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Hi,
<div class=""><br class="">
</div>
<div class="">I’m not sure why the CI is crashing, but your choice of basis set seems certainly wrong to me - you’ve chosen to use the OptRi auxiliary set for C and N for use as the orbital set. These are not designed for that purpose and will give very, very
poor results. I’m surprised you could even get a HF to converge with this combination. It seems like you should be using aug-cc-pVTZ-DK to me.</div>
<div class=""><br class="">
</div>
<div class="">regards,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
<div>
<blockquote type="cite" class="">
<div class="">On May 15, 2017, at 11:58 AM, NAGENDRANATH MANNA <<a href="mailto:nagenmanna09@gmail.com" class="">nagenmanna09@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">Dear Molpro users and Developers,<br class="">
<br class="">
I am trying to run a MRCI/SO job in Molpro 2012.1 with single processor (Opteron(tm)) of my system. The input is generated by a quantum chemistry software SHARC (<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__sharc-2Dmd.org&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=eaB9fjntuyhD6uYBzBV65L7YdSRDDm0IB1UD-M8CGc0&s=xegvvQFcHcCv1bZ7TtYRFjFt7w66aTcdSkQXN_d5274&e=" target="_blank" class="">https://sharc-md.org</a>)
that has Molpro as interface.<br class="">
However, the job crashes just before the CI iteration and the error messages are printed in two different files while the main output (MOLPRO.out) doesn't contain any error messages. The error messages read-<br class="">
<br class="">
MOLPRO.err -<br class="">
<br class="">
Received signal 1 Hangup<br class="">
Last System Error Message from Task 0:: Inappropriate ioctl for device<br class="">
0: ARMCI aborting 128 (0x80).<br class="">
system error message: Inappropriate ioctl for device<br class="">
<br class="">
<br class="">
MOLPO.out_1<br class="">
<br class="">
GLOBAL ERROR fehler on processor 0<br class="">
0:0:fehler:: 128<br class="">
(rank:0 hostname:altius pid:54348):ARMCI DASSERT fail. src/common/armci.c:ARMCI_
<div dir="ltr" class=""><wbr class="">Error():208 cond:0<br class="">
0: ARMCI aborting 128 (0x80).<br class="">
<br class="">
<br class="">
<br class="">
Running the job with multi processors gives same error messages.<br class="">
If I remove the 'noexc' card from CI directive the job gives a normal termination<br class="">
but doesn't help me since I want CI with excitations. The main output(MOLPRO.out) looks like-<br class="">
<br class="">
<pre class=""> Primary working directories : ./
Secondary working directories : ./
Wavefunction directory : /home/soumitra/CI_00/ICOND_<wbr class="">00000/scratch/master_2/
Main file repository : /home/soumitra/CI_00/ICOND_<wbr class="">00000/scratch/master_2/
SHA1 : 2c68d29c09da70e1723824271fadde<wbr class="">4bcd5f07a0
ARCHNAME : Linux/x86_64
FC : /opt/intel/compilerpro-12.0.2.<wbr class="">137/bin/intel64/ifort
FCVERSION : 12.0.2
BLASLIB :
id : ranjan
Nodes nprocs
altius 1
Using customized tuning parameters: mindgm=4; mindgv=4; mindgc=1; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,MOLPRO input from SHARC-MOLPRO interface 1.1
memory,1875000,k
file,1,./integrals
file,2,./wf
file,3,./wf.guess,old
dkho=2
basis={
!D.H. Bross and K.A. Peterson, Theor. Chem. Acc. 133, 1434 (2014).
!Douglas-Kroll correlation consistent polarized Valence Triple-ζ Basis Set for I, Augmenting Functions
! aug-cc-pVTZ-DK
s,I,5.994467E+08,9.055635E+07,<wbr class="">1.919947E+07,5.255505E+06,1.<wbr class="">734341E+06,6.531015E+05,2.<wbr class="">688926E+05,1.172339E+05,5.<wbr class="">292129E+04,2.438048E+04,1.<wbr class="">137444E+04,5.361031E+03,2.<wbr class="">556631E+03,1.238741E+03,6.<wbr class="">130568E+02,3.115099E+02,1.<wbr class="">631053E+02,8.806397E+01,4.<wbr class="">885512E+01,2.759266E+01,1.<wbr class="">560933E+01,8.629135E+00,4.<wbr class="">503823E+00,2.346097E+00,1.<wbr class="">179513E+00,4.159963E-01,2.<wbr class="">048764E-01,9.550402E-02,4.<wbr class="">409309E-02;
c,1.28,4.0157900E-05,1.<wbr class="">0611000E-04,2.7380700E-04,5.<wbr class="">7361300E-04,1.1149600E-03,2.<wbr class="">0340100E-03,3.6661400E-03,6.<wbr class="">6035800E-03,1.2139900E-02,2.<wbr class="">2830000E-02,4.3911600E-02,8.<wbr class="">4718400E-02,1.5663300E-01,2.<wbr class="">5341800E-01,3.0698400E-01,2.<wbr class="">1874500E-01,6.4532900E-02,5.<wbr class="">0999600E-03,7.5136400E-05,1.<wbr class="">5516500E-04,-2.0417300E-04,8.<wbr class="">3843200E-05,-5.2162600E-05,3.<wbr class="">2013100E-05,-1.0835300E-05,4.<wbr class="">3177400E-06,-2.6119700E-06,6.<wbr class="">7331800E-07;
c,1.28,-1.3927700E-05,-3.<wbr class="">6812100E-05,-9.5040500E-05,-1.<wbr class="">9931100E-04,-3.8802900E-04,-7.<wbr class="">0964200E-04,-1.2836700E-03,-2.<wbr class="">3248800E-03,-4.3089000E-03,-8.<wbr class="">2088800E-03,-1.6122300E-02,-3.<wbr class="">2243200E-02,-6.3554800E-02,-1.<wbr class="">1570900E-01,-1.7192400E-01,-1.<wbr class="">5309800E-01,5.5597400E-02,3.<wbr class="">9643100E-01,4.7114600E-01,2.<wbr class="">1192800E-01,3.1140900E-02,1.<wbr class="">2633500E-03,6.2375900E-05,-2.<wbr class="">3102400E-04,3.2935500E-06,-9.<wbr class="">3029200E-06,8.7522200E-06,-1.<wbr class="">4600200E-06;
