problem in MULTI calculation

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behnam nikoobakht

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Dec 25, 2021, 2:54:17 AM12/25/21

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Dear all,

I am computing the excitation energy using the rs2 method. For a reason, the calculation

stops after the MULTI section without any error message. I increased the amount of memory and the same issue was observed again. Any help would be appreciated.

Best regards,

Behnam

Primary working directories : /scratch/behnam/molpro/175096/molpro.cQTf6b3ydZ
Secondary working directories : /scratch/behnam/molpro/175096/molpro.cQTf6b3ydZ
Wavefunction directory : /home/behnam/wfu/
Main file repository : /scratch/behnam/molpro/175096/molpro.cQTf6b3ydZ/

id : tcheid

Nodes nprocs
node16.service 8

Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf

Variables initialized (934), CPU time= 0.06 sec
***,CH2OO
gprint,basis
basis=aug-cc-pVDZ
symmetry, nosym
geometry={
angstrom
c
c 1 cc2
c 2 cc3 1 ccc3
o 3 oc4 2 occ4 1 dih4
o 4 oo5 3 ooc5 2 dih5
c 3 cc6 2 ccc6 1 dih6
h 1 hc7 2 hcc7 3 dih7
h 1 hc8 2 hcc8 3 dih8
h 2 hc9 3 hcc9 6 dih9
h 6 hc10 3 hcc10 2 dih10
h 6 hc11 3 hcc11 2 dih11
h 6 hc12 3 hcc12 2 dih12
}
cc2=1.340143
cc3=1.436321
ccc3=124.945
oc4=1.292537
occ4=113.765
dih4=180.000
oo5=2.845645
ooc5=117.606
dih5=180.000
cc6=1.471119
ccc6=128.152
dih6=0.000
hc7=1.079278
hcc7=122.336
dih7=0.000
hc8=1.078730
hcc8=120.540
dih8=180.000
hc9=1.082018
hcc9=114.811
dih9=180.000
hc10=1.083534
hcc10=112.129
dih10=0.000
hc11=1.091503
hcc11=108.689
dih11=123.062
hc12=1.091503
hcc12=108.689
dih12=-123.062
!
hf
wf,46,1,0
orbprint,50

{multi;occ,27
closed,17
wf,46,1,0;state,6;
natorb,ci,print;
thresh,0.03
orbprint,20}

{rs2c,shift=0.3,IPEA=0.3
wf,46,1,0
state,7,1,2,3,4,5,6,7
maxiter,10000,10000}
Commands initialized (763), CPU time= 0.03 sec, 617 directives.
Default parameters read. Elapsed time= 0.15 sec

Checking input...
Passed
1

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

**********************************************************************************************************************************
LABEL * CH2OO
64 bit mpp version DATE: 24-Dec-21 TIME: 16:32:55
**********************************************************************************************************************************

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

Variable memory set to 9000000000 words, buffer space

SETTING BASIS = AUG-CC-PVDZ
ZSYMEL=NOSYM

SETTING CC2 = 1.34014300
SETTING CC3 = 1.43632100
SETTING CCC3 = 124.94500000
SETTING OC4 = 1.29253700
SETTING OCC4 = 113.76500000
SETTING DIH4 = 180.00000000
SETTING OO5 = 2.84564500
SETTING OOC5 = 117.60600000
SETTING DIH5 = 180.00000000
SETTING CC6 = 1.47111900
SETTING CCC6 = 128.15200000
SETTING DIH6 = 0.00000000D+00
SETTING HC7 = 1.07927800
SETTING HCC7 = 122.33600000
SETTING DIH7 = 0.00000000D+00
SETTING HC8 = 1.07873000
SETTING HCC8 = 120.54000000
SETTING DIH8 = 180.00000000
SETTING HC9 = 1.08201800
SETTING HCC9 = 114.81100000
SETTING DIH9 = 180.00000000
SETTING HC10 = 1.08353400
SETTING HCC10 = 112.12900000
SETTING DIH10 = 0.00000000D+00
SETTING HC11 = 1.09150300
SETTING HCC11 = 108.68900000
SETTING DIH11 = 123.06200000
SETTING HC12 = 1.09150300
SETTING HCC12 = 108.68900000
SETTING DIH12 = -123.06200000

Recomputing integrals since basis changed

Using spherical harmonics

Library entry C S aug-cc-pVDZ selected for orbital group 1
Library entry C P aug-cc-pVDZ selected for orbital group 1
Library entry C D aug-cc-pVDZ selected for orbital group 1
Library entry O S aug-cc-pVDZ selected for orbital group 2
Library entry O P aug-cc-pVDZ selected for orbital group 2
Library entry O D aug-cc-pVDZ selected for orbital group 2
Library entry H S aug-cc-pVDZ selected for orbital group 4
Library entry H P aug-cc-pVDZ selected for orbital group 4

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
Rotational constants: 1.2998787 1.5056269 8.9994691 GHz (calculated with average atomic masses)

Point group C1

ATOMIC COORDINATES

NR ATOM CHARGE X Y Z

1 C 6.00 -0.000000000 0.252206251 -5.227773940
2 C 6.00 -0.000000000 -1.108712761 -3.092013632
3 C 6.00 -0.000000000 -0.067848086 -0.585268372
4 O 8.00 -0.000000000 -1.754910525 1.181034702
5 O 8.00 0.000000000 -0.030064197 6.274393181
6 C 6.00 -0.000000000 2.609722445 0.162450030
7 H 1.00 -0.000000000 2.291737155 -5.221739366
8 H 1.00 0.000000000 -0.671811800 -7.044829324
9 H 1.00 0.000000000 -3.151837849 -3.172699900
10 H 1.00 -0.000000000 3.862765770 -1.456956203
11 H 1.00 -1.637511150 2.959606265 1.366870832
12 H 1.00 1.637511150 2.959606265 1.366870832

Bond lengths in Bohr (Angstrom)

1-2 2.532503238 1-7 2.039539832 1-8 2.038504262 2-3 2.714253317 2-9 2.044717682
( 1.340143000) ( 1.079278000) ( 1.078730000) ( 1.436321000) ( 1.082018000)

3- 4 2.442540936 3- 6 2.780012007 6-10 2.047582507 6-11 2.062641734 6-12 2.062641734
( 1.292537000) ( 1.471119000) ( 1.083534000) ( 1.091503000) ( 1.091503000)

Bond angles

1-2-3 124.94500000 1-2-9 120.24400000 2-1-7 122.33600000 2-1-8 120.54000000

2- 3- 4 113.76500000 2- 3- 6 128.15200000 3- 2- 9 114.81100000 3- 6-10 112.12900000

3- 6-11 108.68900000 3- 6-12 108.68900000 4- 3- 6 118.08300000 7- 1- 8 117.12400000

