[molpro-user] REQUESTED DENSITY NOT FOUND IN RECORD 7000.2 FOR STATE=401.1 TYPE(S)=TRANSITION
Saheer VC
saheervc at gmail.com
Wed Dec 15 07:13:21 GMT 2010
Dear molpro users
Im running a diabatization calculation, but ends up with an error saying
"REQUESTED DENSITY NOT FOUND IN RECORD 7000.2 FOR STATE=401.1
TYPE(S)=TRANSITION" . Im a beginner in this field and and the part of my
input file looks like this (molpro 2010.1)
....................
...................
{multi,FAILSAFE;
occ,7,2,2,0;
closed,2,0,0,0;
wf,14,1,0;state,4;
start,reforb
orbital,3140.2,IGNORE_ERROR;
diab,reforb
noextra}
{ci,NOCHECK;
occ,7,2,2,0;
closed,2,0,0,0;
option,maxiti=5000;
option,nstati=10;
wf,14,1,0;state,4;
orbital,diabatic
save,savci}
e1(i)=energy(1)
e2(i)=energy(2)
e3(i)=energy(3)
e4(i)=energy(4)
ci;trans,savci,savci;
dm,7000.2;
ci;trans,savci,refci;
dm,7100.2;
ddr
density,7000.2,7100.2
orbital,3140.2,2140.2
energy,e1(i),e2(i),e3(i),e4(i)
mixing,1.1,2.1,3.1,4.1;
...........................
..........................
It ends up in the following error. Can some one help me to solve this
problem ?
......................
....................
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 3.20D-07
Number of optimized states: 4 Roots: 1 2 3 4
Number of reference states: 4 Roots: 1 2 3 4
Program parameters: NSTATE= 4 NSTATI= 10 NSTATR= 4 NCEPA =
-1 NOKOP = 0 ITRDM = 0 ITRANS= 0
IDIP =200 MAXIT = 30 MAXITI=*** MAXDAV=
12 MAXVI = 30 NOSING= 0 NOPAIR= 0
MXSHRF= 7 IKCPS = 0 IOPTGM= 2 IOPTOR=
0 REFOPT= 1 IAVDEN= 0 IDELCG= 1
IREST = 0 NATORB= 0 IPUNRF= 0 ISEP =
0 OLDDEN= 0 NSTPRI= 1 GPSFLI= -1
CLUSTE= 0 CLOSED= 1 ILSTYP= 0 ITRLS =
0 ICCSD = 0 LOCAL = 0 IBASO = 0
MP = 0 ITEDIS= 2 INCDIS= 1 MAXDIS=
6 ITYDIS= 1 BRUECK= 0 IBRSTR= 3
INCBRK= 1 TRIPLE= 0 ICCTYP= 1 IHPPD =
0 ICCNEW= 0 I3EXT = -1 IDEB = 0
IDLEIG= 1 IDFTYP= 1 IMP3 = 0 IPROCS=
0 NOINT = 0 NOREF = 1 IMP2G = 0
IHINT = 0 IFDIA = 0 ISPARO= 1 JKSYM =
0 CPHF = 0 MP2D = -1 DKINT = 0
NPKEX = 1 DRVK = 1 HLSTRA= 1 WIGNER=
1 DIIS_C= 1 MAXIT_= 50 MATEL = 0
SPDEG = 1 MEMCPH= 0 DISM = 1 KDCPMA=
5 IKDCP_= 0 IREDTH= 0 USECS = 0
IPROCC= 0 I3SAVE= 1 IKDCP = 1 USECI =
0 OLDPAI= 0 IPROCI= 0 KEEPCL= 1
DISCON= 0 SHIFTE= 0 DIISIN= 0 MOLCAS=
0 MEM_PT= 0 RECORD= 0 RS2C = 0
KEXT = -1 CIPT2 = 0 DECP0S= 0 I4EXT =
-1 NATCOR= 0 RIMP2 = 0
Reference symmetry: 1 Singlet
Number of electrons: 14
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 871 conf 1436 CSFs
N elec internal: 2907 conf 5292 CSFs
N-1 el internal: 3139 conf 8820 CSFs
N-2 el internal: 2907 conf 12852 CSFs
Number of electrons in valence space: 10
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 2 ( 2 0 0 0 )
Number of active orbitals: 9 ( 5 2 2 0 )
Number of external orbitals: 63 ( 26 15 15 7 )
Molecular orbitals read from record 3140.2 Type=MCSCF/DIABATIC (state
averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -106.50661566
2 -106.43077712
3 -106.34619299
4 -105.64782439
5 -105.51435340
6 -105.48781070
7 -105.32754502
8 -105.28933002
9 -105.14582918
10 -105.13462466
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-04
Number of N-2 electron functions: 305
Number of N-1 electron functions: 8820
Number of internal configurations: 1436
Number of singly external configurations: 140792
