Problem with RS2C calculation

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behnam nikoobakht

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May 25, 2022, 5:41:00 AM5/25/22

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Dear molpro developers,

I hope this email finds you well. I am using the RS2C method for evaluation of the excited state energies. The problem that I can see in my output file is that the excited state energies in the RS2C program do not converge. I was wondering if there is a way to get rid of this problem.

Thank you for your help and comments in advance (see below for the output file)

Behnam

Primary working directories : /scratch/behnam/molpro/192124/molpro.enT0HdxCbb
Secondary working directories : /scratch/behnam/molpro/192124/molpro.enT0HdxCbb
Wavefunction directory : /home/behnam/wfu/
Main file repository : /scratch/behnam/molpro/192124/molpro.enT0HdxCbb/

id : tcheid

Nodes nprocs
node14.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= 0.01 sec
***,Aceton-oxide:C1
gprint,basis
!
file,2,acto_cas12_11.wfu
basis=6-311++G(2d,2p)
geometry={
angstrom
C
C 1 cc2
C 2 cc3 1 ccc3
O 2 oc4 3 occ4 1 dih4
O 4 oo5 2 ooc5 3 dih5
H 1 hc6 2 hcc6 4 dih6
H 1 hc7 2 hcc7 4 dih7
H 1 hc8 2 hcc8 4 dih8
H 3 hc9 2 hcc9 4 dih9
H 3 hc10 2 hcc10 4 dih10
H 3 hc11 2 hcc11 4 dih11
}
cc2=1.486596
cc3=1.473818
ccc3=124.432
oc4=1.265518
occ4=119.649
dih4=-180.000
oo5=1.980420
ooc5=117.543
dih5=0.000
hc6=1.092629
hcc6=110.129
dih6=121.177
hc7=1.092627
hcc7=110.129
dih7=-121.177
hc8=1.086780
hcc8=110.816
dih8=-0.000
hc9=1.093268
hcc9=108.944
dih9=-56.799
hc10=1.093260
hcc10=108.945
dih10=56.799
hc11=1.086457
hcc11=111.681
dih11=-180.000
!
{hf;wf,40,1,0}

{multi;maxit,64;occ,25
closed,14
wf,40,1,0;state,5
natorb,ci,print;
thresh,0.03
orbprint,20}

rd=[2.180420,2.280420,2.380420,2.480420,2.580420,2.680420]

do i=1,#rd !loop over displaced geometries

oo5=rd(i) !set roo to current distance

{multi;maxit,64;occ,25;closed,14; !same wavefunction definition as at reference geom.
wf,40,1,0;state,5;
orbital,2141.2} !save new orbitals to record

{rs2c,shift=0.3
wf,40,1,0
state,5,1,2,3,4,5
maxiter,10000,10000}
enddo
Commands initialized (763), CPU time= 0.01 sec, 617 directives.
Default parameters read. Elapsed time= 0.13 sec

Checking input...
Passed
1

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

**********************************************************************************************************************************
LABEL * Aceton-oxide:C1
64 bit mpp version DATE: 17-May-22 TIME: 10:08:00
**********************************************************************************************************************************

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

Variable memory set to 9000000000 words, buffer space

Permanent file 2 acto_cas12_11.wfu assigned. Implementation=df Size= 23.86 MB

PROGRAM * RESTART

Reading variables from file 2

_FNUC = 0.00000000
_BASIS = 6-311++G(2D,2P)
_NELEC = 40.00000000
_PROGRAM = RS2C
_DMX_SCF = 0.00000039
_DMY_SCF = 0.70984845
_DMZ_SCF = -2.53876951
_HOMO = 20.10000000
_EHOMO = -0.37163712
_LUMO = 21.10000000
_ELUMO = 0.02584654
_EMP2(1:5) = -267.60523322 -267.56772168 -267.56698715 -267.52457095 -267.52412012
_ENERGR(1:5) = -266.83670157 -266.78383149 -266.78304711 -266.74825575 -266.74754755
_ENERGU(1:5) = -267.54788879 -267.50915794 -267.50843672 -267.46431740 -267.46385425
_ENERGY(1:5) = -267.60523322 -267.56772168 -267.56698715 -267.52457095 -267.52412012
_ENERGY_METHOD = RS2C
_ENERGY_BASIS = 6-311++G(2D,2P)
_ENUC = 167.13383917
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_DATE = 11-May-22
_LASTORB = MCSCF
_OUTPUT = /scratch/behnam/molpro/191896/acetone_oxide.xml
_PGROUP = C1
_TIME = 11:09:15
_DMX_CC(1:5) = 0.00001239 0.00001239 0.00001239 0.00001239 0.00001239
_DMY_CC(1:5) = -15.31147512 -15.31147512 -15.31147512 -15.31147512 -15.31147512
_DMZ_CC(1:5) = 16.43531389 16.43531389 16.43531389 16.43531389 16.43531389
_DMX_NUC(1:5) = -0.00001108 -0.00001108 -0.00001108 -0.00001108 -0.00001108
_DMY_NUC(1:5) = 3.34866812 3.34866812 3.34866812 3.34866812 3.34866812
_DMZ_NUC(1:5) = -6.85414117 -6.85414117 -6.85414117 -6.85414117 -6.85414117
CC2 = 1.48659600
CC3 = 1.47381800
CCC3 = 124.43200000
OC4 = 1.26551800
OCC4 = 119.64900000
DIH4 = -180.00000000
OO5 = 1.98042000
OOC5 = 117.54300000
DIH5 = 0.00000000
HC6 = 1.09262900
HCC6 = 110.12900000
DIH6 = 121.17700000
HC7 = 1.09262700
HCC7 = 110.12900000
DIH7 = -121.17700000
HC8 = 1.08678000
HCC8 = 110.81600000
DIH8 = -0.00000000
HC9 = 1.09326800
HCC9 = 108.94400000
DIH9 = -56.79900000
HC10 = 1.09326000
HCC10 = 108.94500000
DIH10 = 56.79900000
HC11 = 1.08645700
HCC11 = 111.68100000
DIH11 = -180.00000000
_TRDMX(1:10) = -0.00000005 -0.00362773 0.00036697 0.00646090 0.01589538 -0.00000025
-0.00000045 0.00000022 0.01571328 0.00093435
_TRDMY(1:10) = -0.00744728 0.00000006 0.00000014 -0.00000019 0.00000039 -0.00132586
0.07699139 0.00957512 0.00000022 -0.00000004
_TRDMZ(1:10) = -0.03772000 0.00000121 -0.00000058 -0.00000088 -0.00000079 0.00464438
-0.12920531 -0.01768624 -0.00000045 0.00000008
RD(1:6) = 1.48042000 1.58042000 1.68042000 1.78042000 1.88042000 1.98042000
I = 6.00000000

Geometry written to block 1 of record 700

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.03
REAL TIME * 0.46 SEC
DISK USED * 37.07 MB (local), 296.54 MB (total)
**********************************************************************************************************************************
SETTING BASIS = 6-311++G(2D,2P)
SETTING CC2 = 1.48659600
SETTING CC3 = 1.47381800
SETTING CCC3 = 124.43200000
SETTING OC4 = 1.26551800
SETTING OCC4 = 119.64900000
SETTING DIH4 = -180.00000000
SETTING OO5 = 1.98042000
SETTING OOC5 = 117.54300000
SETTING DIH5 = 0.00000000D+00
SETTING HC6 = 1.09262900
SETTING HCC6 = 110.12900000
SETTING DIH6 = 121.17700000
SETTING HC7 = 1.09262700
SETTING HCC7 = 110.12900000
SETTING DIH7 = -121.17700000
SETTING HC8 = 1.08678000
SETTING HCC8 = 110.81600000
SETTING DIH8 = -0.00000000D+00
SETTING HC9 = 1.09326800
SETTING HCC9 = 108.94400000
SETTING DIH9 = -56.79900000
SETTING HC10 = 1.09326000
SETTING HCC10 = 108.94500000
SETTING DIH10 = 56.79900000
SETTING HC11 = 1.08645700
SETTING HCC11 = 111.68100000
SETTING DIH11 = -180.00000000

Recomputing integrals since basis changed

Using spherical harmonics

Library entry C S 6-311G selected for orbital group 1
Library entry C S 6-311++G selected for orbital group 1
Library entry C P 6-311G selected for orbital group 1
Library entry C P 6-311++G selected for orbital group 1
Library entry C D 6-311G2D selected for orbital group 1
Library entry O S 6-311G selected for orbital group 2
Library entry O S 6-311++G selected for orbital group 2
Library entry O P 6-311G selected for orbital group 2
Library entry O P 6-311++G selected for orbital group 2
Library entry O D 6-311G2D selected for orbital group 2
Library entry H S 6-311G selected for orbital group 3
Library entry H S 6-311++G selected for orbital group 3
Library entry H P 6-311G2P 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
Rotational constants: 2.4933561 3.3097581 9.0051604 GHz (calculated with average atomic masses)

Point group C1

ATOMIC COORDINATES

NR ATOM CHARGE X Y Z

1 C 6.00 0.000000163 -0.953555243 -3.715300241
2 C 6.00 0.000000323 0.068043524 -1.098379577
3 C 6.00 0.000000625 2.780596473 -0.466788370
4 O 8.00 0.000000184 -1.555487179 0.657563545
5 O 8.00 0.000000388 -0.293876618 4.180954151
6 H 1.00 -1.658657995 -0.277056710 -4.742177161
7 H 1.00 1.658655389 -0.277058302 -4.742175346
8 H 1.00 -0.000000055 -3.007190831 -3.697063729
9 H 1.00 -1.635081861 3.191179552 0.727442840
10 H 1.00 1.635061484 3.191210869 0.727435528
11 H 1.00 0.000000716 3.951985392 -2.152935745

Bond lengths in Bohr (Angstrom)

1-2 2.809259298 1-6 2.064769566 1-7 2.064765786 1-8 2.053716558 2-3 2.785112377
( 1.486596000) ( 1.092629000) ( 1.092627000) ( 1.086780000) ( 1.473818000)

2- 4 2.391482426 3- 9 2.065977101 3-10 2.065961983 3-11 2.053106176
( 1.265518000) ( 1.093268000) ( 1.093260000) ( 1.086457000)

Bond angles

1-2-3 124.43200000 1-2-4 115.91900000 2-1-6 110.12900000 2-1-7 110.12900000

2- 1- 8 110.81600000 2- 3- 9 108.94400000 2- 3-10 108.94500000 2- 3-11 111.68100000

3-2-4 119.64900000 6-1-7 106.89547495 6-1-8 109.39276030 7-1-8 109.39276030

9- 3-10 104.63882434 9- 3-11 111.18269158 10- 3-11 111.18213967

BASIS DATA

Nr Sym Nuc Type Exponents Contraction coefficients

1.1 A 1 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
2.1 A 1 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
3.1 A 1 1s 0.483456 1.000000
4.1 A 1 1s 0.145585 1.000000
5.1 A 1 1s 0.043800 1.000000
6.1 A 1 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
7.1 A 1 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
8.1 A 1 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
9.1 A 1 2px 0.483456 1.000000
10.1 A 1 2py 0.483456 1.000000
11.1 A 1 2pz 0.483456 1.000000
12.1 A 1 2px 0.145585 1.000000
13.1 A 1 2py 0.145585 1.000000
14.1 A 1 2pz 0.145585 1.000000
15.1 A 1 2px 0.043800 1.000000
16.1 A 1 2py 0.043800 1.000000
17.1 A 1 2pz 0.043800 1.000000
18.1 A 1 3d0 1.252000 1.000000
19.1 A 1 3d2- 1.252000 1.000000
20.1 A 1 3d1+ 1.252000 1.000000
21.1 A 1 3d2+ 1.252000 1.000000
22.1 A 1 3d1- 1.252000 1.000000
23.1 A 1 3d0 0.313000 1.000000
24.1 A 1 3d2- 0.313000 1.000000
25.1 A 1 3d1+ 0.313000 1.000000
26.1 A 1 3d2+ 0.313000 1.000000
27.1 A 1 3d1- 0.313000 1.000000
28.1 A 2 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
29.1 A 2 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
30.1 A 2 1s 0.483456 1.000000
31.1 A 2 1s 0.145585 1.000000
32.1 A 2 1s 0.043800 1.000000
33.1 A 2 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
34.1 A 2 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
35.1 A 2 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
36.1 A 2 2px 0.483456 1.000000
37.1 A 2 2py 0.483456 1.000000
38.1 A 2 2pz 0.483456 1.000000
39.1 A 2 2px 0.145585 1.000000
40.1 A 2 2py 0.145585 1.000000
41.1 A 2 2pz 0.145585 1.000000
42.1 A 2 2px 0.043800 1.000000
43.1 A 2 2py 0.043800 1.000000
44.1 A 2 2pz 0.043800 1.000000
45.1 A 2 3d0 1.252000 1.000000
46.1 A 2 3d2- 1.252000 1.000000
47.1 A 2 3d1+ 1.252000 1.000000
48.1 A 2 3d2+ 1.252000 1.000000
49.1 A 2 3d1- 1.252000 1.000000
50.1 A 2 3d0 0.313000 1.000000
51.1 A 2 3d2- 0.313000 1.000000
52.1 A 2 3d1+ 0.313000 1.000000
53.1 A 2 3d2+ 0.313000 1.000000
54.1 A 2 3d1- 0.313000 1.000000
55.1 A 3 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
56.1 A 3 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
57.1 A 3 1s 0.483456 1.000000
58.1 A 3 1s 0.145585 1.000000
59.1 A 3 1s 0.043800 1.000000
60.1 A 3 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
61.1 A 3 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
62.1 A 3 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
63.1 A 3 2px 0.483456 1.000000
64.1 A 3 2py 0.483456 1.000000
65.1 A 3 2pz 0.483456 1.000000
66.1 A 3 2px 0.145585 1.000000
67.1 A 3 2py 0.145585 1.000000
68.1 A 3 2pz 0.145585 1.000000
69.1 A 3 2px 0.043800 1.000000
70.1 A 3 2py 0.043800 1.000000
71.1 A 3 2pz 0.043800 1.000000
72.1 A 3 3d0 1.252000 1.000000
73.1 A 3 3d2- 1.252000 1.000000
74.1 A 3 3d1+ 1.252000 1.000000
75.1 A 3 3d2+ 1.252000 1.000000
76.1 A 3 3d1- 1.252000 1.000000
77.1 A 3 3d0 0.313000 1.000000
78.1 A 3 3d2- 0.313000 1.000000
79.1 A 3 3d1+ 0.313000 1.000000
80.1 A 3 3d2+ 0.313000 1.000000
81.1 A 3 3d1- 0.313000 1.000000
82.1 A 4 1s 8588.500000 0.001895
1297.230000 0.014386
299.296000 0.070732
87.377100 0.240001
25.678900 0.594797
3.740040 0.280802
83.1 A 4 1s 42.117500 0.113889
9.628370 0.920811
2.853320 -0.003274
84.1 A 4 1s 0.905661 1.000000
85.1 A 4 1s 0.255611 1.000000
86.1 A 4 1s 0.084500 1.000000
87.1 A 4 2px 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
88.1 A 4 2py 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
89.1 A 4 2pz 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
90.1 A 4 2px 0.905661 1.000000
91.1 A 4 2py 0.905661 1.000000
92.1 A 4 2pz 0.905661 1.000000
93.1 A 4 2px 0.255611 1.000000
94.1 A 4 2py 0.255611 1.000000
95.1 A 4 2pz 0.255611 1.000000
96.1 A 4 2px 0.084500 1.000000
97.1 A 4 2py 0.084500 1.000000
98.1 A 4 2pz 0.084500 1.000000
99.1 A 4 3d0 2.584000 1.000000
100.1 A 4 3d2- 2.584000 1.000000
101.1 A 4 3d1+ 2.584000 1.000000
102.1 A 4 3d2+ 2.584000 1.000000
103.1 A 4 3d1- 2.584000 1.000000
104.1 A 4 3d0 0.646000 1.000000
105.1 A 4 3d2- 0.646000 1.000000
106.1 A 4 3d1+ 0.646000 1.000000
107.1 A 4 3d2+ 0.646000 1.000000
108.1 A 4 3d1- 0.646000 1.000000
109.1 A 5 1s 8588.500000 0.001895
1297.230000 0.014386
299.296000 0.070732
87.377100 0.240001
25.678900 0.594797
3.740040 0.280802
110.1 A 5 1s 42.117500 0.113889
9.628370 0.920811
2.853320 -0.003274
111.1 A 5 1s 0.905661 1.000000
112.1 A 5 1s 0.255611 1.000000
113.1 A 5 1s 0.084500 1.000000
114.1 A 5 2px 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
115.1 A 5 2py 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
116.1 A 5 2pz 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
117.1 A 5 2px 0.905661 1.000000
118.1 A 5 2py 0.905661 1.000000
119.1 A 5 2pz 0.905661 1.000000
120.1 A 5 2px 0.255611 1.000000
121.1 A 5 2py 0.255611 1.000000
122.1 A 5 2pz 0.255611 1.000000
123.1 A 5 2px 0.084500 1.000000
124.1 A 5 2py 0.084500 1.000000
125.1 A 5 2pz 0.084500 1.000000
126.1 A 5 3d0 2.584000 1.000000
127.1 A 5 3d2- 2.584000 1.000000
128.1 A 5 3d1+ 2.584000 1.000000
129.1 A 5 3d2+ 2.584000 1.000000
130.1 A 5 3d1- 2.584000 1.000000
131.1 A 5 3d0 0.646000 1.000000
132.1 A 5 3d2- 0.646000 1.000000
133.1 A 5 3d1+ 0.646000 1.000000
134.1 A 5 3d2+ 0.646000 1.000000
135.1 A 5 3d1- 0.646000 1.000000
136.1 A 6 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
137.1 A 6 1s 0.325840 1.000000
138.1 A 6 1s 0.102741 1.000000
139.1 A 6 1s 0.036000 1.000000
140.1 A 6 2px 1.500000 1.000000
141.1 A 6 2py 1.500000 1.000000
142.1 A 6 2pz 1.500000 1.000000
143.1 A 6 2px 0.375000 1.000000
144.1 A 6 2py 0.375000 1.000000
145.1 A 6 2pz 0.375000 1.000000
146.1 A 7 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
147.1 A 7 1s 0.325840 1.000000
148.1 A 7 1s 0.102741 1.000000
149.1 A 7 1s 0.036000 1.000000
150.1 A 7 2px 1.500000 1.000000
151.1 A 7 2py 1.500000 1.000000
152.1 A 7 2pz 1.500000 1.000000
153.1 A 7 2px 0.375000 1.000000
154.1 A 7 2py 0.375000 1.000000
155.1 A 7 2pz 0.375000 1.000000
156.1 A 8 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
157.1 A 8 1s 0.325840 1.000000
158.1 A 8 1s 0.102741 1.000000
159.1 A 8 1s 0.036000 1.000000
160.1 A 8 2px 1.500000 1.000000
161.1 A 8 2py 1.500000 1.000000
162.1 A 8 2pz 1.500000 1.000000
163.1 A 8 2px 0.375000 1.000000
164.1 A 8 2py 0.375000 1.000000
165.1 A 8 2pz 0.375000 1.000000
166.1 A 9 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
167.1 A 9 1s 0.325840 1.000000
168.1 A 9 1s 0.102741 1.000000
169.1 A 9 1s 0.036000 1.000000
170.1 A 9 2px 1.500000 1.000000
171.1 A 9 2py 1.500000 1.000000
172.1 A 9 2pz 1.500000 1.000000
173.1 A 9 2px 0.375000 1.000000
174.1 A 9 2py 0.375000 1.000000
175.1 A 9 2pz 0.375000 1.000000
176.1 A 10 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
177.1 A 10 1s 0.325840 1.000000
178.1 A 10 1s 0.102741 1.000000
179.1 A 10 1s 0.036000 1.000000
180.1 A 10 2px 1.500000 1.000000
181.1 A 10 2py 1.500000 1.000000
182.1 A 10 2pz 1.500000 1.000000
183.1 A 10 2px 0.375000 1.000000
184.1 A 10 2py 0.375000 1.000000
185.1 A 10 2pz 0.375000 1.000000
186.1 A 11 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
187.1 A 11 1s 0.325840 1.000000
188.1 A 11 1s 0.102741 1.000000
189.1 A 11 1s 0.036000 1.000000
190.1 A 11 2px 1.500000 1.000000
191.1 A 11 2py 1.500000 1.000000
192.1 A 11 2pz 1.500000 1.000000
193.1 A 11 2px 0.375000 1.000000
194.1 A 11 2py 0.375000 1.000000
195.1 A 11 2pz 0.375000 1.000000