10- 6-11 110.97799145 10- 6-12 110.97799145 11- 6-12 105.10112350

BASIS DATA

Nr Sym Nuc Type Exponents Contraction coefficients

1.1 A 1 1s 6665.000000 0.000692 -0.000146 0.000000
2.1 A 1000.000000 0.005329 -0.001154 0.000000
3.1 A 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
4.1 A 1 1s 0.046900 1.000000
5.1 A 1 2px 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
6.1 A 1 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
7.1 A 1 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
8.1 A 1 2px 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
9.1 A 1 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
10.1 A 1 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
11.1 A 1 2px 0.040410 1.000000
12.1 A 1 2py 0.040410 1.000000
13.1 A 1 2pz 0.040410 1.000000
14.1 A 1 3d0 0.550000 1.000000
15.1 A 1 3d2- 0.550000 1.000000
16.1 A 1 3d1+ 0.550000 1.000000
17.1 A 1 3d2+ 0.550000 1.000000
18.1 A 1 3d1- 0.550000 1.000000
19.1 A 1 3d0 0.151000 1.000000
20.1 A 1 3d2- 0.151000 1.000000
21.1 A 1 3d1+ 0.151000 1.000000
22.1 A 1 3d2+ 0.151000 1.000000
23.1 A 1 3d1- 0.151000 1.000000
24.1 A 2 1s 6665.000000 0.000692 -0.000146 0.000000
25.1 A 1000.000000 0.005329 -0.001154 0.000000
26.1 A 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
27.1 A 2 1s 0.046900 1.000000
28.1 A 2 2px 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
29.1 A 2 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
30.1 A 2 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
31.1 A 2 2px 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
32.1 A 2 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
33.1 A 2 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
34.1 A 2 2px 0.040410 1.000000
35.1 A 2 2py 0.040410 1.000000
36.1 A 2 2pz 0.040410 1.000000
37.1 A 2 3d0 0.550000 1.000000
38.1 A 2 3d2- 0.550000 1.000000
39.1 A 2 3d1+ 0.550000 1.000000
40.1 A 2 3d2+ 0.550000 1.000000
41.1 A 2 3d1- 0.550000 1.000000
42.1 A 2 3d0 0.151000 1.000000
43.1 A 2 3d2- 0.151000 1.000000
44.1 A 2 3d1+ 0.151000 1.000000
45.1 A 2 3d2+ 0.151000 1.000000
46.1 A 2 3d1- 0.151000 1.000000
47.1 A 3 1s 6665.000000 0.000692 -0.000146 0.000000
48.1 A 1000.000000 0.005329 -0.001154 0.000000
49.1 A 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
50.1 A 3 1s 0.046900 1.000000
51.1 A 3 2px 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
52.1 A 3 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
53.1 A 3 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
54.1 A 3 2px 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
55.1 A 3 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
56.1 A 3 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
57.1 A 3 2px 0.040410 1.000000
58.1 A 3 2py 0.040410 1.000000
59.1 A 3 2pz 0.040410 1.000000
60.1 A 3 3d0 0.550000 1.000000
61.1 A 3 3d2- 0.550000 1.000000
62.1 A 3 3d1+ 0.550000 1.000000
63.1 A 3 3d2+ 0.550000 1.000000
64.1 A 3 3d1- 0.550000 1.000000
65.1 A 3 3d0 0.151000 1.000000
66.1 A 3 3d2- 0.151000 1.000000
67.1 A 3 3d1+ 0.151000 1.000000
68.1 A 3 3d2+ 0.151000 1.000000
69.1 A 3 3d1- 0.151000 1.000000
70.1 A 4 1s 11720.000000 0.000710 -0.000160 0.000000
71.1 A 1759.000000 0.005470 -0.001263 0.000000
72.1 A 400.800000 0.027837 -0.006267 0.000000
113.700000 0.104800 -0.025716 0.000000
37.030000 0.283062 -0.070924 0.000000
13.270000 0.448719 -0.165411 0.000000
5.025000 0.270952 -0.116955 0.000000
1.013000 0.015458 0.557368 0.000000
0.302300 -0.002585 0.572759 1.000000
73.1 A 4 1s 0.078960 1.000000
74.1 A 4 2px 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
75.1 A 4 2py 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
76.1 A 4 2pz 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
77.1 A 4 2px 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
78.1 A 4 2py 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
79.1 A 4 2pz 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
80.1 A 4 2px 0.068560 1.000000
81.1 A 4 2py 0.068560 1.000000
82.1 A 4 2pz 0.068560 1.000000
83.1 A 4 3d0 1.185000 1.000000
84.1 A 4 3d2- 1.185000 1.000000
85.1 A 4 3d1+ 1.185000 1.000000
86.1 A 4 3d2+ 1.185000 1.000000
87.1 A 4 3d1- 1.185000 1.000000
88.1 A 4 3d0 0.332000 1.000000
89.1 A 4 3d2- 0.332000 1.000000
90.1 A 4 3d1+ 0.332000 1.000000
91.1 A 4 3d2+ 0.332000 1.000000
92.1 A 4 3d1- 0.332000 1.000000
93.1 A 5 1s 11720.000000 0.000710 -0.000160 0.000000
94.1 A 1759.000000 0.005470 -0.001263 0.000000
95.1 A 400.800000 0.027837 -0.006267 0.000000
113.700000 0.104800 -0.025716 0.000000
37.030000 0.283062 -0.070924 0.000000
13.270000 0.448719 -0.165411 0.000000
5.025000 0.270952 -0.116955 0.000000
1.013000 0.015458 0.557368 0.000000
0.302300 -0.002585 0.572759 1.000000
96.1 A 5 1s 0.078960 1.000000
97.1 A 5 2px 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
98.1 A 5 2py 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
99.1 A 5 2pz 17.700000 0.043018
3.854000 0.228913
1.046000 0.508728
0.275300 0.460531
100.1 A 5 2px 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
101.1 A 5 2py 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
102.1 A 5 2pz 17.700000 0.000000
3.854000 0.000000
1.046000 0.000000
0.275300 1.000000
103.1 A 5 2px 0.068560 1.000000
104.1 A 5 2py 0.068560 1.000000
105.1 A 5 2pz 0.068560 1.000000
106.1 A 5 3d0 1.185000 1.000000
107.1 A 5 3d2- 1.185000 1.000000
108.1 A 5 3d1+ 1.185000 1.000000
109.1 A 5 3d2+ 1.185000 1.000000
110.1 A 5 3d1- 1.185000 1.000000
111.1 A 5 3d0 0.332000 1.000000
112.1 A 5 3d2- 0.332000 1.000000
113.1 A 5 3d1+ 0.332000 1.000000
114.1 A 5 3d2+ 0.332000 1.000000
115.1 A 5 3d1- 0.332000 1.000000
116.1 A 6 1s 6665.000000 0.000692 -0.000146 0.000000
117.1 A 1000.000000 0.005329 -0.001154 0.000000
118.1 A 228.000000 0.027077 -0.005725 0.000000
64.710000 0.101718 -0.023312 0.000000
21.060000 0.274740 -0.063955 0.000000
7.495000 0.448564 -0.149981 0.000000
2.797000 0.285074 -0.127262 0.000000
0.521500 0.015204 0.544529 0.000000
0.159600 -0.003191 0.580496 1.000000
119.1 A 6 1s 0.046900 1.000000
120.1 A 6 2px 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
121.1 A 6 2py 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
122.1 A 6 2pz 9.439000 0.038109
2.002000 0.209480
0.545600 0.508557
0.151700 0.468842
123.1 A 6 2px 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
124.1 A 6 2py 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
125.1 A 6 2pz 9.439000 0.000000
2.002000 0.000000
0.545600 0.000000
0.151700 1.000000
126.1 A 6 2px 0.040410 1.000000
127.1 A 6 2py 0.040410 1.000000
128.1 A 6 2pz 0.040410 1.000000
129.1 A 6 3d0 0.550000 1.000000
130.1 A 6 3d2- 0.550000 1.000000
131.1 A 6 3d1+ 0.550000 1.000000
132.1 A 6 3d2+ 0.550000 1.000000
133.1 A 6 3d1- 0.550000 1.000000
134.1 A 6 3d0 0.151000 1.000000
135.1 A 6 3d2- 0.151000 1.000000
136.1 A 6 3d1+ 0.151000 1.000000
137.1 A 6 3d2+ 0.151000 1.000000
138.1 A 6 3d1- 0.151000 1.000000
139.1 A 7 1s 13.010000 0.019685 0.000000
140.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
141.1 A 7 1s 0.029740 1.000000
142.1 A 7 2px 0.727000 1.000000
143.1 A 7 2py 0.727000 1.000000
144.1 A 7 2pz 0.727000 1.000000
145.1 A 7 2px 0.141000 1.000000
146.1 A 7 2py 0.141000 1.000000
147.1 A 7 2pz 0.141000 1.000000
148.1 A 8 1s 13.010000 0.019685 0.000000
149.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
150.1 A 8 1s 0.029740 1.000000
151.1 A 8 2px 0.727000 1.000000
152.1 A 8 2py 0.727000 1.000000
153.1 A 8 2pz 0.727000 1.000000
154.1 A 8 2px 0.141000 1.000000
155.1 A 8 2py 0.141000 1.000000
156.1 A 8 2pz 0.141000 1.000000
157.1 A 9 1s 13.010000 0.019685 0.000000
158.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
159.1 A 9 1s 0.029740 1.000000
160.1 A 9 2px 0.727000 1.000000
161.1 A 9 2py 0.727000 1.000000
162.1 A 9 2pz 0.727000 1.000000
163.1 A 9 2px 0.141000 1.000000
164.1 A 9 2py 0.141000 1.000000
165.1 A 9 2pz 0.141000 1.000000
166.1 A 10 1s 13.010000 0.019685 0.000000
167.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
168.1 A 10 1s 0.029740 1.000000
169.1 A 10 2px 0.727000 1.000000
170.1 A 10 2py 0.727000 1.000000
171.1 A 10 2pz 0.727000 1.000000
172.1 A 10 2px 0.141000 1.000000
173.1 A 10 2py 0.141000 1.000000
174.1 A 10 2pz 0.141000 1.000000
175.1 A 11 1s 13.010000 0.019685 0.000000
176.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
177.1 A 11 1s 0.029740 1.000000
178.1 A 11 2px 0.727000 1.000000
179.1 A 11 2py 0.727000 1.000000
180.1 A 11 2pz 0.727000 1.000000
181.1 A 11 2px 0.141000 1.000000
182.1 A 11 2py 0.141000 1.000000
183.1 A 11 2pz 0.141000 1.000000
184.1 A 12 1s 13.010000 0.019685 0.000000
185.1 A 1.962000 0.137977 0.000000
0.444600 0.478148 0.000000
0.122000 0.501240 1.000000
186.1 A 12 1s 0.029740 1.000000
187.1 A 12 2px 0.727000 1.000000
188.1 A 12 2py 0.727000 1.000000
189.1 A 12 2pz 0.727000 1.000000
190.1 A 12 2px 0.141000 1.000000
191.1 A 12 2py 0.141000 1.000000
192.1 A 12 2pz 0.141000 1.000000

NUCLEAR CHARGE: 46
NUMBER OF PRIMITIVE AOS: 288
NUMBER OF SYMMETRY AOS: 276
NUMBER OF CONTRACTIONS: 192 ( 192A )
NUMBER OF CORE ORBITALS: 6 ( 6A )
NUMBER OF VALENCE ORBITALS: 30 ( 30A )

NUCLEAR REPULSION ENERGY 201.16515005

Eigenvalues of metric

1 0.173E-04 0.262E-04 0.382E-04 0.782E-04 0.877E-04 0.130E-03 0.202E-03 0.280E-03

Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12

587.989 MB (compressed) written to integral file ( 38.4%)

Node minimum: 68.682 MB, node maximum: 79.167 MB

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 21464688. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15992000 RECORD LENGTH: 524288

Memory used in sort: 16.55 MW

SORT1 READ 191331415. AND WROTE 13859558. INTEGRALS IN 41 RECORDS. CPU TIME: 2.15 SEC, REAL TIME: 2.24 SEC
SORT2 READ 110584230. AND WROTE 171652656. INTEGRALS IN 2168 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.30 SEC

Node minimum: 21448476. Node maximum: 21464688. integrals

OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.52 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER

PROGRAMS * TOTAL INT
CPU TIMES * 4.04 3.86
REAL TIME * 6.12 SEC
DISK USED * 32.01 MB (local), 2.17 GB (total)
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************

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

NUMBER OF ELECTRONS: 23+ 23- 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: 36

Molecular orbital dump at record 2100.2

Initial occupancy: 23

ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -304.04612317 611.524510 -0.00000 0.91178 -8.08406 0 start
2 0.000D+00 0.738D-02 -303.22355525 623.996901 -0.00000 1.75007 6.95190 1 diag
3 0.208D-01 0.152D-01 -304.43976279 616.099103 -0.00000 1.30826 -2.86971 2 diag
4 0.147D-01 0.201D-02 -304.48416969 616.179848 -0.00000 1.16531 -1.77978 3 diag
5 0.438D-02 0.978D-03 -304.49345700 616.325036 -0.00000 1.19394 -1.66008 4 diag
6 0.269D-02 0.438D-03 -304.49561834 616.072480 -0.00000 1.10032 -1.46887 5 diag
7 0.135D-02 0.203D-03 -304.49581609 616.162001 0.00000 1.11358 -1.46378 6 diag
8 0.377D-03 0.869D-04 -304.49593207 616.155115 -0.00000 1.10059 -1.43105 7 diag
9 0.315D-03 0.438D-04 -304.49596138 616.137070 -0.00000 1.09410 -1.41207 8 diag
10 0.159D-03 0.216D-04 -304.49596988 616.142357 -0.00000 1.09322 -1.40773 9 orth
11 0.624D-04 0.150D-04 -304.49597686 616.141583 -0.00000 1.09288 -1.40727 9 diag
12 0.414D-04 0.134D-04 -304.49598386 616.139862 -0.00000 1.09257 -1.40652 9 diag
13 0.382D-04 0.131D-04 -304.49599524 616.141880 0.00000 1.09284 -1.40660 9 diag
14 0.625D-04 0.127D-04 -304.49605882 616.143965 -0.00000 1.09436 -1.40579 9 diag
15 0.390D-03 0.107D-04 -304.49617511 616.168931 -0.00000 1.09881 -1.40297 9 diag
16 0.121D-02 0.167D-04 -304.49617567 616.170716 -0.00000 1.09889 -1.40291 9 diag
17 0.175D-04 0.185D-04 -304.49618483 616.164300 -0.00000 1.09905 -1.40253 9 diag
18 0.192D-03 0.823D-05 -304.49619264 616.171177 0.00000 1.10025 -1.40117 9 diag
19 0.389D-03 0.981D-05 -304.49619340 616.164117 0.00000 1.10002 -1.40104 9 fixocc
20 0.679D-04 0.395D-06 -304.49619344 616.165013 -0.00000 1.10015 -1.40096 9 orth
21 0.268D-04 0.605D-06 -304.49619344 616.164652 0.00000 1.10013 -1.40093 9 diag
22 0.320D-05 0.134D-06 -304.49619344 616.164554 0.00000 1.10013 -1.40094 0 orth