Number of doubly external configurations: 160391
Total number of contracted configurations: 302619
Total number of uncontracted configurations: 6522152
Diagonal Coupling coefficients finished. Storage: 949444
words, CPU-Time: 0.00 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 92855
words, CPU-time: 0.00 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY
CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -106.50661566
0.00000000 -0.17902931 0.13D-01 0.12D-01 0.00
1 2 2 1.00000000 0.00000000 -106.43077712
0.00000000 -0.18526975 0.12D-01 0.13D-01 0.00
1 3 3 1.00000000 0.00000000 -106.34619299
-0.00000000 -0.23397177 0.22D-01 0.17D-01 0.00
1 4 4 1.00000000 0.00000000 -105.64782439
0.00000000 -0.17465768 0.12D-01 0.12D-01 0.00
2 1 1 1.03123568 -0.20115220 -106.70776786
-0.20115220 -0.01015849 0.15D-02 0.40D-03 0.00
2 2 2 1.03109097 -0.20888510 -106.63966222
-0.20888510 -0.01028168 0.13D-02 0.48D-03 0.00
2 3 3 1.04451611 -0.25101808 -106.59721107
-0.25101808 -0.01558929 0.20D-02 0.85D-03 0.00
2 4 4 1.03533688 -0.21246477 -105.86028916
-0.21246477 -0.01182671 0.14D-02 0.72D-03 0.00
3 1 1 1.03799074 -0.21227672 -106.71889238
-0.01112453 -0.00272728 0.67D-03 0.66D-04 0.00
3 2 2 1.03797872 -0.22051038 -106.65128750
-0.01162528 -0.00258838 0.52D-03 0.78D-04 0.00
3 3 3 1.05250184 -0.26694466 -106.61313765
-0.01592658 -0.00344983 0.80D-03 0.15D-03 0.00
3 4 4 1.05201088 -0.23009302 -105.87791741
-0.01762825 -0.00454391 0.83D-03 0.18D-03 0.00
4 1 1 1.04510170 -0.21531010 -106.72192576
-0.00303337 -0.00083531 0.13D-03 0.26D-04 0.00
4 2 2 1.04442941 -0.22353795 -106.65431507
-0.00302757 -0.00085765 0.14D-03 0.26D-04 0.00
4 3 3 1.06196806 -0.27083492 -106.61702791
-0.00389026 -0.00100768 0.16D-03 0.43D-04 0.00
4 4 4 1.06539865 -0.23540302 -105.88322741
-0.00531000 -0.00176635 0.29D-03 0.61D-04 0.00
5 1 1 1.04806327 -0.21622497 -106.72284063
-0.00091487 -0.00023850 0.44D-04 0.60D-05 0.00
5 2 2 1.04723299 -0.22451938 -106.65529651
-0.00098143 -0.00028383 0.51D-04 0.63D-05 0.00
5 3 3 1.06625337 -0.27196044 -106.61815343
-0.00112553 -0.00031710 0.65D-04 0.98D-05 0.00
5 4 4 1.06933339 -0.23713800 -105.88496239
-0.00173498 -0.00055464 0.93D-04 0.19D-04 0.00
6 1 1 1.04929121 -0.21646745 -106.72308311
-0.00024248 -0.00007932 0.17D-04 0.17D-05 0.00
6 2 2 1.04851241 -0.22482564 -106.65560276
-0.00030625 -0.00010268 0.20D-04 0.18D-05 0.00
6 3 3 1.06779822 -0.27228511 -106.61847810
-0.00032466 -0.00010642 0.23D-04 0.30D-05 0.00
6 4 4 1.07154637 -0.23772404 -105.88554843
-0.00058604 -0.00021853 0.36D-04 0.65D-05 0.00
7 1 1 1.05026652 -0.21654691 -106.72316258
-0.00007946 -0.00003033 0.55D-05 0.61D-06 0.00
7 2 2 1.04952171 -0.22493422 -106.65571134
-0.00010858 -0.00004330 0.79D-05 0.71D-06 0.00
7 3 3 1.06908874 -0.27239875 -106.61859174
-0.00011364 -0.00004291 0.84D-05 0.10D-05 0.00
7 4 4 1.07366937 -0.23796599 -105.88579038
-0.00024195 -0.00010410 0.18D-04 0.25D-05 0.00
8 1 1 1.05075098 -0.21657556 -106.72319122
-0.00002865 -0.00001151 0.25D-05 0.22D-06 0.00
8 2 2 1.05010185 -0.22497684 -106.65575396
-0.00004262 -0.00001870 0.40D-05 0.26D-06 0.00
8 3 3 1.06970465 -0.27243908 -106.61863207
-0.00004033 -0.00001779 0.47D-05 0.35D-06 0.00
8 4 4 1.07467841 -0.23805746 -105.88588185