NUCLEAR CHARGE: 40
NUMBER OF PRIMITIVE AOS: 282
NUMBER OF SYMMETRY AOS: 272
NUMBER OF CONTRACTIONS: 195 ( 195A )
NUMBER OF CORE ORBITALS: 5 ( 5A )
NUMBER OF VALENCE ORBITALS: 26 ( 26A )

NUCLEAR REPULSION ENERGY 167.13383917

Eigenvalues of metric

1 0.377E-04 0.475E-04 0.494E-03 0.599E-03 0.760E-03 0.168E-02 0.204E-02 0.222E-02

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

639.631 MB (compressed) written to integral file ( 38.9%)

Node minimum: 75.235 MB, node maximum: 86.508 MB

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 22819728. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15992000 RECORD LENGTH: 524288

Memory used in sort: 16.55 MW

SORT1 READ 205486204. AND WROTE 17636089. INTEGRALS IN 52 RECORDS. CPU TIME: 2.31 SEC, REAL TIME: 2.42 SEC
SORT2 READ 140851173. AND WROTE 182605605. INTEGRALS IN 2360 RECORDS. CPU TIME: 0.38 SEC, REAL TIME: 0.46 SEC

Node minimum: 22817340. Node maximum: 22834062. integrals

OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.55 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER

2 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL INT RESTART
CPU TIMES * 4.31 4.19 0.03
REAL TIME * 7.30 SEC
DISK USED * 56.63 MB (local), 2.78 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: 20+ 20- 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)

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

Molecular orbital dump at record 2100.2

ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -266.58203348 522.878121 0.00000 0.79021 -2.85179 0 start
2 0.000D+00 0.501D-02 -266.69722632 522.806498 0.00000 1.00699 -2.31117 1 diag
3 0.580D-02 0.157D-02 -266.71468275 523.196981 0.00000 0.98583 -2.13495 2 diag
4 0.236D-02 0.730D-03 -266.71848580 523.319997 0.00000 1.02204 -1.94543 3 diag
5 0.953D-03 0.360D-03 -266.71982563 523.239056 0.00000 0.99284 -1.82073 4 diag
6 0.687D-03 0.158D-03 -266.72003381 523.325342 0.00000 1.00172 -1.78715 5 diag
7 0.168D-03 0.703D-04 -266.72010041 523.324514 0.00000 0.99315 -1.75920 6 diag
8 0.112D-03 0.323D-04 -266.72011912 523.312379 0.00000 0.99160 -1.75411 7 orth
9 0.390D-04 0.235D-04 -266.72013690 523.316898 0.00000 0.99046 -1.75239 8 diag
10 0.394D-04 0.193D-04 -266.72016269 523.313778 0.00000 0.98918 -1.75245 9 diag
11 0.748D-04 0.142D-04 -266.72018379 523.312710 0.00000 0.98824 -1.75333 9 diag
12 0.108D-03 0.659D-05 -266.72018784 523.312611 0.00000 0.98783 -1.75440 9 diag
13 0.597D-04 0.180D-05 -266.72018797 523.311770 0.00000 0.98779 -1.75471 9 diag
14 0.109D-04 0.360D-06 -266.72018797 523.311970 0.00000 0.98778 -1.75474 9 diag
15 0.105D-05 0.956D-07 -266.72018797 523.311949 0.00000 0.98778 -1.75474 0 orth

Final occupancy: 20

!RHF STATE 1.1 Energy -266.720187971701
Nuclear energy 167.13383917
One-electron energy -695.51000165
Two-electron energy 261.65597450
Virial quotient -1.00143239
!RHF STATE 1.1 Dipole moment 0.00000076 0.98777809 -1.75473859
Dipole moment /Debye 0.00000193 2.51051703 -4.45980850

Orbital energies:

1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.617229 -20.584804 -11.365954 -11.254340 -11.247908 -1.395123 -1.184028 -1.066892 -0.995815 -0.766272

11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
-0.664123 -0.662077 -0.639638 -0.578770 -0.573848 -0.561265 -0.514871 -0.497417 -0.478978 -0.449674

21.1 22.1
0.030185 0.051460

HOMO 20.1 -0.449674 = -12.2363eV
LUMO 21.1 0.030185 = 0.8214eV
LUMO-HOMO 0.479859 = 13.0576eV

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.55 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER

2 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL HF-SCF INT RESTART
CPU TIMES * 7.02 2.70 4.19 0.03
REAL TIME * 10.33 SEC
DISK USED * 59.39 MB (local), 2.80 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: 14 ( 14 )
Number of active orbitals: 11 ( 11 )
Number of external orbitals: 170 ( 170 )

State symmetry 1

Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 5
Number of CSFs: 60984 (213444 determinants, 213444 intermediate states)

Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
DIAGCI T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T

Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)

Wavefunction dump at record 2140.2

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

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

Number of orbital rotations: 4404 ( 154 Core/Active 2380 Core/Virtual 0 Active/Active 1870 Active/Virtual)
Total number of variables: 1071624

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

1 133 37 0 -266.66298460 -266.77734915 -0.11436455 0.55834403 0.00150606 0.01181805 0.12D+01 40.75
2 162 37 0 -266.78586564 -266.79021127 -0.00434563 0.04143062 0.00142267 0.01564158 0.46D+00 79.82
3 168 39 0 -266.79165478 -266.79848776 -0.00683299 0.01492061 0.00281151 0.02949565 0.82D+00 121.28
4 114 35 0 -266.80480310 -266.82646589 -0.02166279 0.10053787 0.00147617 0.00629089 0.64D+00 158.66
5 117 28 0 -266.82672125 -266.82708000 -0.00035875 0.00917302 0.00022860 0.00192574 0.11D+00 187.89
6 157 26 0 -266.82708720 -266.82709147 -0.00000427 0.00143038 0.00003835 0.00032647 0.21D-01 215.56
7 61 27 0 -266.82709148 -266.82709149 -0.00000001 0.00003158 0.00000075 0.00000595 0.12D-02 242.00
8 22 12 0 -266.82709149 -266.82709149 -0.00000000 0.00000053 0.00000013 0.00000095 0.15D-04 256.00

** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.14D-06

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

!MCSCF STATE 1.1 Energy -266.867300616087
Nuclear energy 167.13383917
Kinetic energy 266.73614563
One electron energy -695.39895401
Two electron energy 261.39781422
Virial ratio 2.00049170

!MCSCF STATE 1.1 Dipole moment 0.00000165 0.77297877 -1.48767619
Dipole moment /Debye 0.00000420 1.96458738 -3.78104806

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

!MCSCF STATE 2.1 Energy -266.840619419398
Nuclear energy 167.13383917
Kinetic energy 266.92764335
One electron energy -695.72688175
Two electron energy 261.75242316
Virial ratio 1.99967398

!MCSCF STATE 2.1 Dipole moment 0.00000160 0.78540764 -1.26884745
Dipole moment /Debye 0.00000407 1.99617634 -3.22487731

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

!MCSCF STATE 3.1 Energy -266.840376787878
Nuclear energy 167.13383917
Kinetic energy 266.91267405
One electron energy -695.67344127
Two electron energy 261.69922531
Virial ratio 1.99972914

!MCSCF STATE 3.1 Dipole moment 0.00000176 0.78423729 -1.25982902
Dipole moment /Debye 0.00000447 1.99320182 -3.20195623

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

!MCSCF STATE 4.1 Energy -266.793604508600
Nuclear energy 167.13383917
Kinetic energy 267.15685147
One electron energy -696.12052757
Two electron energy 262.19308389
Virial ratio 1.99864032

!MCSCF STATE 4.1 Dipole moment 0.00000174 0.81845890 -0.88709254
Dipole moment /Debye 0.00000442 2.08017876 -2.25461666

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

!MCSCF STATE 5.1 Energy -266.793556135685
Nuclear energy 167.13383917
Kinetic energy 267.15676981
One electron energy -696.12020365
Two electron energy 262.19280834
Virial ratio 1.99864045

!MCSCF STATE 5.1 Dipole moment 0.00000174 0.81841661 -0.88704757
Dipole moment /Debye 0.00000442 2.08007129 -2.25450237

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

!MCSCF expec <1.1|DMX|1.1> 0.000001652342 au = 0.000004199558 Debye
!MCSCF trans <2.1|DMX|1.1> -0.006791669303 au = -0.017261570868 Debye
!MCSCF expec <2.1|DMX|2.1> 0.000001600725 au = 0.000004068371 Debye
!MCSCF trans <3.1|DMX|1.1> 0.000000302816 au = 0.000000769630 Debye
!MCSCF trans <3.1|DMX|2.1> -0.000792083329 au = -0.002013143147 Debye
!MCSCF expec <3.1|DMX|3.1> 0.000001757328 au = 0.000004466389 Debye
!MCSCF trans <4.1|DMX|1.1> 0.000000014841 au = 0.000000037719 Debye
!MCSCF trans <4.1|DMX|2.1> -0.007809250562 au = -0.019847835044 Debye
!MCSCF trans <4.1|DMX|3.1> 0.000000233419 au = 0.000000593253 Debye
!MCSCF expec <4.1|DMX|4.1> 0.000001737662 au = 0.000004416406 Debye
!MCSCF trans <5.1|DMX|1.1> -0.000667941277 au = -0.001697626192 Debye
!MCSCF trans <5.1|DMX|2.1> 0.000000232558 au = 0.000000591065 Debye
!MCSCF trans <5.1|DMX|3.1> 0.007752908724 au = 0.019704637754 Debye
!MCSCF trans <5.1|DMX|4.1> 0.000005991583 au = 0.000015228088 Debye
!MCSCF expec <5.1|DMX|5.1> 0.000001737834 au = 0.000004416844 Debye

!MCSCF expec <1.1|DMY|1.1> 0.772978769515 au = 1.964587381023 Debye
!MCSCF trans <2.1|DMY|1.1> -0.000000416879 au = -0.000001059531 Debye
!MCSCF expec <2.1|DMY|2.1> 0.785407635729 au = 1.996176338816 Debye
!MCSCF trans <3.1|DMY|1.1> -0.009334113659 au = -0.023723396593 Debye
!MCSCF trans <3.1|DMY|2.1> -0.000000075472 au = -0.000000191818 Debye
!MCSCF expec <3.1|DMY|3.1> 0.784237294029 au = 1.993201821759 Debye
!MCSCF trans <4.1|DMY|1.1> -0.001169100217 au = -0.002971361729 Debye
!MCSCF trans <4.1|DMY|2.1> 0.000000368214 au = 0.000000935846 Debye
!MCSCF trans <4.1|DMY|3.1> 0.012349370349 au = 0.031386912691 Debye
!MCSCF expec <4.1|DMY|4.1> 0.818458895315 au = 2.080178759155 Debye
!MCSCF trans <5.1|DMY|1.1> -0.000000016337 au = -0.000000041522 Debye
!MCSCF trans <5.1|DMY|2.1> 0.012503491658 au = 0.031778624327 Debye
!MCSCF trans <5.1|DMY|3.1> -0.000000371405 au = -0.000000943955 Debye
!MCSCF expec <5.1|DMY|5.1> 0.818416611600 au = 2.080071291711 Debye