Final occupancy: 23

!RHF STATE 1.1 Energy -304.496193438885
Nuclear energy 201.16515005
One-electron energy -813.74362027
Two-electron energy 308.08227679
Virial quotient -1.00147009
!RHF STATE 1.1 Dipole moment 0.00000000 1.10013277 -1.40093614
Dipole moment /Debye 0.00000000 2.79607545 -3.56059127

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

Orbital Occupation Energy Coefficients
1.1 2.00000 -20.69220 5 1s 1.00039
2.1 2.00000 -20.55435 4 1s 1.00142
3.1 2.00000 -11.35006 3 1s 1.00341
4.1 2.00000 -11.27928 1 1s 1.00209
5.1 2.00000 -11.26229 2 1s 1.00231
6.1 2.00000 -11.24910 6 1s 1.00351
7.1 2.00000 -1.34981 3 1s 0.43401 4 1s 0.76552
8.1 2.00000 -1.23779 5 1s 1.01892
9.1 2.00000 -1.09861 1 1s 0.49318 2 1s 0.56866
10.1 2.00000 -1.01789 1 1s -0.28502 3 2py 0.25492 6 1s 0.66124 6 1s -0.36888 10 1s 0.25273
11 1s 0.25477 12 1s 0.25477
11.1 2.00000 -0.88200 1 1s -0.49115 1 1s 0.39219 2 1s 0.32365 2 1s -0.29309 2 2pz 0.32608
2 2pz -0.29464 3 1s 0.34971 3 2pz -0.27035 7 1s -0.27365 8 1s -0.30192
12.1 2.00000 -0.74348 1 2py 0.29684 2 1s -0.29436 2 1s 0.47598 2 2py 0.26758 3 1s 0.42637
3 1s -0.31388 7 1s 0.33582 9 1s -0.39220
13.1 2.00000 -0.67828 1 2py -0.27007 3 2pz 0.34234 4 2py 0.35155 6 2py -0.26886 8 1s 0.31819
10 1s -0.33017
14.1 2.00000 -0.65768 1 2pz 0.46282 2 2py 0.28274 2 2pz -0.35907 3 2py 0.33529 4 2pz 0.29889
6 2py -0.26705 8 1s -0.31759
15.1 2.00000 -0.60547 3 2px 0.29502 4 2px 0.25421 6 2px 0.56081 11 1s -0.44891 12 1s 0.44891
16.1 2.00000 -0.59629 1 2pz 0.31104 3 1s -0.26751 3 2py -0.32295 6 2pz 0.44442 7 1s 0.26305
8 1s -0.36984 10 1s -0.26692 11 1s 0.27576 12 1s 0.27576
17.1 2.00000 -0.55986 3 2pz -0.25153 4 2py -0.25891 4 2pz 0.34197 5 2py 0.51808 10 1s -0.36237
18.1 2.00000 -0.55627 5 2px 0.98581
19.1 2.00000 -0.55482 5 2py 0.72595 5 2pz -0.30062 10 1s 0.27680
20.1 2.00000 -0.54689 1 1s -0.33017 1 2py -0.33013 2 1s 0.31859 2 2py 0.42425 3 2pz -0.29456
6 2pz 0.27103 7 1s -0.35572 8 1s 0.29794 9 1s -0.47948
21.1 2.00000 -0.49075 2 2px 0.28474 3 2px 0.35246 4 2px 0.54704 6 2px -0.32812 11 1s 0.30222
12 1s -0.30222
22.1 2.00000 -0.43273 2 2pz -0.25901 4 2py -0.59916 4 2pz -0.56669 6 2py -0.28682
23.1 2.00000 -0.39362 1 2px 0.50686 2 2px 0.49822 4 2px -0.43253
24.1 0.00000 0.01068 2 1s 0.77692 2 2py 0.26796 2 2pz 0.38044 3 1s -0.71681 3 2py 0.35996
3 2pz 0.48145 5 2py -0.28586 5 2pz -0.68222 5 2pz -0.37782 9 1s 0.30938
11 1s -0.30855 12 1s -0.30855
25.1 0.00000 0.02945 1 1s -0.51630 1 1s 1.26957 1 2pz 0.31379 1 2py -1.35541 1 2pz 1.31902
2 1s -0.38271 2 1s 0.73788 2 2pz 3.55631 3 1s -0.33788 3 1s -1.82207
3 2pz -0.27328 3 2py 3.04407 3 2pz 1.67827 4 1s 0.29622 6 1s -0.30156
6 1s -5.86557 6 2py -0.50375 6 2py 1.15157 6 2pz 0.49546 7 1s 0.40905
7 1s 2.63933 8 1s 0.59897 8 1s 2.05522 9 1s 0.58076 10 1s 0.73147
10 1s -0.26674 11 1s 0.59819 12 1s 0.59819
26.1 0.00000 0.04075 1 1s 0.28313 1 1s 2.84549 1 2pz 0.43094 1 2pz 2.06071 2 1s 5.42237
2 2pz 0.50638 2 2pz 3.90563 3 1s -3.76980 3 2py 0.54084 3 2pz 0.32849
3 2py 4.32151 3 2pz 4.72064 4 1s 0.25438 4 2pz -0.28380 6 1s -3.27921
6 2py 0.48659 6 2py 2.44866 6 2pz -0.31853 7 1s -0.49801 7 1s 0.46672
8 1s 0.57180 8 1s 3.32894 9 1s -0.29120 9 1s 1.12056 10 1s -0.55588
10 1s -3.66349 11 1s -1.09654 12 1s -1.09654
27.1 0.00000 0.04956 1 1s -0.29862 1 1s -12.41950 1 2py 0.38731 1 2py 3.49838 1 2pz -2.94232
2 1s 6.01137 2 2pz -0.27110 2 2py 4.88701 2 2pz -7.31604 3 1s -2.96432
3 2py -5.72745 3 2pz -2.06604 4 1s 0.95277 4 2py 0.41723 4 2pz -0.44330
6 1s 5.92510 6 2py -2.26102 6 2pz -0.72289 7 1s -6.40654 8 1s 0.70173
8 1s -0.60063 9 1s 0.47249 9 1s 4.49081 10 1s 2.43690 11 1s 1.35473
12 1s 1.35473
28.1 0.00000 0.05133 1 2px -0.30459 1 2px -0.79165 2 2px 0.25258 2 2px 0.43897 3 2px 0.34539
4 2px -0.27759 6 2px 1.00489 11 1s 0.41486 11 1s 2.51722 12 1s -0.41486
12 1s -2.51722
29.1 0.00000 0.06631 1 1s 5.19782 1 2py 0.29978 1 2py 2.43732 1 2pz 3.48567 1 3d0 -0.31645
2 1s -10.22247 2 2pz -0.60768 2 2py -5.26036 2 2pz -1.74130 2 3d0 -0.41919
3 1s 0.41839 3 1s 7.82709 3 2py -0.92250 3 2pz -0.48066 3 2py -2.03387
3 2pz -2.74753 4 1s -0.78459 4 2pz 0.42391 6 1s -0.27377 6 2py -0.47874
6 2pz -0.34669 6 2pz -1.01738 7 1s -1.37041 7 1s -4.08730 8 1s 0.76457
8 1s 6.02726 9 1s -0.61280 9 1s -6.47662 10 1s -1.45207 11 1s 0.59590
11 1s 2.25767 12 1s 0.59590 12 1s 2.25767
30.1 0.00000 0.06856 1 2px 0.28737 1 2px 0.39799 2 2px -0.39252 3 2px -0.34768 4 2px 0.27631
6 2px 0.34430 6 2px 1.71256 11 1s 0.59915 11 1s 3.83530 12 1s -0.59915
12 1s -3.83530
31.1 0.00000 0.07502 1 1s -2.13751 1 2py 0.44490 1 2py 3.91849 2 1s -2.62374 2 2pz -0.53796
2 2py -1.17524 2 2pz -4.57320 3 1s 0.34084 3 1s 7.97941 3 2py -0.39715
3 2py -1.33046 3 2pz -2.84932 4 1s -0.91583 4 2py -0.46000 6 1s -1.27865
6 2py -0.42717 6 2pz 0.44014 6 2py -2.16056 6 2pz 3.87108 7 1s -0.99791
7 1s -9.83534 7 2py 0.25923 8 1s 0.49187 8 1s 3.55375 9 1s -0.68090
10 1s 1.32109 10 1s 12.52484 10 2pz 0.30645 11 1s -0.38239 11 1s -3.43694
12 1s -0.38239 12 1s -3.43694
32.1 0.00000 0.11070 1 1s -0.64308 1 1s 3.92920 1 2py 0.45559 1 2pz -0.61211 1 2py -0.72267
1 2pz -0.25200 2 1s -0.70017 2 1s 3.01843 2 2pz -1.18365 2 2py -2.51169
2 2pz 4.22936 2 3d1- -0.41525 3 1s 0.68558 3 1s 20.35637 3 2py -0.71729
3 2pz -0.78672 3 2py 12.34527 3 2pz 5.72522 3 3d0 0.54674 4 1s -1.21181
4 2py -0.90799 4 2pz 0.25304 6 1s -23.89954 6 2py -0.58725 6 2pz -0.27023
6 2py 9.51694 7 1s -0.58809 7 1s 5.96275 8 1s -2.60885 9 1s 3.00756
10 1s 1.12284 10 1s -9.63980 11 1s 0.96885 11 1s 0.39980 12 1s 0.96885
12 1s 0.39980
33.1 0.00000 0.11629 1 2px -1.69842 2 2px 1.15381 3 2px -0.26315 3 2px -0.66744 6 2px -0.25910
6 2px -0.58930 11 1s -0.58468 11 1s -1.42557 12 1s 0.58468 12 1s 1.42557
34.1 0.00000 0.12556 1 1s -12.40733 1 2py 0.25250 1 2pz 0.43862 1 2py 3.59211 1 2pz -4.67069
2 1s 0.64722 2 1s 34.02301 2 2py -0.75200 2 2pz 0.74787 2 2py 6.89566
2 2pz 2.48298 2 3d0 0.42712 3 1s -0.50205 3 1s -24.75669 3 2py 0.58504
3 2py 0.29317 3 2pz 8.23537 3 3d1- -0.54668 4 2pz -0.43705 5 1s -0.55151
5 2pz 0.42369 6 1s 3.06457 6 2py -1.21798 6 2pz -0.86903 7 1s -6.98576
8 1s 0.78814 8 1s 1.66343 9 1s -1.12405 9 1s 4.05378 9 2py -0.29157
10 1s 5.11626 11 1s -1.66566 12 1s -1.66566
35.1 0.00000 0.13396 1 2px -0.56153 2 2px 1.48769 3 2px 0.99473 6 2px -0.63797 6 2px -2.49974
11 1s -1.07308 11 1s -1.18546 12 1s 1.07308 12 1s 1.18546
36.1 0.00000 0.14575 1 1s 0.32717 1 1s 32.15239 1 2py -0.25064 1 2pz 0.92825 1 2py -8.82324
1 2pz 10.74905 2 1s -1.05399 2 1s -10.24676 2 2py -0.46320 2 2pz 1.06214
2 2py -7.30452 2 2pz 22.62867 3 1s -0.63914 3 1s -0.95849 3 2py 19.40779
3 2pz 10.76198 3 3d2+ 0.28301 3 3d1- -0.45147 4 2py -0.55909 6 1s -0.51398
6 1s -27.20845 6 2py -0.77264 6 2py 8.63220 6 2pz 1.31547 7 1s 11.72116
8 1s 0.44901 8 1s 5.35717 9 1s 0.59813 9 1s -1.83725 10 1s 1.26205
10 1s -7.91080 11 1s 1.18154 11 1s -1.77577 12 1s 1.18154 12 1s -1.77577
37.1 0.00000 0.15482 1 2px -1.87966 2 2px 4.78292 3 2px -6.17320 4 2px 0.96603 6 2px 0.52536
6 2px 4.70314 6 3d2- 0.30952 11 1s 1.17016 11 1s 2.44849 12 1s -1.17016
12 1s -2.44849
38.1 0.00000 0.15516 1 1s 1.15922 1 1s -1.00571 1 2py -0.85765 1 2pz 0.54417 1 2py 2.29275
1 2pz 0.56732 1 3d1- -0.35563 2 1s -1.40577 2 1s 13.85734 2 2py -0.96825
2 2py -4.16964 2 2pz -0.46169 2 3d0 -0.66310 2 3d2+ -0.36480 2 3d1- 0.28819
3 1s 0.25845 3 2py -1.02079 3 2pz -0.53793 3 2py 9.61179 3 2pz 9.22983
3 3d1- 0.31600 4 2py -0.95972 4 2pz -0.94106 5 1s -0.27961 5 2pz 0.30744
6 1s 0.39483 6 1s -9.54234 6 2py -0.63929 6 2pz -0.73145 6 2py 1.04351
6 2pz -2.88496 7 1s 0.37196 7 1s -1.04962 8 1s 0.36472 8 1s 0.89259
9 1s -2.58378 9 1s -0.69045 9 2py -0.43197 10 1s -0.50934 10 1s -1.71999
11 1s 0.50630 12 1s 0.50630
39.1 0.00000 0.16030 1 1s -2.18212 1 1s 8.70907 1 2py 1.19555 1 2pz -1.76931 1 2py -2.60335
1 2pz -2.66994 1 3d1- 0.40336 2 1s 12.70619 2 2pz -2.98105 2 2py -0.34757
2 2pz 13.28280 2 3d1- -1.15410 3 1s 1.37042 3 1s -11.13627 3 2py -0.57384
3 2pz -1.77925 3 2py 13.55956 3 2pz 4.63822 3 3d0 0.60798 3 3d2+ 0.41147
3 3d1- 0.59544 4 1s 0.28266 4 1s 3.32936 4 2pz -0.63092 5 2pz -0.64352
6 1s 0.56188 6 1s -13.29143 6 2py -0.34154 6 2pz -0.96080 6 2py 2.90290
6 2pz -2.03288 7 1s -1.45390 7 1s 1.01158 7 2py 0.37486 8 1s -1.32102
8 1s -1.37574 9 1s 3.93218 9 2pz -0.43893 10 1s -0.72856 10 1s -3.62673
