0.004801
618 476 3 2222/2/22\\ -0.000526 0.000361 0.003838 -0.002562
619 477 3 2222/22\/\2 -0.008252 -0.031471 0.007464 0.043304
620 477 3 2222/22/\\2 -0.000457 -0.005271 0.003385 0.014770
621 478 3 2222/22\/2\ 0.059858 -0.003735 -0.035703 0.016509
622 478 3 2222/22/\2\ 0.018535 0.005398 -0.014417 0.017338
623 479 3 2222/22\2/\ 0.032656 -0.018719 -0.033022 -0.036849
624 479 3 2222/22/2\\ -0.001079 -0.032524 -0.004663 0.015314
625 480 3 22222/\2/\2 0.000962 0.000862 -0.019268 0.005866
626 480 3 22222//2\\2 0.000227 -0.000046 0.004101 -0.005358
627 481 3 22222/\2/2\ -0.007878 0.003217 0.077340 0.004087
628 481 3 22222//2\2\ -0.000733 -0.000872 -0.000134 0.008631
629 482 3 22222/\22/\ -0.007698 0.013236 0.060718 0.001842
630 482 3 22222//22\\ 0.000277 0.000956 0.007661 0.007076
631 483 3 22222/2\/\2 0.028518 0.047122 0.019069 -0.054565
632 483 3 22222/2/\\2 0.003609 -0.000312 0.006146 -0.039811
633 484 3 22222/2\/2\ -0.090935 0.023721 -0.039078 -0.038448
634 484 3 22222/2/\2\ -0.017994 0.002776 -0.019650 -0.006548
635 485 3 22222/2\2/\ -0.072113 0.044180 -0.019048 -0.026213
636 485 3 22222/2/2\\ -0.011007 0.052984 -0.001299 0.019944
637 486 3 222222/\/\2 0.005145 0.008634 -0.132748 -0.017306
638 486 3 222222//\\2 0.001439 -0.002678 -0.010440 -0.006944
639 487 3 222222/\/2\ -0.011465 0.007838 0.063283 0.001513
640 487 3 222222//\2\ 0.000306 0.001918 0.085492 -0.019295
641 488 3 222222/\2/\ -0.010136 0.011146 -0.116481 0.014240
642 488 3 222222//2\\ -0.002724 0.006816 -0.067278 0.079008
22222022220 -0.05922
22222220022 -0.06398
22222220202 -0.25213
22222220220 0.88529
22221122220 -0.05070
22222121220 -0.11224
22222220112 -0.10012
22222220121 -0.10760
22222220211 -0.27075
22222220022 -0.10425
22222220202 0.24144
22222220220 0.30729
22221221220 0.07298
22222022211 -0.07161
22222121220 -0.21031
22222220112 -0.13464
22222220121 0.34744
22222220211 0.78176
22222121211 0.04418 0.05298
22222121220 -0.09438
22222211022 -0.10648
22222211202 -0.17716
22222211220 0.93115
22222211121 0.06328 0.08549
22222211211 -0.11648 -0.06728
22222200222 -0.21182
22222220022 -0.23720
22222220202 0.69903
22222220220 0.11407
21222210222 -0.05078
22212221220 0.05291
22221210222 0.14501
22222101222 -0.05135
22222110222 0.13792
22222121202 0.16875
22222220112 0.23107
22222220121 0.24672
22222220211 -0.37899
22222211211 0.01424 0.07901
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-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: 636930
Number of doubly external configurations: 1673280
Total number of contracted configurations: 2310852
Total number of uncontracted configurations: 301063705
Sum of B, X, and V contributions
================================
1 -0.0536960649
CPU time for 2RDM and 3RDM contraction 0.05 seconds
CPU time for C matrix preparation 0.02 seconds
Semi-internal contributions
================================
1 -0.0004256510
* direct (semi) -0.0011595166
* hy (semi-semi) 0.0007324560
* hy (semi-pair) 0.0000014096
CPU time for F12 semi-internal treatment 0.58 seconds
Diagonal Coupling coefficients finished. Storage: 537456 words, CPU-Time: 0.09 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 189388 words, CPU-time: 0.00 seconds.
A level shift of 0.25 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.09988564 -0.02497141 -188.46088010 -0.02497141 -0.60661508 0.10D+00 0.92D-01 59.07
2 1 1 1.23929401 -0.66360355 -189.09951224 -0.63863214 0.00086569 0.18D-01 0.18D-03 59.89
3 1 1 1.34221960 -0.69580157 -189.13171026 -0.03219803 -0.00401206 0.27D-01 0.29D-04 60.69
4 1 1 1.53862522 -0.75280012 -189.18870881 -0.05699854 -0.00252801 0.44D-01 0.45D-04 61.50
5 1 1 1.87011125 -0.85055660 -189.28646529 -0.09775648 -0.00286164 0.61D-01 0.67D-04 62.32
6 1 1 2.36165614 -0.99781256 -189.43372125 -0.14725596 -0.00287665 0.74D-01 0.91D-04 63.13
7 1 1 3.00681890 -1.19437760 -189.63028629 -0.19656504 -0.00291897 0.76D-01 0.11D-03 63.94
8 1 1 3.81153472 -1.44107072 -189.87697941 -0.24669312 -0.00291734 0.78D-01 0.11D-03 64.75
9 1 1 4.78637846 -1.74064804 -190.17655673 -0.29957732 -0.00294503 0.81D-01 0.11D-03 65.57
10 1 1 5.93607787 -2.09463296 -190.53054165 -0.35398493 -0.00295307 0.84D-01 0.11D-03 66.38
11 1 1 7.25597943 -2.50198739 -190.93789608 -0.40735442 -0.00296108 0.84D-01 0.11D-03 67.19
12 1 1 8.74734220 -2.96282131 -191.39873000 -0.46083392 -0.00296105 0.85D-01 0.11D-03 68.00
13 1 1 10.41182224 -3.47755184 -191.91346053 -0.51473053 -0.00296884 0.85D-01 0.11D-03 68.81
14 1 1 12.25143647 -4.04670231 -192.48261100 -0.56915047 -0.00297272 0.86D-01 0.11D-03 69.62
15 1 1 14.26864609 -4.67091172 -193.10682041 -0.62420941 -0.00298223 0.86D-01 0.11D-03 70.43
16 1 1 16.46645461 -5.35095913 -193.78686782 -0.68004741 -0.00298951 0.87D-01 0.11D-03 71.25
17 1 1 18.84648107 -6.08728347 -194.52319216 -0.73632434 -0.00299188 0.88D-01 0.11D-03 72.06
18 1 1 21.40495267 -6.87897082 -195.31487951 -0.79168735 -0.00295824 0.89D-01 0.11D-03 72.87
19 1 1 24.14672664 -7.72724343 -196.16315212 -0.84827261 -0.00293087 0.90D-01 0.11D-03 73.68
20 1 1 27.07064544 -8.63187673 -197.06778542 -0.90463330 -0.00289893 0.91D-01 0.11D-03 74.49
21 1 1 30.16687116 -9.59040867 -198.02631736 -0.95853194 -0.00286006 0.90D-01 0.11D-03 75.30
22 1 1 33.43445677 -10.60249459 -199.03840328 -1.01208592 -0.00282111 0.90D-01 0.11D-03 76.11
23 1 1 36.87260458 -11.66793388 -200.10384257 -1.06543929 -0.00278499 0.90D-01 0.11D-03 76.93
24 1 1 40.48061518 -12.78655621 -201.22246490 -1.11862233 -0.00274930 0.89D-01 0.11D-03 77.73
25 1 1 44.25782386 -13.95819966 -202.39410835 -1.17164345 -0.00271593 0.89D-01 0.11D-03 78.54
26 1 1 48.20365594 -15.18272454 -203.61863323 -1.22452488 -0.00268310 0.89D-01 0.11D-03 79.35
27 1 1 52.31755848 -16.45999632 -204.89590501 -1.27727179 -0.00265226 0.88D-01 0.11D-03 80.16
28 1 1 56.59906113 -17.78990089 -206.22580958 -1.32990456 -0.00262202 0.88D-01 0.11D-03 80.98
29 1 1 61.04770692 -19.17232721 -207.60823590 -1.38242632 -0.00259350 0.88D-01 0.11D-03 81.79
30 1 1 65.66311362 -20.60718272 -209.04309141 -1.43485552 -0.00256563 0.88D-01 0.11D-03 82.60
31 1 1 70.44490634 -22.09437650 -210.53028519 -1.48719378 -0.00253925 0.87D-01 0.11D-03 83.41
32 1 1 75.39277714 -23.63383416 -212.06974285 -1.53945766 -0.00251354 0.87D-01 0.10D-03 84.23
33 1 1 80.50642113 -25.22548190 -213.66139059 -1.59164774 -0.00248914 0.87D-01 0.10D-03 85.04
34 1 1 85.78559296 -26.86926064 -215.30516933 -1.64377874 -0.00246540 0.87D-01 0.10D-03 85.85
35 1 1 91.23004726 -28.56511115 -217.00101984 -1.69585051 -0.00244284 0.87D-01 0.10D-03 86.66
36 1 1 96.83959132 -30.31298722 -218.74889590 -1.74787606 -0.00242091 0.86D-01 0.10D-03 87.47
37 1 1 102.61403028 -32.11284195 -220.54875064 -1.79985474 -0.00240003 0.86D-01 0.10D-03 88.28
38 1 1 108.55321557 -33.96463993 -222.40054862 -1.85179798 -0.00237978 0.86D-01 0.10D-03 89.09
39 1 1 114.65699512 -35.86834473 -224.30425342 -1.90370480 -0.00236046 0.86D-01 0.10D-03 89.90
40 1 1 120.92525730 -37.82392993 -226.25983862 -1.95558520 -0.00234174 0.86D-01 0.10D-03 90.72
41 1 1 127.35788616 -39.83136793 -228.26727662 -2.00743800 -0.00232387 0.86D-01 0.10D-03 91.53
42 1 1 133.95480089 -41.89063984 -230.32654853 -2.05927191 -0.00230656 0.86D-01 0.10D-03 92.34
43 1 1 140.71591590 -44.00172547 -232.43763416 -2.11108563 -0.00229002 0.86D-01 0.10D-03 93.15
44 1 1 147.64117603 -46.16461217 -234.60052086 -2.16288670 -0.00227402 0.85D-01 0.10D-03 93.97
45 1 1 154.73052116 -48.37928596 -236.81519465 -2.21467379 -0.00225870 0.85D-01 0.10D-03 94.78
46 1 1 161.98391735 -50.64573936 -239.08164805 -2.26645340 -0.00224391 0.85D-01 0.10D-03 95.59
47 1 1 169.40132571 -52.96396357 -241.39987226 -2.31822421 -0.00222973 0.85D-01 0.10D-03 96.40
48 1 1 176.98272982 -55.33395536 -243.76986405 -2.36999178 -0.00221604 0.85D-01 0.10D-03 97.21
49 1 1 184.72810840 -57.75571021 -246.19161890 -2.42175485 -0.00220292 0.85D-01 0.10D-03 98.03
50 1 1 192.63745935 -60.22922837 -248.66513706 -2.47351816 -0.00219026 0.85D-01 0.10D-03 98.84
51 1 1 200.71077595 -62.75450886 -251.19041755 -2.52528049 -0.00217811 0.85D-01 0.10D-03 99.65
52 1 1 208.94806775 -65.33155475 -253.76746344 -2.57704589 -0.00216639 0.85D-01 0.10D-03 100.46
53 1 1 217.34933992 -67.96036794 -256.39627663 -2.62881320 -0.00215515 0.85D-01 0.10D-03 101.27
54 1 1 225.91461140 -70.64095378 -259.07686246 -2.68058583 -0.00214430 0.85D-01 0.10D-03 102.08
55 1 1 234.64389703 -73.37331650 -261.80922519 -2.73236272 -0.00213389 0.85D-01 0.10D-03 102.89
56 1 1 243.53722323 -76.15746323 -264.59337192 -2.78414673 -0.00212385 0.84D-01 0.10D-03 103.70
57 1 1 252.59461257 -78.99340011 -267.42930880 -2.83593688 -0.00211421 0.84D-01 0.99D-04 104.51
58 1 1 261.81609734 -81.88113565 -270.31704434 -2.88773554 -0.00210492 0.84D-01 0.99D-04 105.33
59 1 1 271.20170627 -84.82067747 -273.25658616 -2.93954182 -0.00209600 0.84D-01 0.99D-04 106.13
60 1 1 280.75147614 -87.81203516 -276.24794385 -2.99135769 -0.00208740 0.84D-01 0.99D-04 106.95
61 1 1 290.46544044 -90.85521748 -279.29112617 -3.04318232 -0.00207913 0.84D-01 0.99D-04 107.76
62 1 1 300.34363933 -93.95023481 -282.38614350 -3.09501733 -0.00207117 0.84D-01 0.99D-04 108.58
63 1 1 310.38610994 -97.09709677 -285.53300546 -3.14686196 -0.00206352 0.84D-01 0.99D-04 109.39
64 1 1 320.59289483 -100.29581431 -288.73172300 -3.19871754 -0.00205615 0.84D-01 0.99D-04 110.20
65 1 1 330.96403378 -103.54639768 -291.98230637 -3.25058337 -0.00204906 0.84D-01 0.99D-04 111.01
66 1 1 341.49957098 -106.84885820 -295.28476688 -3.30246052 -0.00204224 0.84D-01 0.99D-04 111.82
67 1 1 352.19954806 -110.20320653 -298.63911522 -3.35434833 -0.00203568 0.84D-01 0.99D-04 112.63
68 1 1 363.06401018 -113.60945421 -302.04536290 -3.40624768 -0.00202936 0.84D-01 0.99D-04 113.45
69 1 1 374.09300012 -117.06761217 -305.50352086 -3.45815796 -0.00202328 0.84D-01 0.98D-04 114.26
70 1 1 385.28656349 -120.57769204 -309.01360073 -3.51007986 -0.00201743 0.84D-01 0.98D-04 115.07
71 1 1 396.64474367 -124.13970485 -312.57561354 -3.56201281 -0.00201180 0.84D-01 0.98D-04 115.88
72 1 1 408.16758624 -127.75366221 -316.18957090 -3.61395736 -0.00200639 0.84D-01 0.98D-04 116.70
73 1 1 419.85513476 -131.41957517 -319.85548386 -3.66591297 -0.00200118 0.84D-01 0.98D-04 117.51
74 1 1 431.70743441 -135.13745522 -323.57336391 -3.71788005 -0.00199616 0.84D-01 0.98D-04 118.32
75 1 1 443.72452851 -138.90731335 -327.34322203 -3.76985812 -0.00199133 0.84D-01 0.98D-04 119.13
76 1 1 455.90646159 -142.72916083 -331.16506952 -3.82184749 -0.00198669 0.84D-01 0.98D-04 119.94
77 1 1 468.25327643 -146.60300852 -335.03891721 -3.87384769 -0.00198222 0.84D-01 0.98D-04 120.75
78 1 1 480.76501665 -150.52886745 -338.96477614 -3.92585893 -0.00197792 0.84D-01 0.98D-04 121.56
79 1 1 493.44172425 -154.50674826 -342.94265695 -3.97788081 -0.00197378 0.84D-01 0.98D-04 122.37
80 1 1 506.28344178 -158.53666171 -346.97257040 -4.02991345 -0.00196979 0.84D-01 0.98D-04 123.18
81 1 1 519.29021026 -162.61861816 -351.05452685 -4.08195645 -0.00196596 0.84D-01 0.98D-04 123.99
82 1 1 532.46207101 -166.75262807 -355.18853675 -4.13400990 -0.00196227 0.84D-01 0.98D-04 124.80
83 1 1 545.79906393 -170.93870150 -359.37461018 -4.18607343 -0.00195872 0.84D-01 0.98D-04 125.62
84 1 1 559.30122901 -175.17684855 -363.61275724 -4.23814706 -0.00195530 0.84D-01 0.98D-04 126.43
85 1 1 572.96860490 -179.46707899 -367.90298768 -4.29023044 -0.00195202 0.84D-01 0.98D-04 127.24
86 1 1 586.80123022 -183.80940256 -372.24531125 -4.34232356 -0.00194885 0.84D-01 0.98D-04 128.05
87 1 1 600.79914228 -188.20382866 -376.63973735 -4.39442610 -0.00194581 0.84D-01 0.98D-04 128.86
88 1 1 614.96237823 -192.65036667 -381.08627536 -4.44653801 -0.00194288 0.84D-01 0.98D-04 129.67
89 1 1 629.29097403 -197.14902565 -385.58493434 -4.49865898 -0.00194006 0.84D-01 0.98D-04 130.49
90 1 1 643.78496534 -201.69981459 -390.13572328 -4.55078894 -0.00193734 0.84D-01 0.98D-04 131.30
91 1 1 658.44438670 -206.30274219 -394.73865088 -4.60292760 -0.00193473 0.84D-01 0.98D-04 132.11
92 1 1 673.26927229 -210.95781706 -399.39372575 -4.65507487 -0.00193222 0.83D-01 0.98D-04 132.92
93 1 1 688.25965521 -215.66504755 -404.10095624 -4.70723048 -0.00192980 0.83D-01 0.98D-04 133.73
94 1 1 703.41556814 -220.42444187 -408.86035056 -4.75939432 -0.00192747 0.83D-01 0.98D-04 134.54
95 1 1 718.73704275 -225.23600801 -413.67191670 -4.81156614 -0.00192523 0.83D-01 0.98D-04 135.35
96 1 1 734.22411025 -230.09975381 -418.53566250 -4.86374580 -0.00192307 0.83D-01 0.98D-04 136.16
97 1 1 749.87680088 -235.01568689 -423.45159558 -4.91593308 -0.00192100 0.83D-01 0.98D-04 136.97
98 1 1 765.69514439 -239.98381474 -428.41972343 -4.96812785 -0.00191900 0.83D-01 0.98D-04 137.79