c,1.28,6.2311300E-06,1.<wbr class="">6469900E-05,4.2525700E-05,8.<wbr class="">9191800E-05,1.7369500E-04,3.<wbr class="">1773600E-04,5.7518000E-04,1.<wbr class="">0421700E-03,1.9349400E-03,3.<wbr class="">6904500E-03,7.2779200E-03,1.<wbr class="">4615800E-02,2.9137600E-02,5.<wbr class="">3935800E-02,8.3188300E-02,7.<wbr class="">7252000E-02,-3.6349400E-02,-3.<wbr class="">0242000E-01,-4.7416900E-01,-2.<wbr class="">1491200E-01,4.7132300E-01,7.<wbr class="">1683200E-01,2.0106300E-01,5.<wbr class="">0878300E-03,2.9139400E-03,-6.<wbr class="">2056000E-04,2.9419300E-04,-9.<wbr class="">4797100E-05;
c,1.28,-2.8106800E-06,-7.<wbr class="">4291200E-06,-1.9182600E-05,-4.<wbr class="">0233700E-05,-7.8358000E-05,-1.<wbr class="">4334300E-04,-2.5953500E-04,-4.<wbr class="">7027600E-04,-8.7350500E-04,-1.<wbr class="">6663000E-03,-3.2891700E-03,-6.<wbr class="">6108200E-03,-1.3211600E-02,-2.<wbr class="">4540400E-02,-3.8157400E-02,-3.<wbr class="">5758700E-02,1.7594800E-02,1.<wbr class="">5349200E-01,2.5470300E-01,1.<wbr class="">2673100E-01,-3.5376800E-01,-8.<wbr class="">3552400E-01,-8.7379300E-02,8.<wbr class="">6152700E-01,5.3226100E-01,3.<wbr class="">2775700E-02,-6.6560300E-03,1.<wbr class="">6574000E-03;
c,1.28,9.7150800E-07,2.<wbr class="">5678200E-06,6.6305600E-06,1.<wbr class="">3906300E-05,2.7086500E-05,4.<wbr class="">9541800E-05,8.9731700E-05,1.<wbr class="">6250700E-04,3.0212200E-04,5.<wbr class="">7567200E-04,1.1383200E-03,2.<wbr class="">2837500E-03,4.5776000E-03,8.<wbr class="">4806700E-03,1.3275300E-02,1.<wbr class="">2314000E-02,-5.8866700E-03,-5.<wbr class="">5006900E-02,-8.9600000E-02,-4.<wbr class="">9874700E-02,1.4223000E-01,3.<wbr class="">4265700E-01,2.9528900E-02,-5.<wbr class="">1257600E-01,-4.9847000E-01,4.<wbr class="">4645300E-01,6.5134100E-01,2.<wbr class="">3355200E-01;
c,26.26,1.0000000E+00;
c,28.28,1.0000000E+00;
c,29.29,1.0000000E+00;
p,I,4.232731E+06,6.683170E+05,<wbr class="">1.434042E+05,3.900861E+04,1.<wbr class="">271633E+04,4.751625E+03,1.<wbr class="">966439E+03,8.783574E+02,4.<wbr class="">155601E+02,2.054585E+02,1.<wbr class="">051346E+02,5.526625E+01,2.<wbr class="">964139E+01,1.609432E+01,8.<wbr class="">755589E+00,4.703722E+00,2.<wbr class="">398238E+00,1.202481E+00,5.<wbr class="">258532E-01,2.395947E-01,9.<wbr class="">337968E-02,3.269169E-02;
c,1.21,1.4579700E-05,5.<wbr class="">0100200E-05,1.7175100E-04,5.<wbr class="">4956100E-04,1.7483500E-03,5.<wbr class="">5157600E-03,1.6923100E-02,4.<wbr class="">8332600E-02,1.2063300E-01,2.<wbr class="">4071700E-01,3.4360700E-01,2.<wbr class="">8749300E-01,1.1090200E-01,1.<wbr class="">4891100E-02,5.5473400E-04,1.<wbr class="">2671300E-05,-1.3199500E-04,9.<wbr class="">8730000E-07,-1.2082100E-05,5.<wbr class="">5230600E-06,-5.3493000E-07;
c,1.21,-6.8396400E-06,-2.<wbr class="">3520800E-05,-8.0761300E-05,-2.<wbr class="">5884900E-04,-8.2695400E-04,-2.<wbr class="">6200200E-03,-8.1304900E-03,-2.<wbr class="">3604600E-02,-6.1001300E-02,-1.<wbr class="">2725500E-01,-1.9264500E-01,-1.<wbr class="">3005900E-01,1.4536900E-01,4.<wbr class="">6203500E-01,4.1344300E-01,1.<wbr class="">1569700E-01,9.7459300E-03,1.<wbr class="">1524100E-04,2.2183200E-04,-1.<wbr class="">2514100E-04,1.1439500E-05;
c,1.21,2.9878500E-06,1.<wbr class="">0276100E-05,3.5298000E-05,1.<wbr class="">1315300E-04,3.6188800E-04,1.<wbr class="">1471100E-03,3.5694300E-03,1.<wbr class="">0391600E-02,2.7061800E-02,5.<wbr class="">6939400E-02,8.7556100E-02,5.<wbr class="">4430500E-02,-9.5306200E-02,-3.<wbr class="">0624700E-01,-2.9540900E-01,2.<wbr class="">0995500E-01,6.0117000E-01,3.<wbr class="">7127100E-01,4.7900300E-02,-5.<wbr class="">4077200E-04,1.2407300E-03;
c,1.21,-8.8153200E-07,-3.<wbr class="">0313800E-06,-1.0417700E-05,-3.<wbr class="">3368800E-05,-1.0689100E-04,-3.<wbr class="">3815500E-04,-1.0554900E-03,-3.<wbr class="">0646400E-03,-8.0208300E-03,-1.<wbr class="">6822200E-02,-2.6126100E-02,-1.<wbr class="">5618400E-02,2.9234300E-02,9.<wbr class="">8725400E-02,9.0978700E-02,-8.<wbr class="">7198400E-02,-2.6052600E-01,-1.<wbr class="">6886000E-01,2.4446400E-01,5.<wbr class="">5704400E-01,3.8932000E-01;
c,19.19,1.0000000E+00;
c,21.21,1.0000000E+00;
c,22.22,1.0000000E+00;
d,I,5.155846E+03,1.436061E+03,<wbr class="">5.251996E+02,2.262777E+02,1.<wbr class="">070533E+02,5.336688E+01,2.<wbr class="">743701E+01,1.439100E+01,7.<wbr class="">628801E+00,3.984593E+00,2.<wbr class="">020789E+00,9.988940E-01,4.<wbr class="">673054E-01,1.922218E-01,7.<wbr class="">821770E-02;
c,1.14,1.1995200E-04,9.<wbr class="">8059900E-04,5.8131000E-03,2.<wbr class="">4537700E-02,7.8197000E-02,1.<wbr class="">8788900E-01,3.1618300E-01,3.<wbr class="">5223400E-01,2.1128600E-01,5.<wbr class="">3036700E-02,3.4951600E-03,1.<wbr class="">5726200E-04,-6.7415900E-05,3.<wbr class="">4768900E-07;
c,1.14,-4.9263900E-05,-4.<wbr class="">0407900E-04,-2.4019300E-03,-1.<wbr class="">0219700E-02,-3.2925100E-02,-8.<wbr class="">0387100E-02,-1.3237700E-01,-1.<wbr class="">3353800E-01,2.5414700E-02,3.<wbr class="">0192400E-01,4.3983400E-01,3.<wbr class="">0228200E-01,8.6282100E-02,6.<wbr class="">8299500E-03;
c,13.13,1.0000000E+00;
c,14.14,1.0000000E+00;
c,15.15,1.0000000E+00;
f,I,4.062113E-01,1.848131E-01;
c,1.1,1.0000000E+00;
c,2.2,1.0000000E+00;
!Carbon Basis
!K.E. Yousaf and K.A. Peterson, Chem. Phys. Lett. 476, 303 (2009).