11 1s 1.03279 11 1s 0.43952 12 1s 1.03279 12 1s 0.43952
40.1 0.00000 0.16199 1 1s -1.56872 1 1s -15.41348 1 2pz 0.37848 1 2py 1.16651 1 2pz -4.45071
1 3d2+ 0.30176 2 1s -1.54024 2 1s 9.40243 2 2py -0.44881 2 2pz -0.93601
2 2py 4.65697 2 2pz -3.86626 3 1s -1.27697 3 1s -8.95884 3 2py -1.30624
3 2pz -1.56214 3 2py -2.22125 3 2pz -3.04055 3 3d0 0.54008 3 3d2+ 0.48174
4 1s 2.81373 4 2pz -0.50893 6 1s 0.29709 6 1s -0.43872 6 1s -0.29146
6 2py -2.07051 6 2pz -0.47075 6 2py -4.69457 6 2pz 0.61266 6 3d0 -0.26512
6 3d2+ -0.28555 6 3d1- 0.37159 7 1s 2.15493 7 1s -2.47098 7 2py -0.47799
8 1s 1.19226 8 1s -1.67548 8 2pz 0.32430 9 1s 0.58888 9 1s 3.54215
10 1s 2.71588 10 1s 6.17315 10 2py -0.35266 10 2pz 0.55932 11 1s 1.48020
11 1s 1.07035 11 2px 0.30887 12 1s 1.48020 12 1s 1.07035 12 2px -0.30887
41.1 0.00000 0.16642 1 1s -18.37029 1 2py 1.09851 1 2pz 0.89165 1 2py 5.68286 2 1s 9.64621
2 2pz 0.31294 2 2py 8.38449 2 2pz -11.59192 2 3d0 0.47356 2 3d2+ 0.25973
3 1s -2.54217 3 2py 1.46451 3 2pz 0.52657 3 2py -7.36843 3 2pz 0.52702
3 3d1- 0.28248 4 1s 1.98375 4 2py 0.42461 4 2pz -1.24516 6 1s -0.50851
6 1s 7.25762 6 2py 1.14463 6 3d0 0.37214 7 1s -1.52586 7 1s -5.23580
7 2py 0.43088 8 1s 2.41089 8 1s 1.99412 8 2py 0.27677 8 2pz 0.47777
9 1s 1.21479 9 1s 5.15726 10 1s -0.83675 10 1s -0.49702 11 1s -0.39180
11 1s 0.31055 12 1s -0.39180 12 1s 0.31055
42.1 0.00000 0.16937 1 2px -0.82514 2 2px -0.63551 3 2px 2.34742 4 2px -0.53781 6 2px 1.20045
6 2px 2.51635 6 3d1+ 0.32300 11 1s 2.39248 11 1s 4.29545 11 2px 0.44535
11 2pz -0.41048 12 1s -2.39248 12 1s -4.29545 12 2px 0.44535 12 2pz 0.41048
43.1 0.00000 0.19101 1 1s 7.21278 1 2py 0.37749 1 2py 5.22610 1 2pz 5.87501 1 3d0 -0.68328
1 3d2+ -0.36919 1 3d1- -0.30549 2 1s -0.49625 2 1s -20.15871 2 2py 0.26624
2 2pz -0.69969 2 2py -8.88418 2 2pz -4.11241 2 3d0 -0.93490 2 3d2+ -0.34685
2 3d1- -0.33269 3 1s 0.45747 3 1s 10.41606 3 2py -1.90512 3 2pz -0.93133
3 2py -6.41984 3 2pz -5.82765 4 1s -1.04521 4 2py 0.68035 4 2pz 0.81292
5 1s 0.30674 5 2pz -0.35232 6 1s 3.48414 6 2py -1.10441 6 2pz -0.78777
6 2py -0.96348 6 2pz -2.94984 6 3d2+ -0.37412 7 1s -2.54357 7 1s -4.79720
7 2py 0.46914 8 1s 2.48391 8 1s 6.93110 8 2py 0.32559 8 2pz 0.46717
9 1s -0.90926 9 1s -7.51448 10 1s -2.31265 11 1s 1.48356 11 1s 3.36274
11 2px 0.25744 12 1s 1.48356 12 1s 3.36274 12 2px -0.25744
44.1 0.00000 0.19815 1 1s -0.60712 1 2py 0.98977 1 2pz -0.93192 1 2py 6.36280 1 3d0 -0.54266
1 3d2+ -0.31272 2 1s 1.19149 2 2py 0.79673 2 2pz -1.64407 2 2py -2.85563
2 2pz -1.43893 2 3d0 -0.60591 2 3d2+ -0.44782 2 3d1- -0.44596 3 1s 1.08727
3 1s -1.40385 3 2py -1.09584 3 2pz -0.77531 3 2py -0.44015 3 2pz -6.33458
3 3d1- 0.64878 4 1s 0.51870 4 2pz 1.09769 5 1s -0.54056 5 2pz 0.84841
6 1s -0.40109 6 1s 2.39953 6 2py -0.76818 6 2pz 0.75213 6 2py -6.23027
6 2pz 7.24060 6 3d0 0.25246 6 3d1- 0.39374 7 1s -3.01423 7 1s -11.28046
7 2py 0.72203 8 1s 1.06988 8 1s 4.46504 9 1s -0.83073 9 1s -1.18010
10 1s 2.72245 10 1s 14.88905 10 2pz 0.72389 11 1s -1.07400 11 1s -3.76852
11 2px -0.30385 12 1s -1.07400 12 1s -3.76852 12 2px 0.30385
45.1 0.00000 0.22303 1 1s -6.26621 1 2pz 0.32080 1 2py 4.30595 1 2pz 1.09477 2 1s -0.43805
2 1s -10.86561 2 2py -1.03706 2 2pz -11.04998 3 1s 27.25559 3 2py -0.57754
3 2pz 0.45377 3 2py -2.95600 3 2pz -1.44489 3 3d0 0.51806 3 3d1- -0.32967
4 1s -5.17037 4 2py -1.61978 4 2pz -0.73796 5 2pz 0.27736 5 2pz -1.09638
6 1s 0.32026 6 1s -6.57570 6 2py -0.77910 6 2pz 0.53436 6 2pz 2.83747
6 3d1- 0.32755 7 1s -0.37677 7 1s -4.14458 8 1s 1.10602 8 1s 1.34872
9 1s 0.52021 9 1s -0.77613 10 1s 1.94415 10 1s 4.34570 10 2pz 0.38695
11 1s -0.36806 11 1s -0.83991 12 1s -0.36806 12 1s -0.83991
46.1 0.00000 0.22463 1 2px 0.30479 1 2px -1.68725 2 2px -0.43988 2 2px 2.38363 3 2px 0.30801
3 2px -1.00154 4 2px -0.33385 5 2px -0.32473 6 2px -0.51349 6 2px -0.81012
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8 2py -0.88675 8 2pz 0.33429 9 1s 1.80643 9 1s 0.57726 9 2pz -0.34596
10 1s -4.57410 10 1s 7.09831 10 2py 0.60907 10 2pz -0.46100 11 1s -6.08218
11 1s -2.24758 11 2px -0.98839 12 1s -6.08218 12 1s -2.24758 12 2px 0.98839
68.1 0.00000 0.47449 1 2px -0.28038 1 3d1+ 0.55667 2 2px -0.35291 2 2px 0.50969 3 2px -0.32502
3 2px 0.48812 3 2px -0.60617 5 2px -0.27882 6 2px -3.21440 6 2px -2.49979
6 3d2- 0.48303 6 3d1+ -1.03114 8 2px 0.40203 11 1s -5.01527 11 1s -2.66613
11 2px -0.55887 11 2py 1.33513 11 2pz 0.71702 12 1s 5.01527 12 1s 2.66613
12 2px -0.55887 12 2py -1.33513 12 2pz -0.71702
69.1 0.00000 0.47891 1 1s 4.13659 1 1s 3.66155 1 2py -1.15688 1 2pz -2.52354 1 2pz -1.57670
1 3d0 -0.35859 2 1s 2.99351 2 1s -10.09514 2 2py 1.62904 2 2py -2.57051
2 2pz -2.35386 2 3d0 -1.00892 2 3d2+ -0.71481 2 3d1- 1.58724 3 1s -0.84143
3 1s 11.17071 3 2py -1.93417 3 2pz 2.08122 3 2py -2.25752 3 2pz -4.49415
3 3d0 -0.85010 3 3d2+ -0.70703 3 3d1- 0.70993 4 1s -3.47373 4 2pz 0.30200
4 2pz 0.99582 5 1s -0.43088 5 1s 0.67522 5 2pz -0.49723 6 1s -0.98863
6 1s 1.07839 6 2py -1.32253 6 2pz 2.15470 6 2py -2.14710 6 2pz 2.54821
6 3d2+ 0.32116 6 3d1- 0.85883 7 1s -1.32617 7 2py 0.36011 7 2pz 0.64935
8 1s -5.11313 8 1s -1.80202 8 2py -0.56290 8 2pz -1.33481 9 1s -1.57534
9 1s -1.57291 9 2py -0.41024 9 2pz 1.36930 10 1s 5.08851 10 1s 4.32177
10 2py -0.50151 10 2pz 1.43061 11 1s -2.45625 11 1s -0.86551 11 2px -0.62143
11 2py 0.47761 12 1s -2.45625 12 1s -0.86551 12 2px 0.62143 12 2py 0.47761
70.1 0.00000 0.48609 1 1s 1.48892 1 1s -3.35704 1 2pz -1.65040 1 2pz -2.05858 1 3d0 -0.39561
1 3d1- 0.75327 2 1s 3.34879 2 1s 21.44056 2 2py 2.72758 2 2pz -0.65564
2 2py 2.52022 2 2pz 3.98786 2 3d0 -0.76271 2 3d2+ -0.82134 2 3d1- 1.30143
3 1s -20.23810 3 2py 1.53804 3 2pz 1.13100 3 2py 2.76132 3 2pz 3.80370
3 3d0 -2.16067 3 3d2+ -1.28669 3 3d1- 2.05227 4 1s 0.41481 4 1s 6.04918
4 2py 0.46543 4 2py 2.30393 4 2pz 2.29470 5 1s 0.55748 5 1s -2.38873
5 2py 0.43121 5 2pz 1.20328 6 1s -2.25860 6 1s 2.86308 6 2py 2.70297
6 2pz -0.68662 6 2pz -1.29535 6 3d0 0.49947 6 3d2+ -0.31896 6 3d1- -0.68710
7 1s -1.10294 7 1s -0.46612 7 2py 0.56440 7 2pz -0.28201 8 1s -2.60834
8 1s -0.66164 8 2pz -0.96473 9 1s -1.02134 9 1s 1.67822 9 2py -0.29705
9 2pz 1.14067 10 1s -3.91897 10 2pz -1.00297 11 1s -0.38770 11 2py 0.39441
12 1s -0.38770 12 2py 0.39441
71.1 0.00000 0.51282 1 2px -0.35538 1 2px -0.87379 1 2px -1.55363 1 3d1+ 0.62809 2 2px 0.67201
2 2px 1.86339 2 3d2- -0.74693 3 2px -1.12252 3 3d2- 0.40166 6 2px 1.68273
6 2px 1.73512 6 3d2- 0.51121 6 3d1+ 0.39183 7 2px 0.65319 8 2px 1.58382
9 2px -1.53688 11 1s 3.12904 11 1s 1.01457 11 2pz -1.14382 12 1s -3.12904
12 1s -1.01457 12 2pz 1.14382
72.1 0.00000 0.52316 1 1s -0.73582 1 1s -12.19567 1 2py -4.36527 1 2pz 1.83116 1 2py 0.66236
1 2pz -1.26404 1 3d0 -0.84984 1 3d2+ -0.56397 1 3d1- -0.77516 2 1s 11.02492
2 2py 1.45391 2 2pz 4.70999 2 2py 5.18498 2 2pz -4.43977 2 3d0 -1.23590
2 3d2+ -0.37357 2 3d1- 0.54612 3 1s 0.84704 3 1s -39.82794 3 2py 4.48866
3 2pz 2.09562 3 2py -11.70494 3 2pz -2.14264 3 3d0 -1.73677 3 3d2+ -0.44892
3 3d1- 0.96035 4 1s 0.41965 4 1s 8.46447 4 2py 0.35238 4 2pz -0.27045
4 2py 2.05026 4 2pz -2.64511 5 1s -0.51223 5 2py -0.34954 6 1s -3.14399
6 1s 34.40122 6 2py 3.55325 6 2pz 3.73127 6 2py -8.59459 6 2pz 1.11945
6 3d0 0.40659 6 3d2+ 1.12761 6 3d1- -0.41777 7 1s 4.96552 7 1s -1.11632
7 2py -2.08898 7 2pz 0.43382 8 1s 2.10503 8 2py 1.36638 9 1s -0.41387
9 1s 0.48231 9 2pz -0.72624 10 1s 1.79630 10 1s 5.13746 10 2py -1.65061
10 2pz 0.39893 11 1s -5.60713 11 1s -0.78847 11 2px -0.60550 12 1s -5.60713
12 1s -0.78847 12 2px 0.60550
73.1 0.00000 0.53261 1 1s -7.74931 1 2py -3.66010 1 2pz 3.52787 1 2py -1.29635 1 2pz -2.80574
1 3d0 2.68891 1 3d2+ 2.09864 1 3d1- -0.40813 2 1s -2.86192 2 1s -6.23067
2 2py -1.37561 2 2pz 4.97520 2 2py 2.05357 2 2pz -1.41724 2 3d0 1.90458
2 3d2+ 1.47596 2 3d1- 2.22289 3 1s -5.33959 3 1s -3.21627 3 2py 1.95688
3 2pz 2.33395 3 2py -6.62081 3 2pz -6.47420 3 3d0 -1.13636 3 3d2+ -0.43412
3 3d1- -1.01919 4 1s -1.05760 4 2py 1.10176 4 2pz 2.15989 5 1s -0.59128
6 1s -3.80131 6 1s 9.34545 6 2py -1.17942 6 2pz 1.59437 6 2py -4.22876
6 2pz 1.20105 6 3d0 -0.26649 6 3d1- -0.54799 7 1s 12.64737 7 2py -3.21074
7 2pz -0.33156 8 1s -1.73543 8 1s -1.10994 8 2py -2.08130 9 1s 4.97341
9 2py 0.77949 9 2pz 0.84081 10 1s 2.90854 10 1s 4.08285 10 2py -0.65513
10 2pz 1.14832 11 2py 0.41578 12 2py 0.41578