99 1 1 781.67916962 -245.00414460 -433.44005329 -5.02032987 -0.00191708 0.83D-01 0.98D-04 138.60
100 1 1 797.82890488 -250.07668361 -438.51259230 -5.07253901 -0.00191523 0.83D-01 0.98D-04 139.41
101 1 1 814.14437764 -255.20143867 -443.63734736 -5.12475506 -0.00191345 0.83D-01 0.98D-04 140.23
102 1 1 830.62561482 -260.37841655 -448.81432524 -5.17697788 -0.00191173 0.83D-01 0.98D-04 141.04
103 1 1 847.27264254 -265.60762382 -454.04353251 -5.22920727 -0.00191009 0.83D-01 0.98D-04 141.85
104 1 1 864.08548635 -270.88906690 -459.32497559 -5.28144308 -0.00190850 0.83D-01 0.97D-04 142.66
105 1 1 881.06417108 -276.22275203 -464.65866072 -5.33368513 -0.00190697 0.83D-01 0.97D-04 143.47
106 1 1 898.20872098 -281.60868531 -470.04459400 -5.38593328 -0.00190550 0.83D-01 0.97D-04 144.28
107 1 1 915.51915958 -287.04687266 -475.48278135 -5.43818735 -0.00190409 0.83D-01 0.97D-04 145.09
108 1 1 932.99550989 -292.53731985 -480.97322854 -5.49044719 -0.00190273 0.83D-01 0.97D-04 145.90
109 1 1 950.63779421 -298.08003249 -486.51594118 -5.54271264 -0.00190142 0.83D-01 0.97D-04 146.71
110 1 1 968.44603431 -303.67501605 -492.11092474 -5.59498356 -0.00190015 0.83D-01 0.97D-04 147.52
111 1 1 986.42025134 -309.32227584 -497.75818453 -5.64725979 -0.00189894 0.83D-01 0.97D-04 148.33
112 1 1 1004.56046589 -315.02181704 -503.45772573 -5.69954120 -0.00189777 0.83D-01 0.97D-04 149.15
113 1 1 1022.86669797 -320.77364466 -509.20955335 -5.75182763 -0.00189665 0.83D-01 0.97D-04 149.96
114 1 1 1041.33896706 -326.57776362 -515.01367230 -5.80411895 -0.00189557 0.83D-01 0.97D-04 150.77
115 1 1 1059.97729207 -332.43417864 -520.87008733 -5.85641502 -0.00189453 0.83D-01 0.97D-04 151.58
116 1 1 1078.78169142 -338.34289436 -526.77880305 -5.90871572 -0.00189352 0.83D-01 0.97D-04 152.39
117 1 1 1097.75218298 -344.30391527 -532.73982396 -5.96102091 -0.00189256 0.83D-01 0.97D-04 153.21
118 1 1 1116.88878413 -350.31724573 -538.75315442 -6.01333046 -0.00189163 0.83D-01 0.97D-04 154.02
119 1 1 1136.19151175 -356.38288998 -544.81879866 -6.06564425 -0.00189074 0.83D-01 0.97D-04 154.83
120 1 1 1155.66038227 -362.50085213 -550.93676082 -6.11796216 -0.00188988 0.83D-01 0.97D-04 155.64
121 1 1 1175.29541159 -368.67113620 -557.10704489 -6.17028406 -0.00188905 0.83D-01 0.97D-04 156.45
122 1 1 1195.09661521 -374.89374606 -563.32965475 -6.22260986 -0.00188826 0.83D-01 0.97D-04 157.26
123 1 1 1215.06400815 -381.16868548 -569.60459417 -6.27493943 -0.00188749 0.83D-01 0.97D-04 158.07
124 1 1 1235.19760501 -387.49595814 -575.93186683 -6.32727266 -0.00188675 0.83D-01 0.97D-04 158.88
125 1 1 1255.49741996 -393.87556758 -582.31147627 -6.37960944 -0.00188604 0.83D-01 0.97D-04 159.69
126 1 1 1275.96346675 -400.30751727 -588.74342596 -6.43194968 -0.00188536 0.83D-01 0.97D-04 160.50
127 1 1 1296.59575873 -406.79181054 -595.22771923 -6.48429327 -0.00188470 0.83D-01 0.97D-04 161.31
128 1 1 1317.39430887 -413.32845065 -601.76435934 -6.53664011 -0.00188407 0.83D-01 0.97D-04 162.13
129 1 1 1338.35912974 -419.91744076 -608.35334945 -6.58899011 -0.00188346 0.83D-01 0.97D-04 162.94
130 1 1 1359.49023353 -426.55878393 -614.99469262 -6.64134317 -0.00188287 0.83D-01 0.97D-04 163.75
131 1 1 1380.78763210 -433.25248313 -621.68839182 -6.69369920 -0.00188231 0.83D-01 0.97D-04 164.56
132 1 1 1402.25133692 -439.99854124 -628.43444993 -6.74605811 -0.00188177 0.83D-01 0.97D-04 165.37
133 1 1 1423.88135914 -446.79696106 -635.23286974 -6.79841982 -0.00188125 0.83D-01 0.97D-04 166.18
134 1 1 1445.67770958 -453.64774529 -642.08365398 -6.85078424 -0.00188074 0.83D-01 0.97D-04 166.99
135 1 1 1467.64039870 -460.55089658 -648.98680527 -6.90315129 -0.00188026 0.83D-01 0.97D-04 167.81
136 1 1 1489.76943668 -467.50641746 -655.94232615 -6.95552089 -0.00187979 0.83D-01 0.97D-04 168.62
137 1 1 1512.06483338 -474.51431042 -662.95021911 -7.00789296 -0.00187934 0.83D-01 0.97D-04 169.43
138 1 1 1534.52659836 -481.57457785 -670.01048654 -7.06026743 -0.00187891 0.83D-01 0.97D-04 170.24
139 1 1 1557.15474089 -488.68722208 -677.12313077 -7.11264423 -0.00187850 0.83D-01 0.97D-04 171.05
140 1 1 1579.94926995 -495.85224536 -684.28815405 -7.16502328 -0.00187810 0.83D-01 0.97D-04 171.86
141 1 1 1602.91019426 -503.06964987 -691.50555856 -7.21740451 -0.00187771 0.83D-01 0.97D-04 172.68
142 1 1 1626.03752226 -510.33943773 -698.77534642 -7.26978787 -0.00187734 0.83D-01 0.97D-04 173.49
143 1 1 1649.33126214 -517.66161101 -706.09751970 -7.32217327 -0.00187699 0.83D-01 0.97D-04 174.30
144 1 1 1672.79142183 -525.03617168 -713.47208037 -7.37456067 -0.00187665 0.83D-01 0.97D-04 175.11
145 1 1 1696.41800903 -532.46312167 -720.89903036 -7.42695000 -0.00187632 0.83D-01 0.97D-04 175.92
146 1 1 1720.21103118 -539.94246286 -728.37837155 -7.47934119 -0.00187600 0.83D-01 0.97D-04 176.74
147 1 1 1744.17049551 -547.47419706 -735.91010575 -7.53173420 -0.00187569 0.83D-01 0.97D-04 177.55
148 1 1 1768.29640901 -555.05832602 -743.49423471 -7.58412896 -0.00187540 0.83D-01 0.97D-04 178.36
149 1 1 1792.58877847 -562.69485143 -751.13076012 -7.63652542 -0.00187512 0.83D-01 0.97D-04 179.17
150 1 1 1817.04761046 -570.38377496 -758.81968365 -7.68892353 -0.00187484 0.83D-01 0.97D-04 179.98
151 1 1 1841.67291133 -578.12509819 -766.56100688 -7.74132323 -0.00187458 0.83D-01 0.97D-04 180.79
152 1 1 1866.46468727 -585.91882267 -774.35473136 -7.79372448 -0.00187433 0.83D-01 0.97D-04 181.60
153 1 1 1891.42294423 -593.76494990 -782.20085859 -7.84612723 -0.00187409 0.83D-01 0.97D-04 182.41
154 1 1 1916.54768801 -601.66348132 -790.09939001 -7.89853143 -0.00187385 0.83D-01 0.97D-04 183.22
155 1 1 1941.83892421 -609.61441835 -798.05032704 -7.95093703 -0.00187363 0.83D-01 0.97D-04 184.03
156 1 1 1967.29665826 -617.61776235 -806.05367104 -8.00334399 -0.00187341 0.83D-01 0.97D-04 184.85
157 1 1 1992.92089541 -625.67351463 -814.10942332 -8.05575228 -0.00187320 0.83D-01 0.97D-04 185.66
158 1 1 2018.71164076 -633.78167646 -822.21758515 -8.10816184 -0.00187300 0.83D-01 0.97D-04 186.47
159 1 1 2044.66889923 -641.94224910 -830.37815779 -8.16057263 -0.00187281 0.83D-01 0.97D-04 187.28
160 1 1 2070.79267561 -650.15523372 -838.59114241 -8.21298462 -0.00187262 0.83D-01 0.97D-04 188.09
161 1 1 2097.08297452 -658.42063150 -846.85654019 -8.26539778 -0.00187244 0.83D-01 0.97D-04 188.91
162 1 1 2123.53980043 -666.73844355 -855.17435224 -8.31781205 -0.00187227 0.83D-01 0.97D-04 189.72
163 1 1 2150.16315768 -675.10867096 -863.54457965 -8.37022741 -0.00187211 0.83D-01 0.97D-04 190.53
164 1 1 2176.95305046 -683.53131478 -871.96722347 -8.42264382 -0.00187195 0.83D-01 0.97D-04 191.34
165 1 1 2203.90948285 -692.00637604 -880.44228473 -8.47506126 -0.00187179 0.83D-01 0.97D-04 192.15
166 1 1 2231.03245876 -700.53385571 -888.96976440 -8.52747967 -0.00187165 0.83D-01 0.97D-04 192.96
167 1 1 2258.32198202 -709.11375476 -897.54966344 -8.57989904 -0.00187150 0.83D-01 0.97D-04 193.78
168 1 1 2285.77805630 -717.74607410 -906.18198279 -8.63231934 -0.00187137 0.83D-01 0.97D-04 194.59
169 1 1 2313.40068518 -726.43081463 -914.86672332 -8.68474053 -0.00187124 0.83D-01 0.97D-04 195.40
170 1 1 2341.18987212 -735.16797722 -923.60388591 -8.73716259 -0.00187111 0.83D-01 0.97D-04 196.21
171 1 1 2369.14562045 -743.95756270 -932.39347139 -8.78958548 -0.00187099 0.83D-01 0.97D-04 197.02
172 1 1 2397.26793340 -752.79957189 -941.23548058 -8.84200919 -0.00187087 0.83D-01 0.97D-04 197.84
173 1 1 2425.55681413 -761.69400557 -950.12991426 -8.89443368 -0.00187076 0.83D-01 0.97D-04 198.65
174 1 1 2454.01226565 -770.64086450 -959.07677319 -8.94685893 -0.00187065 0.83D-01 0.97D-04 199.46
175 1 1 2482.63429089 -779.64014941 -968.07605810 -8.99928492 -0.00187054 0.83D-01 0.97D-04 200.27
176 1 1 2511.42289271 -788.69186103 -977.12776972 -9.05171161 -0.00187044 0.83D-01 0.97D-04 201.08
177 1 1 2540.37807384 -797.79600003 -986.23190872 -9.10413900 -0.00187035 0.83D-01 0.97D-04 201.89
178 1 1 2569.49983695 -806.95256708 -995.38847577 -9.15656705 -0.00187025 0.83D-01 0.97D-04 202.70
179 1 1 2598.78818460 -816.16156283 -1004.59747152 -9.20899575 -0.00187016 0.83D-01 0.97D-04 203.51
180 1 1 2628.24311929 -825.42298790 -1013.85889659 -9.26142507 -0.00187008 0.83D-01 0.97D-04 204.33
181 1 1 2657.86464343 -834.73684290 -1023.17275159 -9.31385500 -0.00186999 0.83D-01 0.97D-04 205.14
182 1 1 2687.65275935 -844.10312841 -1032.53903709 -9.36628551 -0.00186991 0.83D-01 0.97D-04 205.95
183 1 1 2717.60746929 -853.52184499 -1041.95775367 -9.41871658 -0.00186984 0.83D-01 0.97D-04 206.76
184 1 1 2747.72877546 -862.99299319 -1051.42890188 -9.47114820 -0.00186976 0.83D-01 0.97D-04 207.58
185 1 1 2778.01667995 -872.51657354 -1060.95248223 -9.52358035 -0.00186969 0.83D-01 0.97D-04 208.39
186 1 1 2808.47118480 -882.09258655 -1070.52849524 -9.57601301 -0.00186962 0.83D-01 0.97D-04 209.20
187 1 1 2839.09229200 -891.72103272 -1080.15694141 -9.62844617 -0.00186956 0.83D-01 0.97D-04 210.01
188 1 1 2869.88000346 -901.40191253 -1089.83782122 -9.68087981 -0.00186949 0.83D-01 0.97D-04 210.82
189 1 1 2900.83432101 -911.13522643 -1099.57113512 -9.73331391 -0.00186943 0.83D-01 0.97D-04 211.64
190 1 1 2931.95524646 -920.92097489 -1109.35688357 -9.78574845 -0.00186937 0.83D-01 0.97D-04 212.44
191 1 1 2963.24278153 -930.75915832 -1119.19506701 -9.83818343 -0.00186932 0.83D-01 0.97D-04 213.26
192 1 1 2994.69692790 -940.64977715 -1129.08568584 -9.89061883 -0.00186926 0.83D-01 0.97D-04 214.07
193 1 1 3026.31768718 -950.59283179 -1139.02874048 -9.94305464 -0.00186921 0.83D-01 0.97D-04 214.88
194 1 1 3058.10506094 -960.58832263 -1149.02423132 -9.99549084 -0.00186916 0.83D-01 0.97D-04 215.69
195 1 1 3090.05905069 -970.63625004 -1159.07215873 -10.04792741 -0.00186911 0.83D-01 0.97D-04 216.50
196 1 1 3122.17965791 -980.73661440 -1169.17252309 -10.10036436 -0.00186906 0.83D-01 0.97D-04 217.31
197 1 1 3154.46688399 -990.88941606 -1179.32532475 -10.15280166 -0.00186902 0.83D-01 0.97D-04 218.12
198 1 1 3186.92073033 -1001.09465536 -1189.53056405 -10.20523930 -0.00186898 0.83D-01 0.97D-04 218.93
199 1 1 3219.54119823 -1011.35233263 -1199.78824132 -10.25767727 -0.00186893 0.83D-01 0.97D-04 219.74
200 1 1 3252.32828898 -1021.66244820 -1210.09835689 -10.31011557 -0.00186889 0.83D-01 0.97D-04 220.55
Energies without level shift correction:
200 1 1 3252.32828898 -208.83037596 -397.26628465
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I 0.00000000 0.00000000
Space S -208.38148603 3247.48280952
Space P -0.44888993 3.84547946
? Error
? ?RS2F12 HAS NOT CONVERGED IN MAX ITERATIONS
? The problem occurs in rs2f12.f90
using RS2 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.25
Input parameters for THRESH:
PRINTCI = 0.030000
Atom=C basis=aug-cc-pVTZ-JKFI lmin=0 lmax=4
Atom=O basis=aug-cc-pVTZ-JKFI lmin=0 lmax=4
Atom=H basis=aug-cc-pVTZ-JKFI lmin=0 lmax=3
Basis set AUG-CC-PVTZ/JKFIT generated. Number of basis functions: 404
Atom=C basis=cc-pVTZ-F12_OPT lmin=0 lmax=4
Atom=O basis=cc-pVTZ-F12_OPT lmin=0 lmax=4
Atom=H basis=cc-pVTZ-F12_OPT lmin=0 lmax=3
Basis set CC-PVTZ-F12/OPTRI generated. Number of basis functions: 307
Atom=C basis=aug-cc-pVTZ-MP2F lmin=0 lmax=4
Atom=O basis=aug-cc-pVTZ-MP2F lmin=0 lmax=4
Atom=H basis=aug-cc-pVTZ-MP2F lmin=0 lmax=3
Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions: 410
Deleting transformed integrals
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 4 Roots: 1 2 3 4
Number of reference states: 4 Roots: 1 2 3 4
CAUTION!!! THIS WILL BE UPDATED SOON
Reference symmetry: 1 Singlet
Number of electrons: 24
Reference space
===============
Sym Shell Conf. CSFs
1 1 1 - 55 1 - 55
1 2 56 - 334 56 - 334
1 3 335 - 488 335 - 642
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: 233 ( 151 82 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6
Optimizing Gaussian exponents for each gem_beta
Geminal optimization for beta= 1.0000
Weight function: m=0, omega= 1.4646
Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
Convergence reached after 2 iterations. Final gradient= 7.99D-16, Step= 4.36D-06, Delta= 1.28D-09
Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328
Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224
Basis F12-ABS EwMin= 2.95E-04 EwMax= 6.98E+00 EwRatio= 4.22E-05
Basis F12-CABS EwMin= 2.06E-07 EwMax= 1.00E+00 EwRatio= 2.95E-04
Symmetry-adapted CABS vectors are used:190117
Integral transformation finished. Total CPU: 3.28 sec, npass= 1 Memory used: 2.50 MW
Number of p-space configurations: 9
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -188.73030193
2 -188.56941006
3 -188.43590869
4 -188.34935904
Reference CSFs
==============
CSF Conf Shell Occupation Coefficients
1 1 1 00222222222 0.000159 0.000244 0.000032 -0.000009