!Auxiliary RI (OptRI) matched to the aug-cc-pV(n+d)Z Triple-ζ Basis Set for C
!This should be used within the CABS framework with the above orbital set
! aug-cc-pVTZ
s,C,3.964205E+00,1.350899E+00,<wbr class="">3.471601E-01,7.129558E-02;
c,1.1,1.000000E+00;
c,2.2,1.000000E+00;
c,3.3,1.000000E+00;
c,4.4,1.000000E+00;
p,C,3.363437E+00,1.079380E+00,<wbr class="">5.719811E-01,1.805508E-01,5.<wbr class="">362891E-02;
c,1.1,1.000000E+00;
c,2.2,1.000000E+00;
c,3.3,1.000000E+00;
c,4.4,1.000000E+00;
c,5.5,1.000000E+00;
d,C,4.948435E+00,2.042078E+00,<wbr class="">4.992050E-01,1.497377E-01;
c,1.1,1.000000E+00;
c,2.2,1.000000E+00;
c,3.3,1.000000E+00;
c,4.4,1.000000E+00;
!f,C,3.489720E+00,1.360408E+<wbr class="">00,5.069687E-01;
!c,1.1,1.000000E+00;
!c,2.2,1.000000E+00;
!c,3.3,1.000000E+00;
!g,C,1.603084E+00,5.832311E-<wbr class="">01;
!c,1.1,1.000000E+00;
!c,2.2,1.000000E+00;
! Nitrogen basis
!K.E. Yousaf and K.A. Peterson, Chem. Phys. Lett. 476, 303 (2009).
!Auxiliary RI (OptRI) matched to the aug-cc-pV(n+d)Z Triple-ζ Basis Set for N
!This should be used within the CABS framework with the above orbital set
! aug-cc-pVTZ
s,N,5.847742E+00,2.000155E+00,<wbr class="">4.941383E-01,8.638474E-02;
c,1.1,1.000000E+00;
c,2.2,1.000000E+00;
c,3.3,1.000000E+00;
c,4.4,1.000000E+00;
p,N,4.446368E+00,1.454894E+00,<wbr class="">8.850867E-01,2.580346E-01,7.<wbr class="">345242E-02;
c,1.1,1.000000E+00;
c,2.2,1.000000E+00;
c,3.3,1.000000E+00;
c,4.4,1.000000E+00;
c,5.5,1.000000E+00;
d,N,7.983611E+00,3.426808E+00,<wbr class="">7.908444E-01,2.395991E-01;
c,1.1,1.000000E+00;
c,2.2,1.000000E+00;
c,3.3,1.000000E+00;
c,4.4,1.000000E+00;
!f,N,5.404035E+00,2.024177E+<wbr class="">00,7.290710E-01;
!c,1.1,1.000000E+00;
!c,2.2,1.000000E+00;
!c,3.3,1.000000E+00;
!g,N,2.528677E+00,9.505394E-<wbr class="">01;
!c,1.1,1.000000E+00;
!c,2.2,1.000000E+00;
}
nosym
bohr
geometry={
I1 0.000000000 -0.897833100 0.000000000
C2 0.000000000 2.957209660 0.000000000
N3 0.000000000 5.173022970 0.000000000
}
gprint,orbitals,civectors;
gthresh,civec=0.00001,printci=<wbr class="">0.0050000000,twoint=1.d-16
gexpec,lop2
{casscf,maxit=60,energy=0.<wbr class="">0000000100,gradient=0.<wbr class="">0000001000,step=0.0010000000
frozen,0
closed,25
occ,37
start,2140.3
orbital,2140.2
wf,65,1,1
state,6
weight,1,1,1,1,1,1
expec2,lxx,lyy,lzz
};
PUT,MOLDEN,orbs.molden;
{ci
maxiter,3000,1000
orbital,2140.2
save,6002.2
core,25
wf,65,1,1
state,6
};
{ci
hlsmat,ls,6002.2
print,hls=2, vls=2
option,matel=1
};
Variables initialized (766), CPU time= 0.00 sec
Commands initialized (545), CPU time= 0.02 sec, 513 directives.
Default parameters read. Elapsed time= 0.06 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 30 Aug 2012 10:17:55
******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">**********
LABEL * MOLPRO input from SHARC-MOLPRO interface 1.1
Linux-3.13.0-46-generic/<wbr class="">altius(x86_64) 64 bit serial version DATE: 12-May-17 TIME: 03:09:51
******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">**********
SHA1: 2c68d29c09da70e1723824271fadde<wbr class="">4bcd5f07a0
******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">**********
Variable memory set to 1875000000 words, buffer space 230000 words
Permanent file 1 ./integrals assigned. Implementation=df Size= 63.04 MB
Permanent file 2 ./wf assigned. Implementation=df
Permanent file 3 ./wf.guess assigned. Implementation=df Size= 2.50 MB
PROGRAM * RESTART
Reading variables from file 1
_NUMVAR = 774.00000000
_DKROLL_DONE = 211.00000000
_INTDONE = 1.00000000
_DIRECT = 0.00000000
_DKHO = 2.00000000
_DKHP = 1.00000000
_BASIS = USERDEF
_ZUNIT = BOHR
_NELEC = 66.00000000
_PROGRAM = MATROP
_CPUSTEP = 0.04000000
_SYSSTEP = 0.00000000
_WALLSTEP = 0.05000000
_BASINP = 610.00000000
_CPUTOT = 20.97000000
_ENUC = 162.55566768
_GRADEXFAC = 9999.00000000
_SEIG_MIN = 0.00032020
_SEWPROP = 1.00000000
_STATUS = 0.00000000
_SYSTOT = 1.03000000
_WALLTOT = 22.00000000
_OUTPUT = /home/soumitra/CI_00/ICOND_<wbr class="">00000/scratch/integrals/<wbr class="">MOLPRO.xml
_PGROUP = C1
_TIME = 03:09:27
Reading variables from file 3
_NUMVAR = 778.00000000
_FOCKDONE = 1.00000000
_HESSDONE = 1.00000000
_ZUNIT = ANG
_OPTCONV = 0.00017526
_PROGRAM = FREQ
_CPUSTEP = 0.01000000
_WALLSTEP = 0.01000000
_CPUTOT = 1996.39000000
_CPUSORT = 0.33000000
_SYSSORT = 0.05000000
_WALLSORT = 0.41000000
_DFTEXFAC = 1.00000000
_DMX = 0.00000000
_DMY = -1.29725367
_DMZ = 0.00000000
_DMX_SCF = 0.00000000
_DMY_SCF = -1.55315194
_DMZ_SCF = 0.00000000
_FREQUENCIES(1:9) = 0.00001093 0.00000289 0.00000174 0.00000806 0.00001372 305.35035597
305.35318398 470.72068600 2191.13964052
_EHOMO = -0.41361730
_ELUMO = 0.04847078
_ENERGY = -7161.35871551
_ENUC = 162.55566773
_EPS1(1:37) = -1207.74129780 -191.67233709 -172.81854032 -172.81729365 -172.81729365 -40.32302482
-33.94034870 -33.93481645 -33.93481645 -23.99208200 -23.99016486 -23.99016486
-23.98481568 -23.98481568 -15.56688215 -11.26715542 -7.76041813 -5.64374409
-5.63091957 -5.63091957 -2.34437131 -2.34437131 -2.33317727 -2.33317727
-2.32360013 -0.98917944 -0.43636147 -0.43636147 -1.01368364 -0.78760405
-0.65334891 -0.47307950 -0.47307950 0.29629288 0.29629288 0.20027010
1.08925492
_FREQSTEP = 13.00000000
_GRADENERG = -7161.35871487
_GRADMETHOD = 5.00000000
_VIRIAL = -0.00009459
_ITERATIONS = 1.00000000
_LASTNELEC = 16.00000000
_LASTSPIN = 0.00000000
_LASTSYM = 1.00000000
_LL = 8161.48542414
_MPP_PROG = 1.00000000
_NPROC_MPP = 8.00000000
_NPROC_MPPX = 8.00000000
_OPTCONVMX = 0.00017474
_OPTCONVRMS = 0.00010119
_OPTGRAD = 0.00010024
_OPTGRADMX = 0.00009709
_OPTGRADRMS = 0.00002506
_OPTSTEP = 2.00000000
_ORBITAL = 2140.20000000
_SEIG_MIN = 0.00248104
_STATUS = 1.00000000
_SYSTOT = 163.08000000
_WALLTOT = 2291.13000000
_ZPE = 0.00745545
_DATE = 10-Mar-17
_LASTORB = MCSCF
_MACHINE = Linux-3.13.0-46-generic/<wbr class="">altius(x86_64) 64 bit mpp version