!MCSCF expec <1.1|DMZ|1.1> -1.487676191671 au = -3.781048055228 Debye
!MCSCF trans <2.1|DMZ|1.1> -0.000000588611 au = -0.000001496001 Debye
!MCSCF expec <2.1|DMZ|2.1> -1.268847454386 au = -3.224877313118 Debye
!MCSCF trans <3.1|DMZ|1.1> -0.015773032856 au = -0.040088424847 Debye
!MCSCF trans <3.1|DMZ|2.1> 0.000000414915 au = 0.000001054540 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.259829017135 au = -3.201956233371 Debye
!MCSCF trans <4.1|DMZ|1.1> 0.000813734432 au = 0.002068171159 Debye
!MCSCF trans <4.1|DMZ|2.1> 0.000000867724 au = 0.000002205391 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.025222291701 au = 0.064104472140 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.887092541871 au = -2.254616662569 Debye
!MCSCF trans <5.1|DMZ|1.1> 0.000000149158 au = 0.000000379098 Debye
!MCSCF trans <5.1|DMZ|2.1> 0.025642920281 au = 0.065173533327 Debye
!MCSCF trans <5.1|DMZ|3.1> -0.000000873375 au = -0.000002219752 Debye
!MCSCF expec <5.1|DMZ|5.1> -0.887047571649 au = -2.254502367152 Debye

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

Orbital Occupation Energy Coefficients
1.1 2.00000 -20.62555 5 1s 0.55155 5 1s 0.47185
2.1 2.00000 -20.54148 4 1s 0.55135 4 1s 0.47164
3.1 2.00000 -11.32224 2 1s 0.56337 2 1s 0.46650
4.1 2.00000 -11.23669 3 1s 0.56327 3 1s 0.46648
5.1 2.00000 -11.23067 1 1s 0.56345 1 1s 0.46682
6.1 2.00000 -1.22923 1 1s 0.29354 4 1s 0.29274 4 1s 0.28397 5 1s 0.50301 5 1s 0.41479
7.1 2.00000 -1.15763 4 1s -0.39940 4 1s -0.39876 5 1s 0.37075 5 1s 0.31426
8.1 2.00000 -1.03585 3 1s 0.31803 4 1s -0.25359 4 1s -0.25392
9.1 2.00000 -0.93327 1 1s 0.31761
10.1 2.00000 -0.70101 2 1s -0.29505
11.1 2.00000 -0.60719 11 1s 0.23753
12.1 2.00000 -0.59814 1 2px 0.21037
13.1 2.00000 -0.56807 3 2pz 0.21794
14.1 2.00000 -0.56536 3 2px -0.21965
15.1 1.98305 -0.63790 1 2py 0.26111 8 1s -0.27802
16.1 1.97963 -0.52130 1 1s 0.29733 3 1s -0.36590 4 2py 0.29019 4 2pz 0.27923 4 2py 0.28144
4 2pz 0.26638
17.1 1.97485 -0.81080 4 2pz 0.25052
18.1 1.94466 -0.49251 4 2px -0.36135 4 2px -0.30915
19.1 1.37973 -0.33718 5 2py 0.29325 5 2py 0.44904 5 2py 0.39805
20.1 1.37773 -0.33568 5 2px 0.30653 5 2px 0.47021 5 2px 0.41343
21.1 1.24412 -0.24857 5 2pz 0.29428 5 2pz 0.44839 5 2pz 0.40487
22.1 0.05613 0.35557 2 2px 0.40432 2 2px 0.28686 4 2px -0.35464 4 2px -0.46835
23.1 0.02566 0.91720 2 1s -0.54005 2 1s -0.26665 2 2py 0.35103 2 2pz -0.39954 4 1s 0.40240
4 1s 0.33668 4 2py 0.30139 4 2pz -0.28855 4 2py 0.38432 4 2pz -0.37498
24.1 0.01757 0.96540 1 1s -0.52204 1 1s -0.38126 1 1s -0.45580 1 2py 0.43560 2 2py -0.30196
2 2pz -0.25341 3 1s 0.48768 4 1s -0.27936 4 2pz 0.29271 4 2pz 0.28231
4 2py -0.34787 4 2pz -0.31320 8 1s 0.25338 8 1s 0.62786
25.1 0.01686 0.94022 1 1s -0.43896 1 1s 0.53325 1 2py 0.25307 1 2py 0.47400 3 1s -0.28405
4 2py -0.25270 4 2py 0.32304 4 2pz 0.31341 8 1s 0.32360 8 1s 0.76364
26.1 -0.00000 0.03687 1 1s -12.46073 1 2py -1.04523 1 2pz -1.58905 2 1s 0.27811 2 1s 11.54356
2 2pz -3.03524 3 1s -0.32858 3 1s -8.69406 3 2py 0.48669 3 2pz 0.70895
5 1s 0.32095 6 1s 0.44300 6 1s 1.46939 7 1s 0.44300 7 1s 1.46942
8 1s 0.42349 8 1s 0.74417 9 1s 0.58502 9 1s 1.26134 10 1s 0.58503
10 1s 1.26137 11 1s 0.47262 11 1s 2.36235
27.1 -0.00000 0.06155 1 2px 0.27100 1 2px -1.55092 2 2px 0.43124 3 2px -1.19716 6 1s 0.30182
6 1s -3.52081 7 1s -0.30188 7 1s 3.52045 9 1s -2.31923 10 1s 2.31972
28.1 -0.00000 0.06241 1 1s -7.33534 1 2py -0.61229 2 1s -0.32593 2 1s -1.63345 2 2py -0.99965
2 2pz -0.79689 3 1s 9.64885 3 2py -1.32315 3 2pz 1.44690 6 1s 0.40625
6 1s 2.32728 7 1s 0.40620 7 1s 2.32785 8 1s 0.33536 8 1s 0.50869
9 1s -0.75934 9 1s -2.95339 10 1s -0.75939 10 1s -2.95308 11 1s 0.33724
29.1 -0.00000 0.07064 1 1s -0.26560 1 2py 0.34149 1 2py -1.17215 1 2pz -0.85918 2 1s -3.45547
2 2py -2.64103 2 2pz -2.25686 3 1s 0.33162 3 1s 6.96040 3 2py -2.90006
3 2pz 2.30057 4 1s -0.25015 6 1s -0.34469 7 1s -0.34471 8 1s -3.38091
9 1s -0.26482 9 1s -2.36604 10 1s -0.26483 10 1s -2.36606 11 1s -0.39257
11 1s 5.94430
30.1 -0.00000 0.08913 1 2px -1.33951 3 2px -0.26831 3 2px 1.33533 6 1s 0.27782 6 1s -3.15343
7 1s -0.27788 7 1s 3.15396 9 1s -0.38756 9 1s 3.99392 10 1s 0.38748
10 1s -3.99366
31.1 -0.00000 0.08967 1 1s 8.73176 1 2py 0.34634 1 2py -1.00401 1 2pz 2.75502 2 1s -17.35169
2 2py -2.23851 2 2pz 2.56505 3 1s 11.78341 3 2py -2.30747 3 2pz -2.86139
5 1s -0.35632 6 1s -0.26712 6 1s 2.64568 7 1s -0.26707 7 1s 2.64502
8 1s -5.69593 9 1s -0.37645 9 1s 1.32497 10 1s -0.37653 10 1s 1.32584
11 1s -4.54645
32.1 -0.00000 0.10935 1 1s 16.97668 1 2py -0.27614 1 2py 2.27645 1 2pz 5.20994 2 1s 0.54901
2 1s -24.48302 2 2py -0.33581 2 2py -1.03843 2 2pz 6.49646 3 1s 0.35115
3 1s 10.49508 3 2py -2.70099 3 2pz -1.55933 4 1s -1.00274 4 2pz 0.27918
5 1s -0.99668 5 2pz 0.30852 8 1s -0.60445 8 1s 0.99308 9 1s -0.42845
9 1s -0.89258 10 1s -0.42846 10 1s -0.89256 11 1s -0.64675 11 1s 0.47411
33.1 -0.00000 0.14166 1 2px -0.78673 2 2px -2.45548 3 2px 3.90682 4 2px 0.49526 6 1s -0.39583
6 1s -0.95160 7 1s 0.39579 7 1s 0.95110 9 1s 0.89076 9 1s 2.29683
10 1s -0.89089 10 1s -2.29688
34.1 -0.00000 0.14206 1 1s 8.45362 1 2pz -0.38617 1 2py -2.95873 1 2pz 5.08160 2 1s 0.26056
2 1s 11.72390 2 2py 11.29108 2 2pz 4.38018 3 1s -22.41147 3 2py 6.89402
3 2pz -0.77337 4 2py -0.65073 5 1s 0.70253 5 2pz -0.46123 6 1s 2.36539
7 1s 2.36560 8 1s -0.73136 8 1s -2.02166 9 1s 0.62968 10 1s 0.62951
11 1s -0.42284 11 1s -2.01928
35.1 -0.00000 0.16274 1 1s 7.30849 1 2py 0.27947 1 2py 2.21426 1 2pz 2.69706 2 1s -0.26375
2 1s 4.81338 2 2py -0.89652 2 2py 1.21918 2 2pz 4.36509 3 1s 0.98908
3 1s -4.55231 3 2py -0.83658 3 2pz -0.28128 3 2py 5.87283 3 2pz 1.69095
4 1s -2.10161 4 2pz 0.69160 5 1s -0.60173 5 2pz 0.28262 6 1s -0.37208
6 1s 1.52937 7 1s -0.37207 7 1s 1.52944 8 1s 0.43287 8 1s -0.75692
9 1s -2.42168 10 1s -2.42172 11 1s -2.47695
36.1 -0.00000 0.16972 1 1s -0.55746 1 1s 7.17145 1 2py -0.44231 1 2pz -0.57925 1 2py 3.94466
1 2pz 4.92537 2 1s -19.77384 2 2py 0.29006 2 2pz -0.89931 2 2py 0.26411
2 2pz -0.32128 3 1s 3.72415 3 2py -1.54518 3 2pz 1.80482 4 1s 3.64923
4 2py 0.65288 6 1s -0.30587 6 1s 0.82173 7 1s -0.30586 7 1s 0.82179
8 1s 0.32688 8 1s 4.06485 9 1s 0.28190 10 1s 0.28194 11 1s 0.60753
11 1s -0.29828
37.1 -0.00000 0.17904 1 2px -2.13578 2 2px -0.36825 2 2px 3.42039 3 2px 1.66633 4 2px -0.65523
6 1s -0.36891 7 1s 0.36889 9 1s 0.56012 9 1s 3.54457 10 1s -0.56008
10 1s -3.54459
38.1 -0.00000 0.18201 1 1s 0.38580 1 1s 21.26612 1 2py -0.37392 1 2pz 0.32347 1 2py 2.59223
1 2pz 2.56589 2 1s -1.13211 2 1s -23.56246 2 2py -0.37621 2 2pz 5.16793
3 1s 19.68668 3 2py -0.33619 3 2py -0.56825 3 2pz -2.51096 4 1s 0.53753
5 1s -0.35211 6 1s -1.03450 6 1s -2.04570 7 1s -1.03461 7 1s -2.04634
8 1s -1.14669 8 1s 0.55239 9 1s -1.31063 9 1s -1.49824 10 1s -1.31070
10 1s -1.49843 11 1s -2.04575 11 1s -5.38777
39.1 -0.00000 0.18454 1 2px 0.32153 1 2px -6.43554 2 2px 3.71759 3 2px -3.52282 4 2px -0.26901
6 1s -1.03325 6 1s -5.99354 7 1s 1.03315 7 1s 5.99332 9 1s -0.44286
9 1s -2.03304 10 1s 0.44272 10 1s 2.03292
40.1 -0.00000 0.19250 1 1s -0.61404 1 1s -37.68966 1 2pz -0.36261 1 2pz -7.81941 2 1s 0.84566
2 1s 16.80399 2 2py -11.19744 2 2pz -10.30930 3 1s -0.25355 3 1s 12.20664
3 2py -1.08473 3 2pz -4.44662 4 1s -0.76065 4 2py 0.66743 4 2pz -0.31784
5 1s 1.83604 5 2pz -0.94742 6 1s 1.05164 6 1s 1.24942 7 1s 1.05165
7 1s 1.24949 8 1s 2.12027 8 1s 2.24110 9 1s 0.87539 9 1s 2.91521
10 1s 0.87541 10 1s 2.91527 11 1s -0.77957 11 1s -5.82299
41.1 -0.00000 0.21156 1 1s 0.29154 1 1s 42.03934 1 2py 5.00875 1 2pz 8.34025 2 1s 3.07553
2 2py 0.73714 2 2py 17.31909 2 2pz 18.35534 3 1s -0.66233 3 1s -47.54682
3 2py 13.18875 3 2pz -5.63013 4 1s 0.55659 4 2py -0.27871 4 2pz -0.95493
5 1s 0.52496 5 2py 0.42099 5 2pz -0.31842 6 1s -1.43949 6 1s -1.73546
7 1s -1.43949 7 1s -1.73541 8 1s -0.63282 8 1s 2.54946 9 1s 2.25194
9 1s 4.39826 10 1s 2.25197 10 1s 4.39832 11 1s 0.49244 11 1s -6.88266
42.1 -0.00000 0.22808 1 1s 32.18479 1 2py 0.67994 1 2pz 10.28748 2 1s -0.25933 2 1s -37.33900
2 2py -0.31980 2 2pz -0.65818 2 2py 8.17374 2 2pz 17.04153 3 1s 1.01767
3 1s 6.56537 3 2py -0.48501 3 2py 1.49706 3 2pz -4.31803 4 1s 2.15827
4 2py -0.30458 4 2pz -1.23461 5 1s -1.06417 5 2py -0.31829 5 2pz 0.82010
6 1s 0.74764 6 1s 3.35458 7 1s 0.74764 7 1s 3.35458 8 1s -1.15475
9 1s -1.06464 9 1s -0.89228 10 1s -1.06464 10 1s -0.89230 11 1s -1.06306
11 1s -5.05799
43.1 -0.00000 0.23790 1 1s -0.35205 1 1s -0.96566 1 2py 2.61307 1 2pz 1.50063 2 1s 41.63837
2 2py -0.35547 2 2pz 0.34764 2 2py 18.73135 2 2pz 7.63548 3 1s -0.27007
3 1s -45.61690 3 2pz -0.36206 3 2py 11.94558 3 2pz 4.14045 4 1s -2.26477
4 2py -1.86033 4 2pz -1.26059 5 1s 0.25908 5 2pz -0.30131 6 1s 0.26777
7 1s 0.26778 8 1s 2.15778 8 1s 6.63204 9 1s 0.36349 9 1s -2.07598
10 1s 0.36348 10 1s -2.07596 11 1s 0.30649 11 1s 1.15562
44.1 -0.00000 0.27755 1 2px 1.62804 1 2px -1.03268 3 2px -1.36452 3 2px 1.41841 4 2px 0.41213
6 1s 0.32700 6 1s 1.90941 6 1s -2.44189 7 1s -0.32700 7 1s -1.90940
7 1s 2.44185 9 1s -0.34905 9 1s -1.57107 9 1s 2.71455 10 1s 0.34906
10 1s 1.57106 10 1s -2.71462
45.1 -0.00000 0.28383 1 1s -0.50353 1 1s -47.14801 1 2pz 0.55407 1 2py -3.31483 1 2pz -10.89795
2 1s -1.51366 2 1s 37.84562 2 2py -8.49761 2 2pz -18.30748 3 1s 0.49421
3 1s 5.80869 3 2py -0.47185 3 2pz 0.66542 3 2py -1.60005 3 2pz 2.17992
4 1s 1.31712 4 2py 0.61491 4 2pz 1.71749 5 1s -0.29203 5 1s 0.44446
5 2pz -0.38218 5 2py 0.41427 5 2pz 1.62849 6 1s 1.06213 6 1s -0.29156
7 1s 1.06214 7 1s -0.29157 8 1s 1.11071 8 1s 0.97726 11 1s 0.46764
11 1s 1.00263