2 2 1 02022222222 0.000312 0.000390 0.000030 0.000213
3 3 1 02202222222 0.000033 0.000051 0.000017 -0.000010
4 4 1 02220222222 0.000382 0.000686 -0.000229 -0.000162
5 5 1 02222022222 0.000674 0.001083 0.000457 -0.000134
6 6 1 02222202222 0.000333 0.000460 0.000087 0.001314
7 7 1 02222220222 -0.009139 -0.015561 -0.000937 0.000617
8 8 1 02222222022 0.000110 0.000542 -0.000064 0.000961
9 9 1 02222222202 0.001284 -0.000668 0.000108 -0.004139
10 10 1 02222222220 -0.002577 0.000400 -0.000052 -0.000185
11 11 1 20022222222 0.000662 0.000307 -0.000009 0.000975
12 12 1 20202222222 0.000083 0.000073 -0.000029 0.000017
13 13 1 20220222222 0.000406 0.000452 -0.000184 -0.000037
14 14 1 20222022222 0.000637 0.000513 0.000195 0.000089
15 15 1 20222202222 0.000565 0.000311 0.000380 0.003876
16 16 1 20222220222 -0.012087 -0.011237 -0.000483 -0.006206
17 17 1 20222222022 0.000543 0.001285 -0.000091 0.002667
18 18 1 20222222202 0.003148 -0.002315 0.000311 -0.011147
19 19 1 20222222220 -0.008680 -0.001130 -0.000435 -0.001153
20 20 1 22002222222 0.000223 0.000071 -0.000004 0.000183
21 21 1 22020222222 0.000502 0.000042 -0.000128 0.001168
22 22 1 22022022222 0.000694 -0.000239 0.000101 0.001292
23 23 1 22022202222 0.000344 -0.000186 0.000186 0.005878
24 24 1 22022220222 -0.006251 0.006252 0.001539 -0.024288
25 25 1 22022222022 0.003102 0.003702 -0.000282 0.005850
26 26 1 22022222202 0.006816 -0.004649 0.000497 -0.016218
27 27 1 22022222220 -0.029449 -0.016069 -0.001622 -0.006262
28 28 1 22200222222 0.000148 0.000229 -0.000137 -0.000870
29 29 1 22202022222 0.000297 0.000311 0.000035 -0.001319
30 30 1 22202202222 0.000226 0.000099 0.000125 0.003310
31 31 1 22202220222 -0.004142 -0.005565 -0.000314 0.009202
32 32 1 22202222022 0.000254 0.000269 -0.000165 0.002053
33 33 1 22202222202 0.001544 -0.000808 -0.000591 -0.008275
34 34 1 22202222220 -0.004206 0.000956 0.001555 -0.003082
35 35 1 22220022222 0.000555 0.000397 -0.000608 -0.004491
36 36 1 22220202222 0.000548 0.000172 0.000905 0.009518
37 37 1 22220220222 -0.008982 -0.008044 0.000603 -0.002976
38 38 1 22220222022 0.003176 0.002620 -0.003404 0.012322
39 39 1 22220222202 0.009335 -0.008587 -0.005239 -0.023962
40 40 1 22220222220 -0.029666 -0.009454 0.019319 -0.001686
41 41 1 22222002222 0.000494 0.000110 0.000644 0.009185
42 42 1 22222020222 -0.006747 -0.002345 0.002437 -0.007623
43 43 1 22222022022 0.003898 0.001132 0.002163 0.037245
44 44 1 22222022202 0.023801 -0.029344 0.011614 -0.048323
45 45 1 22222022220 -0.059223 0.007555 -0.029942 -0.000757
46 46 1 22222200222 -0.004695 0.004687 -0.012713 -0.211877
47 47 1 22222202022 0.003263 0.003089 0.003979 0.007692
48 48 1 22222202202 0.006878 -0.004878 -0.006247 -0.013126
49 49 1 22222202220 -0.030959 -0.016314 -0.002576 0.005781
50 50 1 22222220022 -0.063980 -0.104252 0.002765 -0.237184
51 51 1 22222220202 -0.252127 0.241443 -0.003916 0.699000
52 52 1 22222220220 0.885291 0.307293 0.019467 0.114066
53 53 1 22222222002 0.007368 0.002407 -0.000572 -0.009286
54 54 1 22222222020 -0.015072 0.004403 0.001979 0.004511
55 55 1 22222222200 -0.013640 -0.034439 -0.000427 -0.023375
56 56 2 0/\22222222 -0.000055 -0.000145 0.000009 -0.000056
57 57 2 0/2\2222222 0.000009 0.000020 -0.000100 0.000016
58 58 2 0/22\222222 -0.000156 -0.000296 0.000051 0.000048
59 59 2 0/222\22222 0.000240 0.000456 0.000132 -0.000136
60 60 2 0/2222\2222 0.000025 0.000027 -0.000570 0.000343
61 61 2 0/22222\222 0.000298 0.000608 -0.000168 -0.000148
62 62 2 02/\2222222 -0.000011 -0.000008 -0.000039 0.000051
63 63 2 02/2\222222 0.000066 0.000041 0.000024 0.000091
64 64 2 02/22\22222 -0.000087 -0.000132 0.000041 -0.000064
65 65 2 02/222\2222 0.000010 0.000029 0.000266 -0.000159
66 66 2 02/2222\222 -0.000412 -0.000800 0.000040 0.000281
67 67 2 022/\222222 0.000045 0.000068 -0.000201 -0.000024
68 68 2 022/2\22222 0.000055 0.000107 0.000311 -0.000147
69 69 2 022/22\2222 -0.000001 0.000003 -0.000320 -0.000082
70 70 2 022/222\222 0.000491 0.000861 -0.000381 -0.000374
71 71 2 0222/\22222 0.000641 0.001146 0.000063 -0.000073
72 72 2 0222/2\2222 0.000089 0.000160 -0.000668 -0.000544
73 73 2 0222/22\222 -0.000197 -0.000234 0.000334 -0.000403
74 74 2 02222/\2222 -0.000094 -0.000118 0.000018 -0.000404
75 75 2 02222/2\222 0.001399 0.002542 0.001106 0.000123
76 76 2 022222/\222 0.000318 0.000623 -0.009944 -0.000524
77 77 2 02222222/\2 0.000149 0.000099 0.000052 -0.000194
78 78 2 02222222/2\ 0.001039 -0.001569 0.000057 -0.000707
79 79 2 022222222/\ 0.001432 -0.003666 -0.000232 0.001651
80 80 2 /0\22222222 -0.000131 -0.000163 -0.000024 0.000175
81 81 2 /02\2222222 0.000026 0.000039 -0.000069 -0.000008
82 82 2 /022\222222 -0.000139 -0.000141 0.000026 0.000008
83 83 2 /0222\22222 0.000196 0.000233 0.000117 0.000030
84 84 2 /02222\2222 0.000043 0.000114 -0.000311 -0.000443
85 85 2 /022222\222 0.000130 0.000131 -0.000187 0.000076
86 86 2 /\022222222 0.000222 0.000614 0.000049 -0.000647
87 87 2 /\202222222 0.000000 0.000028 0.000013 -0.000035
88 88 2 /\220222222 0.000412 0.000618 -0.000278 -0.000083
89 89 2 /\222022222 0.000709 0.001190 0.000591 -0.000327
90 90 2 /\222202222 0.000262 0.000610 -0.000111 -0.002315
91 91 2 /\222220222 -0.009417 -0.016458 -0.001200 0.007336
92 92 2 /\222222022 0.000141 -0.000819 -0.000089 -0.001386
93 93 2 /\222222202 -0.001733 0.002644 -0.000342 0.006146
94 94 2 /\222222220 0.004796 0.000381 0.001365 -0.000213
95 95 2 /20\2222222 0.000084 0.000067 -0.000005 0.000181
96 96 2 /202\222222 -0.000095 -0.000031 -0.000015 -0.000011
97 97 2 /2022\22222 -0.000004 0.000107 -0.000015 -0.000058
98 98 2 /20222\2222 -0.000000 0.000146 0.000074 -0.000084
99 99 2 /202222\222 -0.000037 0.000233 0.000090 -0.000064
100 100 2 /2\02222222 -0.000013 -0.000010 -0.000027 0.000066
101 101 2 /2\20222222 -0.000188 -0.000133 0.000043 0.000100
102 102 2 /2\22022222 -0.000333 -0.000274 -0.000273 0.000756
103 103 2 /2\22202222 -0.000095 -0.000153 0.000105 0.001115
104 104 2 /2\22220222 0.004016 0.003203 0.000662 -0.006832
105 105 2 /2\22222022 -0.000245 0.000413 -0.000080 0.000408
106 106 2 /2\22222202 0.000826 -0.001158 -0.000198 -0.002794
107 107 2 /2\22222220 -0.001113 0.001110 0.000646 0.000961
108 108 2 /220\222222 -0.000018 -0.000007 -0.000026 -0.000007
109 109 2 /2202\22222 0.000027 0.000060 0.000092 -0.000048
110 110 2 /22022\2222 -0.000000 0.000039 -0.000066 -0.000031
111 111 2 /220222\222 0.000074 0.000163 -0.000110 -0.000347
112 112 2 /22\0222222 0.000056 0.000110 -0.000032 0.000248
113 113 2 /22\2022222 0.000129 0.000127 0.000065 0.000455
114 114 2 /22\2202222 0.000101 0.000089 -0.000037 0.000282
115 115 2 /22\2220222 -0.002241 -0.002758 -0.000039 -0.002662
116 116 2 /22\2222022 0.000160 -0.000192 -0.000309 0.000148
117 117 2 /22\2222202 -0.000237 0.000581 0.000077 -0.000574
118 118 2 /22\2222220 0.000106 -0.000013 0.001229 -0.000770
119 119 2 /2220\22222 -0.000022 0.000085 0.000078 -0.000134
120 120 2 /22202\2222 0.000042 0.000219 0.000015 0.000246
121 121 2 /222022\222 0.000057 -0.000280 -0.000121 0.000383
122 122 2 /222\022222 -0.000135 0.000138 -0.000058 -0.000902
123 123 2 /222\202222 -0.000095 0.000074 -0.000191 -0.000026
124 124 2 /222\220222 0.002571 -0.000757 -0.000521 0.002439
125 125 2 /222\222022 -0.000252 -0.000417 -0.000173 -0.000241
126 126 2 /222\222202 -0.000510 0.000542 -0.000516 0.000177
127 127 2 /222\222220 0.001811 0.001222 0.002260 0.000176
128 128 2 /22220\2222 0.000087 0.000480 0.000234 0.000102
129 129 2 /222202\222 0.000208 0.000391 0.000420 0.000059
130 130 2 /2222\02222 -0.000000 -0.000038 0.000185 0.000002
131 131 2 /2222\20222 -0.000248 -0.001012 -0.000371 0.002007
132 132 2 /2222\22022 0.000412 0.000395 0.000735 0.000537
133 133 2 /2222\22202 0.000655 -0.000650 0.000926 -0.000695
134 134 2 /2222\22220 -0.003253 -0.002111 -0.004851 -0.000595
135 135 2 /222220\222 -0.000095 0.000112 -0.000697 0.000688
136 136 2 /22222\0222 -0.000685 -0.005220 -0.001510 0.003006
137 137 2 /22222\2022 0.000003 0.000080 -0.000641 0.000049
138 138 2 /22222\2202 0.000215 -0.000107 -0.000638 0.000111
139 139 2 /22222\2220 -0.000448 -0.000063 0.003908 -0.000209
140 140 2 /222222\022 -0.000348 -0.000457 -0.001056 0.003129
141 141 2 /222222\202 -0.000902 0.001084 0.002923 -0.000535
142 142 2 /222222\220 0.002850 -0.001678 -0.001419 -0.005565
143 143 2 20/\2222222 -0.000015 -0.000016 -0.000114 0.000250
144 144 2 20/2\222222 0.000231 0.000030 0.000056 0.000431
145 145 2 20/22\22222 -0.000079 -0.000018 0.000079 -0.000393
146 146 2 20/222\2222 0.000047 0.000066 0.000078 -0.000261
147 147 2 20/2222\222 -0.000126 0.000213 -0.000294 0.000586
148 148 2 202/\222222 0.000087 0.000069 -0.000180 -0.000064
149 149 2 202/2\22222 -0.000032 0.000005 0.000243 -0.000245
150 150 2 202/22\2222 -0.000031 0.000001 -0.000052 -0.000186
151 151 2 202/222\222 0.000225 0.000569 -0.000736 -0.001020
152 152 2 2022/\22222 0.000512 0.000573 -0.000020 0.000252
153 153 2 2022/2\2222 0.000079 0.000101 0.000139 -0.001861
154 154 2 2022/22\222 -0.001204 -0.000777 0.000911 -0.001023
155 155 2 20222/\2222 -0.000069 -0.000034 -0.001345 -0.000975
156 156 2 20222/2\222 0.002872 0.002718 0.001885 0.001533
157 157 2 202222/\222 0.000491 0.000654 -0.015023 -0.002719
158 158 2 20222222/\2 0.000786 0.000853 0.000061 -0.000785
159 159 2 20222222/2\ 0.002126 -0.004636 0.000122 -0.001805
160 160 2 202222222/\ 0.003817 -0.009761 -0.000271 0.005442
161 161 2 2/0\2222222 0.000103 0.000123 -0.000047 -0.000286
162 162 2 2/02\222222 -0.000357 -0.000136 0.000075 -0.000418
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440 387 3 /22222/22\\ -0.000014 -0.000237 0.003403 -0.000165
441 388 3 /222222\/\2 0.000571 -0.001607 -0.000484 -0.006039
442 388 3 /222222/\\2 0.000467 -0.002733 -0.000759 0.004026
443 389 3 /222222\/2\ 0.000694 0.006413 0.003813 0.000690
444 389 3 /222222/\2\ 0.004869 0.003491 -0.000374 0.004028
445 390 3 /222222\2/\ -0.004557 0.002423 0.006069 0.009289
446 390 3 /222222/2\\ -0.003820 -0.002261 0.003993 0.006570
447 391 3 2/\/\222222 0.000026 -0.000062 -0.000248 0.000211
448 391 3 2//\\222222 -0.000026 -0.000050 0.000028 0.000012
449 392 3 2/\/2\22222 -0.000064 0.000158 0.000282 -0.000997
450 392 3 2//\2\22222 -0.000001 0.000067 0.000040 -0.000225
451 393 3 2/\/22\2222 -0.000050 0.000009 0.000021 -0.000621
452 393 3 2//\22\2222 -0.000010 0.000007 0.000023 -0.000081
453 394 3 2/\/222\222 0.000035 0.000001 -0.000414 -0.000182
454 394 3 2//\222\222 0.000018 -0.000288 0.000075 -0.000613
455 395 3 2/\2/\22222 0.000448 0.000058 -0.000168 0.000587
456 395 3 2//2\\22222 -0.000110 -0.000085 -0.000015 0.000071
457 396 3 2/\2/2\2222 0.000137 0.000060 0.000225 0.000969
458 396 3 2//2\2\2222 -0.000041 -0.000020 0.000028 -0.000351
459 397 3 2/\2/22\222 -0.000630 0.000311 0.000364 -0.001970
460 397 3 2//2\22\222 -0.000193 0.000706 -0.000271 -0.000153
461 398 3 2/\22/\2222 -0.000006 0.000059 -0.000519 0.000173
462 398 3 2//22\\2222 -0.000001 -0.000040 -0.000209 0.001326
463 399 3 2/\22/2\222 0.001601 0.000524 0.000973 0.004232
464 399 3 2//22\2\222 0.000249 -0.000498 -0.000333 0.001547
465 400 3 2/\222/\222 0.000219 0.000279 -0.009526 -0.000052
466 400 3 2//222\\222 0.000024 0.000050 0.000057 -0.001153
467 401 3 2/\22222/\2 -0.001440 -0.001942 -0.000065 0.002920
468 401 3 2//22222\\2 0.000341 -0.000382 -0.000136 0.000740
469 402 3 2/\22222/2\ 0.002303 0.001319 0.000336 0.003085
470 402 3 2//22222\2\ 0.000004 -0.000247 -0.000109 0.000838
471 403 3 2/\222222/\ 0.000962 0.002631 0.000101 -0.000221
472 403 3 2//222222\\ 0.000169 -0.001532 0.000097 -0.000095
473 404 3 2/2\/\22222 -0.000043 0.000027 -0.000018 -0.000327
474 404 3 2/2/\\22222 -0.000097 -0.000055 0.000042 -0.000437
475 405 3 2/2\/2\2222 -0.000005 0.000019 0.000321 -0.000318
476 405 3 2/2/\2\2222 -0.000069 -0.000039 0.000131 -0.000226
477 406 3 2/2\/22\222 -0.000311 -0.000234 -0.000304 0.001561
478 406 3 2/2/\22\222 -0.000161 -0.000122 -0.000317 -0.000040
479 407 3 2/2\2/\2222 0.000019 0.000043 -0.000504 0.000160
480 407 3 2/2/2\\2222 0.000007 -0.000025 0.000021 0.000488
481 408 3 2/2\2/2\222 0.000648 0.000720 0.000553 -0.003562
482 408 3 2/2/2\2\222 0.000024 0.000124 -0.000126 0.000073
483 409 3 2/2\22/\222 0.000149 0.000298 -0.002261 0.000852
484 409 3 2/2/22\\222 -0.000027 0.000090 -0.000872 -0.002413
485 410 3 2/2\2222/\2 -0.000009 0.000135 -0.000744 -0.000677
486 410 3 2/2/2222\\2 -0.000362 0.000575 0.000449 -0.001544
487 411 3 2/2\2222/2\ -0.000381 0.000994 -0.000403 -0.000700
488 411 3 2/2/2222\2\ -0.000007 0.000471 -0.000357 -0.001194
489 412 3 2/2\22222/\ -0.000897 0.000826 0.000482 -0.001515
490 412 3 2/2/22222\\ -0.000248 -0.000095 0.000963 -0.001211
491 413 3 2/22\/\2222 0.000065 0.000063 0.001913 0.000386