_OUTPUT = /home/soumitra/excite3/icn_<wbr class="">freq/6311g-basis/MOLPRO_6311g.<wbr class="">xml
_TIME = 12:16:39
DKROLL = 1.00000000
_LXLX = 4080.74271207
_LYLY = 0.00000000
_LZLZ = 4080.74271208
******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">**********
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 24 66.11 500 610 700 900 950 970 1000 129 960 1700
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
1101 1401 1411 1412 1650 1100 1400 1410 1200 1210
SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01
1300 1080 1600 701
ERIS AOSYM SMH GEOM
2 2 0.94 500 701
VAR GEOM
3 15 2.63 500 610 700 1000 520 2100 2140 5001 5002 5003
VAR BASINP GEOM BASIS MCVARS RHF MCSCF CPSAMC CPSAMC CPSAMC
5300 5400 5450 5004 701
HESS FREQ NMOD CPSAMC GEOM
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.17 0.02
REAL TIME * 0.18 SEC
DISK USED * 66.13 MB
******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">**********
SETTING DKHO = 2.00000000
SETTING BASIS = USERDEF
ZSYMEL=NOSYM
ZUNIT=BOHR
Geometry recognized as XYZ
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-03 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01
Invalid operator on EXPEC directive: LOP2 (2-electron operator)
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 25 ( 25 )
Number of active orbitals: 12 ( 12 )
Number of external orbitals: 109 ( 109 )
State symmetry 1
Number of electrons: 15 Spin symmetry=Doublet Space symmetry=1
Number of states: 6
Number of CSFs: 188760 (392040 determinants, 392040 intermediate states)
Molecular orbitals read from record 2140.3 Type=MCSCF/NATURAL (state 1.1)
Present basis size: 146
Previous basis size: 98
Previous occupation: 37
Previous closed-shells: 25
Present occupation: 37
Present closed-shells: 25
Wavefunction symmetry: 1 Singlet
Orbital overlap <old|new>: < 1.1| 1.1> = 0.999395 < 2.1| 2.1> = 0.999944 < 3.1| 3.1> = 0.999849 < 4.1| 4.1> = 0.999849
< 5.1| 5.1> = 0.999849 < 6.1| 6.1> = 0.999983 < 7.1| 7.1> = 0.999992 < 8.1| 8.1> = 0.999992
< 9.1| 9.1> = 0.999992 <10.1|10.1> = 0.999962 <11.1|11.1> = 0.999962 <12.1|12.1> = 0.999962
<13.1|13.1> = 0.999962 <14.1|14.1> = 0.999962 <15.1|15.1> = 0.934362 <16.1|16.1> = 0.928639
<17.1|17.1> = 0.999988 <18.1|18.1> = 0.999992 <19.1|19.1> = 0.999992 <20.1|20.1> = 0.999992
<21.1|21.1> = 0.999762 <22.1|22.1> = 0.999762 <23.1|23.1> = 0.999760 <24.1|24.1> = 0.999760
<25.1|25.1> = 0.999780 <26.1|26.1> = 0.999956 <27.1|27.1> = 0.999991 <28.1|28.1> = 0.999991
<29.1|29.1> = 0.996824 <30.1|30.1> = 0.997812 <31.1|31.1> = 0.998911 <32.1|32.1> = 0.999813
<33.1|33.1> = 0.999813 <34.1|34.1> = 0.999617 <35.1|35.1> = 0.999617 <36.1|36.1> = 0.997114
<37.1|37.1> = 0.997073
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 2 3 1 1 2 3 1 2 3 4 1 1 1 1 1 2 3 2 3 4 1 1 1 3 2 1 1 1 2 3 3 2 1 1 1 1 2
3 2 3 1 4 1 1 2 3 1 4 3 2 1 2 3 1 2 3 4 1 3 2 1 4 1 1 1 1 3 2 4 1 1 3 2 2 3 2 3
4 1 1 2 3 1 2 3 1 1 4 3 2 1 2 3 1 1 4 1 1 3 2 2 3 4 1 1 4 1 3 2 1 1 3 2 1 1 2 3
1 2 3 4 1 2 3 1 1 2 3 1 1 2 3 1 3 2 1 4 1 4 1 3 2 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-06 (gradient) 0.10E-07 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.16667 0.16667 0.16667 0.16667 0.16667 0.16667
Number of orbital rotations: 4333 ( 300 Core/Active 2725 Core/Virtual 0 Active/Active 1308 Active/Virtual)
Total number of variables: 2356573
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 130 43 0 -7182.36579646 -7183.37233224 -1.00653578 4.91976289 0.00114456 0.01848500 0.40D+00 848.31
2 90 52 0 -7183.37321909 -7183.37442726 -0.00120817 0.06967582 0.00000226 0.00426489 0.42D-01 1864.15
3 90 46 0 -7183.37443211 -7183.37443219 -0.00000008 0.00037781 0.00000004 0.00011253 0.80D-03 2801.34
4 80 30 0 -7183.37443219 -7183.37443219 0.00000000 0.00000254 0.00000001 0.00000132 0.18D-04 3430.45
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.83D-07
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -7183.450373960047
Nuclear energy 162.55566768
Kinetic energy 8408.95990389
One electron energy -10154.40274320
Two electron energy 2808.39670156
Virial ratio 1.85426146
!MCSCF STATE 1.1 Dipole moment 0.00000000 -1.24734921 0.00000000
Dipole moment /Debye 0.00000000 -3.17023781 0.00000000
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -7183.450373959980
Nuclear energy 162.55566768
Kinetic energy 8408.95990389
One electron energy -10154.40274320
Two electron energy 2808.39670156
Virial ratio 1.85426146
!MCSCF STATE 2.1 Dipole moment 0.00000000 -1.24734921 0.00000000
Dipole moment /Debye 0.00000000 -3.17023781 0.00000000
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -7183.431642186443
Nuclear energy 162.55566768
Kinetic energy 8409.74763377
One electron energy -10161.24987456
Two electron energy 2815.26256469
Virial ratio 1.85417922
!MCSCF STATE 3.1 Dipole moment 0.00000000 2.06501704 0.00000000
Dipole moment /Debye 0.00000000 5.24840601 0.00000000
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -7183.316642845431
Nuclear energy 162.55566768
Kinetic energy 8409.49409041
One electron energy -10157.83021655
Two electron energy 2811.95790602
Virial ratio 1.85419129
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.41557201 0.00000000
Dipole moment /Debye 0.00000000 1.05620950 0.00000000
Results for state 5.1
=====================
!MCSCF STATE 5.1 Energy -7183.316642845408
Nuclear energy 162.55566768
Kinetic energy 8409.49409041
One electron energy -10157.83021655
Two electron energy 2811.95790602
Virial ratio 1.85419129
!MCSCF STATE 5.1 Dipole moment 0.00000000 0.41557201 0.00000000
Dipole moment /Debye 0.00000000 1.05620950 0.00000000
Results for state 6.1
=====================
!MCSCF STATE 6.1 Energy -7183.280917317139
Nuclear energy 162.55566768
Kinetic energy 8408.90305291
One electron energy -10153.86402888
Two electron energy 2808.02744388
Virial ratio 1.85424708