HOMO 23.1 -0.393621 = -10.7110eV
LUMO 24.1 0.010680 = 0.2906eV
LUMO-HOMO 0.404300 = 11.0016eV

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.52 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER

2 4 3.68 700 1000 520 2100
GEOM BASIS MCVARS RHF

PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 8.24 4.09 3.86
REAL TIME * 12.13 SEC
DISK USED * 37.94 MB (local), 2.22 GB (total)
SF USED * 0.15 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************

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

Number of closed-shell orbitals: 17 ( 17 )
Number of active orbitals: 10 ( 10 )
Number of external orbitals: 165 ( 165 )

State symmetry 1

Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 6
Number of CSFs: 13860 (44100 determinants, 44100 intermediate states)

Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)

Wavefunction dump at record 2140.2

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

Weight factors for state symmetry 1: 0.16667 0.16667 0.16667 0.16667 0.16667 0.16667

Number of orbital rotations: 4625 ( 170 Core/Active 2805 Core/Virtual 0 Active/Active 1650 Active/Virtual)
Total number of variables: 269225

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

1 118 45 0 -304.36034238 -304.53826734 -0.17792496 0.26132294 0.00102806 0.00343240 0.17D+01 17.53
? Warning
? No accurate parameter found! (Right and left value are equal)
? The problem occurs in mu_tools.F90::mu_bisec()
? Warning
? No accurate parameter found! (Right and left value are equal)
? The problem occurs in mu_tools.F90::mu_bisec()
? Warning
? No accurate parameter found! (Right and left value are equal)
? The problem occurs in mu_tools.F90::mu_bisec()
2 51 26 0 -304.53353396 -304.53776788 -0.00423392 0.08681385 0.00339793 0.00062491 0.29D+00 28.91
3 231 103 0 -304.53876259 -304.57056546 -0.03180287 0.00739588 0.00732862 0.01268936 0.11D+01 53.22
4 250 73 0 -304.57598905 -304.59651307 -0.02052402 0.06683418 0.00055644 0.00329505 0.97D+00 72.84
5 68 35 0 -304.60461130 -304.60954998 -0.00493867 0.02421211 0.00023645 0.00126727 0.50D+00 83.88
6 55 31 0 -304.61258128 -304.61898205 -0.00640076 0.02305365 0.00025964 0.00420176 0.50D+00 95.26
7 56 29 0 -304.62142993 -304.62630179 -0.00487185 0.02285966 0.00049058 0.00319115 0.39D+00 105.19
8 54 29 0 -304.62751616 -304.62902669 -0.00151053 0.01845815 0.00023897 0.00091341 0.21D+00 115.04
9 63 29 0 -304.62914771 -304.62923907 -0.00009137 0.00554279 0.00008633 0.00042325 0.73D-01 124.97
10 64 29 0 -304.62924283 -304.62924836 -0.00000553 0.00074242 0.00000885 0.00006748 0.35D-01 134.77
11 66 27 0 -304.62924846 -304.62924851 -0.00000004 0.00013507 0.00000200 0.00000599 0.31D-02 144.24
12 48 19 0 -304.62924851 -304.62924851 -0.00000000 0.00000043 0.00000003 0.00000012 0.13D-04 152.39

** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.28D-08

Results for state 1.1
=====================

!MCSCF STATE 1.1 Energy -304.644082451575
Nuclear energy 201.16515005
Kinetic energy 304.35433031
One electron energy -813.78799925
Two electron energy 307.97876675
Virial ratio 2.00095202

!MCSCF STATE 1.1 Dipole moment -0.00000000 0.88096261 -1.07126768
Dipole moment /Debye -0.00000001 2.23903696 -2.72271251

Results for state 2.1
=====================

!MCSCF STATE 2.1 Energy -304.641923292585
Nuclear energy 201.16515005
Kinetic energy 304.37065916
One electron energy -813.86708248
Two electron energy 308.06000914
Virial ratio 2.00089123

!MCSCF STATE 2.1 Dipole moment -0.00000000 0.87945228 -1.05423285
Dipole moment /Debye -0.00000001 2.23519833 -2.67941714

Results for state 3.1
=====================

!MCSCF STATE 3.1 Energy -304.641704272639
Nuclear energy 201.16515005
Kinetic energy 304.36894094
One electron energy -813.84099115
Two electron energy 308.03413683
Virial ratio 2.00089616

!MCSCF STATE 3.1 Dipole moment -0.00000000 0.87890134 -1.05511919
Dipole moment /Debye -0.00000001 2.23379807 -2.68166983

Results for state 4.1
=====================

!MCSCF STATE 4.1 Energy -304.636429728039
Nuclear energy 201.16515005
Kinetic energy 304.40306077
One electron energy -813.99327994
Two electron energy 308.19170016
Virial ratio 2.00076664

!MCSCF STATE 4.1 Dipole moment -0.00000000 0.87304323 -1.02384946
Dipole moment /Debye -0.00000000 2.21890921 -2.60219530

Results for state 5.1
=====================

!MCSCF STATE 5.1 Energy -304.636420866551
Nuclear energy 201.16515005
Kinetic energy 304.40308150
One electron energy -813.99353327
Two electron energy 308.19196236
Virial ratio 2.00076655

!MCSCF STATE 5.1 Dipole moment -0.00000000 0.87301145 -1.02381506
Dipole moment /Debye -0.00000001 2.21882843 -2.60210788

Results for state 6.1
=====================

!MCSCF STATE 6.1 Energy -304.574930432565
Nuclear energy 201.16515005
Kinetic energy 304.35347973
One electron energy -813.86178577
Two electron energy 308.12170529
Virial ratio 2.00072761

!MCSCF STATE 6.1 Dipole moment -0.00000000 0.87605658 -1.04617564
Dipole moment /Debye -0.00000001 2.22656789 -2.65893908

State-averaged charge density matrix saved on record 2140.2 (density set 1)

!MCSCF trans <2.1|DMX|1.1> 0.000617805286 au = 0.001570201559 Debye
!MCSCF trans <3.1|DMX|2.1> -0.000147200918 au = -0.000374122908 Debye
!MCSCF trans <4.1|DMX|2.1> 0.002224278096 au = 0.005653180724 Debye
!MCSCF trans <5.1|DMX|1.1> -0.000402755356 au = -0.001023634959 Debye
!MCSCF trans <5.1|DMX|3.1> -0.002204947380 au = -0.005604050162 Debye
!MCSCF trans <5.1|DMX|4.1> 0.000017817703 au = 0.000045285116 Debye
!MCSCF trans <6.1|DMX|2.1> 0.005579122510 au = 0.014179786189 Debye
!MCSCF trans <6.1|DMX|5.1> 0.000006467684 au = 0.000016438137 Debye

!MCSCF expec <1.1|DMY|1.1> 0.880962612044 au = 2.239036955518 Debye
!MCSCF expec <2.1|DMY|2.1> 0.879452280959 au = 2.235198328240 Debye
!MCSCF trans <3.1|DMY|1.1> 0.001093525449 au = 0.002779282409 Debye
!MCSCF expec <3.1|DMY|3.1> 0.878901341036 au = 2.233798070350 Debye
!MCSCF trans <4.1|DMY|1.1> -0.000397836850 au = -0.001011134181 Debye
!MCSCF trans <4.1|DMY|3.1> -0.002573518449 au = -0.006540803020 Debye
!MCSCF expec <4.1|DMY|4.1> 0.873043229890 au = 2.218909212223 Debye
!MCSCF trans <5.1|DMY|2.1> -0.002590953906 au = -0.006585116628 Debye
!MCSCF expec <5.1|DMY|5.1> 0.873011446670 au = 2.218828432629 Debye
!MCSCF trans <6.1|DMY|1.1> 0.004696847370 au = 0.011937413338 Debye
!MCSCF trans <6.1|DMY|3.1> 0.006520926970 au = 0.016573457569 Debye
!MCSCF trans <6.1|DMY|4.1> 0.000337327351 au = 0.000857344450 Debye
!MCSCF expec <6.1|DMY|6.1> 0.876056583784 au = 2.226567892213 Debye

!MCSCF expec <1.1|DMZ|1.1> -1.071267678281 au = -2.722712505766 Debye
!MCSCF expec <2.1|DMZ|2.1> -1.054232854272 au = -2.679417137760 Debye
!MCSCF trans <3.1|DMZ|1.1> 0.003570668580 au = 0.009075139849 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.055119188268 au = -2.681669826519 Debye
!MCSCF trans <4.1|DMZ|1.1> -0.001204361472 au = -0.003060981029 Debye
!MCSCF trans <4.1|DMZ|3.1> -0.004335307632 au = -0.011018531170 Debye
!MCSCF expec <4.1|DMZ|4.1> -1.023849457643 au = -2.602195304555 Debye
!MCSCF trans <5.1|DMZ|2.1> -0.004415410231 au = -0.011222118336 Debye
!MCSCF expec <5.1|DMZ|5.1> -1.023815061704 au = -2.602107884526 Debye
!MCSCF trans <6.1|DMZ|1.1> -0.030922258750 au = -0.078591394393 Debye
!MCSCF trans <6.1|DMZ|3.1> 0.008021875963 au = 0.020388239511 Debye
!MCSCF trans <6.1|DMZ|4.1> 0.000492892063 au = 0.001252724610 Debye
!MCSCF expec <6.1|DMZ|6.1> -1.046175638902 au = -2.658939080321 Debye