492 413 3 2/22/\\2222 -0.000100 -0.000219 0.000238 0.004535
493 414 3 2/22\/2\222 -0.002258 -0.001552 -0.001332 0.001433
494 414 3 2/22/\2\222 -0.000766 -0.000390 0.000209 0.000609
495 415 3 2/22\2/\222 -0.000464 -0.000262 0.008120 -0.003965
496 415 3 2/22/2\\222 -0.000355 -0.000081 0.000539 -0.005486
497 416 3 2/22\222/\2 -0.001125 0.000146 0.001059 -0.000334
498 416 3 2/22/222\\2 0.000132 0.000584 -0.000368 0.000001
499 417 3 2/22\222/2\ -0.003508 0.002246 0.000719 0.000630
500 417 3 2/22/222\2\ -0.000806 -0.001531 0.000589 -0.000807
501 418 3 2/22\2222/\ -0.002233 0.009199 -0.000056 -0.002933
502 418 3 2/22/2222\\ 0.001285 0.000300 -0.001039 -0.001268
503 419 3 2/222\/\222 0.000397 0.000435 0.003058 -0.001120
504 419 3 2/222/\\222 0.000609 0.000325 0.001149 0.006428
505 420 3 2/222\22/\2 0.001486 -0.000015 -0.000166 -0.000640
506 420 3 2/222/22\\2 -0.000496 -0.000672 -0.000192 -0.001227
507 421 3 2/222\22/2\ 0.004404 -0.000779 0.000619 -0.002112
508 421 3 2/222/22\2\ 0.001864 0.003437 0.000809 -0.000120
509 422 3 2/222\222/\ 0.001672 -0.010769 0.000792 0.000854
510 422 3 2/222/222\\ -0.002460 -0.000428 -0.000709 0.000347
511 423 3 2/2222\2/\2 0.000157 0.000130 -0.004466 0.000369
512 423 3 2/2222/2\\2 -0.000024 -0.000195 -0.000186 0.001376
513 424 3 2/2222\2/2\ 0.000668 0.000130 -0.008620 0.000095
514 424 3 2/2222/2\2\ 0.000358 0.000602 -0.008510 -0.001070
515 425 3 2/2222\22/\ 0.000371 -0.001494 0.003327 -0.000763
516 425 3 2/2222/22\\ -0.000347 -0.000177 0.002927 0.000220
517 426 3 2/22222\/\2 0.002617 -0.005624 -0.004192 0.004832
518 426 3 2/22222/\\2 0.000416 -0.005425 -0.000252 0.012702
519 427 3 2/22222\/2\ 0.008211 0.007222 0.000789 -0.001177
520 427 3 2/22222/\2\ 0.012581 0.001965 -0.000441 0.009194
521 428 3 2/22222\2/\ -0.006720 0.003261 0.006345 -0.019936
522 428 3 2/22222/2\\ 0.000437 -0.019140 -0.001794 0.008347
523 429 3 22/\/\22222 -0.000095 0.000123 0.000006 0.000983
524 429 3 22//\\22222 -0.000025 -0.000029 -0.000252 -0.000865
525 430 3 22/\/2\2222 -0.000050 0.000036 -0.000147 -0.001515
526 430 3 22//\2\2222 -0.000023 0.000001 -0.000247 -0.000449
527 431 3 22/\/22\222 0.000177 -0.000330 0.000203 0.001527
528 431 3 22//\22\222 0.000254 0.000074 -0.000571 0.000865
529 432 3 22/\2/\2222 0.000043 -0.000047 0.000067 -0.000470
530 432 3 22//2\\2222 0.000014 0.000020 -0.000011 -0.000533
531 433 3 22/\2/2\222 -0.000286 -0.000401 -0.000030 -0.000262
532 433 3 22//2\2\222 0.000008 0.000159 0.000500 -0.002246
533 434 3 22/\22/\222 -0.000019 -0.000278 0.002665 0.001651
534 434 3 22//22\\222 0.000073 0.000031 0.000664 0.001698
535 435 3 22/\2222/\2 -0.000126 0.001318 -0.000324 -0.003573
536 435 3 22//2222\\2 -0.000126 0.000369 -0.000719 -0.000166
537 436 3 22/\2222/2\ -0.000191 -0.001018 -0.001268 -0.000312
538 436 3 22//2222\2\ -0.000226 -0.000227 0.000797 -0.000811
539 437 3 22/\22222/\ 0.001663 -0.002451 -0.003763 0.005145
540 437 3 22//22222\\ 0.000127 -0.000225 0.000804 -0.001843
541 438 3 22/2\/\2222 -0.000180 0.000018 -0.000157 0.001289
542 438 3 22/2/\\2222 0.000067 -0.000018 -0.000142 0.002651
543 439 3 22/2\/2\222 0.000583 0.001691 0.000496 -0.001252
544 439 3 22/2/\2\222 0.000820 0.000059 -0.000335 0.004322
545 440 3 22/2\2/\222 0.000174 0.000381 -0.008076 -0.002739
546 440 3 22/2/2\\222 0.000332 -0.000194 -0.001092 0.002164
547 441 3 22/2\222/\2 0.001504 0.002282 0.000005 -0.000102
548 441 3 22/2/222\\2 -0.001192 0.001146 0.000921 -0.000692
549 442 3 22/2\222/2\ -0.004569 0.001062 0.000849 0.000784
550 442 3 22/2/222\2\ 0.000933 0.000225 -0.000785 -0.001507
551 443 3 22/2\2222/\ -0.003369 0.002305 0.002380 0.003858
552 443 3 22/2/2222\\ 0.000446 0.000365 -0.000856 -0.000326
553 444 3 22/22\/\222 -0.000237 -0.000106 -0.002180 -0.005774
554 444 3 22/22/\\222 -0.000610 0.000037 0.000601 -0.006674
555 445 3 22/22\22/\2 -0.002298 -0.002573 -0.000202 -0.004395
556 445 3 22/22/22\\2 0.001581 -0.001545 0.000481 -0.001172
557 446 3 22/22\22/2\ 0.009131 -0.007352 0.004224 -0.004254
558 446 3 22/22/22\2\ -0.001925 -0.000139 -0.000817 0.001980
559 447 3 22/22\222/\ 0.010506 -0.011938 0.004978 0.000560
560 447 3 22/22/222\\ -0.000643 0.002173 0.000231 0.002461
561 448 3 22/222\2/\2 0.000016 -0.000591 0.003418 -0.000812
562 448 3 22/222/2\\2 0.000173 -0.000257 -0.001029 0.000222
563 449 3 22/222\2/2\ 0.001870 -0.001502 -0.001314 -0.001660
564 449 3 22/222/2\2\ -0.000256 0.000019 0.006702 -0.001913
565 450 3 22/222\22/\ 0.001693 -0.002824 -0.013525 -0.001386
566 450 3 22/222/22\\ -0.000149 0.000766 -0.013823 0.001208
567 451 3 22/2222\/\2 -0.004054 0.007291 0.000425 0.008833
568 451 3 22/2222/\\2 -0.003579 0.007833 -0.000942 0.018872
569 452 3 22/2222\/2\ -0.003185 -0.019830 0.010727 0.004685
570 452 3 22/2222/\2\ -0.001356 -0.011598 0.003858 0.002203
571 453 3 22/2222\2/\ 0.011068 -0.000921 -0.003041 0.021533
572 453 3 22/2222/2\\ 0.022040 -0.020798 -0.000375 -0.017756
573 454 3 222/\/\2222 -0.000051 0.000157 -0.001207 -0.003107
574 454 3 222//\\2222 0.000062 0.000017 0.000056 0.001390
575 455 3 222/\/2\222 0.001088 0.000670 0.000979 0.008169
576 455 3 222//\2\222 0.000240 -0.000018 0.000423 0.000228
577 456 3 222/\2/\222 0.000315 0.000014 -0.003186 0.009773
578 456 3 222//2\\222 0.000405 -0.000079 0.001151 0.013509
579 457 3 222/\222/\2 -0.000034 0.001076 -0.000228 -0.006384
580 457 3 222//222\\2 0.000388 -0.000987 -0.000600 0.001413
581 458 3 222/\222/2\ 0.000629 -0.000382 -0.002815 -0.005028
582 458 3 222//222\2\ 0.000062 0.000036 0.000817 0.001274
583 459 3 222/\2222/\ 0.001772 -0.002635 -0.004585 0.000173
584 459 3 222//2222\\ -0.000112 0.000192 -0.001029 0.002720
585 460 3 222/2\/\222 -0.000322 -0.000018 -0.001117 -0.012553
586 460 3 222/2/\\222 -0.000557 -0.000198 -0.000770 -0.004712
587 461 3 222/2\22/\2 0.001521 -0.002517 -0.000061 0.013742
588 461 3 222/2/22\\2 -0.000349 0.001260 -0.000368 -0.000160
589 462 3 222/2\22/2\ 0.001942 -0.002193 0.006127 0.005134
590 462 3 222/2/22\2\ -0.000324 -0.001121 0.000074 -0.001463
591 463 3 222/2\222/\ -0.001434 -0.002057 0.008358 -0.005486
592 463 3 222/2/222\\ 0.000768 -0.000541 0.001785 -0.005046
593 464 3 222/22\2/\2 -0.000321 -0.000865 -0.005415 0.001670
594 464 3 222/22/2\\2 -0.000020 0.000145 0.001051 0.001001
595 465 3 222/22\2/2\ 0.001995 -0.000703 -0.002553 -0.000229
596 465 3 222/22/2\2\ 0.000130 -0.000401 0.001650 0.000691
597 466 3 222/22\22/\ 0.001172 -0.001513 0.009424 0.000354
598 466 3 222/22/22\\ 0.000307 -0.000830 0.000922 -0.002418
599 467 3 222/222\/\2 0.007273 -0.006061 -0.011793 0.022962
600 467 3 222/222/\\2 -0.001119 0.003571 -0.004241 0.002244
601 468 3 222/222\/2\ 0.003699 -0.004396 0.031424 -0.016227
602 468 3 222/222/\2\ -0.004580 -0.000149 0.012690 -0.007701
603 469 3 222/222\2/\ -0.013023 -0.003341 0.037589 -0.087879
604 469 3 222/222/2\\ -0.001344 0.011365 0.005298 -0.012261
605 470 3 2222/\/\222 0.000075 0.000044 0.005137 0.002876
606 470 3 2222//\\222 0.001386 0.000857 0.000239 -0.001862
607 471 3 2222/\22/\2 0.001948 0.007554 0.001614 -0.026150
608 471 3 2222//22\\2 -0.000857 0.000164 0.000185 -0.001168
609 472 3 2222/\22/2\ 0.016425 -0.012314 -0.000363 -0.008478
610 472 3 2222//22\2\ 0.002277 0.002899 0.000526 -0.000258
611 473 3 2222/\222/\ 0.018559 -0.051344 -0.007031 0.020717
612 473 3 2222//222\\ -0.001700 -0.001353 -0.002615 0.003824
613 474 3 2222/2\2/\2 0.000596 0.001027 0.003018 -0.002449
614 474 3 2222/2/2\\2 -0.000170 0.000036 -0.001706 0.003428
615 475 3 2222/2\2/2\ 0.001161 -0.000313 -0.049129 -0.003914
616 475 3 2222/2/2\2\ 0.000420 0.000990 -0.009353 -0.004132
617 476 3 2222/2\22/\ 0.001382 -0.005178 -0.026338 0.004802
618 476 3 2222/2/22\\ -0.000526 0.000361 0.003838 -0.002564
619 477 3 2222/22\/\2 -0.008252 -0.031471 0.007464 0.043303
620 477 3 2222/22/\\2 -0.000457 -0.005271 0.003385 0.014770
621 478 3 2222/22\/2\ 0.059858 -0.003735 -0.035703 0.016508
622 478 3 2222/22/\2\ 0.018535 0.005398 -0.014416 0.017338
623 479 3 2222/22\2/\ 0.032656 -0.018719 -0.033021 -0.036851
624 479 3 2222/22/2\\ -0.001079 -0.032524 -0.004663 0.015312
625 480 3 22222/\2/\2 0.000962 0.000862 -0.019268 0.005866
626 480 3 22222//2\\2 0.000227 -0.000046 0.004100 -0.005360
627 481 3 22222/\2/2\ -0.007878 0.003217 0.077340 0.004087
628 481 3 22222//2\2\ -0.000733 -0.000872 -0.000134 0.008634
629 482 3 22222/\22/\ -0.007698 0.013236 0.060718 0.001844
630 482 3 22222//22\\ 0.000277 0.000956 0.007661 0.007077
631 483 3 22222/2\/\2 0.028518 0.047122 0.019069 -0.054564
632 483 3 22222/2/\\2 0.003609 -0.000312 0.006146 -0.039811
633 484 3 22222/2\/2\ -0.090935 0.023721 -0.039078 -0.038448
634 484 3 22222/2/\2\ -0.017994 0.002776 -0.019650 -0.006547
635 485 3 22222/2\2/\ -0.072113 0.044180 -0.019048 -0.026213
636 485 3 22222/2/2\\ -0.011007 0.052984 -0.001298 0.019943
637 486 3 222222/\/\2 0.005145 0.008634 -0.132748 -0.017305
638 486 3 222222//\\2 0.001439 -0.002678 -0.010440 -0.006943
639 487 3 222222/\/2\ -0.011465 0.007838 0.063283 0.001510
640 487 3 222222//\2\ 0.000306 0.001918 0.085492 -0.019300
641 488 3 222222/\2/\ -0.010136 0.011146 -0.116482 0.014232
642 488 3 222222//2\\ -0.002724 0.006816 -0.067278 0.079021
22222022220 -0.05922
22222220022 -0.06398
22222220202 -0.25213
22222220220 0.88529
22221122220 -0.05070
22222121220 -0.11224
22222220112 -0.10012
22222220121 -0.10760
22222220211 -0.27075
22222220022 -0.10425
22222220202 0.24144
22222220220 0.30729
22221221220 0.07298
22222022211 -0.07161
22222121220 -0.21031
22222220112 -0.13464
22222220121 0.34744
22222220211 0.78176
22222121211 0.04418 0.05298
22222121220 -0.09438
22222211022 -0.10648
22222211202 -0.17716
22222211220 0.93115
22222211121 0.06328 0.08549
22222211211 -0.11648 -0.06728
22222200222 -0.21188
22222220022 -0.23718
22222220202 0.69900
22222220220 0.11407
21222210222 -0.05080
22212221220 0.05291
22221210222 0.14508
22222101222 -0.05136
22222110222 0.13798
22222121202 0.16874
22222220112 0.23105
22222220121 0.24672
22222220211 -0.37898
22222211211 0.01423 0.07902
Weight factors for SA-density in H0: 0.250000 0.250000 0.250000 0.250000
FIMAX= 0.31D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 70.02306351
Core energy: -181.06863020
Zeroth-order valence energy: -14.17638638 -13.93103300 -13.54518108 -13.61496234
Zeroth-order total energy: -125.22195307 -124.97659969 -124.59074776 -124.66052903
First-order energy: -63.50834886 -63.59281036 -63.84516093 -63.68883001
CPU time for CABS construction 0.00 seconds
AO(A)-basis ORBITAL loaded. Number of functions: 247
RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 307
Basis set AUG-CC-PVTZ-JKFI loaded. Number of basis functions: 404
DF-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions: 404
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09
THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08
CPU time for Fock matrix formation 7.15 seconds
CPU time for orbital space definition 0.13 seconds
AO(A)-basis ORBITAL loaded. Number of functions: 247
RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 307
Basis set AUG-CC-PVTZ-MP2F loaded. Number of basis functions: 410
DF-basis AUG-CC-PVTZ/MP2FIT loaded. Number of functions: 410
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09
THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08
CPU time for F12 integral evaluation 19.89 seconds
CPU time for 2-ext Coulomb integrals J_XX 1.59 sec, Elapsed time= 1.62 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 1.45 sec, Elapsed time= 1.49 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 1.16 sec, Elapsed time= 1.19 sec
CPU time for 2-ext Coulomb integrals J_XX(AO) 1.34 sec, Elapsed time= 1.37 sec
CPU time for 2-ext Coulomb integrals J_Xo 0.91 sec, Elapsed time= 0.93 sec
CPU time for 2-ext Coulomb integrals J_Xo(AO) 0.73 sec, Elapsed time= 0.74 sec
CPU time for F12 integral evaluation (CABS singles) 8.26 seconds
CPU time for F12 integral contraction 0.84 seconds
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: 636930
Number of doubly external configurations: 1673280
Total number of contracted configurations: 2310852
Total number of uncontracted configurations: 301063705
Sum of B, X, and V contributions
================================
1 -0.0526800808
CPU time for 2RDM and 3RDM contraction 0.05 seconds
CPU time for C matrix preparation 0.02 seconds
Semi-internal contributions
================================
1 -0.0003749680
* direct (semi) -0.0010257344
* hy (semi-semi) 0.0006492534
* hy (semi-pair) 0.0000015129
CPU time for F12 semi-internal treatment 0.57 seconds
Diagonal Coupling coefficients finished. Storage: 537456 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 189388 words, CPU-time: 0.00 seconds.