-0.00009147 -0.00004539 0.97D-05 0.97D-06 0.00
9 1 1 1.05107286 -0.21658620 -106.72320186
-0.00001064 -0.00000433 0.91D-06 0.86D-07 0.00
9 2 2 1.05048886 -0.22499478 -106.65577191
-0.00001794 -0.00000753 0.15D-05 0.11D-06 0.00
9 3 3 1.07016054 -0.27245572 -106.61864872
-0.00001665 -0.00000665 0.14D-05 0.16D-06 0.00
9 4 4 1.07537808 -0.23809783 -105.88592222
-0.00004037 -0.00002004 0.37D-05 0.47D-06 0.00
10 1 1 1.05128412 -0.21659029 -106.72320595
-0.00000410 -0.00000183 0.35D-06 0.34D-07 0.00
10 2 2 1.05074851 -0.22500235 -106.65577948
-0.00000757 -0.00000347 0.69D-06 0.44D-07 0.00
10 3 3 1.07047675 -0.27246249 -106.61865549
-0.00000677 -0.00000291 0.61D-06 0.58D-07 0.00
10 4 4 1.07593261 -0.23811824 -105.88594263
-0.00002041 -0.00001069 0.19D-05 0.21D-06 0.00
11 1 1 1.05139151 -0.21659196 -106.72320762
-0.00000167 -0.00000075 0.18D-06 0.14D-07 0.00
11 2 2 1.05090087 -0.22500562 -106.65578274
-0.00000326 -0.00000160 0.36D-06 0.21D-07 0.00
11 3 3 1.07062170 -0.27246518 -106.61865817
-0.00000269 -0.00000129 0.37D-06 0.23D-07 0.00
11 4 4 1.07623903 -0.23812774 -105.88595213
-0.00000950 -0.00000529 0.12D-05 0.94D-07 0.00
12 1 1 1.05147062 -0.21659263 -106.72320830
-0.00000067 -0.00000031 0.64D-07 0.61D-08 0.00
12 2 2 1.05101029 -0.22500710 -106.65578422
-0.00000148 -0.00000069 0.14D-06 0.10D-07 0.00
12 3 3 1.07073776 -0.27246634 -106.61865933
-0.00000116 -0.00000052 0.11D-06 0.12D-07 0.00
12 4 4 1.07645016 -0.23813223 -105.88595662
-0.00000449 -0.00000262 0.54D-06 0.54D-07 0.00
13 1 1 1.05151976 -0.21659291 -106.72320857
-0.00000028 -0.00000013 0.27D-07 0.26D-08 0.00
13 2 2 1.05108097 -0.22500776 -106.65578489
-0.00000066 -0.00000033 0.69D-07 0.42D-08 0.00
13 3 3 1.07081821 -0.27246684 -106.61865984
-0.00000051 -0.00000023 0.50D-07 0.48D-08 0.00
13 4 4 1.07661265 -0.23813476 -105.88595915
-0.00000253 -0.00000153 0.30D-06 0.26D-07 0.00
14 1 1 1.05154702 -0.21659303 -106.72320869
-0.00000012 -0.00000006 0.14D-07 0.11D-08 0.00
14 2 2 1.05112590 -0.22500807 -106.65578519
-0.00000031 -0.00000016 0.36D-07 0.22D-08 0.00
14 3 3 1.07085786 -0.27246706 -106.61866005
-0.00000021 -0.00000011 0.30D-07 0.18D-08 0.00
14 4 4 1.07671488 -0.23813615 -105.88596054
-0.00000139 -0.00000088 0.21D-06 0.13D-07 0.00
15 1 1 1.05156805 -0.21659308 -106.72320874
-0.00000005 -0.00000002 0.51D-08 0.50D-09 0.00
15 2 2 1.05115861 -0.22500821 -106.65578534
-0.00000014 -0.00000007 0.14D-07 0.11D-08 0.00
15 3 3 1.07089001 -0.27246715 -106.61866014
-0.00000009 -0.00000004 0.93D-08 0.98D-09 0.00
15 4 4 1.07678980 -0.23813692 -105.88596132
-0.00000077 -0.00000056 0.13D-06 0.82D-08 0.00
16 1 1 1.05156871 -0.21659309 -106.72320875
-0.00000000 -0.00000002 0.48D-08 0.48D-09 0.00
16 2 2 1.05117974 -0.22500828 -106.65578540
-0.00000007 -0.00000003 0.73D-08 0.49D-09 0.00
16 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000004 -0.00000002 0.45D-08 0.46D-09 0.00
16 4 4 1.07706648 -0.23813835 -105.88596274
-0.00000143 -0.00000051 0.13D-06 0.66D-08 0.00
17 1 1 1.05156893 -0.21659309 -106.72320875
-0.00000000 -0.00000002 0.50D-08 0.48D-09 0.00
17 2 2 1.05118594 -0.22500829 -106.65578541
-0.00000001 -0.00000004 0.71D-08 0.47D-09 0.00
17 3 3 1.07091114 -0.27246719 -106.61866019