NATURAL ORBITALS (state averaged)
=================================

Orbital Occupation Energy Coefficients
1.1 2.00000 -20.68219 5 1s 1.00027
2.1 2.00000 -20.55322 4 1s 1.00150
3.1 2.00000 -11.32336 3 1s 1.00352
4.1 2.00000 -11.26604 1 1s 1.00082
5.1 2.00000 -11.25432 2 1s 1.00102
6.1 2.00000 -11.24241 6 1s 1.00350
7.1 2.00000 -1.18523 2 1s 0.25657 3 1s 0.31335 4 1s 0.75258
8.1 2.00000 -1.08100 1 1s 0.48329 2 1s 0.52537 4 1s -0.43085
9.1 2.00000 -1.00867 1 1s -0.28095 6 1s 0.65826 6 1s -0.37289 10 1s 0.25291 11 1s 0.25590
12 1s 0.25590
10.1 2.00000 -0.86890 1 1s -0.50088 1 1s 0.42213 2 1s 0.34234 2 1s -0.31475 2 2pz 0.33295
2 2pz -0.29890 3 1s 0.33931 3 2pz -0.28037 7 1s -0.28253 8 1s -0.30944
11.1 2.00000 -0.72835 1 2py 0.32341 2 1s -0.27203 2 1s 0.46985 2 2py 0.31272 3 1s 0.37573
3 1s -0.31256 7 1s 0.34896 9 1s -0.42112
12.1 2.00000 -0.63826 1 2py -0.25504 1 2pz -0.35668 3 1s 0.26053 3 2py 0.26728 6 2py -0.43226
8 1s 0.43510 10 1s -0.40172
13.1 2.00000 -0.62859 1 2py -0.25138 1 2pz 0.51753 2 2py 0.33312 2 2pz -0.45123 8 1s -0.32706
9 1s -0.26636
14.1 2.00000 -0.58053 6 2px 0.63964 11 1s -0.53162 12 1s 0.53162
15.1 2.00000 -0.57648 1 2py 0.29270 3 1s -0.27141 6 2pz 0.58312 7 1s 0.29183 10 1s -0.52749
11 1s 0.32874 12 1s 0.32874
16.1 2.00000 -0.52903 1 1s 0.28467 1 2py 0.33619 2 1s -0.30606 2 2py -0.43154 3 2py 0.28456
3 2pz 0.29780 6 2py -0.26331 7 1s 0.37180 8 1s -0.32744 9 1s 0.48690
17.1 2.00000 -0.41741 1 2px -0.53817 2 2px -0.57665
18.1 1.98752 -1.23702 5 1s 1.01444
19.1 1.98015 -0.47315 4 2py -0.63865 4 2pz -0.65764
20.1 1.97297 -0.78040 3 1s 0.35505 3 2py -0.40534 3 2pz 0.44633 4 2py 0.53201 4 2pz -0.50393
21.1 1.93950 -0.46698 3 2px -0.47616 4 2px -0.74047
22.1 1.33758 -0.35756 5 2py 0.26506 5 2pz -0.95635
23.1 1.33753 -0.36060 5 2px 0.98986
24.1 1.33753 -0.35899 5 2py 0.95430 5 2pz 0.26951
25.1 0.06097 0.32034 3 2px 0.80121 4 2px -1.05076 4 2px 0.45984
26.1 0.02744 0.86981 3 1s -0.80423 3 2py 0.67960 3 2pz -0.75119 4 1s 0.61893 4 2py 0.88851
4 2pz -0.86485 4 2py -0.40717 4 2pz 0.36681
27.1 0.01881 1.02380 1 1s 0.75181 2 1s 0.52996 2 1s -0.64568 2 2py -0.25542 2 2pz 0.31044
3 2py -0.37451 3 3d0 -0.26425 4 2py -0.91403 4 2pz -0.93574 4 2py 1.01470
4 2pz 1.01666 4 2py 0.29898 4 2pz 0.35536 6 1s -0.25094 11 1s 0.30383
12 1s 0.30383
28.1 -0.00000 0.03280 1 1s -0.53657 1 1s 0.63118 1 2pz 0.35100 1 2py -1.26066 1 2pz 1.18899
2 1s -0.39505 2 1s 1.43732 2 2py 0.41282 2 2pz 3.44140 3 1s -0.36856
3 1s -2.46796 3 2pz -0.26276 3 2py 2.92946 3 2pz 1.79972 4 1s 0.38700
6 1s -0.32537 6 1s -5.71617 6 2py -0.48742 6 2py 1.12707 6 2pz 0.43664
7 1s 0.42890 7 1s 2.44692 8 1s 0.66371 8 1s 2.03016 9 1s 0.29583
9 1s 1.06195 10 1s 0.71888 10 1s -0.34377 11 1s 0.61371 12 1s 0.61371
29.1 -0.00000 0.04320 1 1s 0.35324 1 1s 5.05985 1 2pz 0.38624 1 2py -0.67273 1 2pz 2.53962
2 1s 4.44599 2 2pz 0.53729 2 2py -0.81388 2 2pz 5.12543 3 1s -3.02213
3 2py 0.52320 3 2pz 0.36516 3 2py 5.40149 3 2pz 5.11949 6 1s -4.36341
6 2py 0.49868 6 2py 2.82892 7 1s -0.50571 7 1s 1.44934 8 1s 0.40971
8 1s 3.36254 9 1s -0.39081 9 1s 0.32346 10 1s -0.53876 10 1s -3.69309
11 1s -1.53548 12 1s -1.53548
30.1 -0.00000 0.05094 1 1s -12.04567 1 2py 0.38002 1 2pz 0.26053 1 2py 3.61091 1 2pz -2.60027
2 1s 8.08502 2 2py 4.97360 2 2pz -6.63135 3 1s -4.13902 3 2py 0.30439
3 2py -4.89533 3 2pz -0.69853 4 1s 0.95165 4 2py 0.43005 4 2pz -0.50621
6 1s 5.63064 6 2py -1.65387 6 2pz -1.02575 7 1s -6.30637 8 1s 0.79556
9 1s 0.28730 9 1s 4.64318 10 1s -0.30900 10 1s 1.16384 11 1s 1.21391
12 1s 1.21391
31.1 -0.00000 0.06110 1 2px -0.32785 3 2px -0.31378 6 2px 0.40692 6 2px 2.03544 11 1s 0.72308
11 1s 4.57466 12 1s -0.72308 12 1s -4.57466
32.1 -0.00000 0.06748 1 1s 6.30576 1 2py 1.87572 1 2pz 3.83329 1 3d0 -0.31854 2 1s -10.95381
2 2pz -0.56970 2 2py -5.60142 2 2pz -0.87927 2 3d0 -0.43874 3 1s 0.40587
3 1s 7.74733 3 2py -0.94752 3 2pz -0.47779 3 2py -1.48091 3 2pz -2.51245
4 1s -0.72170 4 2pz 0.42166 6 1s -0.88096 6 2py -0.48329 6 2pz -0.38148
6 2py 0.32858 6 2pz -1.27622 7 1s -1.29484 7 1s -2.70952 8 1s 0.74444
8 1s 5.86836 9 1s -0.63346 9 1s -6.67751 10 1s -2.89013 11 1s 0.66721
11 1s 2.56670 12 1s 0.66721 12 1s 2.56670
33.1 -0.00000 0.07573 1 1s -0.26448 1 1s -1.79815 1 2py 0.53265 1 2pz -0.31604 1 2py 4.17971
1 2pz 0.26396 2 1s -4.77896 2 2pz -0.72996 2 2py -1.69894 2 2pz -5.08703
3 1s 0.41140 3 1s 9.58987 3 2py -0.52155 3 2pz -0.34201 3 2py -1.87202
3 2pz -3.81411 4 1s -0.92469 4 2py -0.43883 4 2pz 0.26520 6 1s -1.16710
6 2py -0.49301 6 2pz 0.38503 6 2py -2.26001 6 2pz 3.80571 7 1s -1.16453
7 1s -10.26763 7 2py 0.28805 8 1s 0.55914 8 1s 3.95375 9 1s -1.22468
10 1s 1.34016 10 1s 12.35665 10 2pz 0.31338 11 1s -0.28587 11 1s -3.02798
12 1s -0.28587 12 1s -3.02798
34.1 -0.00000 0.10620 1 2px -2.05395 2 2px 0.29190 2 2px 1.72247 3 2px -0.47991 6 2px -0.61810
11 1s -0.49011 11 1s -1.39228 12 1s 0.49011 12 1s 1.39228
35.1 -0.00000 0.11165 1 1s -0.62816 1 1s 5.53396 1 2py 0.45899 1 2pz -0.65632 1 2py -1.25188
1 2pz 0.26177 2 1s -0.76681 2 2pz -1.26020 2 2py -3.04824 2 2pz 4.56694
2 3d1- -0.40851 3 1s 0.74223 3 1s 21.80230 3 2py -0.74314 3 2pz -0.80294
3 2py 12.63111 3 2pz 5.07542 3 3d0 0.53454 4 1s -1.07201 4 2py -0.90347
4 2pz 0.30711 5 1s 0.25556 6 1s -24.30999 6 2py -0.56737 6 2pz -0.27479
6 2py 9.68378 7 1s -0.65066 7 1s 6.84201 8 1s -2.76864 9 1s 2.80335
10 1s 1.15040 10 1s -10.21737 11 1s 0.93568 11 1s 0.47836 12 1s 0.93568
12 1s 0.47836
36.1 -0.00000 0.12542 1 1s -10.87027 1 2pz 0.42637 1 2py 3.49058 1 2pz -4.04900 2 1s 0.64197
2 1s 32.11049 2 2py -0.78305 2 2pz 0.80751 2 2py 5.90384 2 2pz 2.54606
2 3d0 0.41503 3 1s -0.49808 3 1s -20.56125 3 2py 0.48438 3 2py 1.30200
3 2pz 8.68833 3 3d1- -0.64560 4 1s -0.42547 4 2pz -0.36104 5 1s -0.52310
5 2pz 0.39985 6 1s 0.42325 6 2pz -0.61841 7 1s -6.27293 8 1s 0.75836
8 1s 1.77446 9 1s -1.15550 9 1s 3.53121 9 2py -0.29342 10 1s 4.36846