A level shift of 0.25 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.05172192 -0.01293048 -188.74323241 -0.01293048 -0.57201896 0.52D-01 0.86D-01 42.83
2 1 1 1.13603673 -0.60180447 -189.33210640 -0.58887399 0.00319964 0.48D-03 0.59D-04 43.64
3 1 1 1.13637862 -0.60321438 -189.33351631 -0.00140991 -0.00128349 0.18D-04 0.54D-06 44.45
4 1 1 1.13643566 -0.60326910 -189.33357103 -0.00005471 0.00007202 0.99D-06 0.22D-07 45.26
5 1 1 1.13646678 -0.60327895 -189.33358088 -0.00000986 -0.00004208 0.73D-07 0.11D-08 46.07
6 1 1 1.13646734 -0.60327923 -189.33358116 -0.00000028 0.00000368 0.65D-08 0.80D-10 46.88
7 1 1 1.13646919 -0.60327971 -189.33358164 -0.00000047 -0.00000227 0.66D-09 0.67D-11 47.69
Energies without level shift correction:
7 1 1 1.13646919 -0.56916241 -189.29946434
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I 0.00000000 -0.00000000
Space S -0.13807831 0.05117741
Space P -0.43108410 0.08529178
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.3%
S 0.1% 0.6%
P 0.4% 6.9% 1.0%
F12 init: 69.1%
Other: 21.7%
Total CPU: 53.5 seconds
=====================================
Reference coefficients greater than 0.0300000
=============================================
22222220220 0.8852909
222222202/\ -0.2707486
22222220202 -0.2521271
22222/2\220 -0.1122356
22222220/2\ -0.1076035
22222220/\2 -0.1001167
22222/2\/2\ -0.0909345
22222/2\2/\ -0.0721127
22222220022 -0.0639798
2222/22\/2\ 0.0598584
22222022220 -0.0592231
2222/\22220 -0.0507008
2222/22\220 0.0389795
22222/2\022 0.0337879
2222/22\2/\ 0.0326560
222220222/\ 0.0317359
22222202220 -0.0309588
RESULTS FOR STATE 1.1
======================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals -0.00000000 0.00000000 0.60320657
Singles 0.05117741 -0.13838427 -0.29301209
Pairs 0.08529178 -0.48376419 -0.96652924
Total 1.13646919 -0.62214846 -0.65633475
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -188.73030193
Nuclear energy 70.02306351
Kinetic energy 189.08419604
One electron energy -396.98457824
Two electron energy 137.62793309
Virial quotient -1.00131891
Correlation energy -0.60327971
!RSPT2 STATE 1.1 Energy -189.386636685358
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.16625299 -1.27214119
Dipole moment /Debye 0.00000000 0.42254529 -3.23324861
!RSPT2 expec <1.1|XX|1.1> -13.112412922196
!RSPT2 expec <1.1|YY|1.1> -12.265301906611
!RSPT2 expec <1.1|ZZ|1.1> -12.102596330194
!RSPT2 expec <1.1|YZ|1.1> -0.259213312952
!RSPT2 expec <1.1|QMXX|1.1> -0.928463803793
!RSPT2 expec <1.1|QMYY|1.1> 0.342202719584
!RSPT2 expec <1.1|QMZZ|1.1> 0.586261084209
!RSPT2 expec <1.1|QMYZ|1.1> -0.388819969428
!RSPT2 expec <1.1|QMRR|1.1> -37.480311159000
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -188.73030193
2 -188.56941006
3 -188.43590869
4 -188.34935904
Reference CSFs
==============
CSF Conf Shell Occupation Coefficients
1 1 1 00222222222 0.000159 0.000244 0.000032 -0.000009
2 2 1 02022222222 0.000312 0.000390 0.000030 0.000214
3 3 1 02202222222 0.000033 0.000051 0.000017 -0.000010
4 4 1 02220222222 0.000382 0.000686 -0.000229 -0.000162
5 5 1 02222022222 0.000674 0.001083 0.000457 -0.000134
6 6 1 02222202222 0.000333 0.000460 0.000087 0.001314
7 7 1 02222220222 -0.009139 -0.015561 -0.000937 0.000617
8 8 1 02222222022 0.000110 0.000542 -0.000064 0.000961
9 9 1 02222222202 0.001284 -0.000668 0.000108 -0.004139
10 10 1 02222222220 -0.002577 0.000400 -0.000052 -0.000185
11 11 1 20022222222 0.000662 0.000307 -0.000009 0.000975
12 12 1 20202222222 0.000083 0.000073 -0.000029 0.000017
13 13 1 20220222222 0.000406 0.000452 -0.000184 -0.000036
14 14 1 20222022222 0.000637 0.000513 0.000195 0.000089
15 15 1 20222202222 0.000565 0.000311 0.000380 0.003875
16 16 1 20222220222 -0.012087 -0.011237 -0.000483 -0.006207
17 17 1 20222222022 0.000543 0.001285 -0.000091 0.002668
18 18 1 20222222202 0.003148 -0.002315 0.000311 -0.011147
19 19 1 20222222220 -0.008680 -0.001130 -0.000435 -0.001153
20 20 1 22002222222 0.000223 0.000071 -0.000004 0.000183
21 21 1 22020222222 0.000502 0.000042 -0.000128 0.001168
22 22 1 22022022222 0.000694 -0.000239 0.000101 0.001292
23 23 1 22022202222 0.000344 -0.000186 0.000186 0.005876
24 24 1 22022220222 -0.006251 0.006252 0.001539 -0.024293
25 25 1 22022222022 0.003102 0.003702 -0.000282 0.005850
26 26 1 22022222202 0.006816 -0.004649 0.000497 -0.016218
27 27 1 22022222220 -0.029449 -0.016069 -0.001622 -0.006262
28 28 1 22200222222 0.000148 0.000229 -0.000137 -0.000869
29 29 1 22202022222 0.000297 0.000311 0.000035 -0.001319
30 30 1 22202202222 0.000226 0.000099 0.000125 0.003309
31 31 1 22202220222 -0.004142 -0.005565 -0.000314 0.009198
32 32 1 22202222022 0.000254 0.000269 -0.000165 0.002053
33 33 1 22202222202 0.001544 -0.000808 -0.000591 -0.008275
34 34 1 22202222220 -0.004206 0.000956 0.001555 -0.003083
35 35 1 22220022222 0.000555 0.000397 -0.000608 -0.004490
36 36 1 22220202222 0.000548 0.000172 0.000905 0.009515
37 37 1 22220220222 -0.008982 -0.008044 0.000603 -0.002980
38 38 1 22220222022 0.003176 0.002620 -0.003404 0.012323
39 39 1 22220222202 0.009335 -0.008587 -0.005239 -0.023963
40 40 1 22220222220 -0.029666 -0.009454 0.019319 -0.001687
41 41 1 22222002222 0.000494 0.000110 0.000644 0.009181
42 42 1 22222020222 -0.006747 -0.002345 0.002437 -0.007629
43 43 1 22222022022 0.003898 0.001132 0.002163 0.037247
44 44 1 22222022202 0.023801 -0.029344 0.011614 -0.048325
45 45 1 22222022220 -0.059223 0.007555 -0.029942 -0.000757
46 46 1 22222200222 -0.004695 0.004687 -0.012712 -0.211818
47 47 1 22222202022 0.003263 0.003089 0.003979 0.007692
48 48 1 22222202202 0.006878 -0.004878 -0.006247 -0.013127
49 49 1 22222202220 -0.030959 -0.016314 -0.002576 0.005778
50 50 1 22222220022 -0.063980 -0.104252 0.002765 -0.237195
51 51 1 22222220202 -0.252127 0.241443 -0.003916 0.699026
52 52 1 22222220220 0.885291 0.307293 0.019467 0.114071
53 53 1 22222222002 0.007368 0.002407 -0.000572 -0.009286
54 54 1 22222222020 -0.015072 0.004403 0.001979 0.004512
55 55 1 22222222200 -0.013640 -0.034439 -0.000427 -0.023377
56 56 2 0/\22222222 -0.000055 -0.000145 0.000009 -0.000056
57 57 2 0/2\2222222 0.000009 0.000020 -0.000100 0.000016
58 58 2 0/22\222222 -0.000156 -0.000296 0.000051 0.000048
59 59 2 0/222\22222 0.000240 0.000456 0.000132 -0.000136
60 60 2 0/2222\2222 0.000025 0.000027 -0.000570 0.000343
61 61 2 0/22222\222 0.000298 0.000608 -0.000168 -0.000148
62 62 2 02/\2222222 -0.000011 -0.000008 -0.000039 0.000051
63 63 2 02/2\222222 0.000066 0.000041 0.000024 0.000091
64 64 2 02/22\22222 -0.000087 -0.000132 0.000041 -0.000064
65 65 2 02/222\2222 0.000010 0.000029 0.000266 -0.000159
66 66 2 02/2222\222 -0.000412 -0.000800 0.000040 0.000281
67 67 2 022/\222222 0.000045 0.000068 -0.000201 -0.000024
68 68 2 022/2\22222 0.000055 0.000107 0.000311 -0.000147
69 69 2 022/22\2222 -0.000001 0.000003 -0.000320 -0.000082
70 70 2 022/222\222 0.000491 0.000861 -0.000381 -0.000374
71 71 2 0222/\22222 0.000641 0.001146 0.000063 -0.000073
72 72 2 0222/2\2222 0.000089 0.000160 -0.000668 -0.000544
73 73 2 0222/22\222 -0.000197 -0.000234 0.000334 -0.000403
74 74 2 02222/\2222 -0.000094 -0.000118 0.000018 -0.000404
75 75 2 02222/2\222 0.001399 0.002542 0.001106 0.000123
76 76 2 022222/\222 0.000318 0.000623 -0.009944 -0.000524
77 77 2 02222222/\2 0.000149 0.000099 0.000052 -0.000194
78 78 2 02222222/2\ 0.001039 -0.001569 0.000057 -0.000707
79 79 2 022222222/\ 0.001432 -0.003666 -0.000232 0.001651
80 80 2 /0\22222222 -0.000131 -0.000163 -0.000024 0.000175
81 81 2 /02\2222222 0.000026 0.000039 -0.000069 -0.000008
82 82 2 /022\222222 -0.000139 -0.000141 0.000026 0.000008
83 83 2 /0222\22222 0.000196 0.000233 0.000117 0.000030
84 84 2 /02222\2222 0.000043 0.000114 -0.000311 -0.000443
85 85 2 /022222\222 0.000130 0.000131 -0.000187 0.000076
86 86 2 /\022222222 0.000222 0.000614 0.000049 -0.000647
87 87 2 /\202222222 0.000000 0.000028 0.000013 -0.000035
88 88 2 /\220222222 0.000412 0.000618 -0.000278 -0.000083
89 89 2 /\222022222 0.000709 0.001190 0.000591 -0.000327
90 90 2 /\222202222 0.000262 0.000610 -0.000111 -0.002314
91 91 2 /\222220222 -0.009417 -0.016458 -0.001200 0.007336
92 92 2 /\222222022 0.000141 -0.000819 -0.000089 -0.001387
93 93 2 /\222222202 -0.001733 0.002644 -0.000342 0.006146
94 94 2 /\222222220 0.004795 0.000381 0.001365 -0.000213
95 95 2 /20\2222222 0.000084 0.000067 -0.000005 0.000181
96 96 2 /202\222222 -0.000095 -0.000031 -0.000015 -0.000011
97 97 2 /2022\22222 -0.000004 0.000107 -0.000015 -0.000058
98 98 2 /20222\2222 -0.000000 0.000146 0.000074 -0.000084
99 99 2 /202222\222 -0.000037 0.000233 0.000090 -0.000064
100 100 2 /2\02222222 -0.000013 -0.000010 -0.000027 0.000066
101 101 2 /2\20222222 -0.000188 -0.000133 0.000043 0.000100
102 102 2 /2\22022222 -0.000333 -0.000274 -0.000273 0.000756
103 103 2 /2\22202222 -0.000095 -0.000153 0.000105 0.001114
104 104 2 /2\22220222 0.004016 0.003203 0.000662 -0.006833
105 105 2 /2\22222022 -0.000245 0.000413 -0.000080 0.000407
106 106 2 /2\22222202 0.000826 -0.001158 -0.000198 -0.002794
107 107 2 /2\22222220 -0.001113 0.001110 0.000646 0.000961
108 108 2 /220\222222 -0.000018 -0.000007 -0.000026 -0.000007
109 109 2 /2202\22222 0.000027 0.000060 0.000092 -0.000048
110 110 2 /22022\2222 -0.000000 0.000039 -0.000066 -0.000031
111 111 2 /220222\222 0.000074 0.000163 -0.000110 -0.000347
112 112 2 /22\0222222 0.000056 0.000110 -0.000032 0.000248
113 113 2 /22\2022222 0.000129 0.000127 0.000065 0.000455
114 114 2 /22\2202222 0.000101 0.000089 -0.000037 0.000281
115 115 2 /22\2220222 -0.002241 -0.002758 -0.000039 -0.002660
116 116 2 /22\2222022 0.000160 -0.000192 -0.000309 0.000148
117 117 2 /22\2222202 -0.000237 0.000581 0.000077 -0.000574
118 118 2 /22\2222220 0.000106 -0.000013 0.001229 -0.000771
119 119 2 /2220\22222 -0.000022 0.000085 0.000078 -0.000134
120 120 2 /22202\2222 0.000042 0.000219 0.000015 0.000246
121 121 2 /222022\222 0.000057 -0.000280 -0.000121 0.000383
122 122 2 /222\022222 -0.000135 0.000138 -0.000058 -0.000902
123 123 2 /222\202222 -0.000095 0.000074 -0.000191 -0.000026
124 124 2 /222\220222 0.002571 -0.000757 -0.000521 0.002438
125 125 2 /222\222022 -0.000252 -0.000417 -0.000173 -0.000241
126 126 2 /222\222202 -0.000510 0.000542 -0.000516 0.000177
127 127 2 /222\222220 0.001811 0.001222 0.002260 0.000176
128 128 2 /22220\2222 0.000087 0.000480 0.000234 0.000101
129 129 2 /222202\222 0.000208 0.000391 0.000420 0.000059
130 130 2 /2222\02222 -0.000000 -0.000038 0.000185 0.000002
131 131 2 /2222\20222 -0.000248 -0.001012 -0.000371 0.002008
132 132 2 /2222\22022 0.000412 0.000395 0.000735 0.000537
133 133 2 /2222\22202 0.000655 -0.000650 0.000926 -0.000695
134 134 2 /2222\22220 -0.003253 -0.002111 -0.004851 -0.000595
135 135 2 /222220\222 -0.000095 0.000112 -0.000697 0.000688
136 136 2 /22222\0222 -0.000685 -0.005220 -0.001510 0.003008
137 137 2 /22222\2022 0.000003 0.000080 -0.000641 0.000049
138 138 2 /22222\2202 0.000215 -0.000107 -0.000638 0.000110
139 139 2 /22222\2220 -0.000448 -0.000063 0.003908 -0.000209
140 140 2 /222222\022 -0.000348 -0.000457 -0.001056 0.003129
141 141 2 /222222\202 -0.000902 0.001084 0.002923 -0.000535
142 142 2 /222222\220 0.002850 -0.001678 -0.001419 -0.005567
143 143 2 20/\2222222 -0.000015 -0.000016 -0.000114 0.000250
144 144 2 20/2\222222 0.000231 0.000030 0.000056 0.000431
145 145 2 20/22\22222 -0.000079 -0.000018 0.000079 -0.000393
146 146 2 20/222\2222 0.000047 0.000066 0.000078 -0.000260
147 147 2 20/2222\222 -0.000126 0.000213 -0.000294 0.000586
148 148 2 202/\222222 0.000087 0.000069 -0.000180 -0.000064
149 149 2 202/2\22222 -0.000032 0.000005 0.000243 -0.000245
150 150 2 202/22\2222 -0.000031 0.000001 -0.000052 -0.000186
151 151 2 202/222\222 0.000225 0.000569 -0.000736 -0.001020
152 152 2 2022/\22222 0.000512 0.000573 -0.000020 0.000252
153 153 2 2022/2\2222 0.000079 0.000101 0.000139 -0.001860
154 154 2 2022/22\222 -0.001204 -0.000777 0.000911 -0.001023
155 155 2 20222/\2222 -0.000069 -0.000034 -0.001345 -0.000974
156 156 2 20222/2\222 0.002872 0.002718 0.001885 0.001533
157 157 2 202222/\222 0.000491 0.000654 -0.015023 -0.002718
158 158 2 20222222/\2 0.000786 0.000853 0.000061 -0.000785
159 159 2 20222222/2\ 0.002126 -0.004636 0.000122 -0.001805
160 160 2 202222222/\ 0.003817 -0.009761 -0.000271 0.005442
161 161 2 2/0\2222222 0.000103 0.000123 -0.000047 -0.000286
162 162 2 2/02\222222 -0.000357 -0.000136 0.000075 -0.000418
163 163 2 2/022\22222 -0.000098 -0.000074 0.000054 0.000041
164 164 2 2/0222\2222 -0.000166 -0.000173 -0.000306 0.001152
165 165 2 2/02222\222 -0.000366 0.000101 -0.000025 -0.001627
166 166 2 2/\02222222 -0.000008 -0.000047 -0.000064 -0.000042
167 167 2 2/\20222222 0.000020 -0.000033 -0.000238 -0.000489
168 168 2 2/\22022222 0.000506 -0.000161 0.000233 -0.000011
169 169 2 2/\22202222 0.000318 0.000070 0.000052 0.001136
170 170 2 2/\22220222 -0.007968 -0.004171 0.000287 0.000856
171 171 2 2/\22222022 -0.000948 -0.000680 -0.000279 -0.000089
172 172 2 2/\22222202 -0.000789 0.000582 0.000276 -0.001692
173 173 2 2/\22222220 0.008068 0.008292 -0.000000 0.001265
174 174 2 2/20\222222 -0.000055 -0.000093 0.000060 0.000182
175 175 2 2/202\22222 0.000025 0.000117 0.000054 -0.000199
176 176 2 2/2022\2222 -0.000024 -0.000011 -0.000138 0.000098