!MCSCF STATE 6.1 Dipole moment 0.00000000 -1.08709357 0.00000000
Dipole moment /Debye 0.00000000 -2.76293527 0.00000000
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF trans <3.1|DMX|1.1> -0.000012436475 au = -0.000031608296 Debye
!MCSCF trans <3.1|DMX|2.1> 0.146157664034 au = 0.371471395756 Debye
!MCSCF trans <4.1|DMX|3.1> 0.243482440307 au = 0.618830100636 Debye
!MCSCF trans <5.1|DMX|3.1> -0.000002486923 au = -0.000006320713 Debye
!MCSCF trans <6.1|DMX|1.1> 0.000032039726 au = 0.000081431526 Debye
!MCSCF trans <6.1|DMX|2.1> -0.376541710375 au = -0.957010880254 Debye
!MCSCF trans <6.1|DMX|4.1> -0.168451430451 au = -0.428132786606 Debye
!MCSCF trans <6.1|DMX|5.1> 0.000001720558 au = 0.000004372936 Debye
!MCSCF expec <1.1|DMY|1.1> -1.247349212972 au = -3.170237812705 Debye
!MCSCF expec <2.1|DMY|2.1> -1.247349212962 au = -3.170237812680 Debye
!MCSCF expec <3.1|DMY|3.1> 2.065017038622 au = 5.248406005022 Debye
!MCSCF trans <4.1|DMY|1.1> -0.000041663968 au = -0.000105892307 Debye
!MCSCF trans <4.1|DMY|2.1> 0.556443449121 au = 1.414245541418 Debye
!MCSCF expec <4.1|DMY|4.1> 0.415572007512 au = 1.056209502853 Debye
!MCSCF trans <5.1|DMY|1.1> 0.556443449403 au = 1.414245542133 Debye
!MCSCF trans <5.1|DMY|2.1> 0.000041663968 au = 0.000105892307 Debye
!MCSCF expec <5.1|DMY|5.1> 0.415572007147 au = 1.056209501925 Debye
!MCSCF trans <6.1|DMY|3.1> -0.230363157090 au = -0.585486392798 Debye
!MCSCF expec <6.1|DMY|6.1> -1.087093568753 au = -2.762935272472 Debye
!MCSCF trans <3.1|DMZ|1.1> 0.146157663044 au = 0.371471393240 Debye
!MCSCF trans <3.1|DMZ|2.1> 0.000012436475 au = 0.000031608295 Debye
!MCSCF trans <4.1|DMZ|3.1> 0.000002486923 au = 0.000006320713 Debye
!MCSCF trans <5.1|DMZ|3.1> 0.243482440001 au = 0.618830099857 Debye
!MCSCF trans <6.1|DMZ|1.1> -0.376541710601 au = -0.957010880828 Debye
!MCSCF trans <6.1|DMZ|2.1> -0.000032039726 au = -0.000081431526 Debye
!MCSCF trans <6.1|DMZ|4.1> -0.000001720558 au = -0.000004372936 Debye
!MCSCF trans <6.1|DMZ|5.1> -0.168451429965 au = -0.428132785370 Debye
!MCSCF expec <1.1|LXLX|1.1> 3765.392907188135
!MCSCF expec <2.1|LXLX|2.1> 3762.279030124360
!MCSCF expec <3.1|LXLX|3.1> 3751.508136259470
!MCSCF expec <4.1|LXLX|4.1> 3759.161953603694
!MCSCF expec <5.1|LXLX|5.1> 3769.835040581679
!MCSCF expec <6.1|LXLX|6.1> 3762.640810519120
!MCSCF expec <1.1|LYLY|1.1> 0.999999999989
!MCSCF expec <2.1|LYLY|2.1> 0.999999999989
!MCSCF expec <3.1|LYLY|3.1> -0.000000000001
!MCSCF expec <4.1|LYLY|4.1> 0.999999999995
!MCSCF expec <5.1|LYLY|5.1> 0.999999999996
!MCSCF expec <6.1|LYLY|6.1> -0.000000000002
!MCSCF expec <1.1|LZLZ|1.1> 3762.279030155710
!MCSCF expec <2.1|LZLZ|2.1> 3765.392907222198
!MCSCF expec <3.1|LZLZ|3.1> 3751.508136287372
!MCSCF expec <4.1|LZLZ|4.1> 3769.835040609789
!MCSCF expec <5.1|LZLZ|5.1> 3759.161953638235
!MCSCF expec <6.1|LZLZ|6.1> 3762.640810553373
!MCSCF expec <1.1|L**2|1.1> 7528.671937343834
!MCSCF expec <2.1|L**2|2.1> 7528.671937346547
!MCSCF expec <3.1|L**2|3.1> 7503.016272546841
!MCSCF expec <4.1|L**2|4.1> 7529.996994213478
!MCSCF expec <5.1|L**2|5.1> 7529.996994219910
!MCSCF expec <6.1|L**2|6.1> 7525.281621072490
NATURAL ORBITALS (state averaged)
==============================<wbr class="">===
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py
1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz
1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0
1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0
1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0
1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3-
1 4f2+ 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 2 1s 2 1s
2 1s 2 1s 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py
2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+
2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+
2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 3 1s 3 1s 3 1s
3 1s 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz
3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 3d0 3 3d2- 3 3d1+ 3 3d2+
3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+
3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1-
1.1 2.00000 -1224.429180 1.000000 0.000000 0.000000 -0.000001 0.000000 0.000001 0.000001 0.000000 0.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.1 2.00000 -193.144089 0.000000 1.000001 0.000001 0.000006 -0.000007 -0.000006 -0.000007 0.000001 0.000000 0.000076
0.000000 0.000000 0.000004 0.000000 0.000000 -0.000005 0.000000 0.000000 -0.000004 0.000000
0.000000 0.000004 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000004
0.000000 0.000000 -0.000007 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 0.000000
0.000000 0.000000 -0.000001 0.000000 0.000001 0.000000 0.000000 0.000001 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000
0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001
0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3.1 2.00000 -173.329581 -0.000001 -0.000077 -0.000001 -0.000017 -0.000002 0.000016 0.000007 -0.000001 0.000000 1.000000
0.000000 0.000000 0.000007 0.000000 0.000000 -0.000009 0.000000 0.000000 -0.000009 0.000000
0.000000 0.000008 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000002
0.000000 0.000000 -0.000004 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 -0.000001
0.000000 0.000000 -0.000002 0.000000 0.000001 0.000000 0.000000 0.000001 0.000000 -0.000001
0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000
0.000001 -0.000002 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002
0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001
0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000
0.000000 -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000
4.1 2.00000 -173.328810 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999997 0.000000
0.002494 -0.000004 0.000000 0.000000 0.000004 0.000000 0.000000 0.000004 0.000000 0.000000