11 1s 0.28146 11 1s -1.76851 12 1s 0.28146 12 1s -1.76851
37.1 -0.00000 0.13401 1 2px -0.29567 2 2px 1.31095 3 2px 1.07992 6 2px -0.47102 6 2px -2.01548
11 1s -0.73081 11 1s -0.56479 12 1s 0.73081 12 1s 0.56479
38.1 -0.00000 0.14899 1 1s 0.55618 1 1s 33.65782 1 2py -0.36142 1 2pz 0.88960 1 2py -8.82831
1 2pz 10.87515 2 1s -1.15147 2 1s -8.69358 2 2py -0.55672 2 2pz 1.05982
2 2py -8.18976 2 2pz 23.39510 3 1s -0.55715 3 1s -1.06089 3 2py 21.36702
3 2pz 12.22616 3 3d2+ 0.27616 3 3d1- -0.38709 4 2py -0.71652 5 1s -0.27619
6 1s -0.40905 6 1s -28.81124 6 2py -0.77829 6 2py 8.84768 6 2pz 1.10943
7 1s -0.30011 7 1s 11.66194 8 1s 5.32268 9 1s -2.00447 10 1s 1.15563
10 1s -7.95879 11 1s 1.10210 11 1s -1.99346 12 1s 1.10210 12 1s -1.99346
39.1 -0.00000 0.15081 1 2px -1.39578 2 2px 3.85735 3 2px -5.22138 4 2px 0.68714 6 2px 0.69970
6 2px 4.76608 6 3d2- 0.28337 11 1s 1.46056 11 1s 2.78904 12 1s -1.46056
12 1s -2.78904
40.1 -0.00000 0.15850 1 1s -0.36209 1 1s -3.10243 1 2py -0.40644 1 2pz -0.38376 1 2py 2.09525
1 2pz -2.79483 2 1s -1.60435 2 1s 19.34276 2 2py -0.88340 2 2pz -1.57569
2 2py -3.23074 2 2pz 2.19425 2 3d0 -0.67314 2 3d2+ -0.44189 2 3d1- -0.29171
3 1s -5.70450 3 2py -1.95881 3 2pz -1.83298 3 2py 11.46830 3 2pz 7.56383
3 3d0 0.58485 3 3d2+ 0.38239 3 3d1- 0.56299 4 1s 1.89009 4 2py -0.84759
4 2pz -1.05070 6 1s 0.52940 6 1s -11.72578 6 2py -1.56349 6 2pz -1.20330
6 2py -0.40543 6 2pz -3.24852 7 1s 0.43710 7 1s -2.48328 8 1s -0.57625
9 1s -2.58522 9 1s 0.94090 9 2py -0.39151 10 1s 0.25580 11 1s 1.35482
11 1s 0.92973 11 2px 0.36941 12 1s 1.35482 12 1s 0.92973 12 2px -0.36941
41.1 -0.00000 0.15914 1 1s -2.31433 1 1s 7.91862 1 2py 1.44188 1 2pz -1.68832 1 2py -3.30325
1 2pz -2.61739 1 3d1- 0.49532 2 1s 0.47555 2 1s 9.26069 2 2py 0.44867
2 2pz -2.60164 2 2py 2.04718 2 2pz 12.81027 2 3d0 0.39265 2 3d1- -1.12162
3 1s 1.20683 3 1s -12.10287 3 2pz -1.27695 3 2py 9.30774 3 2pz 2.39098
3 3d0 0.46850 3 3d2+ 0.33847 3 3d1- 0.40001 4 1s 3.04078 4 2py 0.29719
4 2pz -0.36638 5 2pz -0.74538 6 1s 0.36793 6 1s -8.99205 6 2pz -0.60913
6 2py 2.89952 6 2pz -1.22313 7 1s -1.46867 7 1s 1.54718 7 2py 0.39066
8 1s -1.29678 8 1s -1.51655 9 1s 0.82245 9 1s 4.47062 9 2pz -0.45941
10 1s -0.71784 10 1s -3.61559 11 1s 0.72149 11 1s 0.30642 12 1s 0.72149
12 1s 0.30642
42.1 -0.00000 0.16337 1 1s -1.54270 1 1s -18.25510 1 2py 0.33335 1 2pz 0.77894 1 2py 1.66907
1 2pz -3.34273 1 3d2+ 0.30318 2 1s -1.14511 2 1s 9.71380 2 2pz -0.38250
2 2py 8.24126 2 2pz -5.46242 2 3d0 0.53089 2 3d2+ 0.31489 3 1s -1.39654
3 1s -11.24753 3 2pz -0.92418 3 2py -5.54685 3 2pz -3.32976 3 3d0 0.36364
3 3d2+ 0.37364 4 1s 3.29409 4 2py 0.65516 4 2pz -0.63580 6 1s 0.30114
6 1s -0.79511 6 1s 3.21974 6 2py -1.25323 6 2py -3.93299 6 2pz 1.37558
6 3d1- 0.31604 7 1s 1.48834 7 1s -2.77750 7 2py -0.29579 8 1s 1.90986
8 1s -0.65229 8 2pz 0.48529 9 1s 1.60192 9 1s 5.33381 10 1s 2.34553
10 1s 5.36713 10 2py -0.31400 10 2pz 0.48403 11 1s 1.05685 11 1s 0.62985
12 1s 1.05685 12 1s 0.62985
43.1 -0.00000 0.16930 1 2px -0.27771 2 2px -1.69613 3 2px 3.34315 4 2px -0.71108 6 2px 1.20504
6 2px 1.99980 6 3d1+ 0.32531 11 1s 2.35809 11 1s 4.07182 11 2px 0.43104
11 2pz -0.39271 12 1s -2.35809 12 1s -4.07182 12 2px 0.43104 12 2pz 0.39271
44.1 -0.00000 0.17454 1 1s 0.47589 1 1s -12.54202 1 2py 1.00460 1 2pz 0.79664 1 2py 6.74307
1 2pz 2.05354 2 1s 7.98509 2 2pz 0.49194 2 2py 4.22144 2 2pz -10.74149
3 1s 0.26071 3 1s 0.34769 3 2py 1.30135 3 2pz 0.66523 3 2py -5.06899
3 2pz 2.59890 4 1s 0.95804 4 2pz -1.20960 6 1s 6.44747 6 2py 1.40634
6 2py 0.61775 6 2pz -1.30501 6 3d0 0.37949 7 1s -2.48691 7 1s -5.98445
7 2py 0.60508 8 1s 2.32141 8 1s 3.69603 8 2py 0.28413 8 2pz 0.39435
9 1s 2.37066 10 1s -1.95771 10 1s -1.97497 10 2py 0.26408 10 2pz -0.29876
11 1s -0.52547 11 1s 0.32619 12 1s -0.52547 12 1s 0.32619
45.1 -0.00000 0.19570 1 1s -0.38618 1 1s -3.73298 1 2py 0.64362 1 2pz -0.89193 1 2py 2.53874
1 2pz -3.48098 2 1s 0.29868 2 1s 13.53951 2 2py 0.57463 2 2pz -1.07190
2 2py 2.41974 2 2pz 1.88487 3 1s 0.86850 3 1s -11.72238 3 2py 2.57355
3 2pz -2.41268 3 3d1- 0.61699 4 1s 1.87381 4 2pz 0.50539 5 1s -0.58199
5 2pz 1.12195 6 1s -0.32428 6 1s 3.29770 6 2pz 0.95276 6 2py -5.27737
6 2pz 6.93503 6 3d0 0.32194 6 3d2+ 0.27073 7 1s -1.29026 7 1s -7.21151
7 2py 0.38305 8 1s -0.50907 9 1s -0.39737 9 1s 2.90187 10 1s 1.68636
10 1s 13.35409 10 2pz 0.50804 11 1s -1.79417 11 1s -4.72158 11 2px -0.38631
12 1s -1.79417 12 1s -4.72158 12 2px 0.38631
46.1 -0.00000 0.19913 1 1s -0.35347 1 1s 10.43051 1 2py 0.63300 1 2pz -0.38670 1 2py 5.29346
1 2pz 5.04868 1 3d0 -0.77217 1 3d2+ -0.43893 1 3d1- -0.33170 2 1s -0.45032
2 1s -17.83410 2 2py 0.65877 2 2pz -1.29936 2 2py -9.09677 2 3d0 -1.09223
2 3d2+ -0.51307 2 3d1- -0.47951 3 1s 0.77884 3 1s 3.39930 3 2py -2.11231
3 2pz -1.19869 3 2py -4.97347 3 2pz -8.23375 3 3d1- 0.38632 4 2py 1.17292
4 2pz 1.60646 5 2py 0.31549 6 1s 4.10993 6 2py -1.34180 6 2pz -0.32392
6 2py -3.46049 6 2pz 0.61224 6 3d2+ -0.29645 6 3d1- 0.29955 7 1s -3.25572
7 1s -7.38006 7 2py 0.67162 8 1s 2.25866 8 1s 7.45739 8 2py 0.27943
8 2pz 0.43829 9 1s -1.05018 9 1s -6.99729 10 1s 1.50678 10 1s 4.11154
10 2pz 0.35142 11 1s 0.85725 11 1s 1.20687 12 1s 0.85725 12 1s 1.20687
47.1 -0.00000 0.21518 1 1s -7.63482 1 2py 0.47816 1 2py 6.16591 1 2pz 0.92045 1 3d0 -0.30883
2 1s -0.42007 2 1s -9.29405 2 2pz -0.32839 2 2py -1.38050 2 2pz -11.89943
3 1s 24.57306 3 2py -0.97495 3 2py -3.71149 3 2pz -3.38994 3 3d0 0.50703
4 1s -4.45039 4 2py -1.49076 4 2pz -0.47949 5 2pz -0.95799 6 1s -4.70458
6 2py -1.08027 6 2pz 0.64824 6 2py -1.99848 6 2pz 4.39259 6 3d1- 0.43801
7 1s -1.20584 7 1s -7.12649 7 2py 0.36542 8 1s 1.48365 8 1s 2.45406
8 2pz 0.26310 9 1s -0.97454 10 1s 2.70209 10 1s 7.94043 10 2pz 0.58047
11 1s -0.51779 11 1s -1.45847 11 2px -0.28553 12 1s -0.51779 12 1s -1.45847
12 2px 0.28553

Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)

CI vector
=========

2222202000 -0.3666987 -0.0000048 0.0012634 -0.6849385 0.0000067 0.5764079
2222220000 0.0823066 0.0000050 -0.6630648 0.4339517 -0.0000066 0.5487879
2222022000 0.4025917 -0.0000002 0.6621798 0.2445791 -0.0000001 0.5246810
2222b2a000 -0.5675019 -0.0000032 0.1864279 0.3394851 -0.0000026 0.0418681
2222a2b000 0.5675019 0.0000032 -0.1864279 -0.3394851 0.0000026 -0.0418681
22222ba000 -0.0000026 0.4167790 0.0000040 -0.0000067 -0.5479053 0.0000002
22222ab000 0.0000026 -0.4167790 -0.0000040 0.0000067 0.5479053 -0.0000002
2222ba2000 0.0000033 -0.5478490 -0.0000012 -0.0000022 -0.4167578 -0.0000002
2222ab2000 -0.0000033 0.5478490 0.0000012 0.0000022 0.4167578 0.0000002
0222222000 -0.0127337 0.0000000 -0.0000559 0.0006849 0.0000000 -0.1866006
2220202200 0.0530311 0.0000007 -0.0001805 0.0991187 -0.0000010 -0.0834245
2220220200 -0.0116149 -0.0000007 0.0956824 -0.0628527 0.0000009 -0.0792733
2220022200 -0.0577509 0.0000000 -0.0955499 -0.0354273 0.0000000 -0.0755732
2220b2a200 0.0817434 0.0000005 -0.0269012 -0.0491601 0.0000004 -0.0063830
2220a2b200 -0.0817434 -0.0000005 0.0269012 0.0491601 -0.0000004 0.0063830
22202ba200 0.0000004 -0.0601148 -0.0000006 0.0000010 0.0793206 -0.0000000
22202ab200 -0.0000004 0.0601148 0.0000006 -0.0000010 -0.0793206 0.0000000
2220ab2200 0.0000005 -0.0790188 -0.0000002 -0.0000003 -0.0603323 -0.0000000
2220ba2200 -0.0000005 0.0790188 0.0000002 0.0000003 0.0603323 0.0000000

TOTAL ENERGIES -304.64408245 -304.64192329 -304.64170427
-304.63642973 -304.63642087 -304.57493043

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 199.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP

2 5 7.95 700 1000 520 2100 2140
GEOM BASIS MCVARS RHF MCSCF

PROGRAMS * TOTAL MULTI HF-SCF INT
CPU TIMES * 168.74 160.50 4.09 3.86
REAL TIME * 181.03 SEC
DISK USED * 207.64 MB (local), 3.58 GB (total)
SF USED * 393.87 MB
GA USED * 215.06 MB (max) 0.00 MB (current)
**********************************************************************************************************************************

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