177 177 2 2/20222\222 -0.000012 0.000119 -0.000035 -0.000004
178 178 2 2/2\0222222 -0.000003 0.000066 -0.000011 -0.000014
179 179 2 2/2\2022222 -0.000030 -0.000068 -0.000186 0.000218
180 180 2 2/2\2202222 0.000078 0.000104 0.000083 -0.001224
181 181 2 2/2\2220222 -0.001677 -0.001572 0.000553 0.001590
182 182 2 2/2\2222022 0.000095 0.000050 -0.000650 -0.000452
183 183 2 2/2\2222202 -0.000084 0.000299 -0.000845 0.002799
184 184 2 2/2\2222220 -0.000149 -0.001529 0.004517 0.000312
185 185 2 2/220\22222 0.000056 0.000216 0.000131 -0.000251
186 186 2 2/2202\2222 -0.000093 -0.000123 -0.000839 0.002602
187 187 2 2/22022\222 0.000692 0.000695 -0.000362 -0.000502
188 188 2 2/22\022222 -0.000123 0.000097 0.000342 -0.000162
189 189 2 2/22\202222 -0.000368 -0.000169 -0.000407 -0.002730
190 190 2 2/22\220222 0.006076 0.005567 -0.000587 0.002576
191 191 2 2/22\222022 -0.000597 -0.001568 0.000621 -0.002299
192 192 2 2/22\222202 -0.003104 0.003066 0.000594 0.008472
193 193 2 2/22\222220 0.008593 0.002854 -0.003938 -0.001077
194 194 2 2/2220\2222 -0.000224 -0.000337 -0.000399 0.004969
195 195 2 2/22202\222 -0.000770 -0.000343 -0.000525 0.002962
196 196 2 2/222\02222 -0.000041 0.000005 0.000462 0.001387
197 197 2 2/222\20222 0.001027 -0.003686 -0.001790 0.004119
198 198 2 2/222\22022 0.000759 0.001534 0.001068 0.002262
199 199 2 2/222\22202 0.003421 -0.004048 0.000910 -0.007674
200 200 2 2/222\22220 -0.010986 -0.004965 -0.004969 0.002224
201 201 2 2/22220\222 -0.000471 -0.000022 0.002656 -0.008839
202 202 2 2/2222\0222 0.003705 0.004108 0.011749 -0.050776
203 203 2 2/2222\2022 0.000083 -0.000032 -0.000936 0.001202
204 204 2 2/2222\2202 0.000300 -0.000460 -0.006276 -0.000376
205 205 2 2/2222\2220 -0.001570 -0.000771 0.018302 0.001550
206 206 2 2/22222\022 -0.003289 0.004404 0.000886 -0.002602
207 207 2 2/22222\202 0.003987 -0.006002 -0.004986 0.017589
208 208 2 2/22222\220 -0.000774 -0.014665 0.008628 0.009073
209 209 2 220/\222222 0.000146 0.000096 -0.000066 -0.000150
210 210 2 220/2\22222 0.000066 -0.000153 0.000016 0.000682
211 211 2 220/22\2222 0.000120 -0.000008 0.000399 0.001499
212 212 2 220/222\222 -0.000269 0.000802 0.000719 -0.003232
213 213 2 2202/\22222 0.000114 -0.000407 0.000038 0.000261
214 214 2 2202/2\2222 -0.000151 -0.000110 -0.000997 -0.003969
215 215 2 2202/22\222 0.000288 -0.001189 -0.000925 0.002608
216 216 2 22022/\2222 -0.000298 0.000071 0.000623 -0.004843
217 217 2 22022/2\222 -0.000652 0.002998 0.000375 -0.008418
218 218 2 220222/\222 -0.000041 0.000397 -0.005804 -0.000123
219 219 2 22022222/\2 0.004169 0.006298 0.000157 -0.008285
220 220 2 22022222/2\ -0.001450 -0.011588 0.000455 -0.008784
221 221 2 220222222/\ 0.006090 -0.020580 -0.000394 0.011284
222 222 2 22/0\222222 0.000087 -0.000023 -0.000002 0.000143
223 223 2 22/02\22222 -0.000032 -0.000011 -0.000071 -0.000298
224 224 2 22/022\2222 0.000020 0.000009 0.000050 0.000286
225 225 2 22/0222\222 -0.000037 -0.000151 -0.000166 0.000479
226 226 2 22/\0222222 0.000020 0.000054 -0.000074 0.000500
227 227 2 22/\2022222 -0.000190 0.000235 -0.000191 0.000301
228 228 2 22/\2202222 -0.000083 -0.000017 0.000020 0.000897
229 229 2 22/\2220222 0.002324 -0.000447 0.000178 -0.007724
230 230 2 22/\2222022 0.000462 -0.000358 -0.000112 0.002257
231 231 2 22/\2222202 0.000366 0.000033 -0.002414 -0.002096
232 232 2 22/\2222220 -0.002044 0.000714 0.006309 -0.003157
233 233 2 22/20\22222 0.000045 -0.000241 -0.000168 -0.001994
234 234 2 22/202\2222 0.000034 -0.000019 0.000121 0.000294
235 235 2 22/2022\222 -0.000240 -0.000124 -0.000751 -0.000701
236 236 2 22/2\022222 0.000568 -0.000349 0.000223 0.001151
237 237 2 22/2\202222 0.000295 0.000034 0.000012 -0.000105
238 238 2 22/2\220222 -0.007424 0.002455 0.001050 -0.010589
239 239 2 22/2\222022 0.002072 0.000929 -0.000893 -0.001682
240 240 2 22/2\222202 -0.001363 0.003828 0.001677 0.002897
241 241 2 22/2\222220 -0.003877 -0.009115 -0.002997 -0.004633
242 242 2 22/220\2222 0.000188 0.000091 -0.000434 -0.000857
243 243 2 22/2202\222 0.001282 -0.000634 0.000373 0.003437
244 244 2 22/22\02222 0.000112 -0.000077 0.000125 0.003138
245 245 2 22/22\20222 0.000224 -0.002695 0.000505 0.008806
246 246 2 22/22\22022 -0.003158 -0.000618 0.000078 0.007651
247 247 2 22/22\22202 0.004995 -0.008962 0.003329 -0.015717
248 248 2 22/22\22220 0.001541 0.019213 -0.006007 0.003979
249 249 2 22/2220\222 0.000318 -0.000215 -0.001576 0.010625
250 250 2 22/222\0222 -0.001895 -0.002254 -0.008075 0.004069
251 251 2 22/222\2022 -0.000411 0.000455 0.002454 0.001237
252 252 2 22/222\2202 0.001320 -0.001925 -0.002046 -0.003964
253 253 2 22/222\2220 -0.001064 0.002335 -0.001583 0.002092
254 254 2 22/2222\022 -0.001279 -0.000604 -0.002823 0.005810
255 255 2 22/2222\202 -0.002746 0.006656 0.003092 -0.023552
256 256 2 22/2222\220 0.012635 0.007797 0.008179 -0.021541
257 257 2 2220/\22222 0.000181 0.000305 -0.000023 -0.001051
258 258 2 2220/2\2222 0.000011 0.000032 -0.000076 -0.001178
259 259 2 2220/22\222 -0.000402 -0.000345 0.000073 0.001457
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535 435 3 22/\2222/\2 -0.000126 0.001318 -0.000324 -0.003573
536 435 3 22//2222\\2 -0.000126 0.000369 -0.000719 -0.000166
537 436 3 22/\2222/2\ -0.000191 -0.001018 -0.001268 -0.000312
538 436 3 22//2222\2\ -0.000226 -0.000227 0.000797 -0.000811
539 437 3 22/\22222/\ 0.001663 -0.002451 -0.003763 0.005145
540 437 3 22//22222\\ 0.000127 -0.000225 0.000804 -0.001843
541 438 3 22/2\/\2222 -0.000180 0.000018 -0.000157 0.001288
542 438 3 22/2/\\2222 0.000067 -0.000018 -0.000142 0.002650
543 439 3 22/2\/2\222 0.000583 0.001691 0.000496 -0.001253
544 439 3 22/2/\2\222 0.000820 0.000059 -0.000335 0.004321
545 440 3 22/2\2/\222 0.000174 0.000381 -0.008076 -0.002738
546 440 3 22/2/2\\222 0.000332 -0.000194 -0.001092 0.002164
547 441 3 22/2\222/\2 0.001504 0.002282 0.000005 -0.000102
548 441 3 22/2/222\\2 -0.001192 0.001146 0.000921 -0.000692
549 442 3 22/2\222/2\ -0.004569 0.001062 0.000849 0.000784
550 442 3 22/2/222\2\ 0.000933 0.000225 -0.000785 -0.001507
551 443 3 22/2\2222/\ -0.003369 0.002305 0.002380 0.003858
552 443 3 22/2/2222\\ 0.000446 0.000365 -0.000856 -0.000326
553 444 3 22/22\/\222 -0.000237 -0.000106 -0.002180 -0.005771
554 444 3 22/22/\\222 -0.000610 0.000037 0.000601 -0.006672
555 445 3 22/22\22/\2 -0.002298 -0.002573 -0.000202 -0.004396
556 445 3 22/22/22\\2 0.001581 -0.001545 0.000481 -0.001172
557 446 3 22/22\22/2\ 0.009131 -0.007352 0.004224 -0.004254
558 446 3 22/22/22\2\ -0.001925 -0.000139 -0.000817 0.001980
559 447 3 22/22\222/\ 0.010506 -0.011938 0.004978 0.000561
560 447 3 22/22/222\\ -0.000643 0.002173 0.000231 0.002461
561 448 3 22/222\2/\2 0.000016 -0.000591 0.003418 -0.000812
562 448 3 22/222/2\\2 0.000173 -0.000257 -0.001029 0.000222
563 449 3 22/222\2/2\ 0.001870 -0.001502 -0.001314 -0.001660
564 449 3 22/222/2\2\ -0.000256 0.000019 0.006702 -0.001913
565 450 3 22/222\22/\ 0.001693 -0.002824 -0.013525 -0.001386
566 450 3 22/222/22\\ -0.000149 0.000766 -0.013823 0.001208
567 451 3 22/2222\/\2 -0.004054 0.007291 0.000425 0.008833
568 451 3 22/2222/\\2 -0.003579 0.007833 -0.000942 0.018873
569 452 3 22/2222\/2\ -0.003185 -0.019830 0.010727 0.004684
570 452 3 22/2222/\2\ -0.001356 -0.011598 0.003858 0.002202
571 453 3 22/2222\2/\ 0.011068 -0.000921 -0.003041 0.021535
572 453 3 22/2222/2\\ 0.022040 -0.020798 -0.000375 -0.017756
573 454 3 222/\/\2222 -0.000051 0.000157 -0.001207 -0.003107
574 454 3 222//\\2222 0.000062 0.000017 0.000056 0.001391
575 455 3 222/\/2\222 0.001088 0.000670 0.000979 0.008167
576 455 3 222//\2\222 0.000240 -0.000018 0.000423 0.000228
577 456 3 222/\2/\222 0.000315 0.000014 -0.003186 0.009769
578 456 3 222//2\\222 0.000405 -0.000079 0.001151 0.013503
579 457 3 222/\222/\2 -0.000034 0.001076 -0.000228 -0.006384
580 457 3 222//222\\2 0.000388 -0.000987 -0.000600 0.001413
581 458 3 222/\222/2\ 0.000629 -0.000382 -0.002815 -0.005029
582 458 3 222//222\2\ 0.000062 0.000036 0.000817 0.001274
583 459 3 222/\2222/\ 0.001772 -0.002635 -0.004585 0.000174
584 459 3 222//2222\\ -0.000112 0.000192 -0.001029 0.002720
585 460 3 222/2\/\222 -0.000322 -0.000018 -0.001117 -0.012549
586 460 3 222/2/\\222 -0.000557 -0.000198 -0.000770 -0.004709
587 461 3 222/2\22/\2 0.001521 -0.002517 -0.000061 0.013742
588 461 3 222/2/22\\2 -0.000349 0.001260 -0.000368 -0.000160
589 462 3 222/2\22/2\ 0.001942 -0.002193 0.006127 0.005134
590 462 3 222/2/22\2\ -0.000324 -0.001121 0.000074 -0.001463
591 463 3 222/2\222/\ -0.001434 -0.002057 0.008358 -0.005487
592 463 3 222/2/222\\ 0.000768 -0.000541 0.001785 -0.005046
593 464 3 222/22\2/\2 -0.000321 -0.000865 -0.005415 0.001671
594 464 3 222/22/2\\2 -0.000020 0.000145 0.001051 0.001000
595 465 3 222/22\2/2\ 0.001995 -0.000703 -0.002553 -0.000229
596 465 3 222/22/2\2\ 0.000130 -0.000401 0.001650 0.000691
597 466 3 222/22\22/\ 0.001172 -0.001513 0.009424 0.000353
598 466 3 222/22/22\\ 0.000307 -0.000830 0.000922 -0.002418
599 467 3 222/222\/\2 0.007273 -0.006061 -0.011793 0.022963
600 467 3 222/222/\\2 -0.001119 0.003571 -0.004241 0.002244
601 468 3 222/222\/2\ 0.003699 -0.004396 0.031424 -0.016229
602 468 3 222/222/\2\ -0.004580 -0.000149 0.012690 -0.007701
603 469 3 222/222\2/\ -0.013023 -0.003341 0.037589 -0.087884
604 469 3 222/222/2\\ -0.001344 0.011365 0.005298 -0.012261
605 470 3 2222/\/\222 0.000075 0.000044 0.005137 0.002874
606 470 3 2222//\\222 0.001386 0.000857 0.000239 -0.001858
607 471 3 2222/\22/\2 0.001948 0.007554 0.001614 -0.026152
608 471 3 2222//22\\2 -0.000857 0.000164 0.000185 -0.001168
609 472 3 2222/\22/2\ 0.016425 -0.012314 -0.000363 -0.008479
610 472 3 2222//22\2\ 0.002277 0.002899 0.000526 -0.000258
611 473 3 2222/\222/\ 0.018559 -0.051344 -0.007031 0.020717
612 473 3 2222//222\\ -0.001700 -0.001353 -0.002615 0.003824
613 474 3 2222/2\2/\2 0.000596 0.001027 0.003018 -0.002449
614 474 3 2222/2/2\\2 -0.000170 0.000036 -0.001706 0.003427
615 475 3 2222/2\2/2\ 0.001161 -0.000313 -0.049129 -0.003913
616 475 3 2222/2/2\2\ 0.000420 0.000990 -0.009353 -0.004130
617 476 3 2222/2\22/\ 0.001382 -0.005178 -0.026338 0.004801
618 476 3 2222/2/22\\ -0.000526 0.000361 0.003838 -0.002562
619 477 3 2222/22\/\2 -0.008252 -0.031471 0.007464 0.043304
620 477 3 2222/22/\\2 -0.000457 -0.005271 0.003385 0.014770
621 478 3 2222/22\/2\ 0.059858 -0.003735 -0.035703 0.016509
622 478 3 2222/22/\2\ 0.018535 0.005398 -0.014417 0.017338
623 479 3 2222/22\2/\ 0.032656 -0.018719 -0.033022 -0.036849
624 479 3 2222/22/2\\ -0.001079 -0.032524 -0.004663 0.015314
625 480 3 22222/\2/\2 0.000962 0.000862 -0.019268 0.005866
626 480 3 22222//2\\2 0.000227 -0.000046 0.004101 -0.005358
627 481 3 22222/\2/2\ -0.007878 0.003217 0.077340 0.004087
628 481 3 22222//2\2\ -0.000733 -0.000872 -0.000134 0.008631
629 482 3 22222/\22/\ -0.007698 0.013236 0.060718 0.001842
630 482 3 22222//22\\ 0.000277 0.000956 0.007661 0.007076
631 483 3 22222/2\/\2 0.028518 0.047122 0.019069 -0.054565
632 483 3 22222/2/\\2 0.003609 -0.000312 0.006146 -0.039811
633 484 3 22222/2\/2\ -0.090935 0.023721 -0.039078 -0.038448
634 484 3 22222/2/\2\ -0.017994 0.002776 -0.019650 -0.006548
635 485 3 22222/2\2/\ -0.072113 0.044180 -0.019048 -0.026213
636 485 3 22222/2/2\\ -0.011007 0.052984 -0.001299 0.019944
637 486 3 222222/\/\2 0.005145 0.008634 -0.132748 -0.017306
638 486 3 222222//\\2 0.001439 -0.002678 -0.010440 -0.006944
639 487 3 222222/\/2\ -0.011465 0.007838 0.063283 0.001513
640 487 3 222222//\2\ 0.000306 0.001918 0.085492 -0.019295
641 488 3 222222/\2/\ -0.010136 0.011146 -0.116481 0.014240
642 488 3 222222//2\\ -0.002724 0.006816 -0.067278 0.079008
22222022220 -0.05922
22222220022 -0.06398
22222220202 -0.25213
22222220220 0.88529
22221122220 -0.05070
22222121220 -0.11224
22222220112 -0.10012
22222220121 -0.10760
22222220211 -0.27075
22222220022 -0.10425
22222220202 0.24144
22222220220 0.30729
22221221220 0.07298
22222022211 -0.07161
22222121220 -0.21031
22222220112 -0.13464
22222220121 0.34744
22222220211 0.78176
22222121211 0.04418 0.05298
22222121220 -0.09438
22222211022 -0.10648
22222211202 -0.17716
22222211220 0.93115
22222211121 0.06328 0.08549
22222211211 -0.11648 -0.06728
22222200222 -0.21182
22222220022 -0.23720
22222220202 0.69903
22222220220 0.11407
21222210222 -0.05078
22212221220 0.05291
22221210222 0.14501
22222101222 -0.05135
22222110222 0.13792
22222121202 0.16875
22222220112 0.23107
22222220121 0.24672
22222220211 -0.37899
22222211211 0.01424 0.07901
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.41D-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: 636930
Number of doubly external configurations: 1673280
Total number of contracted configurations: 2310852
Total number of uncontracted configurations: 301063705
Sum of B, X, and V contributions
================================
1 -0.0532398050
CPU time for 2RDM and 3RDM contraction 0.05 seconds
CPU time for C matrix preparation 0.01 seconds
Semi-internal contributions
================================
1 -0.0003808419
* direct (semi) -0.0010602975
* hy (semi-semi) 0.0006780901
* hy (semi-pair) 0.0000013654
CPU time for F12 semi-internal treatment 0.57 seconds
Diagonal Coupling coefficients finished. Storage: 537456 words, CPU-Time: 0.09 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 189388 words, CPU-time: 0.00 seconds.