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

CI vector
=========

22222200000 0.9152342 0.0000008 0.0195883 -0.0000078 -0.0000001
22222020000 -0.2226043 -0.0000002 -0.0031080 0.6884361 -0.0000412
2222ab20000 0.0000001 0.0017390 0.0000000 0.0000411 0.6867059
2222ba20000 -0.0000001 -0.0017390 -0.0000000 -0.0000411 -0.6867059
22222ab0000 -0.0000005 0.6859722 -0.0000047 -0.0000000 -0.0014091
22222ba0000 0.0000005 -0.6859722 0.0000047 0.0000000 0.0014091
2222a2b0000 -0.0149001 0.0000047 0.6857749 -0.0008834 0.0000000
2222b2a0000 0.0149001 -0.0000047 -0.6857749 0.0008834 -0.0000000
22220220000 -0.2235060 -0.0000001 -0.0055255 -0.6849806 0.0000411
22202202000 -0.1211453 -0.0000001 -0.0023761 -0.0000057 0.0000000
22202022000 0.0301204 0.0000000 0.0004136 -0.0931504 0.0000056
2220ab22000 -0.0000000 -0.0003520 -0.0000000 -0.0000056 -0.0930995
2220ba22000 0.0000000 0.0003520 0.0000000 0.0000056 0.0930995
22200222000 0.0302951 0.0000000 0.0009892 0.0930422 -0.0000056
2220a2b2000 0.0021112 -0.0000006 -0.0923206 -0.0000285 -0.0000000
2220b2a2000 -0.0021112 0.0000006 0.0923206 0.0000285 0.0000000
22202ab2000 0.0000001 -0.0921950 0.0000006 0.0000000 0.0000468
22202ba2000 -0.0000001 0.0921950 -0.0000006 -0.0000000 -0.0000468
22022200200 -0.0602469 -0.0000001 -0.0013223 -0.0000014 0.0000000
22ba220ba00 -0.0529871 -0.0000000 -0.0010902 0.0000059 0.0000000
22ab220ab00 -0.0529871 -0.0000000 -0.0010902 0.0000059 0.0000000

TOTAL ENERGIES -266.86730062 -266.84061942 -266.84037679
-266.79360451 -266.79355614

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 180.71 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL MULTI HF-SCF INT RESTART
CPU TIMES * 284.17 277.14 2.70 4.19 0.03
REAL TIME * 299.47 SEC
DISK USED * 205.80 MB (local), 3.97 GB (total)
SF USED * 794.35 MB
GA USED * 190.19 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING RD(1) = 2.18042000
SETTING RD(2) = 2.28042000
SETTING RD(3) = 2.38042000
SETTING RD(4) = 2.48042000
SETTING RD(5) = 2.58042000
SETTING RD(6) = 2.68042000

DO I = 1.00000000
SETTING OO5 = 2.18042000

Recomputing integrals since geometry changed

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: 2.3376941 3.0351668 9.0563928 GHz (calculated with average atomic masses)

Point group C1

ATOMIC COORDINATES

NR ATOM CHARGE X Y Z

1 C 6.00 0.000000186 -0.909727949 -3.809894452
2 C 6.00 0.000000326 0.062576085 -1.174261195
3 C 6.00 0.000000613 2.762797446 -0.491871601
4 O 8.00 0.000000182 -1.593624478 0.550901952
5 O 8.00 0.000000376 -0.277655894 4.455501180
6 H 1.00 -1.658657967 -0.214075986 -4.823893878
7 H 1.00 1.658655416 -0.214077599 -4.823892072
8 H 1.00 -0.000000024 -2.963344081 -3.830204119
9 H 1.00 -1.635081882 3.150894675 0.709855139
10 H 1.00 1.635061464 3.150926135 0.709848438
11 H 1.00 0.000000711 3.965625927 -2.155737165

Bond lengths in Bohr (Angstrom)

1-2 2.809259298 1-6 2.064769566 1-7 2.064765786 1-8 2.053716558 2-3 2.785112377
( 1.486596000) ( 1.092629000) ( 1.092627000) ( 1.086780000) ( 1.473818000)

2- 4 2.391482426 3- 9 2.065977101 3-10 2.065961983 3-11 2.053106176
( 1.265518000) ( 1.093268000) ( 1.093260000) ( 1.086457000)

Bond angles

1-2-3 124.43200000 1-2-4 115.91900000 2-1-6 110.12900000 2-1-7 110.12900000

2- 1- 8 110.81600000 2- 3- 9 108.94400000 2- 3-10 108.94500000 2- 3-11 111.68100000

3-2-4 119.64900000 6-1-7 106.89547495 6-1-8 109.39276030 7-1-8 109.39276030

9- 3-10 104.63882434 9- 3-11 111.18269158 10- 3-11 111.18213967

BASIS DATA

Nr Sym Nuc Type Exponents Contraction coefficients

1.1 A 1 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
2.1 A 1 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
3.1 A 1 1s 0.483456 1.000000
4.1 A 1 1s 0.145585 1.000000
5.1 A 1 1s 0.043800 1.000000
6.1 A 1 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
7.1 A 1 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
8.1 A 1 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
9.1 A 1 2px 0.483456 1.000000
10.1 A 1 2py 0.483456 1.000000
11.1 A 1 2pz 0.483456 1.000000
12.1 A 1 2px 0.145585 1.000000
13.1 A 1 2py 0.145585 1.000000
14.1 A 1 2pz 0.145585 1.000000
15.1 A 1 2px 0.043800 1.000000
16.1 A 1 2py 0.043800 1.000000
17.1 A 1 2pz 0.043800 1.000000
18.1 A 1 3d0 1.252000 1.000000
19.1 A 1 3d2- 1.252000 1.000000
20.1 A 1 3d1+ 1.252000 1.000000
21.1 A 1 3d2+ 1.252000 1.000000
22.1 A 1 3d1- 1.252000 1.000000
23.1 A 1 3d0 0.313000 1.000000
24.1 A 1 3d2- 0.313000 1.000000
25.1 A 1 3d1+ 0.313000 1.000000
26.1 A 1 3d2+ 0.313000 1.000000
27.1 A 1 3d1- 0.313000 1.000000
28.1 A 2 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
29.1 A 2 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
30.1 A 2 1s 0.483456 1.000000
31.1 A 2 1s 0.145585 1.000000
32.1 A 2 1s 0.043800 1.000000
33.1 A 2 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
34.1 A 2 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
35.1 A 2 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
36.1 A 2 2px 0.483456 1.000000
37.1 A 2 2py 0.483456 1.000000
38.1 A 2 2pz 0.483456 1.000000
39.1 A 2 2px 0.145585 1.000000
40.1 A 2 2py 0.145585 1.000000
41.1 A 2 2pz 0.145585 1.000000
42.1 A 2 2px 0.043800 1.000000
43.1 A 2 2py 0.043800 1.000000
44.1 A 2 2pz 0.043800 1.000000
45.1 A 2 3d0 1.252000 1.000000
46.1 A 2 3d2- 1.252000 1.000000
47.1 A 2 3d1+ 1.252000 1.000000
48.1 A 2 3d2+ 1.252000 1.000000
49.1 A 2 3d1- 1.252000 1.000000
50.1 A 2 3d0 0.313000 1.000000
51.1 A 2 3d2- 0.313000 1.000000
52.1 A 2 3d1+ 0.313000 1.000000
53.1 A 2 3d2+ 0.313000 1.000000
54.1 A 2 3d1- 0.313000 1.000000
55.1 A 3 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
56.1 A 3 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
57.1 A 3 1s 0.483456 1.000000
58.1 A 3 1s 0.145585 1.000000
59.1 A 3 1s 0.043800 1.000000
60.1 A 3 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
61.1 A 3 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
62.1 A 3 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
63.1 A 3 2px 0.483456 1.000000
64.1 A 3 2py 0.483456 1.000000
65.1 A 3 2pz 0.483456 1.000000
66.1 A 3 2px 0.145585 1.000000
67.1 A 3 2py 0.145585 1.000000
68.1 A 3 2pz 0.145585 1.000000
69.1 A 3 2px 0.043800 1.000000
70.1 A 3 2py 0.043800 1.000000
71.1 A 3 2pz 0.043800 1.000000
72.1 A 3 3d0 1.252000 1.000000
73.1 A 3 3d2- 1.252000 1.000000
74.1 A 3 3d1+ 1.252000 1.000000
75.1 A 3 3d2+ 1.252000 1.000000
76.1 A 3 3d1- 1.252000 1.000000
77.1 A 3 3d0 0.313000 1.000000
78.1 A 3 3d2- 0.313000 1.000000
79.1 A 3 3d1+ 0.313000 1.000000
80.1 A 3 3d2+ 0.313000 1.000000
81.1 A 3 3d1- 0.313000 1.000000
82.1 A 4 1s 8588.500000 0.001895
1297.230000 0.014386
299.296000 0.070732
87.377100 0.240001
25.678900 0.594797
3.740040 0.280802
83.1 A 4 1s 42.117500 0.113889
9.628370 0.920811
2.853320 -0.003274
84.1 A 4 1s 0.905661 1.000000
85.1 A 4 1s 0.255611 1.000000
86.1 A 4 1s 0.084500 1.000000
87.1 A 4 2px 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
88.1 A 4 2py 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
89.1 A 4 2pz 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
90.1 A 4 2px 0.905661 1.000000
91.1 A 4 2py 0.905661 1.000000
92.1 A 4 2pz 0.905661 1.000000
93.1 A 4 2px 0.255611 1.000000
94.1 A 4 2py 0.255611 1.000000
95.1 A 4 2pz 0.255611 1.000000
96.1 A 4 2px 0.084500 1.000000
97.1 A 4 2py 0.084500 1.000000
98.1 A 4 2pz 0.084500 1.000000
99.1 A 4 3d0 2.584000 1.000000
100.1 A 4 3d2- 2.584000 1.000000
101.1 A 4 3d1+ 2.584000 1.000000
102.1 A 4 3d2+ 2.584000 1.000000
103.1 A 4 3d1- 2.584000 1.000000
104.1 A 4 3d0 0.646000 1.000000
105.1 A 4 3d2- 0.646000 1.000000
106.1 A 4 3d1+ 0.646000 1.000000
107.1 A 4 3d2+ 0.646000 1.000000
108.1 A 4 3d1- 0.646000 1.000000
109.1 A 5 1s 8588.500000 0.001895
1297.230000 0.014386
299.296000 0.070732
87.377100 0.240001
25.678900 0.594797
3.740040 0.280802
110.1 A 5 1s 42.117500 0.113889
9.628370 0.920811
2.853320 -0.003274
111.1 A 5 1s 0.905661 1.000000
112.1 A 5 1s 0.255611 1.000000
113.1 A 5 1s 0.084500 1.000000
114.1 A 5 2px 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
115.1 A 5 2py 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
116.1 A 5 2pz 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
117.1 A 5 2px 0.905661 1.000000
118.1 A 5 2py 0.905661 1.000000
119.1 A 5 2pz 0.905661 1.000000
120.1 A 5 2px 0.255611 1.000000
121.1 A 5 2py 0.255611 1.000000
122.1 A 5 2pz 0.255611 1.000000
123.1 A 5 2px 0.084500 1.000000
124.1 A 5 2py 0.084500 1.000000
125.1 A 5 2pz 0.084500 1.000000
126.1 A 5 3d0 2.584000 1.000000
127.1 A 5 3d2- 2.584000 1.000000
128.1 A 5 3d1+ 2.584000 1.000000
129.1 A 5 3d2+ 2.584000 1.000000
130.1 A 5 3d1- 2.584000 1.000000
131.1 A 5 3d0 0.646000 1.000000
132.1 A 5 3d2- 0.646000 1.000000
133.1 A 5 3d1+ 0.646000 1.000000
134.1 A 5 3d2+ 0.646000 1.000000
135.1 A 5 3d1- 0.646000 1.000000
136.1 A 6 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
137.1 A 6 1s 0.325840 1.000000
138.1 A 6 1s 0.102741 1.000000
139.1 A 6 1s 0.036000 1.000000
140.1 A 6 2px 1.500000 1.000000
141.1 A 6 2py 1.500000 1.000000
142.1 A 6 2pz 1.500000 1.000000
143.1 A 6 2px 0.375000 1.000000
144.1 A 6 2py 0.375000 1.000000
145.1 A 6 2pz 0.375000 1.000000
146.1 A 7 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
147.1 A 7 1s 0.325840 1.000000
148.1 A 7 1s 0.102741 1.000000
149.1 A 7 1s 0.036000 1.000000
150.1 A 7 2px 1.500000 1.000000
151.1 A 7 2py 1.500000 1.000000
152.1 A 7 2pz 1.500000 1.000000
153.1 A 7 2px 0.375000 1.000000
154.1 A 7 2py 0.375000 1.000000
155.1 A 7 2pz 0.375000 1.000000
156.1 A 8 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
157.1 A 8 1s 0.325840 1.000000
158.1 A 8 1s 0.102741 1.000000
159.1 A 8 1s 0.036000 1.000000
160.1 A 8 2px 1.500000 1.000000
161.1 A 8 2py 1.500000 1.000000
162.1 A 8 2pz 1.500000 1.000000
163.1 A 8 2px 0.375000 1.000000
164.1 A 8 2py 0.375000 1.000000
165.1 A 8 2pz 0.375000 1.000000
166.1 A 9 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
167.1 A 9 1s 0.325840 1.000000
168.1 A 9 1s 0.102741 1.000000
169.1 A 9 1s 0.036000 1.000000
170.1 A 9 2px 1.500000 1.000000
171.1 A 9 2py 1.500000 1.000000
172.1 A 9 2pz 1.500000 1.000000
173.1 A 9 2px 0.375000 1.000000
174.1 A 9 2py 0.375000 1.000000
175.1 A 9 2pz 0.375000 1.000000
176.1 A 10 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
177.1 A 10 1s 0.325840 1.000000
178.1 A 10 1s 0.102741 1.000000
179.1 A 10 1s 0.036000 1.000000
180.1 A 10 2px 1.500000 1.000000
181.1 A 10 2py 1.500000 1.000000
182.1 A 10 2pz 1.500000 1.000000
183.1 A 10 2px 0.375000 1.000000
184.1 A 10 2py 0.375000 1.000000
185.1 A 10 2pz 0.375000 1.000000
186.1 A 11 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
187.1 A 11 1s 0.325840 1.000000
188.1 A 11 1s 0.102741 1.000000
189.1 A 11 1s 0.036000 1.000000
190.1 A 11 2px 1.500000 1.000000
191.1 A 11 2py 1.500000 1.000000
192.1 A 11 2pz 1.500000 1.000000
193.1 A 11 2px 0.375000 1.000000
194.1 A 11 2py 0.375000 1.000000
195.1 A 11 2pz 0.375000 1.000000

NUCLEAR CHARGE: 40
NUMBER OF PRIMITIVE AOS: 282
NUMBER OF SYMMETRY AOS: 272
NUMBER OF CONTRACTIONS: 195 ( 195A )
NUMBER OF CORE ORBITALS: 5 ( 5A )
NUMBER OF VALENCE ORBITALS: 26 ( 26A )

NUCLEAR REPULSION ENERGY 164.15757683

Eigenvalues of metric

1 0.381E-04 0.473E-04 0.506E-03 0.604E-03 0.808E-03 0.166E-02 0.205E-02 0.224E-02

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

628.621 MB (compressed) written to integral file ( 38.2%)

Node minimum: 70.779 MB, node maximum: 91.750 MB

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 22819728. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15992000 RECORD LENGTH: 524288