-0.000003 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
0.000005 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5.1 2.00000 -173.328810 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002494 0.000000
0.999997 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000004 0.000000 0.000000 0.000004
0.000000 0.000000 -0.000003 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000001 0.000000
0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000
0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6.1 2.00000 -40.803052 0.000002 0.000009 1.000027 0.000068 0.000233 -0.000065 -0.000055 0.000031 0.000000 -0.000003
0.000000 0.000000 0.000343 0.000000 0.000000 0.000112 0.000000 0.000000 0.000108 0.000000
0.000000 -0.000086 0.000000 0.000000 -0.000036 0.000000 0.000000 0.000000 0.000000 -0.000116
0.000000 0.000000 -0.000200 0.000000 -0.000023 0.000000 0.000000 -0.000040 0.000000 0.000011
0.000000 0.000000 0.000019 0.000000 -0.000019 0.000000 0.000000 -0.000033 0.000000 0.000004
0.000000 0.000000 0.000006 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 0.000003
0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000002 -0.000007
0.000029 -0.000003 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012
0.000000 0.000000 0.000052 0.000000 0.000000 0.000004 0.000000 -0.000001 0.000000 0.000000
-0.000001 0.000000 0.000002 0.000000 0.000000 0.000003 0.000000 -0.000010 0.000000 0.000000
-0.000017 0.000000 0.000011 0.000000 0.000000 0.000020 0.000000 -0.000002 0.000008 -0.000032
-0.000031 0.000000 0.000002 0.000000 0.000000 -0.000012 0.000000 0.000000 0.000023 0.000000
0.000000 0.000020 0.000000 0.000000 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 0.000006
0.000000 0.000001 0.000000 0.000000 0.000001 0.000000
7.1 2.00000 -34.200787 0.000005 0.000025 -0.000226 0.000335 0.000154 -0.000289 -0.000156 -0.000004 0.000000 -0.000005
0.000000 0.000000 1.000028 0.000000 0.000000 0.000236 0.000000 0.000000 0.000238 0.000000
0.000000 -0.000188 0.000000 0.000000 -0.000151 0.000000 0.000000 -0.000005 0.000000 -0.000136
0.000000 0.000000 -0.000235 0.000000 -0.000001 0.000000 0.000000 -0.000003 0.000000 -0.000001
0.000000 0.000000 -0.000001 0.000000 -0.000007 0.000000 0.000000 -0.000012 0.000000 0.000012
0.000000 0.000000 0.000021 0.000000 0.000000 -0.000010 0.000000 0.000000 0.000000 -0.000014
0.000000 0.000000 0.000008 0.000000 0.000000 0.000000 0.000011 0.000000 0.000012 0.000013
-0.000021 0.000056 0.000000 0.000010 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000031
0.000000 0.000000 0.000036 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000
0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000002 0.000000 0.000016 0.000000 0.000000
0.000028 0.000000 0.000018 0.000000 0.000000 0.000031 0.000000 -0.000004 -0.000004 0.000039
-0.000055 0.000000 -0.000004 0.000000 0.000000 0.000022 0.000000 0.000000 -0.000043 0.000000
0.000000 0.000034 0.000000 0.000000 0.000024 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 -0.000005
0.000000 0.000007 0.000000 0.000000 0.000012 0.000000
8.1 2.00000 -34.196874 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000003 0.000364 0.000000 0.999988 0.000000 0.000000 -0.000096 0.000000 0.000000 -0.000091
0.000000 0.000000 0.000078 0.000000 0.000000 0.000060 0.000000 0.000000 -0.000011 0.000000
0.000000 0.000000 0.000000 0.000239 0.000000 0.000000 0.000000 0.000000 0.000024 0.000000
0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000000
0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000
-0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000002 0.000000 0.000000
-0.000005 0.000000 0.000000 -0.000006 0.000000 0.000000 -0.000011 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 -0.000006
0.000000 0.000000 0.000020 0.000000 0.000000 0.000016 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008
9.1 2.00000 -34.196874 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000
0.000000 0.999988 0.000000 -0.000364 -0.000096 0.000000 0.000000 -0.000091 0.000000 0.000000
0.000078 0.000000 0.000000 0.000060 0.000000 0.000000 -0.000011 0.000000 0.000000 0.000000
0.000239 0.000000 0.000000 0.000000 0.000000 0.000024 0.000000 0.000000 0.000000 0.000000
-0.000003 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000000
-0.000001 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000006 0.000000 0.000000
0.000000 0.000002 0.000000 0.000000 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000001 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000005 0.000000
0.000000 -0.000006 0.000000 0.000000 -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000
0.000000 0.000000 0.000000 -0.000025 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 -0.000006 0.000000 0.000000
0.000020 0.000000 0.000000 0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000
------<br class="">------<br class="">------<br class=""><br class=""> 37.1 0.01823 0.888438 0.000421 0.002733 0.010005 0.030509 0.074542 -0.009921 0.134691 0.041404 0.000000 0.000697
0.000000 0.000000 0.007333 0.000000 0.000000 0.047367 0.000000 0.000000 0.144112 0.000000
0.000000 -0.029952 0.000000 0.000000 0.022167 0.000000 0.000000 0.002070 0.000000 -0.000505
0.000000 0.000000 -0.000875 0.000000 -0.013512 0.000000 0.000000 -0.023403 0.000000 0.009015
0.000000 0.000000 0.015615 0.000000 0.000299 0.000000 0.000000 0.000518 0.000000 0.000093
0.000000 0.000000 0.000162 0.000000 0.000000 0.006942 0.000000 0.000000 0.000000 0.008962
0.000000 0.000000 0.004766 0.000000 0.000000 0.000000 0.006153 0.000000 -0.306351 0.115107
0.880733 -0.013035 0.000000 0.187999 0.000000 0.000000 0.287734 0.000000 0.000000 0.467779
0.000000 0.000000 0.154916 0.000000 0.000000 0.122115 0.000000 0.001538 0.000000 0.000000
0.002665 0.000000 0.002791 0.000000 0.000000 0.004834 0.000000 0.019365 0.000000 0.000000