A level shift of 0.25 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.07764533 -0.01941133 -188.58882139 -0.01941133 -0.60162880 0.78D-01 0.90D-01 50.14
2 1 1 1.16735545 -0.64003139 -189.20944144 -0.62062006 0.00225681 0.76D-03 0.73D-04 50.95
3 1 1 1.16848767 -0.64208055 -189.21149060 -0.00204916 -0.00169005 0.38D-04 0.74D-06 51.76
4 1 1 1.16866491 -0.64219479 -189.21160485 -0.00011425 0.00002051 0.29D-05 0.33D-07 52.57
5 1 1 1.16874934 -0.64222072 -189.21163078 -0.00002593 -0.00007422 0.30D-06 0.21D-08 53.37
6 1 1 1.16876010 -0.64222385 -189.21163391 -0.00000313 -0.00000652 0.38D-07 0.19D-09 54.18
7 1 1 1.16876712 -0.64222566 -189.21163571 -0.00000181 -0.00001107 0.55D-08 0.20D-10 54.99
8 1 1 1.16876806 -0.64222590 -189.21163596 -0.00000024 -0.00000646 0.86D-09 0.25D-11 55.81
9 1 1 1.16876881 -0.64222609 -189.21163614 -0.00000019 -0.00000685 0.15D-09 0.35D-12 56.62
Energies without level shift correction:
9 1 1 1.16876881 -0.60003389 -189.16944394
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I 0.00000000 0.00000000
Space S -0.15695080 0.07968467
Space P -0.44308308 0.08908414
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.6%
S 0.1% 1.2%
P 0.6% 13.3% 1.8%
F12 init: 58.6%
Other: 23.7%
Total CPU: 64.2 seconds
=====================================
Wavefunction saved on 1.1
Reference coefficients greater than 0.0300000
=============================================
222222202/\ 0.7817627
22222220/2\ 0.3474425
22222220220 0.3072929
22222220202 0.2414434
22222/2\220 -0.2103144
22222220/\2 -0.1346436
22222220022 -0.1042523
2222/22\220 0.0729809
222220222/\ -0.0716051
22222/2/2\\ 0.0529841
2222/\222/\ -0.0513442
222222/\220 -0.0499225
22222/2\/\2 0.0471221
22222/2\202 0.0449014
22222/2\2/\ 0.0441797
22222222200 -0.0344392
2222/22/2\\ -0.0325236
2222/22\/\2 -0.0314707
2222/22\202 -0.0309504
Coefficients of singly external configurations greater than 0.0300000
=====================================================================
222222202\0 4.2 0.0521376
222222202\0 8.2 0.0477069
222222202\0 16.2 0.0451199
222222202\0 5.2 -0.0389759
222222202\0 10.2 0.0346572
222222\0220 16.1 0.0304319
RESULTS FOR STATE 1.1
======================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00000000 0.00000000 0.64213873
Singles 0.07968467 -0.15725003 -0.33626752
Pairs 0.08908414 -0.49632289 -1.00171795
Total 1.16876881 -0.65357292 -0.69584674
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -188.56941006
Nuclear energy 70.02306351
Kinetic energy 189.36906511
One electron energy -396.84018127
Two electron energy 137.60548161
Virial quotient -0.99916867
Correlation energy -0.64222609
!RSPT2 STATE 1.1 Energy -189.265256790183
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.12700090 -1.42370084
Dipole moment /Debye 0.00000000 0.32278294 -3.61844959
!RSPT2 expec <1.1|XX|1.1> -13.490903284163
!RSPT2 expec <1.1|YY|1.1> -12.752424375820
!RSPT2 expec <1.1|ZZ|1.1> -11.955602755504
!RSPT2 expec <1.1|YZ|1.1> -0.435502424251
!RSPT2 expec <1.1|QMXX|1.1> -1.136889718501
!RSPT2 expec <1.1|QMYY|1.1> -0.029171355987
!RSPT2 expec <1.1|QMZZ|1.1> 1.166061074488
!RSPT2 expec <1.1|QMYZ|1.1> -0.653253636376
!RSPT2 expec <1.1|QMRR|1.1> -38.198930415487
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -188.73030193
2 -188.56941006
3 -188.43590869
4 -188.34935904
Reference CSFs
==============
CSF Conf Shell Occupation Coefficients
1 1 1 00222222222 0.000159 0.000244 0.000032 -0.000009
2 2 1 02022222222 0.000312 0.000390 0.000030 0.000214
3 3 1 02202222222 0.000033 0.000051 0.000017 -0.000010
4 4 1 02220222222 0.000382 0.000686 -0.000229 -0.000162
5 5 1 02222022222 0.000674 0.001083 0.000457 -0.000134
6 6 1 02222202222 0.000333 0.000460 0.000087 0.001314
7 7 1 02222220222 -0.009139 -0.015561 -0.000937 0.000617
8 8 1 02222222022 0.000110 0.000542 -0.000064 0.000961
9 9 1 02222222202 0.001284 -0.000668 0.000108 -0.004139
10 10 1 02222222220 -0.002577 0.000400 -0.000052 -0.000185
11 11 1 20022222222 0.000662 0.000307 -0.000009 0.000975
12 12 1 20202222222 0.000083 0.000073 -0.000029 0.000017
13 13 1 20220222222 0.000406 0.000452 -0.000184 -0.000036
14 14 1 20222022222 0.000637 0.000513 0.000195 0.000089
15 15 1 20222202222 0.000565 0.000311 0.000380 0.003875
16 16 1 20222220222 -0.012087 -0.011237 -0.000483 -0.006207
17 17 1 20222222022 0.000543 0.001285 -0.000091 0.002668
18 18 1 20222222202 0.003148 -0.002315 0.000311 -0.011147
19 19 1 20222222220 -0.008680 -0.001130 -0.000435 -0.001153
20 20 1 22002222222 0.000223 0.000071 -0.000004 0.000183
21 21 1 22020222222 0.000502 0.000042 -0.000128 0.001168
22 22 1 22022022222 0.000694 -0.000239 0.000101 0.001292
23 23 1 22022202222 0.000344 -0.000186 0.000186 0.005876
24 24 1 22022220222 -0.006251 0.006252 0.001539 -0.024293
25 25 1 22022222022 0.003102 0.003702 -0.000282 0.005850
26 26 1 22022222202 0.006816 -0.004649 0.000497 -0.016218
27 27 1 22022222220 -0.029449 -0.016069 -0.001622 -0.006262
28 28 1 22200222222 0.000148 0.000229 -0.000137 -0.000869
29 29 1 22202022222 0.000297 0.000311 0.000035 -0.001319
30 30 1 22202202222 0.000226 0.000099 0.000125 0.003309
31 31 1 22202220222 -0.004142 -0.005565 -0.000314 0.009198
32 32 1 22202222022 0.000254 0.000269 -0.000165 0.002053
33 33 1 22202222202 0.001544 -0.000808 -0.000591 -0.008275
34 34 1 22202222220 -0.004206 0.000956 0.001555 -0.003083
35 35 1 22220022222 0.000555 0.000397 -0.000608 -0.004490
36 36 1 22220202222 0.000548 0.000172 0.000905 0.009515
37 37 1 22220220222 -0.008982 -0.008044 0.000603 -0.002980
38 38 1 22220222022 0.003176 0.002620 -0.003404 0.012323
39 39 1 22220222202 0.009335 -0.008587 -0.005239 -0.023963
40 40 1 22220222220 -0.029666 -0.009454 0.019319 -0.001687
41 41 1 22222002222 0.000494 0.000110 0.000644 0.009181
42 42 1 22222020222 -0.006747 -0.002345 0.002437 -0.007629
43 43 1 22222022022 0.003898 0.001132 0.002163 0.037247
44 44 1 22222022202 0.023801 -0.029344 0.011614 -0.048325
45 45 1 22222022220 -0.059223 0.007555 -0.029942 -0.000757
46 46 1 22222200222 -0.004695 0.004687 -0.012712 -0.211818
47 47 1 22222202022 0.003263 0.003089 0.003979 0.007692
48 48 1 22222202202 0.006878 -0.004878 -0.006247 -0.013127
49 49 1 22222202220 -0.030959 -0.016314 -0.002576 0.005778
50 50 1 22222220022 -0.063980 -0.104252 0.002765 -0.237195
51 51 1 22222220202 -0.252127 0.241443 -0.003916 0.699026
52 52 1 22222220220 0.885291 0.307293 0.019467 0.114071
53 53 1 22222222002 0.007368 0.002407 -0.000572 -0.009286
54 54 1 22222222020 -0.015072 0.004403 0.001979 0.004512
55 55 1 22222222200 -0.013640 -0.034439 -0.000427 -0.023377
56 56 2 0/\22222222 -0.000055 -0.000145 0.000009 -0.000056
57 57 2 0/2\2222222 0.000009 0.000020 -0.000100 0.000016
58 58 2 0/22\222222 -0.000156 -0.000296 0.000051 0.000048
59 59 2 0/222\22222 0.000240 0.000456 0.000132 -0.000136
60 60 2 0/2222\2222 0.000025 0.000027 -0.000570 0.000343
61 61 2 0/22222\222 0.000298 0.000608 -0.000168 -0.000148
62 62 2 02/\2222222 -0.000011 -0.000008 -0.000039 0.000051
63 63 2 02/2\222222 0.000066 0.000041 0.000024 0.000091
64 64 2 02/22\22222 -0.000087 -0.000132 0.000041 -0.000064
65 65 2 02/222\2222 0.000010 0.000029 0.000266 -0.000159
66 66 2 02/2222\222 -0.000412 -0.000800 0.000040 0.000281
67 67 2 022/\222222 0.000045 0.000068 -0.000201 -0.000024
68 68 2 022/2\22222 0.000055 0.000107 0.000311 -0.000147
69 69 2 022/22\2222 -0.000001 0.000003 -0.000320 -0.000082
70 70 2 022/222\222 0.000491 0.000861 -0.000381 -0.000374
71 71 2 0222/\22222 0.000641 0.001146 0.000063 -0.000073
72 72 2 0222/2\2222 0.000089 0.000160 -0.000668 -0.000544
73 73 2 0222/22\222 -0.000197 -0.000234 0.000334 -0.000403
74 74 2 02222/\2222 -0.000094 -0.000118 0.000018 -0.000404
75 75 2 02222/2\222 0.001399 0.002542 0.001106 0.000123
76 76 2 022222/\222 0.000318 0.000623 -0.009944 -0.000524
77 77 2 02222222/\2 0.000149 0.000099 0.000052 -0.000194
78 78 2 02222222/2\ 0.001039 -0.001569 0.000057 -0.000707
79 79 2 022222222/\ 0.001432 -0.003666 -0.000232 0.001651
80 80 2 /0\22222222 -0.000131 -0.000163 -0.000024 0.000175
81 81 2 /02\2222222 0.000026 0.000039 -0.000069 -0.000008
82 82 2 /022\222222 -0.000139 -0.000141 0.000026 0.000008
83 83 2 /0222\22222 0.000196 0.000233 0.000117 0.000030
84 84 2 /02222\2222 0.000043 0.000114 -0.000311 -0.000443
85 85 2 /022222\222 0.000130 0.000131 -0.000187 0.000076
86 86 2 /\022222222 0.000222 0.000614 0.000049 -0.000647
87 87 2 /\202222222 0.000000 0.000028 0.000013 -0.000035
88 88 2 /\220222222 0.000412 0.000618 -0.000278 -0.000083
89 89 2 /\222022222 0.000709 0.001190 0.000591 -0.000327
90 90 2 /\222202222 0.000262 0.000610 -0.000111 -0.002314
91 91 2 /\222220222 -0.009417 -0.016458 -0.001200 0.007336
92 92 2 /\222222022 0.000141 -0.000819 -0.000089 -0.001387
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22222022211 -0.07161
22222121220 -0.21031
22222220112 -0.13464
22222220121 0.34744
22222220211 0.78176
22222121211 0.04418 0.05298
22222121220 -0.09438
22222211022 -0.10648
22222211202 -0.17716
22222211220 0.93115
22222211121 0.06328 0.08549
22222211211 -0.11648 -0.06728
22222200222 -0.21182
22222220022 -0.23720
22222220202 0.69903
22222220220 0.11407
21222210222 -0.05078
22212221220 0.05291
22221210222 0.14501
22222101222 -0.05135
22222110222 0.13792
22222121202 0.16875
22222220112 0.23107
22222220121 0.24672
22222220211 -0.37899
22222211211 0.01424 0.07901
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-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: 636930
Number of doubly external configurations: 1673280
Total number of contracted configurations: 2310852
Total number of uncontracted configurations: 301063705
Sum of B, X, and V contributions
================================
1 -0.0536960649
CPU time for 2RDM and 3RDM contraction 0.05 seconds
CPU time for C matrix preparation 0.02 seconds
Semi-internal contributions
================================
1 -0.0004256510
* direct (semi) -0.0011595166
* hy (semi-semi) 0.0007324560
* hy (semi-pair) 0.0000014096
CPU time for F12 semi-internal treatment 0.58 seconds
Diagonal Coupling coefficients finished. Storage: 537456 words, CPU-Time: 0.09 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 189388 words, CPU-time: 0.00 seconds.
A level shift of 0.25 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.09988564 -0.02497141 -188.46088010 -0.02497141 -0.60661508 0.10D+00 0.92D-01 59.07
2 1 1 1.23929401 -0.66360355 -189.09951224 -0.63863214 0.00086569 0.18D-01 0.18D-03 59.89
3 1 1 1.34221960 -0.69580157 -189.13171026 -0.03219803 -0.00401206 0.27D-01 0.29D-04 60.69
4 1 1 1.53862522 -0.75280012 -189.18870881 -0.05699854 -0.00252801 0.44D-01 0.45D-04 61.50
5 1 1 1.87011125 -0.85055660 -189.28646529 -0.09775648 -0.00286164 0.61D-01 0.67D-04 62.32
6 1 1 2.36165614 -0.99781256 -189.43372125 -0.14725596 -0.00287665 0.74D-01 0.91D-04 63.13
7 1 1 3.00681890 -1.19437760 -189.63028629 -0.19656504 -0.00291897 0.76D-01 0.11D-03 63.94
8 1 1 3.81153472 -1.44107072 -189.87697941 -0.24669312 -0.00291734 0.78D-01 0.11D-03 64.75
9 1 1 4.78637846 -1.74064804 -190.17655673 -0.29957732 -0.00294503 0.81D-01 0.11D-03 65.57
10 1 1 5.93607787 -2.09463296 -190.53054165 -0.35398493 -0.00295307 0.84D-01 0.11D-03 66.38
11 1 1 7.25597943 -2.50198739 -190.93789608 -0.40735442 -0.00296108 0.84D-01 0.11D-03 67.19
12 1 1 8.74734220 -2.96282131 -191.39873000 -0.46083392 -0.00296105 0.85D-01 0.11D-03 68.00
13 1 1 10.41182224 -3.47755184 -191.91346053 -0.51473053 -0.00296884 0.85D-01 0.11D-03 68.81
14 1 1 12.25143647 -4.04670231 -192.48261100 -0.56915047 -0.00297272 0.86D-01 0.11D-03 69.62
15 1 1 14.26864609 -4.67091172 -193.10682041 -0.62420941 -0.00298223 0.86D-01 0.11D-03 70.43
16 1 1 16.46645461 -5.35095913 -193.78686782 -0.68004741 -0.00298951 0.87D-01 0.11D-03 71.25
17 1 1 18.84648107 -6.08728347 -194.52319216 -0.73632434 -0.00299188 0.88D-01 0.11D-03 72.06
18 1 1 21.40495267 -6.87897082 -195.31487951 -0.79168735 -0.00295824 0.89D-01 0.11D-03 72.87
19 1 1 24.14672664 -7.72724343 -196.16315212 -0.84827261 -0.00293087 0.90D-01 0.11D-03 73.68
20 1 1 27.07064544 -8.63187673 -197.06778542 -0.90463330 -0.00289893 0.91D-01 0.11D-03 74.49
21 1 1 30.16687116 -9.59040867 -198.02631736 -0.95853194 -0.00286006 0.90D-01 0.11D-03 75.30
22 1 1 33.43445677 -10.60249459 -199.03840328 -1.01208592 -0.00282111 0.90D-01 0.11D-03 76.11
23 1 1 36.87260458 -11.66793388 -200.10384257 -1.06543929 -0.00278499 0.90D-01 0.11D-03 76.93
24 1 1 40.48061518 -12.78655621 -201.22246490 -1.11862233 -0.00274930 0.89D-01 0.11D-03 77.73
25 1 1 44.25782386 -13.95819966 -202.39410835 -1.17164345 -0.00271593 0.89D-01 0.11D-03 78.54
26 1 1 48.20365594 -15.18272454 -203.61863323 -1.22452488 -0.00268310 0.89D-01 0.11D-03 79.35
27 1 1 52.31755848 -16.45999632 -204.89590501 -1.27727179 -0.00265226 0.88D-01 0.11D-03 80.16
28 1 1 56.59906113 -17.78990089 -206.22580958 -1.32990456 -0.00262202 0.88D-01 0.11D-03 80.98
29 1 1 61.04770692 -19.17232721 -207.60823590 -1.38242632 -0.00259350 0.88D-01 0.11D-03 81.79
30 1 1 65.66311362 -20.60718272 -209.04309141 -1.43485552 -0.00256563 0.88D-01 0.11D-03 82.60
31 1 1 70.44490634 -22.09437650 -210.53028519 -1.48719378 -0.00253925 0.87D-01 0.11D-03 83.41
32 1 1 75.39277714 -23.63383416 -212.06974285 -1.53945766 -0.00251354 0.87D-01 0.10D-03 84.23
33 1 1 80.50642113 -25.22548190 -213.66139059 -1.59164774 -0.00248914 0.87D-01 0.10D-03 85.04
34 1 1 85.78559296 -26.86926064 -215.30516933 -1.64377874 -0.00246540 0.87D-01 0.10D-03 85.85
35 1 1 91.23004726 -28.56511115 -217.00101984 -1.69585051 -0.00244284 0.87D-01 0.10D-03 86.66
36 1 1 96.83959132 -30.31298722 -218.74889590 -1.74787606 -0.00242091 0.86D-01 0.10D-03 87.47
37 1 1 102.61403028 -32.11284195 -220.54875064 -1.79985474 -0.00240003 0.86D-01 0.10D-03 88.28
38 1 1 108.55321557 -33.96463993 -222.40054862 -1.85179798 -0.00237978 0.86D-01 0.10D-03 89.09
39 1 1 114.65699512 -35.86834473 -224.30425342 -1.90370480 -0.00236046 0.86D-01 0.10D-03 89.90
40 1 1 120.92525730 -37.82392993 -226.25983862 -1.95558520 -0.00234174 0.86D-01 0.10D-03 90.72
41 1 1 127.35788616 -39.83136793 -228.26727662 -2.00743800 -0.00232387 0.86D-01 0.10D-03 91.53
42 1 1 133.95480089 -41.89063984 -230.32654853 -2.05927191 -0.00230656 0.86D-01 0.10D-03 92.34
43 1 1 140.71591590 -44.00172547 -232.43763416 -2.11108563 -0.00229002 0.86D-01 0.10D-03 93.15
44 1 1 147.64117603 -46.16461217 -234.60052086 -2.16288670 -0.00227402 0.85D-01 0.10D-03 93.97
45 1 1 154.73052116 -48.37928596 -236.81519465 -2.21467379 -0.00225870 0.85D-01 0.10D-03 94.78
46 1 1 161.98391735 -50.64573936 -239.08164805 -2.26645340 -0.00224391 0.85D-01 0.10D-03 95.59
47 1 1 169.40132571 -52.96396357 -241.39987226 -2.31822421 -0.00222973 0.85D-01 0.10D-03 96.40
48 1 1 176.98272982 -55.33395536 -243.76986405 -2.36999178 -0.00221604 0.85D-01 0.10D-03 97.21
49 1 1 184.72810840 -57.75571021 -246.19161890 -2.42175485 -0.00220292 0.85D-01 0.10D-03 98.03
50 1 1 192.63745935 -60.22922837 -248.66513706 -2.47351816 -0.00219026 0.85D-01 0.10D-03 98.84
51 1 1 200.71077595 -62.75450886 -251.19041755 -2.52528049 -0.00217811 0.85D-01 0.10D-03 99.65