Memory used in sort: 16.55 MW

SORT1 READ 205479004. AND WROTE 17289050. INTEGRALS IN 50 RECORDS. CPU TIME: 2.30 SEC, REAL TIME: 2.39 SEC
SORT2 READ 138113758. AND WROTE 182605605. INTEGRALS IN 2368 RECORDS. CPU TIME: 0.38 SEC, REAL TIME: 0.45 SEC

Node minimum: 22817340. Node maximum: 22834062. integrals

OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.55 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER

2 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL INT MULTI HF-SCF INT RESTART
CPU TIMES * 289.81 5.64 277.14 2.70 4.19 0.03
REAL TIME * 305.37 SEC
DISK USED * 205.80 MB (local), 3.97 GB (total)
SF USED * 794.35 MB
GA USED * 190.19 MB (max) 0.00 MB (current)
**********************************************************************************************************************************

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

Number of closed-shell orbitals: 14 ( 14 )
Number of active orbitals: 11 ( 11 )
Number of external orbitals: 170 ( 170 )

State symmetry 1

Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 5
Number of CSFs: 60984 (213444 determinants, 213444 intermediate states)

Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
DIAGCI T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T

Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)

Wavefunction dump at record 2141.2

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

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

Number of orbital rotations: 4404 ( 154 Core/Active 2380 Core/Virtual 0 Active/Active 1870 Active/Virtual)
Total number of variables: 1071624

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

1 130 44 0 -266.77844864 -266.79031779 -0.01186916 0.07393676 0.00098190 0.01244801 0.35D+00 44.11
2 188 42 0 -266.79097107 -266.80037740 -0.00940633 0.00579725 0.00282630 0.02247177 0.91D+00 85.67
3 143 31 0 -266.80185893 -266.80312768 -0.00126875 0.01267397 0.00032351 0.00258379 0.32D+00 117.20
4 144 30 0 -266.80361697 -266.80581984 -0.00220287 0.01513649 0.00037344 0.00244147 0.36D+00 147.49
5 105 27 0 -266.80728144 -266.81104351 -0.00376207 0.02408581 0.00039605 0.00404916 0.36D+00 174.79
6 113 27 0 -266.81270514 -266.81501590 -0.00231076 0.02377951 0.00037988 0.00356965 0.26D+00 202.18
7 203 39 0 -266.81553353 -266.83341576 -0.01788224 0.01198008 0.00172541 0.00811102 0.10D+01 240.28
8 108 27 0 -266.83801786 -266.84209138 -0.00407352 0.02414962 0.00061617 0.00352543 0.37D+00 266.97
9 97 26 0 -266.84283158 -266.84375918 -0.00092760 0.01145757 0.00035526 0.00265320 0.21D+00 293.03
10 109 26 0 -266.84390407 -266.84416161 -0.00025754 0.00554857 0.00010795 0.00092733 0.14D+00 319.53
11 121 27 0 -266.84419499 -266.84426314 -0.00006815 0.00300827 0.00007992 0.00079265 0.88D-01 346.83
12 159 31 0 -266.84426930 -266.84427992 -0.00001061 0.00132338 0.00002570 0.00028158 0.43D-01 377.63
13 51 28 0 -266.84428027 -266.84428051 -0.00000024 0.00025261 0.00000446 0.00004705 0.69D-02 403.99
14 32 18 0 -266.84428051 -266.84428051 -0.00000000 0.00000433 0.00000037 0.00000380 0.14D-03 422.71

** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.35D-06

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

!MCSCF STATE 1.1 Energy -266.864972234135
Nuclear energy 164.15757683
Kinetic energy 266.75623026
One electron energy -689.59299224
Two electron energy 258.57044318
Virial ratio 2.00040765

!MCSCF STATE 1.1 Dipole moment 0.00000175 0.82328058 -1.18762536
Dipole moment /Debye 0.00000444 2.09243346 -3.01844487

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

!MCSCF STATE 2.1 Energy -266.852078170078
Nuclear energy 164.15757683
Kinetic energy 266.85622382
One electron energy -689.80747937
Two electron energy 258.79782437
Virial ratio 1.99998446

!MCSCF STATE 2.1 Dipole moment 0.00000172 0.82612217 -1.07594019
Dipole moment /Debye 0.00000437 2.09965557 -2.73458806

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

!MCSCF STATE 3.1 Energy -266.851866075988
Nuclear energy 164.15757683
Kinetic energy 266.84738248
One electron energy -689.76477641
Two electron energy 258.75533350
Virial ratio 2.00001680

!MCSCF STATE 3.1 Dipole moment 0.00000182 0.82536153 -1.07284381
Dipole moment /Debye 0.00000462 2.09772236 -2.72671836

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

!MCSCF STATE 4.1 Energy -266.826262085774
Nuclear energy 164.15757683
Kinetic energy 267.00315101
One electron energy -690.10197234
Two electron energy 259.11813342
Virial ratio 1.99933750

!MCSCF STATE 4.1 Dipole moment 0.00000181 0.83559440 -0.86859663
Dipole moment /Debye 0.00000460 2.12373001 -2.20760783

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

!MCSCF STATE 5.1 Energy -266.826223994933
Nuclear energy 164.15757683
Kinetic energy 267.00310791
One electron energy -690.10173636
Two electron energy 259.11793554
Virial ratio 1.99933752

!MCSCF STATE 5.1 Dipole moment 0.00000181 0.83556163 -0.86861577
Dipole moment /Debye 0.00000460 2.12364673 -2.20765646

State-averaged charge density matrix saved on record 2141.2 (density set 1)

!MCSCF expec <1.1|DMX|1.1> 0.000001746464 au = 0.000004438779 Debye
!MCSCF trans <2.1|DMX|1.1> -0.004092964990 au = -0.010402597960 Debye
!MCSCF expec <2.1|DMX|2.1> 0.000001720183 au = 0.000004371982 Debye
!MCSCF trans <3.1|DMX|1.1> 0.000000127350 au = 0.000000323670 Debye
!MCSCF trans <3.1|DMX|2.1> -0.000728625342 au = -0.001851859598 Debye
!MCSCF expec <3.1|DMX|3.1> 0.000001818166 au = 0.000004621015 Debye
!MCSCF trans <4.1|DMX|2.1> -0.005319661185 au = -0.013520344476 Debye
!MCSCF trans <4.1|DMX|3.1> 0.000000120065 au = 0.000000305154 Debye
!MCSCF expec <4.1|DMX|4.1> 0.000001811409 au = 0.000004603840 Debye
!MCSCF trans <5.1|DMX|1.1> -0.000746625238 au = -0.001897607773 Debye
!MCSCF trans <5.1|DMX|2.1> 0.000000119884 au = 0.000000304695 Debye
!MCSCF trans <5.1|DMX|3.1> 0.005277237103 au = 0.013412520277 Debye
!MCSCF trans <5.1|DMX|4.1> 0.000010757780 au = 0.000027341759 Debye
!MCSCF expec <5.1|DMX|5.1> 0.000001811382 au = 0.000004603773 Debye

!MCSCF expec <1.1|DMY|1.1> 0.823280580352 au = 2.092433457412 Debye
!MCSCF trans <2.1|DMY|1.1> -0.000000209632 au = -0.000000532795 Debye
!MCSCF expec <2.1|DMY|2.1> 0.826122165600 au = 2.099655573645 Debye
!MCSCF trans <3.1|DMY|1.1> -0.006548599286 au = -0.016643788973 Debye
!MCSCF trans <3.1|DMY|2.1> -0.000000036495 au = -0.000000092755 Debye
!MCSCF expec <3.1|DMY|3.1> 0.825361529764 au = 2.097722356818 Debye
!MCSCF trans <4.1|DMY|1.1> -0.000759424359 au = -0.001930137761 Debye
!MCSCF trans <4.1|DMY|2.1> 0.000000192288 au = 0.000000488714 Debye
!MCSCF trans <4.1|DMY|3.1> 0.008995455685 au = 0.022862670259 Debye
!MCSCF expec <4.1|DMY|4.1> 0.835594396622 au = 2.123730006566 Debye
!MCSCF trans <5.1|DMY|1.1> -0.000000011973 au = -0.000000030430 Debye
!MCSCF trans <5.1|DMY|2.1> 0.009103878252 au = 0.023138234888 Debye
!MCSCF trans <5.1|DMY|3.1> -0.000000193681 au = -0.000000492255 Debye
!MCSCF expec <5.1|DMY|5.1> 0.835561629939 au = 2.123646727419 Debye

!MCSCF expec <1.1|DMZ|1.1> -1.187625362491 au = -3.018444868801 Debye
!MCSCF trans <2.1|DMZ|1.1> -0.000000256552 au = -0.000000652048 Debye
!MCSCF expec <2.1|DMZ|2.1> -1.075940187576 au = -2.734588061939 Debye
!MCSCF trans <3.1|DMZ|1.1> -0.010283794788 au = -0.026137087158 Debye
!MCSCF trans <3.1|DMZ|2.1> 0.000000119740 au = 0.000000304328 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.072843805852 au = -2.726718360079 Debye
!MCSCF trans <4.1|DMZ|1.1> -0.000636828848 au = -0.001618551464 Debye
!MCSCF trans <4.1|DMZ|2.1> 0.000000417052 au = 0.000001059972 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.015259790196 au = 0.038783977566 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.868596631064 au = -2.207607825580 Debye
!MCSCF trans <5.1|DMZ|1.1> 0.000000086122 au = 0.000000218886 Debye
!MCSCF trans <5.1|DMZ|2.1> 0.015760392947 au = 0.040056299506 Debye
!MCSCF trans <5.1|DMZ|3.1> -0.000000426490 au = -0.000001083958 Debye
!MCSCF expec <5.1|DMZ|5.1> -0.868615765498 au = -2.207656457276 Debye

Natural orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 180.71 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL MULTI INT MULTI HF-SCF INT RESTART
CPU TIMES * 725.83 436.02 5.64 277.14 2.70 4.19 0.03
REAL TIME * 758.02 SEC
DISK USED * 205.80 MB (local), 3.97 GB (total)
SF USED * 794.35 MB
GA USED * 190.19 MB (max) 0.00 MB (current)
**********************************************************************************************************************************

PROGRAM * RS2C (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)

Level shift= 0.30

Convergence thresholds: THRVAR = 1.00D-06 THRDEN = 1.00D-06

Number of optimized states: 5 Roots: 1 2 3 4 5
Number of reference states: 5 Roots: 1 2 3 4 5

Reference symmetry: 1 Singlet
Number of electrons: 40
Warning: compressing, nn= 46830
Maximum number of shells: 8
Maximum number of spin couplings: 429

Reference space: 24068 conf 60984 CSFs
N elec internal: 24068 conf 60984 CSFs
N-1 el internal: 25653 conf 104544 CSFs
N-2 el internal: 24068 conf 158994 CSFs

Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 10
Maximum number of open shell orbitals in internal spaces: 14

Number of core orbitals: 5 ( 5 )
Number of closed-shell orbitals: 9 ( 9 )
Number of active orbitals: 11 ( 11 )
Number of external orbitals: 170 ( 170 )

Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)

Coulomb and exchange operators available. No transformation done.

Number of p-space configurations: 24

Reference wavefunction optimized for reference space (refopt=1)

State Reference Energy
1 -266.86497223
2 -266.85207817
3 -266.85186608
4 -266.82626209
5 -266.82622399

?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2198D-06

Number of blocks in overlap matrix: 2 Smallest eigenvalue: 0.22D-06
Number of N-2 electron functions: 1999
Number of N-1 electron functions: 104544

Number of internal configurations: 60984
Number of singly external configurations: 17772480
Number of doubly external configurations: 28893965
Total number of contracted configurations: 46727429
Total number of uncontracted configurations: 2312149554

Weight factors for SA-density in H0: 0.200000 0.200000 0.200000 0.200000 0.200000

FIMAX= 0.28D+00 FXMAX= 0.71D-07 DIAG= F F NOREF=1 NOINT=0 IHPPD=2

Nuclear energy: 164.15757683
Core energy: -287.30816128
Zeroth-order valence energy: -20.84148364 -20.80802816 -20.80694843 -20.75330022 -20.75329334
Zeroth-order total energy: -143.99206809 -143.95861261 -143.95753288 -143.90388467 -143.90387779
First-order energy: -122.87290414 -122.89346556 -122.89433320 -122.92237742 -122.92234620

Using contracted singles

Number of contracted N-1 electron functions: 14877
Number of contracted internal configurations: 546

Diagonal Coupling coefficients finished. Storage: 6688509 words, CPU-Time: 14.01 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4323978 words, CPU-time: 0.00 seconds.

A level shift of 0.30 is applied.

ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.03290680 -0.00987204 -266.87484427 -0.00987204 -0.63820841 0.33D-01 0.13D+00 598.08
1 2 2 1.03155929 -0.00946779 -266.86154596 -0.00946779 -0.63588082 0.32D-01 0.12D+00 598.08
1 3 3 1.03163407 -0.00949022 -266.86135630 -0.00949022 -0.63605112 0.32D-01 0.12D+00 598.08
1 4 4 1.02912981 -0.00873894 -266.83500103 -0.00873894 -0.63186276 0.29D-01 0.12D+00 598.08
1 5 5 1.02914764 -0.00874429 -266.83496829 -0.00874429 -0.63188045 0.29D-01 0.12D+00 598.08
2 1 1 1.16623303 -0.70490717 -267.56987941 -0.69503513 -0.00974072 0.11D-02 0.43D-03 3138.42
2 2 2 1.16347528 -0.70013118 -267.55220935 -0.69066339 -0.00990325 0.11D-02 0.44D-03 3138.42
2 3 3 1.16362204 -0.70031537 -267.55218145 -0.69082515 -0.00983052 0.11D-02 0.44D-03 3138.42
2 4 4 1.16039295 -0.69430155 -267.52056363 -0.68556260 -0.00988698 0.11D-02 0.44D-03 3138.42
2 5 5 1.16041079 -0.69431568 -267.52053968 -0.68557139 -0.00987913 0.11D-02 0.44D-03 3138.42
3 1 1 1.17145265 -0.71403945 -267.57901168 -0.00913228 -0.00618913 0.25D-03 0.97D-05 5331.30
3 2 2 1.16866615 -0.70931889 -267.56139706 -0.00918771 -0.00623135 0.23D-03 0.98D-05 5331.30
3 3 3 1.16878508 -0.70943332 -267.56129939 -0.00911795 -0.00618714 0.23D-03 0.98D-05 5331.30
3 4 4 1.16551828 -0.70346557 -267.52972766 -0.00916403 -0.00624396 0.22D-03 0.10D-04 5331.30
3 5 5 1.16554196 -0.70348506 -267.52970906 -0.00916938 -0.00624233 0.22D-03 0.10D-04 5331.30
4 1 1 1.17271113 -0.71539649 -267.58036873 -0.00135704 -0.00035881 0.22D-04 0.43D-05 7524.17
4 2 2 1.16986260 -0.71061039 -267.56268856 -0.00129150 -0.00037057 0.18D-04 0.44D-05 7524.17
4 3 3 1.16997498 -0.71071714 -267.56258321 -0.00128382 -0.00035261 0.18D-04 0.44D-05 7524.17
4 4 4 1.16660886 -0.70464688 -267.53090897 -0.00118131 -0.00033013 0.15D-04 0.45D-05 7524.17
4 5 5 1.16663794 -0.70466906 -267.53089306 -0.00118400 -0.00033473 0.15D-04 0.45D-05 7524.17
5 1 1 1.17329995 -0.71573726 -267.58070949 -0.00034076 -0.00058920 0.65D-05 0.13D-06 9646.41
5 2 2 1.17041334 -0.71092481 -267.56300298 -0.00031442 -0.00057843 0.53D-05 0.13D-06 9646.41
5 3 3 1.17052219 -0.71103006 -267.56289614 -0.00031292 -0.00057326 0.53D-05 0.13D-06 9646.41
5 4 4 1.16710713 -0.70492700 -267.53118908 -0.00028012 -0.00056399 0.43D-05 0.14D-06 9646.41
5 5 5 1.16713740 -0.70494982 -267.53117382 -0.00028076 -0.00056329 0.43D-05 0.14D-06 9646.41
6 1 1 1.17341773 -0.71579488 -267.58076711 -0.00005762 -0.00001025 0.14D-05 0.91D-07 11768.53
6 2 2 1.17050951 -0.71097031 -267.56304848 -0.00004549 -0.00000787 0.93D-06 0.89D-07 11768.53
6 3 3 1.17061716 -0.71107517 -267.56294124 -0.00004511 -0.00000563 0.93D-06 0.89D-07 11768.53
6 4 4 1.16717109 -0.70495729 -267.53121937 -0.00003029 0.00000702 0.59D-06 0.97D-07 11768.53
6 5 5 1.16720301 -0.70498069 -267.53120468 -0.00003087 0.00000521 0.59D-06 0.97D-07 11768.53
7 1 1 1.17351286 -0.71583584 -267.58080808 -0.00004096 -0.00008541 0.50D-06 0.98D-08 13991.84
7 2 2 1.17058898 -0.71100406 -267.56308223 -0.00003375 -0.00007812 0.31D-06 0.67D-08 13991.84
7 3 3 1.17069635 -0.71110881 -267.56297488 -0.00003364 -0.00007785 0.31D-06 0.66D-08 13991.84
7 4 4 1.16723432 -0.70498417 -267.53124626 -0.00002689 -0.00007184 0.20D-06 0.73D-08 13991.84
7 5 5 1.16726648 -0.70500769 -267.53123168 -0.00002700 -0.00007163 0.20D-06 0.73D-08 13991.84
8 1 1 1.17353624 -0.71584511 -267.58081734 -0.00000927 -0.00000056 0.18D-06 0.41D-08 16168.47
8 2 2 1.17060363 -0.71100964 -267.56308781 -0.00000558 0.00000160 0.95D-07 0.36D-08 16168.47
8 3 3 1.17071074 -0.71111429 -267.56298037 -0.00000548 0.00000188 0.93D-07 0.36D-08 16168.47
8 4 4 1.16723919 -0.70498608 -267.53124817 -0.00000191 0.00000622 0.47D-07 0.76D-08 16168.47
8 5 5 1.16727182 -0.70500976 -267.53123376 -0.00000207 0.00000571 0.48D-07 0.84D-08 16168.47
9 1 1 1.17355887 -0.71585389 -267.58082612 -0.00000878 -0.00001708 0.74D-07 0.32D-08 18221.32
9 2 2 1.17061983 -0.71101586 -267.56309403 -0.00000622 -0.00001394 0.37D-07 0.14D-08 18221.32
9 3 3 1.17072689 -0.71112049 -267.56298656 -0.00000619 -0.00001398 0.36D-07 0.12D-08 18221.32
9 4 4 1.16725022 -0.70499036 -267.53125244 -0.00000427 -0.00001182 0.21D-07 0.17D-08 18221.32
9 5 5 1.16728293 -0.70501407 -267.53123807 -0.00000431 -0.00001177 0.22D-07 0.18D-08 18221.32
10 1 1 1.17356673 -0.71585663 -267.58082886 -0.00000274 -0.00000107 0.34D-07 0.43D-09 20271.53
10 2 2 1.17062389 -0.71101726 -267.56309543 -0.00000140 0.00000009 0.16D-07 0.44D-09 20271.53
10 3 3 1.17073083 -0.71112185 -267.56298792 -0.00000136 0.00000014 0.15D-07 0.44D-09 20271.53
10 4 4 1.16725098 -0.70499069 -267.53125278 -0.00000033 0.00000155 0.71D-08 0.36D-08 20271.53
10 5 5 1.16728384 -0.70501447 -267.53123846 -0.00000039 0.00000141 0.75D-08 0.44D-08 20271.53
11 1 1 1.17357392 -0.71585896 -267.58083120 -0.00000233 -0.00000441 0.15D-07 0.22D-08 22324.24
11 2 2 1.17062832 -0.71101867 -267.56309684 -0.00000141 -0.00000313 0.69D-08 0.83D-09 22324.24
11 3 3 1.17073521 -0.71112324 -267.56298932 -0.00000139 -0.00000315 0.67D-08 0.68D-09 22324.24
11 4 4 1.16725358 -0.70499153 -267.53125361 -0.00000084 -0.00000241 0.57D-08 0.12D-08 22324.24
11 5 5 1.16728649 -0.70501533 -267.53123933 -0.00000086 -0.00000241 0.65D-08 0.12D-08 22324.24
12 1 1 1.17357723 -0.71586004 -267.58083228 -0.00000108 -0.00000080 0.87D-08 0.11D-09 24375.72
12 2 2 1.17062990 -0.71101918 -267.56309735 -0.00000051 -0.00000023 0.38D-08 0.20D-09 24375.72
12 3 3 1.17073673 -0.71112374 -267.56298981 -0.00000049 -0.00000021 0.36D-08 0.19D-09 24375.72
12 4 4 1.16725392 -0.70499167 -267.53125376 -0.00000014 0.00000027 0.21D-08 0.29D-08 24375.72
12 5 5 1.16728689 -0.70501550 -267.53123950 -0.00000017 0.00000023 0.23D-08 0.35D-08 24375.72
13 1 1 1.17357992 -0.71586090 -267.58083313 -0.00000085 -0.00000140 0.33D-08 0.18D-08 26429.25
13 2 2 1.17063137 -0.71101965 -267.56309782 -0.00000046 -0.00000086 0.16D-08 0.67D-09 26429.25
13 3 3 1.17073817 -0.71112419 -267.56299027 -0.00000045 -0.00000087 0.16D-08 0.54D-09 26429.25
13 4 4 1.16725472 -0.70499194 -267.53125403 -0.00000027 -0.00000061 0.31D-08 0.10D-08 26429.25
13 5 5 1.16728773 -0.70501579 -267.53123979 -0.00000029 -0.00000061 0.38D-08 0.10D-08 26429.25

Energies without level shift correction:

13 1 1 1.17357992 -0.66378692 -267.52875916
13 2 2 1.17063137 -0.65983023 -267.51190840
13 3 3 1.17073817 -0.65990274 -267.51176882
13 4 4 1.16725472 -0.65481553 -267.48107761
13 5 5 1.16728773 -0.65482947 -267.48105347

Energy contributions for state 1.1:
===================================

Energy contr. SQ.Norm of FOWF
Space I0 0.00000000 0.00000000
Space I1 -0.00356880 0.00186841
Space I2 -0.00439582 0.00176053
Space S0 -0.01832387 0.00770613
Space S1 -0.09662488 0.02688788
Space S2 -0.02413751 0.00828050
Space P0 -0.03208169 0.00629986
Space P1 -0.19585126 0.04603534
Space P2 -0.28880309 0.07474127

Energy contributions for state 2.1:
===================================

Energy contr. SQ.Norm of FOWF
Space I0 0.00000000 0.00000000
Space I1 -0.00269534 0.00120479
Space I2 -0.00342655 0.00128804
Space S0 -0.01698906 0.00658037
Space S1 -0.09663744 0.02654502
Space S2 -0.02393081 0.00819093
Space P0 -0.04516312 0.00970878
Space P1 -0.20199600 0.04830704
Space P2 -0.26899193 0.06880641

Energy contributions for state 3.1:
===================================

Energy contr. SQ.Norm of FOWF
Space I0 0.00000000 0.00000000
Space I1 -0.00273310 0.00123527
Space I2 -0.00343209 0.00129330
Space S0 -0.01689763 0.00655840
Space S1 -0.09665590 0.02653895
Space S2 -0.02405749 0.00825567
Space P0 -0.04943273 0.01073201
Space P1 -0.19781454 0.04731059
Space P2 -0.26887925 0.06881400

Energy contributions for state 4.1:
===================================

Energy contr. SQ.Norm of FOWF
Space I0 0.00000000 0.00000000
Space I1 -0.00179449 0.00072127
Space I2 -0.00337704 0.00126466
Space S0 -0.01396587 0.00452092
Space S1 -0.09571603 0.02583392
Space S2 -0.02374174 0.00812583
Space P0 -0.05338174 0.01148775
Space P1 -0.24953587 0.06215298
Space P2 -0.21330276 0.05314738

Energy contributions for state 5.1:
===================================

Energy contr. SQ.Norm of FOWF
Space I0 0.00000000 0.00000000
Space I1 -0.00179456 0.00072155
Space I2 -0.00337668 0.00126413
Space S0 -0.01397145 0.00452632
Space S1 -0.09572859 0.02586435
Space S2 -0.02374214 0.00812607
Space P0 -0.05871466 0.01275069
Space P1 -0.24683580 0.06163349
Space P2 -0.21066559 0.05240113

=====================================
Analysis of CPU times by interactions
=====================================

I S P

I 0.0%
S 0.0% 48.9%
P 0.5% 39.7% 1.5%

Initialization: 1.7%
Other: 7.7%

Total CPU: 26429.3 seconds
=====================================

RESULTS FOR STATE 1.1
=====================

Reference energy -266.86497223
Nuclear energy 164.15757683
Correlation energy -0.71586090
!RSPT2 STATE 1.1 Energy -267.580833131039

RESULTS FOR STATE 2.1
=====================

Reference energy -266.85207817
Nuclear energy 164.15757683
Correlation energy -0.71101965
!RSPT2 STATE 2.1 Energy -267.563097816268

RESULTS FOR STATE 3.1
=====================

Reference energy -266.85186608
Nuclear energy 164.15757683
Correlation energy -0.71112419
!RSPT2 STATE 3.1 Energy -267.562990267003

RESULTS FOR STATE 4.1
=====================

Reference energy -266.82626209
Nuclear energy 164.15757683
Correlation energy -0.70499194
!RSPT2 STATE 4.1 Energy -267.531254028597

RESULTS FOR STATE 5.1
=====================

Reference energy -266.82622399
Nuclear energy 164.15757683
Correlation energy -0.70501579
!RSPT2 STATE 5.1 Energy -267.531239787391

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 180.71 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL RS2C MULTI INT MULTI HF-SCF INT RESTART
CPU TIMES * 27155.11 26429.27 436.02 5.64 277.14 2.70 4.19 0.03
REAL TIME * 27460.25 SEC
DISK USED * 205.80 MB (local), 3.97 GB (total)
SF USED * 11.51 GB
GA USED * 190.19 MB (max) 0.00 MB (current)
**********************************************************************************************************************************

DO I = 2.00000000
SETTING OO5 = 2.28042000

Recomputing integrals since geometry changed

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: 2.2631109 2.9081765 9.0801773 GHz (calculated with average atomic masses)

Point group C1

ATOMIC COORDINATES

NR ATOM CHARGE X Y Z

1 C 6.00 0.000000197 -0.889494856 -3.856395393
2 C 6.00 0.000000328 0.060013348 -1.212464234
3 C 6.00 0.000000608 2.754241368 -0.506782766
4 O 8.00 0.000000182 -1.611022826 0.498332743
5 O 8.00 0.000000370 -0.270015556 4.593740271
6 H 1.00 -1.658657955 -0.185112609 -4.864349828
7 H 1.00 1.658655429 -0.185114232 -4.864348026
8 H 1.00 -0.000000010 -2.942859038 -3.894437966
9 H 1.00 -1.635081891 3.131946809 0.698250512
10 H 1.00 1.635061454 3.131978333 0.698244092
11 H 1.00 0.000000708 3.971393038 -2.160199465

Bond lengths in Bohr (Angstrom)

1-2 2.809259298 1-6 2.064769566 1-7 2.064765786 1-8 2.053716558 2-3 2.785112377
( 1.486596000) ( 1.092629000) ( 1.092627000) ( 1.086780000) ( 1.473818000)

2- 4 2.391482426 3- 9 2.065977101 3-10 2.065961983 3-11 2.053106176
( 1.265518000) ( 1.093268000) ( 1.093260000) ( 1.086457000)

Bond angles

1-2-3 124.43200000 1-2-4 115.91900000 2-1-6 110.12900000 2-1-7 110.12900000

2- 1- 8 110.81600000 2- 3- 9 108.94400000 2- 3-10 108.94500000 2- 3-11 111.68100000