0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
17 4 4 1.07706132 -0.23813913 -105.88596352
-0.00000078 -0.00000110 0.28D-06 0.11D-07 0.00
18 1 1 1.05157052 -0.21659309 -106.72320875
-0.00000001 -0.00000002 0.33D-08 0.46D-09 0.00
18 2 2 1.05120101 -0.22500831 -106.65578543
-0.00000002 -0.00000002 0.35D-08 0.28D-09 0.00
18 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
18 4 5 1.07710596 -0.23813546 -105.88595985
0.00000367 -0.00000403 0.12D-05 0.30D-07 0.00
19 1 1 1.05156950 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00
19 2 2 1.05120218 -0.22500831 -106.65578543
-0.00000000 -0.00000002 0.30D-08 0.27D-09 0.00
19 3 3 1.07091114 -0.27246719 -106.61866019
0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
19 4 4 1.07705511 -0.23813817 -105.88596256
-0.00000271 -0.00000226 0.62D-06 0.16D-07 0.00
20 1 1 1.05156945 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00
20 2 2 1.05119765 -0.22500831 -106.65578544
-0.00000000 -0.00000001 0.22D-08 0.26D-09 0.00
20 3 3 1.07091114 -0.27246719 -106.61866019
0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
20 4 5 1.07715910 -0.23813614 -105.88596053
0.00000203 -0.00000109 0.29D-06 0.23D-07 0.00
21 1 1 1.05156941 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00
21 2 2 1.05119752 -0.22500831 -106.65578544
-0.00000000 -0.00000001 0.20D-08 0.26D-09 0.00
21 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
21 4 4 1.07696832 -0.23813816 -105.88596255
-0.00000202 -0.00000815 0.18D-05 0.50D-07 0.00
22 1 1 1.05156945 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00
22 2 2 1.05119807 -0.22500831 -106.65578544
-0.00000000 -0.00000001 0.19D-08 0.25D-09 0.00
22 3 3 1.07091114 -0.27246719 -106.61866019
0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
22 4 4 1.07695067 -0.23816011 -105.88598450
-0.00002195 -0.00014110 0.36D-04 0.10D-05 0.00
23 1 1 1.05156950 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00
23 2 2 1.05119670 -0.22500832 -106.65578544
-0.00000000 -0.00000001 0.14D-08 0.24D-09 0.00
23 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
23 4 5 1.07706081 -0.23813671 -105.88596110
0.00002340 -0.00000028 0.69D-07 0.54D-08 0.00
24 1 1 1.05156949 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00
24 2 2 1.05119677 -0.22500832 -106.65578544
-0.00000000 -0.00000001 0.14D-08 0.24D-09 0.00
24 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
24 4 4 1.07702629 -0.23813692 -105.88596131
-0.00000021 -0.00000009 0.22D-07 0.22D-08 0.00
25 1 1 1.05156948 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00
25 2 2 1.05119765 -0.22500832 -106.65578544
-0.00000000 -0.00000001 0.14D-08 0.26D-09 0.00
25 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
25 4 4 1.07698072 -0.23813706 -105.88596145
-0.00000013 -0.00000011 0.30D-07 0.11D-08 0.00
26 1 1 1.05156994 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.26D-08 0.44D-09 0.00
26 2 2 1.05119991 -0.22500832 -106.65578544
-0.00000000 -0.00000001 0.13D-08 0.29D-09 0.00
26 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
26 4 4 1.07687795 -0.23813729 -105.88596168
-0.00000023 -0.00000014 0.34D-07 0.48D-08 0.00
27 1 1 1.05157110 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.25D-08 0.44D-09 0.00