52 1 1 208.94806775 -65.33155475 -253.76746344 -2.57704589 -0.00216639 0.85D-01 0.10D-03 100.46
53 1 1 217.34933992 -67.96036794 -256.39627663 -2.62881320 -0.00215515 0.85D-01 0.10D-03 101.27
54 1 1 225.91461140 -70.64095378 -259.07686246 -2.68058583 -0.00214430 0.85D-01 0.10D-03 102.08
55 1 1 234.64389703 -73.37331650 -261.80922519 -2.73236272 -0.00213389 0.85D-01 0.10D-03 102.89
56 1 1 243.53722323 -76.15746323 -264.59337192 -2.78414673 -0.00212385 0.84D-01 0.10D-03 103.70
57 1 1 252.59461257 -78.99340011 -267.42930880 -2.83593688 -0.00211421 0.84D-01 0.99D-04 104.51
58 1 1 261.81609734 -81.88113565 -270.31704434 -2.88773554 -0.00210492 0.84D-01 0.99D-04 105.33
59 1 1 271.20170627 -84.82067747 -273.25658616 -2.93954182 -0.00209600 0.84D-01 0.99D-04 106.13
60 1 1 280.75147614 -87.81203516 -276.24794385 -2.99135769 -0.00208740 0.84D-01 0.99D-04 106.95
61 1 1 290.46544044 -90.85521748 -279.29112617 -3.04318232 -0.00207913 0.84D-01 0.99D-04 107.76
62 1 1 300.34363933 -93.95023481 -282.38614350 -3.09501733 -0.00207117 0.84D-01 0.99D-04 108.58
63 1 1 310.38610994 -97.09709677 -285.53300546 -3.14686196 -0.00206352 0.84D-01 0.99D-04 109.39
64 1 1 320.59289483 -100.29581431 -288.73172300 -3.19871754 -0.00205615 0.84D-01 0.99D-04 110.20
65 1 1 330.96403378 -103.54639768 -291.98230637 -3.25058337 -0.00204906 0.84D-01 0.99D-04 111.01
66 1 1 341.49957098 -106.84885820 -295.28476688 -3.30246052 -0.00204224 0.84D-01 0.99D-04 111.82
67 1 1 352.19954806 -110.20320653 -298.63911522 -3.35434833 -0.00203568 0.84D-01 0.99D-04 112.63
68 1 1 363.06401018 -113.60945421 -302.04536290 -3.40624768 -0.00202936 0.84D-01 0.99D-04 113.45
69 1 1 374.09300012 -117.06761217 -305.50352086 -3.45815796 -0.00202328 0.84D-01 0.98D-04 114.26
70 1 1 385.28656349 -120.57769204 -309.01360073 -3.51007986 -0.00201743 0.84D-01 0.98D-04 115.07
71 1 1 396.64474367 -124.13970485 -312.57561354 -3.56201281 -0.00201180 0.84D-01 0.98D-04 115.88
72 1 1 408.16758624 -127.75366221 -316.18957090 -3.61395736 -0.00200639 0.84D-01 0.98D-04 116.70
73 1 1 419.85513476 -131.41957517 -319.85548386 -3.66591297 -0.00200118 0.84D-01 0.98D-04 117.51
74 1 1 431.70743441 -135.13745522 -323.57336391 -3.71788005 -0.00199616 0.84D-01 0.98D-04 118.32
75 1 1 443.72452851 -138.90731335 -327.34322203 -3.76985812 -0.00199133 0.84D-01 0.98D-04 119.13
76 1 1 455.90646159 -142.72916083 -331.16506952 -3.82184749 -0.00198669 0.84D-01 0.98D-04 119.94
77 1 1 468.25327643 -146.60300852 -335.03891721 -3.87384769 -0.00198222 0.84D-01 0.98D-04 120.75
78 1 1 480.76501665 -150.52886745 -338.96477614 -3.92585893 -0.00197792 0.84D-01 0.98D-04 121.56
79 1 1 493.44172425 -154.50674826 -342.94265695 -3.97788081 -0.00197378 0.84D-01 0.98D-04 122.37
80 1 1 506.28344178 -158.53666171 -346.97257040 -4.02991345 -0.00196979 0.84D-01 0.98D-04 123.18
81 1 1 519.29021026 -162.61861816 -351.05452685 -4.08195645 -0.00196596 0.84D-01 0.98D-04 123.99
82 1 1 532.46207101 -166.75262807 -355.18853675 -4.13400990 -0.00196227 0.84D-01 0.98D-04 124.80
83 1 1 545.79906393 -170.93870150 -359.37461018 -4.18607343 -0.00195872 0.84D-01 0.98D-04 125.62
84 1 1 559.30122901 -175.17684855 -363.61275724 -4.23814706 -0.00195530 0.84D-01 0.98D-04 126.43
85 1 1 572.96860490 -179.46707899 -367.90298768 -4.29023044 -0.00195202 0.84D-01 0.98D-04 127.24
86 1 1 586.80123022 -183.80940256 -372.24531125 -4.34232356 -0.00194885 0.84D-01 0.98D-04 128.05
87 1 1 600.79914228 -188.20382866 -376.63973735 -4.39442610 -0.00194581 0.84D-01 0.98D-04 128.86
88 1 1 614.96237823 -192.65036667 -381.08627536 -4.44653801 -0.00194288 0.84D-01 0.98D-04 129.67
89 1 1 629.29097403 -197.14902565 -385.58493434 -4.49865898 -0.00194006 0.84D-01 0.98D-04 130.49
90 1 1 643.78496534 -201.69981459 -390.13572328 -4.55078894 -0.00193734 0.84D-01 0.98D-04 131.30
91 1 1 658.44438670 -206.30274219 -394.73865088 -4.60292760 -0.00193473 0.84D-01 0.98D-04 132.11
92 1 1 673.26927229 -210.95781706 -399.39372575 -4.65507487 -0.00193222 0.83D-01 0.98D-04 132.92
93 1 1 688.25965521 -215.66504755 -404.10095624 -4.70723048 -0.00192980 0.83D-01 0.98D-04 133.73
94 1 1 703.41556814 -220.42444187 -408.86035056 -4.75939432 -0.00192747 0.83D-01 0.98D-04 134.54
95 1 1 718.73704275 -225.23600801 -413.67191670 -4.81156614 -0.00192523 0.83D-01 0.98D-04 135.35
96 1 1 734.22411025 -230.09975381 -418.53566250 -4.86374580 -0.00192307 0.83D-01 0.98D-04 136.16
97 1 1 749.87680088 -235.01568689 -423.45159558 -4.91593308 -0.00192100 0.83D-01 0.98D-04 136.97
98 1 1 765.69514439 -239.98381474 -428.41972343 -4.96812785 -0.00191900 0.83D-01 0.98D-04 137.79
99 1 1 781.67916962 -245.00414460 -433.44005329 -5.02032987 -0.00191708 0.83D-01 0.98D-04 138.60
100 1 1 797.82890488 -250.07668361 -438.51259230 -5.07253901 -0.00191523 0.83D-01 0.98D-04 139.41
101 1 1 814.14437764 -255.20143867 -443.63734736 -5.12475506 -0.00191345 0.83D-01 0.98D-04 140.23
102 1 1 830.62561482 -260.37841655 -448.81432524 -5.17697788 -0.00191173 0.83D-01 0.98D-04 141.04
103 1 1 847.27264254 -265.60762382 -454.04353251 -5.22920727 -0.00191009 0.83D-01 0.98D-04 141.85
104 1 1 864.08548635 -270.88906690 -459.32497559 -5.28144308 -0.00190850 0.83D-01 0.97D-04 142.66
105 1 1 881.06417108 -276.22275203 -464.65866072 -5.33368513 -0.00190697 0.83D-01 0.97D-04 143.47
106 1 1 898.20872098 -281.60868531 -470.04459400 -5.38593328 -0.00190550 0.83D-01 0.97D-04 144.28
107 1 1 915.51915958 -287.04687266 -475.48278135 -5.43818735 -0.00190409 0.83D-01 0.97D-04 145.09
108 1 1 932.99550989 -292.53731985 -480.97322854 -5.49044719 -0.00190273 0.83D-01 0.97D-04 145.90
109 1 1 950.63779421 -298.08003249 -486.51594118 -5.54271264 -0.00190142 0.83D-01 0.97D-04 146.71
110 1 1 968.44603431 -303.67501605 -492.11092474 -5.59498356 -0.00190015 0.83D-01 0.97D-04 147.52
111 1 1 986.42025134 -309.32227584 -497.75818453 -5.64725979 -0.00189894 0.83D-01 0.97D-04 148.33
112 1 1 1004.56046589 -315.02181704 -503.45772573 -5.69954120 -0.00189777 0.83D-01 0.97D-04 149.15
113 1 1 1022.86669797 -320.77364466 -509.20955335 -5.75182763 -0.00189665 0.83D-01 0.97D-04 149.96
114 1 1 1041.33896706 -326.57776362 -515.01367230 -5.80411895 -0.00189557 0.83D-01 0.97D-04 150.77
115 1 1 1059.97729207 -332.43417864 -520.87008733 -5.85641502 -0.00189453 0.83D-01 0.97D-04 151.58
116 1 1 1078.78169142 -338.34289436 -526.77880305 -5.90871572 -0.00189352 0.83D-01 0.97D-04 152.39
117 1 1 1097.75218298 -344.30391527 -532.73982396 -5.96102091 -0.00189256 0.83D-01 0.97D-04 153.21
118 1 1 1116.88878413 -350.31724573 -538.75315442 -6.01333046 -0.00189163 0.83D-01 0.97D-04 154.02
119 1 1 1136.19151175 -356.38288998 -544.81879866 -6.06564425 -0.00189074 0.83D-01 0.97D-04 154.83
120 1 1 1155.66038227 -362.50085213 -550.93676082 -6.11796216 -0.00188988 0.83D-01 0.97D-04 155.64
121 1 1 1175.29541159 -368.67113620 -557.10704489 -6.17028406 -0.00188905 0.83D-01 0.97D-04 156.45
122 1 1 1195.09661521 -374.89374606 -563.32965475 -6.22260986 -0.00188826 0.83D-01 0.97D-04 157.26
123 1 1 1215.06400815 -381.16868548 -569.60459417 -6.27493943 -0.00188749 0.83D-01 0.97D-04 158.07
124 1 1 1235.19760501 -387.49595814 -575.93186683 -6.32727266 -0.00188675 0.83D-01 0.97D-04 158.88
125 1 1 1255.49741996 -393.87556758 -582.31147627 -6.37960944 -0.00188604 0.83D-01 0.97D-04 159.69
126 1 1 1275.96346675 -400.30751727 -588.74342596 -6.43194968 -0.00188536 0.83D-01 0.97D-04 160.50
127 1 1 1296.59575873 -406.79181054 -595.22771923 -6.48429327 -0.00188470 0.83D-01 0.97D-04 161.31
128 1 1 1317.39430887 -413.32845065 -601.76435934 -6.53664011 -0.00188407 0.83D-01 0.97D-04 162.13
129 1 1 1338.35912974 -419.91744076 -608.35334945 -6.58899011 -0.00188346 0.83D-01 0.97D-04 162.94
130 1 1 1359.49023353 -426.55878393 -614.99469262 -6.64134317 -0.00188287 0.83D-01 0.97D-04 163.75
131 1 1 1380.78763210 -433.25248313 -621.68839182 -6.69369920 -0.00188231 0.83D-01 0.97D-04 164.56
132 1 1 1402.25133692 -439.99854124 -628.43444993 -6.74605811 -0.00188177 0.83D-01 0.97D-04 165.37
133 1 1 1423.88135914 -446.79696106 -635.23286974 -6.79841982 -0.00188125 0.83D-01 0.97D-04 166.18
134 1 1 1445.67770958 -453.64774529 -642.08365398 -6.85078424 -0.00188074 0.83D-01 0.97D-04 166.99
135 1 1 1467.64039870 -460.55089658 -648.98680527 -6.90315129 -0.00188026 0.83D-01 0.97D-04 167.81
136 1 1 1489.76943668 -467.50641746 -655.94232615 -6.95552089 -0.00187979 0.83D-01 0.97D-04 168.62
137 1 1 1512.06483338 -474.51431042 -662.95021911 -7.00789296 -0.00187934 0.83D-01 0.97D-04 169.43
138 1 1 1534.52659836 -481.57457785 -670.01048654 -7.06026743 -0.00187891 0.83D-01 0.97D-04 170.24
139 1 1 1557.15474089 -488.68722208 -677.12313077 -7.11264423 -0.00187850 0.83D-01 0.97D-04 171.05
140 1 1 1579.94926995 -495.85224536 -684.28815405 -7.16502328 -0.00187810 0.83D-01 0.97D-04 171.86
141 1 1 1602.91019426 -503.06964987 -691.50555856 -7.21740451 -0.00187771 0.83D-01 0.97D-04 172.68
142 1 1 1626.03752226 -510.33943773 -698.77534642 -7.26978787 -0.00187734 0.83D-01 0.97D-04 173.49
143 1 1 1649.33126214 -517.66161101 -706.09751970 -7.32217327 -0.00187699 0.83D-01 0.97D-04 174.30
144 1 1 1672.79142183 -525.03617168 -713.47208037 -7.37456067 -0.00187665 0.83D-01 0.97D-04 175.11
145 1 1 1696.41800903 -532.46312167 -720.89903036 -7.42695000 -0.00187632 0.83D-01 0.97D-04 175.92
146 1 1 1720.21103118 -539.94246286 -728.37837155 -7.47934119 -0.00187600 0.83D-01 0.97D-04 176.74
147 1 1 1744.17049551 -547.47419706 -735.91010575 -7.53173420 -0.00187569 0.83D-01 0.97D-04 177.55
148 1 1 1768.29640901 -555.05832602 -743.49423471 -7.58412896 -0.00187540 0.83D-01 0.97D-04 178.36
149 1 1 1792.58877847 -562.69485143 -751.13076012 -7.63652542 -0.00187512 0.83D-01 0.97D-04 179.17
150 1 1 1817.04761046 -570.38377496 -758.81968365 -7.68892353 -0.00187484 0.83D-01 0.97D-04 179.98
151 1 1 1841.67291133 -578.12509819 -766.56100688 -7.74132323 -0.00187458 0.83D-01 0.97D-04 180.79
152 1 1 1866.46468727 -585.91882267 -774.35473136 -7.79372448 -0.00187433 0.83D-01 0.97D-04 181.60
153 1 1 1891.42294423 -593.76494990 -782.20085859 -7.84612723 -0.00187409 0.83D-01 0.97D-04 182.41
154 1 1 1916.54768801 -601.66348132 -790.09939001 -7.89853143 -0.00187385 0.83D-01 0.97D-04 183.22
155 1 1 1941.83892421 -609.61441835 -798.05032704 -7.95093703 -0.00187363 0.83D-01 0.97D-04 184.03
156 1 1 1967.29665826 -617.61776235 -806.05367104 -8.00334399 -0.00187341 0.83D-01 0.97D-04 184.85
157 1 1 1992.92089541 -625.67351463 -814.10942332 -8.05575228 -0.00187320 0.83D-01 0.97D-04 185.66
158 1 1 2018.71164076 -633.78167646 -822.21758515 -8.10816184 -0.00187300 0.83D-01 0.97D-04 186.47
159 1 1 2044.66889923 -641.94224910 -830.37815779 -8.16057263 -0.00187281 0.83D-01 0.97D-04 187.28
160 1 1 2070.79267561 -650.15523372 -838.59114241 -8.21298462 -0.00187262 0.83D-01 0.97D-04 188.09
161 1 1 2097.08297452 -658.42063150 -846.85654019 -8.26539778 -0.00187244 0.83D-01 0.97D-04 188.91
162 1 1 2123.53980043 -666.73844355 -855.17435224 -8.31781205 -0.00187227 0.83D-01 0.97D-04 189.72
163 1 1 2150.16315768 -675.10867096 -863.54457965 -8.37022741 -0.00187211 0.83D-01 0.97D-04 190.53
164 1 1 2176.95305046 -683.53131478 -871.96722347 -8.42264382 -0.00187195 0.83D-01 0.97D-04 191.34
165 1 1 2203.90948285 -692.00637604 -880.44228473 -8.47506126 -0.00187179 0.83D-01 0.97D-04 192.15
166 1 1 2231.03245876 -700.53385571 -888.96976440 -8.52747967 -0.00187165 0.83D-01 0.97D-04 192.96
167 1 1 2258.32198202 -709.11375476 -897.54966344 -8.57989904 -0.00187150 0.83D-01 0.97D-04 193.78
168 1 1 2285.77805630 -717.74607410 -906.18198279 -8.63231934 -0.00187137 0.83D-01 0.97D-04 194.59
169 1 1 2313.40068518 -726.43081463 -914.86672332 -8.68474053 -0.00187124 0.83D-01 0.97D-04 195.40
170 1 1 2341.18987212 -735.16797722 -923.60388591 -8.73716259 -0.00187111 0.83D-01 0.97D-04 196.21
171 1 1 2369.14562045 -743.95756270 -932.39347139 -8.78958548 -0.00187099 0.83D-01 0.97D-04 197.02
172 1 1 2397.26793340 -752.79957189 -941.23548058 -8.84200919 -0.00187087 0.83D-01 0.97D-04 197.84
173 1 1 2425.55681413 -761.69400557 -950.12991426 -8.89443368 -0.00187076 0.83D-01 0.97D-04 198.65
174 1 1 2454.01226565 -770.64086450 -959.07677319 -8.94685893 -0.00187065 0.83D-01 0.97D-04 199.46
175 1 1 2482.63429089 -779.64014941 -968.07605810 -8.99928492 -0.00187054 0.83D-01 0.97D-04 200.27
176 1 1 2511.42289271 -788.69186103 -977.12776972 -9.05171161 -0.00187044 0.83D-01 0.97D-04 201.08
177 1 1 2540.37807384 -797.79600003 -986.23190872 -9.10413900 -0.00187035 0.83D-01 0.97D-04 201.89
178 1 1 2569.49983695 -806.95256708 -995.38847577 -9.15656705 -0.00187025 0.83D-01 0.97D-04 202.70
179 1 1 2598.78818460 -816.16156283 -1004.59747152 -9.20899575 -0.00187016 0.83D-01 0.97D-04 203.51
180 1 1 2628.24311929 -825.42298790 -1013.85889659 -9.26142507 -0.00187008 0.83D-01 0.97D-04 204.33
181 1 1 2657.86464343 -834.73684290 -1023.17275159 -9.31385500 -0.00186999 0.83D-01 0.97D-04 205.14
182 1 1 2687.65275935 -844.10312841 -1032.53903709 -9.36628551 -0.00186991 0.83D-01 0.97D-04 205.95
183 1 1 2717.60746929 -853.52184499 -1041.95775367 -9.41871658 -0.00186984 0.83D-01 0.97D-04 206.76
184 1 1 2747.72877546 -862.99299319 -1051.42890188 -9.47114820 -0.00186976 0.83D-01 0.97D-04 207.58
185 1 1 2778.01667995 -872.51657354 -1060.95248223 -9.52358035 -0.00186969 0.83D-01 0.97D-04 208.39
186 1 1 2808.47118480 -882.09258655 -1070.52849524 -9.57601301 -0.00186962 0.83D-01 0.97D-04 209.20
187 1 1 2839.09229200 -891.72103272 -1080.15694141 -9.62844617 -0.00186956 0.83D-01 0.97D-04 210.01
188 1 1 2869.88000346 -901.40191253 -1089.83782122 -9.68087981 -0.00186949 0.83D-01 0.97D-04 210.82
189 1 1 2900.83432101 -911.13522643 -1099.57113512 -9.73331391 -0.00186943 0.83D-01 0.97D-04 211.64
190 1 1 2931.95524646 -920.92097489 -1109.35688357 -9.78574845 -0.00186937 0.83D-01 0.97D-04 212.44
191 1 1 2963.24278153 -930.75915832 -1119.19506701 -9.83818343 -0.00186932 0.83D-01 0.97D-04 213.26
192 1 1 2994.69692790 -940.64977715 -1129.08568584 -9.89061883 -0.00186926 0.83D-01 0.97D-04 214.07
193 1 1 3026.31768718 -950.59283179 -1139.02874048 -9.94305464 -0.00186921 0.83D-01 0.97D-04 214.88
194 1 1 3058.10506094 -960.58832263 -1149.02423132 -9.99549084 -0.00186916 0.83D-01 0.97D-04 215.69
195 1 1 3090.05905069 -970.63625004 -1159.07215873 -10.04792741 -0.00186911 0.83D-01 0.97D-04 216.50
196 1 1 3122.17965791 -980.73661440 -1169.17252309 -10.10036436 -0.00186906 0.83D-01 0.97D-04 217.31
197 1 1 3154.46688399 -990.88941606 -1179.32532475 -10.15280166 -0.00186902 0.83D-01 0.97D-04 218.12
198 1 1 3186.92073033 -1001.09465536 -1189.53056405 -10.20523930 -0.00186898 0.83D-01 0.97D-04 218.93
199 1 1 3219.54119823 -1011.35233263 -1199.78824132 -10.25767727 -0.00186893 0.83D-01 0.97D-04 219.74
200 1 1 3252.32828898 -1021.66244820 -1210.09835689 -10.31011557 -0.00186889 0.83D-01 0.97D-04 220.55
Energies without level shift correction:
200 1 1 3252.32828898 -208.83037596 -397.26628465
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I 0.00000000 0.00000000
Space S -208.38148603 3247.48280952
Space P -0.44888993 3.84547946
? Error
? ?RS2F12 HAS NOT CONVERGED IN MAX ITERATIONS
? The problem occurs in rs2f12.f90
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