3-2-4 119.64900000 6-1-7 106.89547495 6-1-8 109.39276030 7-1-8 109.39276030

9- 3-10 104.63882434 9- 3-11 111.18269158 10- 3-11 111.18213967

BASIS DATA

Nr Sym Nuc Type Exponents Contraction coefficients

1.1 A 1 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
2.1 A 1 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
3.1 A 1 1s 0.483456 1.000000
4.1 A 1 1s 0.145585 1.000000
5.1 A 1 1s 0.043800 1.000000
6.1 A 1 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
7.1 A 1 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
8.1 A 1 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
9.1 A 1 2px 0.483456 1.000000
10.1 A 1 2py 0.483456 1.000000
11.1 A 1 2pz 0.483456 1.000000
12.1 A 1 2px 0.145585 1.000000
13.1 A 1 2py 0.145585 1.000000
14.1 A 1 2pz 0.145585 1.000000
15.1 A 1 2px 0.043800 1.000000
16.1 A 1 2py 0.043800 1.000000
17.1 A 1 2pz 0.043800 1.000000
18.1 A 1 3d0 1.252000 1.000000
19.1 A 1 3d2- 1.252000 1.000000
20.1 A 1 3d1+ 1.252000 1.000000
21.1 A 1 3d2+ 1.252000 1.000000
22.1 A 1 3d1- 1.252000 1.000000
23.1 A 1 3d0 0.313000 1.000000
24.1 A 1 3d2- 0.313000 1.000000
25.1 A 1 3d1+ 0.313000 1.000000
26.1 A 1 3d2+ 0.313000 1.000000
27.1 A 1 3d1- 0.313000 1.000000
28.1 A 2 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
29.1 A 2 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
30.1 A 2 1s 0.483456 1.000000
31.1 A 2 1s 0.145585 1.000000
32.1 A 2 1s 0.043800 1.000000
33.1 A 2 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
34.1 A 2 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
35.1 A 2 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
36.1 A 2 2px 0.483456 1.000000
37.1 A 2 2py 0.483456 1.000000
38.1 A 2 2pz 0.483456 1.000000
39.1 A 2 2px 0.145585 1.000000
40.1 A 2 2py 0.145585 1.000000
41.1 A 2 2pz 0.145585 1.000000
42.1 A 2 2px 0.043800 1.000000
43.1 A 2 2py 0.043800 1.000000
44.1 A 2 2pz 0.043800 1.000000
45.1 A 2 3d0 1.252000 1.000000
46.1 A 2 3d2- 1.252000 1.000000
47.1 A 2 3d1+ 1.252000 1.000000
48.1 A 2 3d2+ 1.252000 1.000000
49.1 A 2 3d1- 1.252000 1.000000
50.1 A 2 3d0 0.313000 1.000000
51.1 A 2 3d2- 0.313000 1.000000
52.1 A 2 3d1+ 0.313000 1.000000
53.1 A 2 3d2+ 0.313000 1.000000
54.1 A 2 3d1- 0.313000 1.000000
55.1 A 3 1s 4563.240000 0.001967
682.024000 0.015231
154.973000 0.076127
44.455300 0.260801
13.029000 0.616462
1.827730 0.221006
56.1 A 3 1s 20.964200 0.114660
4.803310 0.919999
1.459330 -0.003031
57.1 A 3 1s 0.483456 1.000000
58.1 A 3 1s 0.145585 1.000000
59.1 A 3 1s 0.043800 1.000000
60.1 A 3 2px 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
61.1 A 3 2py 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
62.1 A 3 2pz 20.964200 0.040249
4.803310 0.237594
1.459330 0.815854
63.1 A 3 2px 0.483456 1.000000
64.1 A 3 2py 0.483456 1.000000
65.1 A 3 2pz 0.483456 1.000000
66.1 A 3 2px 0.145585 1.000000
67.1 A 3 2py 0.145585 1.000000
68.1 A 3 2pz 0.145585 1.000000
69.1 A 3 2px 0.043800 1.000000
70.1 A 3 2py 0.043800 1.000000
71.1 A 3 2pz 0.043800 1.000000
72.1 A 3 3d0 1.252000 1.000000
73.1 A 3 3d2- 1.252000 1.000000
74.1 A 3 3d1+ 1.252000 1.000000
75.1 A 3 3d2+ 1.252000 1.000000
76.1 A 3 3d1- 1.252000 1.000000
77.1 A 3 3d0 0.313000 1.000000
78.1 A 3 3d2- 0.313000 1.000000
79.1 A 3 3d1+ 0.313000 1.000000
80.1 A 3 3d2+ 0.313000 1.000000
81.1 A 3 3d1- 0.313000 1.000000
82.1 A 4 1s 8588.500000 0.001895
1297.230000 0.014386
299.296000 0.070732
87.377100 0.240001
25.678900 0.594797
3.740040 0.280802
83.1 A 4 1s 42.117500 0.113889
9.628370 0.920811
2.853320 -0.003274
84.1 A 4 1s 0.905661 1.000000
85.1 A 4 1s 0.255611 1.000000
86.1 A 4 1s 0.084500 1.000000
87.1 A 4 2px 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
88.1 A 4 2py 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
89.1 A 4 2pz 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
90.1 A 4 2px 0.905661 1.000000
91.1 A 4 2py 0.905661 1.000000
92.1 A 4 2pz 0.905661 1.000000
93.1 A 4 2px 0.255611 1.000000
94.1 A 4 2py 0.255611 1.000000
95.1 A 4 2pz 0.255611 1.000000
96.1 A 4 2px 0.084500 1.000000
97.1 A 4 2py 0.084500 1.000000
98.1 A 4 2pz 0.084500 1.000000
99.1 A 4 3d0 2.584000 1.000000
100.1 A 4 3d2- 2.584000 1.000000
101.1 A 4 3d1+ 2.584000 1.000000
102.1 A 4 3d2+ 2.584000 1.000000
103.1 A 4 3d1- 2.584000 1.000000
104.1 A 4 3d0 0.646000 1.000000
105.1 A 4 3d2- 0.646000 1.000000
106.1 A 4 3d1+ 0.646000 1.000000
107.1 A 4 3d2+ 0.646000 1.000000
108.1 A 4 3d1- 0.646000 1.000000
109.1 A 5 1s 8588.500000 0.001895
1297.230000 0.014386
299.296000 0.070732
87.377100 0.240001
25.678900 0.594797
3.740040 0.280802
110.1 A 5 1s 42.117500 0.113889
9.628370 0.920811
2.853320 -0.003274
111.1 A 5 1s 0.905661 1.000000
112.1 A 5 1s 0.255611 1.000000
113.1 A 5 1s 0.084500 1.000000
114.1 A 5 2px 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
115.1 A 5 2py 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
116.1 A 5 2pz 42.117500 0.036511
9.628370 0.237153
2.853320 0.819702
117.1 A 5 2px 0.905661 1.000000
118.1 A 5 2py 0.905661 1.000000
119.1 A 5 2pz 0.905661 1.000000
120.1 A 5 2px 0.255611 1.000000
121.1 A 5 2py 0.255611 1.000000
122.1 A 5 2pz 0.255611 1.000000
123.1 A 5 2px 0.084500 1.000000
124.1 A 5 2py 0.084500 1.000000
125.1 A 5 2pz 0.084500 1.000000
126.1 A 5 3d0 2.584000 1.000000
127.1 A 5 3d2- 2.584000 1.000000
128.1 A 5 3d1+ 2.584000 1.000000
129.1 A 5 3d2+ 2.584000 1.000000
130.1 A 5 3d1- 2.584000 1.000000
131.1 A 5 3d0 0.646000 1.000000
132.1 A 5 3d2- 0.646000 1.000000
133.1 A 5 3d1+ 0.646000 1.000000
134.1 A 5 3d2+ 0.646000 1.000000
135.1 A 5 3d1- 0.646000 1.000000
136.1 A 6 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
137.1 A 6 1s 0.325840 1.000000
138.1 A 6 1s 0.102741 1.000000
139.1 A 6 1s 0.036000 1.000000
140.1 A 6 2px 1.500000 1.000000
141.1 A 6 2py 1.500000 1.000000
142.1 A 6 2pz 1.500000 1.000000
143.1 A 6 2px 0.375000 1.000000
144.1 A 6 2py 0.375000 1.000000
145.1 A 6 2pz 0.375000 1.000000
146.1 A 7 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
147.1 A 7 1s 0.325840 1.000000
148.1 A 7 1s 0.102741 1.000000
149.1 A 7 1s 0.036000 1.000000
150.1 A 7 2px 1.500000 1.000000
151.1 A 7 2py 1.500000 1.000000
152.1 A 7 2pz 1.500000 1.000000
153.1 A 7 2px 0.375000 1.000000
154.1 A 7 2py 0.375000 1.000000
155.1 A 7 2pz 0.375000 1.000000
156.1 A 8 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
157.1 A 8 1s 0.325840 1.000000
158.1 A 8 1s 0.102741 1.000000
159.1 A 8 1s 0.036000 1.000000
160.1 A 8 2px 1.500000 1.000000
161.1 A 8 2py 1.500000 1.000000
162.1 A 8 2pz 1.500000 1.000000
163.1 A 8 2px 0.375000 1.000000
164.1 A 8 2py 0.375000 1.000000
165.1 A 8 2pz 0.375000 1.000000
166.1 A 9 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
167.1 A 9 1s 0.325840 1.000000
168.1 A 9 1s 0.102741 1.000000
169.1 A 9 1s 0.036000 1.000000
170.1 A 9 2px 1.500000 1.000000
171.1 A 9 2py 1.500000 1.000000
172.1 A 9 2pz 1.500000 1.000000
173.1 A 9 2px 0.375000 1.000000
174.1 A 9 2py 0.375000 1.000000
175.1 A 9 2pz 0.375000 1.000000
176.1 A 10 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
177.1 A 10 1s 0.325840 1.000000
178.1 A 10 1s 0.102741 1.000000
179.1 A 10 1s 0.036000 1.000000
180.1 A 10 2px 1.500000 1.000000
181.1 A 10 2py 1.500000 1.000000
182.1 A 10 2pz 1.500000 1.000000
183.1 A 10 2px 0.375000 1.000000
184.1 A 10 2py 0.375000 1.000000
185.1 A 10 2pz 0.375000 1.000000
186.1 A 11 1s 33.865000 0.025494
5.094790 0.190373
1.158790 0.852161
187.1 A 11 1s 0.325840 1.000000
188.1 A 11 1s 0.102741 1.000000
189.1 A 11 1s 0.036000 1.000000
190.1 A 11 2px 1.500000 1.000000
191.1 A 11 2py 1.500000 1.000000
192.1 A 11 2pz 1.500000 1.000000
193.1 A 11 2px 0.375000 1.000000
194.1 A 11 2py 0.375000 1.000000
195.1 A 11 2pz 0.375000 1.000000

NUCLEAR CHARGE: 40
NUMBER OF PRIMITIVE AOS: 282
NUMBER OF SYMMETRY AOS: 272
NUMBER OF CONTRACTIONS: 195 ( 195A )
NUMBER OF CORE ORBITALS: 5 ( 5A )
NUMBER OF VALENCE ORBITALS: 26 ( 26A )

NUCLEAR REPULSION ENERGY 162.80780059

Eigenvalues of metric

1 0.384E-04 0.472E-04 0.511E-03 0.606E-03 0.829E-03 0.165E-02 0.206E-02 0.225E-02

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

623.378 MB (compressed) written to integral file ( 37.9%)

Node minimum: 69.730 MB, node maximum: 92.537 MB

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 22819728. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15992000 RECORD LENGTH: 524288

Memory used in sort: 16.55 MW

SORT1 READ 205475404. AND WROTE 17142879. INTEGRALS IN 50 RECORDS. CPU TIME: 2.27 SEC, REAL TIME: 2.36 SEC
SORT2 READ 136989099. AND WROTE 182605605. INTEGRALS IN 2256 RECORDS. CPU TIME: 0.38 SEC, REAL TIME: 0.45 SEC

Node minimum: 22817340. Node maximum: 22834062. integrals

OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 31.55 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER

2 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL INT RS2C MULTI INT MULTI HF-SCF INT RESTART
CPU TIMES * 27160.72 5.60 26429.27 436.02 5.64 277.14 2.70 4.19 0.03
REAL TIME * 27466.11 SEC
DISK USED * 205.80 MB (local), 3.97 GB (total)
SF USED * 11.51 GB
GA USED * 190.19 MB (max) 0.00 MB (current)
**********************************************************************************************************************************

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

Number of closed-shell orbitals: 14 ( 14 )
Number of active orbitals: 11 ( 11 )
Number of external orbitals: 170 ( 170 )

State symmetry 1

Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 5
Number of CSFs: 60984 (213444 determinants, 213444 intermediate states)

Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
DIAGCI T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T T T T T T T T T T T T T T T T T T T T T T

Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)

Wavefunction dump at record 2141.2

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

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

Number of orbital rotations: 4404 ( 154 Core/Active 2380 Core/Virtual 0 Active/Active 1870 Active/Virtual)
Total number of variables: 1071624

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 50 20 0 -266.84910680 -266.84938488 -0.00027808 0.02899977 0.00009164 0.00076965 0.27D-01 20.98
2 39 29 0 -266.84938487 -266.84938491 -0.00000005 0.00010949 0.00000112 0.00001207 0.32D-02 47.92
3 24 17 0 -266.84938491 -266.84938491 -0.00000000 0.00000101 0.00000008 0.00000078 0.34D-04 65.76

** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.58D-07

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

!MCSCF STATE 1.1 Energy -266.864642826480
Nuclear energy 162.80780059
Kinetic energy 266.76199452
One electron energy -686.93927972
Two electron energy 257.26683630
Virial ratio 2.00038479

!MCSCF STATE 1.1 Dipole moment 0.00000177 0.84018896 -1.09081629
Dipole moment /Debye 0.00000451 2.13540746 -2.77239687

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

!MCSCF STATE 2.1 Energy -266.855394761177
Nuclear energy 162.80780059
Kinetic energy 266.83418011
One electron energy -687.11238402
Two electron energy 257.44918867
Virial ratio 2.00007950

!MCSCF STATE 2.1 Dipole moment 0.00000176 0.84071760 -1.01263518
Dipole moment /Debye 0.00000446 2.13675103 -2.57369333

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

!MCSCF STATE 3.1 Energy -266.855184990161
Nuclear energy 162.80780059
Kinetic energy 266.82723780
One electron energy -687.07372421
Two electron energy 257.41073863
Virial ratio 2.00010474

!MCSCF STATE 3.1 Dipole moment 0.00000183 0.84003264 -1.01095925
Dipole moment /Debye 0.00000465 2.13501015 -2.56943381

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

!MCSCF STATE 4.1 Energy -266.835867207438
Nuclear energy 162.80780059
Kinetic energy 266.95095456
One electron energy -687.36697370
Two electron energy 257.72330591
Virial ratio 1.99956888

!MCSCF STATE 4.1 Dipole moment 0.00000183 0.84398362 -0.86039989
Dipole moment /Debye 0.00000464 2.14505189 -2.18677515

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

!MCSCF STATE 5.1 Energy -266.835834783768
Nuclear energy 162.80780059
Kinetic energy 266.95091899
One electron energy -687.36677182
Two electron energy 257.72313645
Virial ratio 1.99956889

!MCSCF STATE 5.1 Dipole moment 0.00000183 0.84395270 -0.86042802
Dipole moment /Debye 0.00000464 2.14497331 -2.18684665

State-averaged charge density matrix saved on record 2141.2 (density set 1)

!MCSCF expec <1.1|DMX|1.1> 0.000001774322 au = 0.000004509581 Debye
!MCSCF trans <2.1|DMX|1.1> -0.003082577095 au = -0.007834616292 Debye
!MCSCF expec <2.1|DMX|2.1> 0.000001755806 au = 0.000004462521 Debye
!MCSCF trans <3.1|DMX|1.1> 0.000000078342 au = 0.000000199112 Debye
!MCSCF trans <3.1|DMX|2.1> -0.000656222722 au = -0.001667842547 Debye
!MCSCF expec <3.1|DMX|3.1> 0.000001828660 au = 0.000004647685 Debye
!MCSCF trans <4.1|DMX|2.1> -0.004239946316 au = -0.010776162758 Debye
!MCSCF trans <4.1|DMX|3.1> 0.000000078231 au = 0.000000198831 Debye
!MCSCF expec <4.1|DMX|4.1> 0.000001827224 au = 0.000004644036 Debye
!MCSCF trans <5.1|DMX|1.1> -0.000704725603 au = -0.001791116499 Debye
!MCSCF trans <5.1|DMX|2.1> 0.000000078108 au = 0.000000198517 Debye
!MCSCF trans <5.1|DMX|3.1> 0.004200682546 au = 0.010676370745 Debye
!MCSCF trans <5.1|DMX|4.1> 0.000009825000 au = 0.000024971024 Debye
!MCSCF expec <5.1|DMX|5.1> 0.000001827337 au = 0.000004644323 Debye

!MCSCF expec <1.1|DMY|1.1> 0.840188959577 au = 2.135407455882 Debye
!MCSCF trans <2.1|DMY|1.1> -0.000000140956 au = -0.000000358250 Debye
!MCSCF expec <2.1|DMY|2.1> 0.840717595789 au = 2.136751027107 Debye
!MCSCF trans <3.1|DMY|1.1> -0.005269553074 au = -0.013392990701 Debye
!MCSCF trans <3.1|DMY|2.1> -0.000000026669 au = -0.000000067782 Debye
!MCSCF expec <3.1|DMY|3.1> 0.840032637455 au = 2.135010150702 Debye
!MCSCF trans <4.1|DMY|1.1> -0.000622027360 au = -0.001580932297 Debye
!MCSCF trans <4.1|DMY|2.1> 0.000000125338 au = 0.000000318558 Debye
!MCSCF trans <4.1|DMY|3.1> 0.007461965008 au = 0.018965181024 Debye
!MCSCF expec <4.1|DMY|4.1> 0.843983620769 au = 2.145051890873 Debye
!MCSCF trans <5.1|DMY|1.1> -0.000000010273 au = -0.000000026110 Debye
!MCSCF trans <5.1|DMY|2.1> 0.007549661876 au = 0.019188069630 Debye
!MCSCF trans <5.1|DMY|3.1> -0.000000126069 au = -0.000000320415 Debye
!MCSCF expec <5.1|DMY|5.1> 0.843952700970 au = 2.144973305730 Debye

!MCSCF expec <1.1|DMZ|1.1> -1.090816289922 au = -2.772396866140 Debye
!MCSCF trans <2.1|DMZ|1.1> -0.000000157208 au = -0.000000399557 Debye
!MCSCF expec <2.1|DMZ|2.1> -1.012635183922 au = -2.573693330753 Debye
!MCSCF trans <3.1|DMZ|1.1> -0.008174819763 au = -0.020776958413 Debye
!MCSCF trans <3.1|DMZ|2.1> 0.000000065018 au = 0.000000165248 Debye
!MCSCF expec <3.1|DMZ|3.1> -1.010959250554 au = -2.569433812022 Debye
!MCSCF trans <4.1|DMZ|1.1> -0.001024246520 au = -0.002603204471 Debye
!MCSCF trans <4.1|DMZ|2.1> 0.000000286816 au = 0.000000728966 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.012099700505 au = 0.030752356810 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.860399889845 au = -2.186775152033 Debye
!MCSCF trans <5.1|DMZ|1.1> 0.000000068317 au = 0.000000173632 Debye
!MCSCF trans <5.1|DMZ|2.1> 0.012564543005 au = 0.031933791211 Debye
!MCSCF trans <5.1|DMZ|3.1> -0.000000294250 au = -0.000000747859 Debye
!MCSCF expec <5.1|DMZ|5.1> -0.860428021343 au = -2.186846650484 Debye

Natural orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 180.71 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP 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 8 25.02 500 610 700 1000 520 2100 2140 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF

PROGRAMS * TOTAL MULTI INT RS2C MULTI INT MULTI HF-SCF INT RESTART
CPU TIMES * 27237.92 77.20 5.60 26429.27 436.02 5.64 277.14 2.70 4.19 0.03
REAL TIME * 27546.38 SEC
DISK USED * 205.80 MB (local), 3.97 GB (total)
SF USED * 11.51 GB
GA USED * 190.19 MB (max) 0.00 MB (current)
**********************************************************************************************************************************

PROGRAM * RS2C (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)

Level shift= 0.30

Convergence thresholds: THRVAR = 1.00D-06 THRDEN = 1.00D-06

Number of optimized states: 5 Roots: 1 2 3 4 5
Number of reference states: 5 Roots: 1 2 3 4 5

Reference symmetry: 1 Singlet
Number of electrons: 40
Warning: compressing, nn= 46830
Maximum number of shells: 8
Maximum number of spin couplings: 429

Reference space: 24068 conf 60984 CSFs
N elec internal: 24068 conf 60984 CSFs
N-1 el internal: 25653 conf 104544 CSFs
N-2 el internal: 24068 conf 158994 CSFs

Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 10
Maximum number of open shell orbitals in internal spaces: 14

Number of core orbitals: 5 ( 5 )
Number of closed-shell orbitals: 9 ( 9 )
Number of active orbitals: 11 ( 11 )
Number of external orbitals: 170 ( 170 )

Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)

Coulomb and exchange operators available. No transformation done.