0.033541 0.000000 0.062895 0.000000 0.000000 0.108937 0.000000 0.274788 -0.082616 -0.719864
-0.299841 0.000000 0.207055 0.000000 0.000000 0.196476 0.000000 0.000000 0.456916 0.000000
0.000000 0.230385 0.000000 0.000000 0.013851 0.000000 -0.000168 0.000000 0.000000 -0.000290
0.000000 -0.003653 0.000000 0.000000 -0.006327 0.000000 -0.016387 0.000000 0.000000 -0.028383
0.000000 0.009824 0.000000 0.000000 0.017015 0.000000
Total charge: 0.999999999998
*** IN SYMMETRY 1 ORBITAL 4 SYMMETRY CONTAMINATION OF 0.249D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 5 SYMMETRY CONTAMINATION OF 0.249D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 8 SYMMETRY CONTAMINATION OF 0.363D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 9 SYMMETRY CONTAMINATION OF 0.363D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 13 SYMMETRY CONTAMINATION OF 0.121D-04 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 19 SYMMETRY CONTAMINATION OF 0.725D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 20 SYMMETRY CONTAMINATION OF 0.725D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 21 SYMMETRY CONTAMINATION OF 0.176D-04 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 22 SYMMETRY CONTAMINATION OF 0.175D-04 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 32 SYMMETRY CONTAMINATION OF 0.175D-04 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 33 SYMMETRY CONTAMINATION OF 0.174D-04 HAS BEEN REMOVED
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 2 3 1 1 3 2 1 3 2 4 1 1 1 1 1 2 3 2 3 1 4 1 1 1 1 3 2 1 2 3 3 2 1 1 1 1 3
2 1 4 2 3 1 2 3 1 1 3 2 1 4 1 2 3 1 4 1 2 3 1 3 2 1 1 4 1 2 3 3 2 1 4 1 2 3 1 3
2 1 3 2 4 1 1 3 2 1 1 4 2 3 1 1 1 4 3 2 3 2 2 3 1 1 1 4 3 2 1 2 3 1 1 2 3 1 1 4
1 2 3 1 1 3 2 1 4 1 2 3 1 2 3 1 4 1 2 3 1 1 4 2 3 1
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
CI vector
=========
22222a220000 0.0000000 0.0000000 -0.3648602 0.0000000 0.0000000 0.8414344
22a222220000 0.0000000 0.0000000 -0.8166499 0.0000000 0.0000000 -0.3519839
2222a2220000 0.0000811 -0.7342518 0.0000000 -0.5357113 0.0000305 0.0000000
222a22220000 0.7342518 0.0000811 0.0000000 -0.0000305 -0.5357113 0.0000000
222222a20000 0.0000466 -0.5614161 0.0000000 0.7271474 -0.0000613 0.0000000
2222222a0000 0.5614161 0.0000466 0.0000000 0.0000613 0.7271474 0.0000000
22a2222ba000 0.0000000 0.0000000 0.1677444 0.0000000 0.0000000 -0.0067546
22a222b20a00 0.0000000 0.0000000 0.1677444 0.0000000 0.0000000 -0.0067546
22222220a000 0.0222273 0.0000019 0.0000000 0.0000111 0.1333850 0.0000000
222222020a00 0.0000019 -0.0222273 0.0000000 0.1333850 -0.0000111 0.0000000
222b222aa000 -0.0240908 -0.0000020 0.0000000 0.0000090 0.1257840 0.0000000
2222b2a20a00 -0.0000020 0.0240908 0.0000000 0.1257840 -0.0000090 0.0000000
22222a2ba000 0.0000000 0.0000000 0.0533082 0.0000000 0.0000000 0.1249470
22222ab20a00 0.0000000 0.0000000 0.0533082 0.0000000 0.0000000 0.1249470
2222a2020200 -0.0000119 0.1126888 0.0000000 0.0596984 -0.0000031 0.0000000
222a22202000 -0.1126888 -0.0000119 0.0000000 0.0000031 0.0596984 0.0000000
<br class=""> ---------<br class=""> --------- <br class=""> ---------<br class=""><br class="">
2b2a2a22a00b 0.0000000 0.0000000 0.0022785 0.0000000 0.0000000 -0.0051025
2b22aa220a0b 0.0000000 0.0000000 0.0022785 0.0000000 0.0000000 -0.0051025
a222ab220ba0 0.0000000 0.0000000 0.0007034 0.0000000 0.0000000 -0.0050973
a22a2b22b0a0 0.0000000 0.0000000 0.0007034 0.0000000 0.0000000 -0.0050973
2aaa2222b00b 0.0000000 0.0000000 -0.0050905 0.0000000 0.0000000 -0.0028733
2aa2a2220b0b 0.0000000 0.0000000 -0.0050905 0.0000000 0.0000000 -0.0028733
2b22a2baba0a 0.0000005 -0.0050869 0.0000000 -0.0041632 0.0000003 0.0000000
2b2a22abab0a 0.0050869 0.0000005 0.0000000 -0.0000003 -0.0041632 0.0000000
2222abbbaaa0 0.0000006 -0.0050843 0.0000000 0.0010720 -0.0000001 0.0000000
222a2bbbaaa0 0.0050843 0.0000006 0.0000000 0.0000001 0.0010720 0.0000000
2baa2222a00b 0.0000000 0.0000000 -0.0050720 0.0000000 0.0000000 -0.0019628
2ba2a2220a0b 0.0000000 0.0000000 -0.0050720 0.0000000 0.0000000 -0.0019628
2202a2a22b00 -0.0000004 0.0043140 0.0000000 0.0050640 -0.0000003 0.0000000
220a222ab200 -0.0043140 -0.0000004 0.0000000 0.0000003 0.0050640 0.0000000
a22222202000 0.0000000 0.0000000 -0.0001565 0.0000000 0.0000000 -0.0050549
a22222020200 0.0000000 0.0000000 -0.0001565 0.0000000 0.0000000 -0.0050549
22a2ba2baab0 0.0000000 0.0000000 0.0050479 0.0000000 0.0000000 0.0002075
22ab2ab2aab0 0.0000000 0.0000000 -0.0050479 0.0000000 0.0000000 -0.0002075
22a22b022a00 0.0000002 -0.0020476 0.0000000 0.0050472 -0.0000004 0.0000000
22a22b20a200 0.0020476 0.0000002 0.0000000 0.0000004 0.0050472 0.0000000
22aba022ab20 0.0000000 0.0000000 -0.0050361 0.0000000 0.0000000 -0.0010755
22aab022ba20 0.0000000 0.0000000 -0.0050361 0.0000000 0.0000000 -0.0010755
2222aaababb0 0.0000006 -0.0050294 0.0000000 -0.0036035 0.0000003 0.0000000
222a2ababab0 0.0050294 0.0000006 0.0000000 -0.0000003 -0.0036035 0.0000000
a2222bbabaa0 0.0000000 0.0000000 0.0002979 0.0000000 0.0000000 -0.0050287
a2222bababa0 0.0000000 0.0000000 0.0002979 0.0000000 0.0000000 -0.0050287
20a222202002 0.0000000 0.0000000 -0.0050279 0.0000000 0.0000000 -0.0025874
20a222020202 0.0000000 0.0000000 -0.0050279 0.0000000 0.0000000 -0.0025874
22a22ab02ab0 0.0000000 0.0000000 0.0023089 0.0000000 0.0000000 -0.0050231
22a22a0ba2b0 0.0000000 0.0000000 0.0023089 0.0000000 0.0000000 -0.0050231
22b222a0aba0 -0.0032593 -0.0000003 0.0000000 -0.0000004 -0.0050219 0.0000000
22b2220abaa0 0.0000003 -0.0032593 0.0000000 0.0050219 -0.0000004 0.0000000
22a202202200 0.0000000 0.0000000 -0.0050184 0.0000000 0.0000000 -0.0021234
22a022022200 0.0000000 0.0000000 -0.0050184 0.0000000 0.0000000 -0.0021234
2b2a2220200a -0.0050041 -0.0000006 0.0000000 0.0000003 0.0048878 0.0000000
2b22a202020a -0.0000006 0.0050041 0.0000000 0.0048878 -0.0000003 0.0000000