Number of p-space configurations: 24

Reference wavefunction optimized for reference space (refopt=1)

State Reference Energy
1 -266.86464283
2 -266.85539476
3 -266.85518499
4 -266.83586721
5 -266.83583478

?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1006D-06

Number of blocks in overlap matrix: 2 Smallest eigenvalue: 0.10D-06
Number of N-2 electron functions: 1999
Number of N-1 electron functions: 104544

Number of internal configurations: 60984
Number of singly external configurations: 17772480
Number of doubly external configurations: 28893965
Total number of contracted configurations: 46727429
Total number of uncontracted configurations: 2312149554

Weight factors for SA-density in H0: 0.200000 0.200000 0.200000 0.200000 0.200000

FIMAX= 0.29D+00 FXMAX= 0.27D-06 DIAG= F F NOREF=1 NOINT=0 IHPPD=2

Nuclear energy: 162.80780059
Core energy: -286.70471929
Zeroth-order valence energy: -20.82914221 -20.80533611 -20.80439801 -20.76251774 -20.76251336
Zeroth-order total energy: -144.72606092 -144.70225482 -144.70131672 -144.65943645 -144.65943207
First-order energy: -122.13858191 -122.15313994 -122.15386827 -122.17643076 -122.17640272

Using contracted singles

Number of contracted N-1 electron functions: 14787
Number of contracted internal configurations: 539

Diagonal Coupling coefficients finished. Storage: 6688509 words, CPU-Time: 13.85 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4323978 words, CPU-time: 0.00 seconds.

A level shift of 0.30 is applied.

ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.03158589 -0.00947577 -266.87411859 -0.00947577 -0.63535999 0.32D-01 0.12D+00 601.05
1 2 2 1.03061824 -0.00918547 -266.86458023 -0.00918547 -0.63368258 0.31D-01 0.12D+00 601.05
1 3 3 1.03068683 -0.00920605 -266.86439104 -0.00920605 -0.63382844 0.31D-01 0.12D+00 601.05
1 4 4 1.02882306 -0.00864692 -266.84451413 -0.00864692 -0.63075048 0.29D-01 0.12D+00 601.05
1 5 5 1.02883660 -0.00865098 -266.84448576 -0.00865098 -0.63076432 0.29D-01 0.12D+00 601.05
2 1 1 1.16425083 -0.70055211 -267.56519493 -0.69107634 -0.00968998 0.11D-02 0.43D-03 3123.20
2 2 2 1.16233039 -0.69726031 -267.55265507 -0.68807484 -0.00982946 0.11D-02 0.44D-03 3123.20
2 3 3 1.16244121 -0.69740293 -267.55258792 -0.68819689 -0.00976619 0.11D-02 0.43D-03 3123.20
2 4 4 1.15996978 -0.69295305 -267.52882026 -0.68430613 -0.00987177 0.11D-02 0.44D-03 3123.20
2 5 5 1.15998662 -0.69296735 -267.52880213 -0.68431636 -0.00986793 0.11D-02 0.44D-03 3123.20
3 1 1 1.16941684 -0.70964571 -267.57428853 -0.00909360 -0.00617404 0.24D-03 0.96D-05 5303.20
3 2 2 1.16748890 -0.70642398 -267.56181874 -0.00916367 -0.00622223 0.23D-03 0.97D-05 5303.20
3 3 3 1.16757510 -0.70650794 -267.56169293 -0.00910501 -0.00618552 0.23D-03 0.97D-05 5303.20
3 4 4 1.16508062 -0.70213325 -267.53800046 -0.00918020 -0.00625870 0.22D-03 0.10D-04 5303.20
3 5 5 1.16510325 -0.70215217 -267.53798696 -0.00918483 -0.00625875 0.22D-03 0.10D-04 5303.20
4 1 1 1.17062553 -0.71094902 -267.57559185 -0.00130332 -0.00034997 0.20D-04 0.43D-05 7481.41
4 2 2 1.16865782 -0.70768810 -267.56308286 -0.00126412 -0.00036804 0.18D-04 0.43D-05 7481.41
4 3 3 1.16873760 -0.70776487 -267.56294986 -0.00125693 -0.00035342 0.18D-04 0.43D-05 7481.41
4 4 4 1.16616307 -0.70331029 -267.53917750 -0.00117704 -0.00034795 0.14D-04 0.45D-05 7481.41
4 5 5 1.16618991 -0.70333205 -267.53916684 -0.00117988 -0.00035050 0.14D-04 0.45D-05 7481.41
5 1 1 1.17118735 -0.71127062 -267.57591344 -0.00032159 -0.00057908 0.58D-05 0.18D-06 9591.71
5 2 2 1.16919717 -0.70799407 -267.56338883 -0.00030596 -0.00057583 0.51D-05 0.14D-06 9591.71
5 3 3 1.16927384 -0.70806956 -267.56325455 -0.00030469 -0.00057129 0.51D-05 0.14D-06 9591.71
5 4 4 1.16665927 -0.70358742 -267.53945463 -0.00027713 -0.00056548 0.41D-05 0.14D-06 9591.71
5 5 5 1.16668786 -0.70361022 -267.53944501 -0.00027817 -0.00056613 0.42D-05 0.14D-06 9591.71
6 1 1 1.17129071 -0.71132093 -267.57596375 -0.00005031 -0.00000566 0.12D-05 0.90D-07 11699.88
6 2 2 1.16928708 -0.70803669 -267.56343145 -0.00004262 -0.00000641 0.88D-06 0.90D-07 11699.88
6 3 3 1.16936273 -0.70811194 -267.56329693 -0.00004238 -0.00000459 0.88D-06 0.89D-07 11699.88
6 4 4 1.16672202 -0.70361710 -267.53948431 -0.00002968 0.00000398 0.55D-06 0.13D-06 11699.88
6 5 5 1.16675181 -0.70364046 -267.53947525 -0.00003024 0.00000299 0.56D-06 0.13D-06 11699.88
7 1 1 1.17137641 -0.71135796 -267.57600078 -0.00003703 -0.00008162 0.40D-06 0.14D-06 13808.37
7 2 2 1.16936319 -0.70806887 -267.56346363 -0.00003219 -0.00007696 0.29D-06 0.41D-07 13808.37
7 3 3 1.16943869 -0.70814417 -267.56332916 -0.00003224 -0.00007670 0.29D-06 0.41D-07 13808.37
7 4 4 1.16678407 -0.70364353 -267.53951074 -0.00002643 -0.00007119 0.23D-06 0.27D-07 13808.37
7 5 5 1.16681438 -0.70366720 -267.53950199 -0.00002674 -0.00007146 0.24D-06 0.31D-07 13808.37
8 1 1 1.17139571 -0.71136716 -267.57600999 -0.00000921 0.00000138 0.33D-06 0.54D-08 15851.04
8 2 2 1.16937620 -0.70807479 -267.56346955 -0.00000591 0.00000219 0.14D-06 0.83D-08 15851.04
8 3 3 1.16945164 -0.70815020 -267.56333519 -0.00000602 0.00000239 0.14D-06 0.75D-08 15851.04
8 4 4 1.16678858 -0.70364645 -267.53951366 -0.00000292 0.00000538 0.71D-07 0.80D-07 15851.04
8 5 5 1.16681928 -0.70367043 -267.53950521 -0.00000323 0.00000504 0.79D-07 0.94D-07 15851.04
9 1 1 1.17141491 -0.71137473 -267.57601756 -0.00000756 -0.00001718 0.58D-07 0.29D-06 17892.57
9 2 2 1.16939138 -0.70807993 -267.56347469 -0.00000515 -0.00001391 0.41D-07 0.78D-07 17892.57
9 3 3 1.16946695 -0.70815558 -267.56334057 -0.00000538 -0.00001397 0.39D-07 0.81D-07 17892.57
9 4 4 1.16679986 -0.70365080 -267.53951800 -0.00000435 -0.00001179 0.13D-06 0.48D-07 17892.57
9 5 5 1.16683091 -0.70367516 -267.53950994 -0.00000473 -0.00001195 0.15D-06 0.57D-07 17892.57
10 1 1 1.17142406 -0.71137948 -267.57602231 -0.00000475 -0.00000029 0.47D-06 0.39D-08 19934.56
10 2 2 1.16939564 -0.70808165 -267.56347641 -0.00000172 0.00000026 0.13D-06 0.11D-07 19934.56
10 3 3 1.16947138 -0.70815765 -267.56334264 -0.00000207 0.00000027 0.14D-06 0.89D-08 19934.56
10 4 4 1.16680102 -0.70365237 -267.53951958 -0.00000157 0.00000041 0.78D-07 0.17D-06 19934.56
10 5 5 1.16683240 -0.70367724 -267.53951203 -0.00000209 0.00000011 0.93D-07 0.20D-06 19934.56
11 1 1 1.17142966 -0.71138391 -267.57602674 -0.00000443 -0.00000807 0.17D-07 0.67D-06 21976.53
11 2 2 1.16939950 -0.70808329 -267.56347805 -0.00000164 -0.00000409 0.23D-07 0.17D-06 21976.53
11 3 3 1.16947554 -0.70815984 -267.56334483 -0.00000219 -0.00000418 0.19D-07 0.19D-06 21976.53
11 4 4 1.16680530 -0.70365541 -267.53952262 -0.00000304 -0.00000317 0.26D-06 0.11D-06 21976.53
11 5 5 1.16683731 -0.70368112 -267.53951591 -0.00000388 -0.00000337 0.31D-06 0.13D-06 21976.53
12 1 1 1.17143988 -0.71139103 -267.57603385 -0.00000712 -0.00000048 0.10D-05 0.78D-08 24018.28
12 2 2 1.16940257 -0.70808484 -267.56347960 -0.00000156 -0.00000026 0.27D-06 0.25D-07 24018.28
12 3 3 1.16947917 -0.70816228 -267.56334727 -0.00000244 -0.00000026 0.29D-06 0.19D-07 24018.28
12 4 4 1.16680696 -0.70365853 -267.53952574 -0.00000312 -0.00000222 0.18D-06 0.38D-06 24018.28
12 5 5 1.16683959 -0.70368544 -267.53952023 -0.00000432 -0.00000283 0.21D-06 0.47D-06 24018.28
13 1 1 1.17144162 -0.71139768 -267.57604051 -0.00000666 -0.00001126 0.17D-07 0.16D-05 26060.31
13 2 2 1.16940346 -0.70808603 -267.56348079 -0.00000119 -0.00000342 0.40D-07 0.40D-06 26060.31
13 3 3 1.16948075 -0.70816478 -267.56334977 -0.00000250 -0.00000366 0.31D-07 0.44D-06 26060.31
13 4 4 1.16681224 -0.70366410 -267.53953131 -0.00000557 -0.00000260 0.58D-06 0.27D-06 26060.31
13 5 5 1.16684639 -0.70369308 -267.53952786 -0.00000763 -0.00000296 0.73D-06 0.31D-06 26060.31
14 1 1 1.17146102 -0.71141290 -267.57605572 -0.00001521 -0.00000037 0.24D-05 0.17D-07 28101.26
14 2 2 1.16940794 -0.70808876 -267.56348352 -0.00000272 -0.00000045 0.63D-06 0.58D-07 28101.26
14 3 3 1.16948670 -0.70816964 -267.56335463 -0.00000486 -0.00000042 0.69D-06 0.42D-07 28101.26
14 4 4 1.16681587 -0.70367131 -267.53953852 -0.00000721 -0.00000576 0.43D-06 0.88D-06 28101.26
14 5 5 1.16685147 -0.70370327 -267.53953805 -0.00001019 -0.00000726 0.49D-06 0.11D-05 28101.26
15 1 1 1.17146112 -0.71142737 -267.57607020 -0.00001448 -0.00002441 0.33D-07 0.37D-05 30143.24
15 2 2 1.16940744 -0.70809069 -267.56348545 -0.00000193 -0.00000639 0.91D-07 0.94D-06 30143.24
15 3 3 1.16948777 -0.70817468 -267.56335967 -0.00000504 -0.00000710 0.67D-07 0.11D-05 30143.24
15 4 4 1.16682707 -0.70368416 -267.53955137 -0.00001285 -0.00000492 0.14D-05 0.67D-06 30143.24
15 5 5 1.16686663 -0.70372136 -267.53955614 -0.00001809 -0.00000563 0.17D-05 0.76D-06 30143.24
16 1 1 1.17150494 -0.71146282 -267.57610565 -0.00003545 -0.00000035 0.58D-05 0.39D-07 32186.69
16 2 2 1.16941671 -0.70809664 -267.56349140 -0.00000595 -0.00000087 0.15D-05 0.14D-06 32186.69
16 3 3 1.16950077 -0.70818585 -267.56337084 -0.00001117 -0.00000071 0.17D-05 0.95D-07 32186.69
16 4 4 1.16683586 -0.70370162 -267.53956883 -0.00001746 -0.00001373 0.11D-05 0.21D-05 32186.69
16 5 5 1.16687895 -0.70374633 -267.53958112 -0.00002498 -0.00001754 0.12D-05 0.27D-05 32186.69
17 1 1 1.17150364 -0.71149693 -267.57613976 -0.00003411 -0.00005751 0.74D-07 0.90D-05 34228.80
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Peterson, Kirk

unread,

May 25, 2022, 9:41:03 AM5/25/22

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

Dear Behnam,

I would suggest trying an IPEA shift. See https://www.molpro.net/manual/doku.php?id=multireference_rayleigh_schroedinger_perturbation_theory#level_shifts

regards,

-Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of behnam nikoobakht <bniko...@gmail.com>
Date: Wednesday, May 25, 2022 at 2:41 AM
To: molpr...@googlegroups.com <molpr...@googlegroups.com>
Subject: [molpro-user] Problem with RS2C calculation

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