a2a2b2220ba0 0.0000000 0.0000000 -0.0050013 0.0000000 0.0000000 -0.0024922
a2ab2222b0a0 0.0000000 0.0000000 -0.0050013 0.0000000 0.0000000 -0.0024922
TOTAL ENERGIES -7183.45037396 -7183.45037396 -7183.43164219
-7183.31664285 -7183.31664285 -7183.28091732
******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">**********
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 26 247.42 500 610 700 900 950 970 1000 129 960 1700
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
1101 1401 1411 1412 1650 1100 1400 1410 1200 1210
SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01
1300 1080 1600 701 1380 1700(1)
ERIS AOSYM SMH GEOM JKOP OPER
2 4 1.67 500 701 610 2140
VAR GEOM BASINP MCSCF
3 15 2.63 500 610 700 1000 520 2100 2140 5001 5002 5003
VAR BASINP GEOM BASIS MCVARS RHF MCSCF CPSAMC CPSAMC CPSAMC
5300 5400 5450 5004 701
HESS FREQ NMOD CPSAMC GEOM
PROGRAMS * TOTAL CASSCF RESTART
CPU TIMES * 4128.92 4128.73 0.02
REAL TIME * 4202.18 SEC
DISK USED * 2.07 GB
******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">**********
Dump information in style MOLDEN to orbs.molden
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Occupation numbers read from record 2140.2 Type=MCSCF/NATURAL
Orbital energies read from record 2140.2 Type=MCSCF/NATURAL
Redundancy group numbers read from rec 2140.2 Type=MCSCF/NATURAL
DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig=-1224.4292 GROUP= 102
DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -193.1441 GROUP= 102
DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -173.3296 GROUP= 102
DUMP ORBITAL 6.1 AS ORBITAL 4 occ= 2.0000 eig= -40.8031 GROUP= 102
DUMP ORBITAL 7.1 AS ORBITAL 5 occ= 2.0000 eig= -34.2008 GROUP= 102
DUMP ORBITAL 10.1 AS ORBITAL 6 occ= 2.0000 eig= -24.2434 GROUP= 102
DUMP ORBITAL 14.1 AS ORBITAL 7 occ= 2.0000 eig= -24.2380 GROUP= 102
DUMP ORBITAL 15.1 AS ORBITAL 8 occ= 2.0000 eig= -11.3777 GROUP= 102
DUMP ORBITAL 16.1 AS ORBITAL 9 occ= 2.0000 eig= -8.2565 GROUP= 102
DUMP ORBITAL 17.1 AS ORBITAL 10 occ= 2.0000 eig= -8.0650 GROUP= 102
DUMP ORBITAL 18.1 AS ORBITAL 11 occ= 2.0000 eig= -5.9014 GROUP= 102
DUMP ORBITAL 24.1 AS ORBITAL 12 occ= 2.0000 eig= -2.6058 GROUP= 102
DUMP ORBITAL 25.1 AS ORBITAL 13 occ= 2.0000 eig= -2.6058 GROUP= 102
DUMP ORBITAL 4.1 AS ORBITAL 14 occ= 2.0000 eig= -173.3288 GROUP= 202
DUMP ORBITAL 8.1 AS ORBITAL 15 occ= 2.0000 eig= -34.1969 GROUP= 202
DUMP ORBITAL 11.1 AS ORBITAL 16 occ= 2.0000 eig= -24.2420 GROUP= 202
DUMP ORBITAL 19.1 AS ORBITAL 17 occ= 2.0000 eig= -5.8917 GROUP= 202
DUMP ORBITAL 21.1 AS ORBITAL 18 occ= 2.0000 eig= -2.6176 GROUP= 202
DUMP ORBITAL 5.1 AS ORBITAL 19 occ= 2.0000 eig= -173.3288 GROUP= 302
DUMP ORBITAL 9.1 AS ORBITAL 20 occ= 2.0000 eig= -34.1969 GROUP= 302
DUMP ORBITAL 12.1 AS ORBITAL 21 occ= 2.0000 eig= -24.2420 GROUP= 302
DUMP ORBITAL 20.1 AS ORBITAL 22 occ= 2.0000 eig= -5.8917 GROUP= 302
DUMP ORBITAL 22.1 AS ORBITAL 23 occ= 2.0000 eig= -2.6176 GROUP= 302
DUMP ORBITAL 13.1 AS ORBITAL 24 occ= 2.0000 eig= -24.2380 GROUP= 402
DUMP ORBITAL 23.1 AS ORBITAL 25 occ= 2.0000 eig= -2.6163 GROUP= 402
DUMP ORBITAL 26.1 AS ORBITAL 26 occ= 1.9944 eig= -1.2263 GROUP= 103
DUMP ORBITAL 29.1 AS ORBITAL 27 occ= 1.8156 eig= -0.6901 GROUP= 103
DUMP ORBITAL 30.1 AS ORBITAL 28 occ= 1.8156 eig= -0.6901 GROUP= 103
DUMP ORBITAL 31.1 AS ORBITAL 29 occ= 1.7929 eig= -0.8090 GROUP= 103
DUMP ORBITAL 36.1 AS ORBITAL 30 occ= 0.0497 eig= -0.0585 GROUP= 103
DUMP ORBITAL 37.1 AS ORBITAL 31 occ= 0.0182 eig= 0.8884 GROUP= 103
DUMP ORBITAL 27.1 AS ORBITAL 32 occ= 1.9830 eig= -1.2904 GROUP= 303
DUMP ORBITAL 33.1 AS ORBITAL 33 occ= 1.7500 eig= -0.7309 GROUP= 303
DUMP ORBITAL 34.1 AS ORBITAL 34 occ= 0.1071 eig= -0.0724 GROUP= 303
DUMP ORBITAL 28.1 AS ORBITAL 35 occ= 1.8164 eig= -0.7638 GROUP= 203
DUMP ORBITAL 32.1 AS ORBITAL 36 occ= 1.7500 eig= -0.7309 GROUP= 203
DUMP ORBITAL 35.1 AS ORBITAL 37 occ= 0.1071 eig= -0.0724 GROUP= 203
Total charge: 65.000000
FREQUENCY DUMP RECORD 5400.2 NOT FOUND
******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">**********
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.30D-06
Number of optimized states: 6 Roots: 1 2 3 4 5 6
Number of reference states: 6 Roots: 1 2 3 4 5 6
Reference symmetry: 1 Doublet
Number of electrons: 65
Maximum number of shells: 7
Maximum number of spin couplings: 429
Reference space: 43252 conf 188760 CSFs
N elec internal: 43252 conf 188760 CSFs
N-1 el internal: 58278 conf 453024 CSFs
N-2 el internal: 69576 conf 962676 CSFs
Number of electrons in valence space: 15
Maximum number of open shell orbitals in reference space: 9
Maximum number of open shell orbitals in internal spaces: 13
Number of core orbitals: 25 ( 25 )
Number of active orbitals: 12 ( 12 )
Number of external orbitals: 109 ( 109 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 75
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -7183.45037396
2 -7183.45037396
3 -7183.43164219
4 -7183.31664285
5 -7183.31664285
6 -7183.28091732
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-03
Number of N-2 electron functions: 864
Number of N-1 electron functions: 453024
Number of internal configurations: 188760
Number of singly external configurations: 49379616
Number of doubly external configurations: 5136516
Total number of contracted configurations: 54704892
Total number of uncontracted configurations: 5752914024</pre>
<br class="">
Incase its a memory problem, my machine has enough memory available (270 GB) than this job requires. If I couldn't clarify my problem kindly let me know.
<br class="">
<div class=""><br class="">
Any kind of help/suggestions to solve the problem would be really appreciated.
<br class="">
</div>
<div class="">Apology for the length of the question. <br class="">
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<div class="">Regards<br class="">
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