27 2 2 1.05120354 -0.22500832 -106.65578544
-0.00000000 -0.00000001 0.15D-08 0.29D-09 0.00
27 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
27 4 4 1.07682343 -0.23813806 -105.88596245
-0.00000077 -0.00000245 0.56D-06 0.31D-07 0.00
28 1 1 1.05157132 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.24D-08 0.44D-09 0.00
28 2 2 1.05120549 -0.22500832 -106.65578545
-0.00000000 -0.00000001 0.14D-08 0.28D-09 0.00
28 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
28 4 4 1.07714574 -0.23814886 -105.88597325
-0.00001080 -0.00008048 0.23D-04 0.72D-06 0.00
29 1 1 1.05157150 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.25D-08 0.44D-09 0.00
29 2 2 1.05120675 -0.22500832 -106.65578545
-0.00000000 -0.00000001 0.13D-08 0.27D-09 0.00
29 3 3 1.07091114 -0.27246719 -106.61866019
-0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
29 4 5 1.07649612 -0.23812245 -105.88594684
0.00002641 -0.00002868 0.93D-05 0.37D-06 0.00
30 1 1 1.05157148 -0.21659309 -106.72320875
-0.00000000 -0.00000001 0.25D-08 0.43D-09 0.00
30 2 2 1.05120709 -0.22500832 -106.65578545
-0.00000000 -0.00000001 0.12D-08 0.27D-09 0.00
30 3 3 1.07091114 -0.27246719 -106.61866019
0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00
30 4 5 1.07668165 -0.23813459 -105.88595898
-0.00001214 -0.00000209 0.53D-06 0.44D-07 0.00
?CI HAS NOT CONVERGED IN MAX ITERATIONS
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I3000.0%
S5900.0%2900.0%
P5900.0%5800.0%8700.0%
Initialization: 0.0%
Other: -32100.0%
Total CPU: 0.0 seconds
=====================================
Wavefunction saved on 6100.2
Reference coefficients greater than 0.0500000
=============================================
220/\2020 0.8296833 0.0385006 0.0000014 0.0000067
220022020 -0.0000089 0.0000193 0.8090553 0.0000018
2/0\22020 -0.0208966 0.7346686 -0.0000175 0.0000848
200222020 0.0000023 0.0000075 -0.0000000 -0.4863386
220202020 0.0000041 -0.0000027 -0.0000000 0.4527905
/\0222020 -0.0000007 -0.0000049 0.0000000 0.3800262
/20\22020 -0.1486338 0.3480941 -0.0000043 -0.0000448
220/\/\20 -0.3043230 -0.0522401 -0.0000005 -0.0000122
220/\20/\ -0.3043220 -0.0522400 -0.0000005 -0.0000122
2/0\2/\20 -0.0330501 -0.2946806 0.0000075 -0.0000099
2/0\220/\ -0.0330501 -0.2946797 0.0000075 -0.0000099
22002/\20 0.0000036 -0.0000060 -0.2815722 -0.0000003
2200220/\ 0.0000036 -0.0000060 -0.2815712 -0.0000003
22/0\2020 -0.0000083 -0.0000070 -0.2570489 0.0000040
2/02\2020 -0.0000013 -0.0000023 0.0000000 -0.2161405
20022/\20 -0.0000012 -0.0000031 0.0000000 0.2028638
2002220/\ -0.0000012 -0.0000031 0.0000000 0.2028631
22020/\20 -0.0000026 0.0000007 -0.0000000 -0.1875955
2202020/\ -0.0000026 0.0000007 -0.0000000 -0.1875949
2//\\2020 -0.0346832 0.1476065 -0.0000031 -0.0002594
/\022/\20 0.0000003 0.0000017 -0.0000000 -0.1415497
/\02220/\ 0.0000003 0.0000017 -0.0000000 -0.1415492
22/\02020 -0.1364848 0.0194787 -0.0000004 0.0000282
2/\/\2020 0.0065651 0.1274696 -0.0000033 -0.0002778
2/\202020 0.0000001 -0.0000003 0.0000000 0.1104626
/20\2/\20 0.0347793 -0.1089416 0.0000010 0.0000268
/20\220/\ 0.0347791 -0.1089412 0.0000010 0.0000268
22/0\/\20 0.0000032 0.0000032 0.1072122 -0.0000014
22/0\20/\ 0.0000032 0.0000032 0.1072119 -0.0000014
/202\2020 0.0000002 -0.0000016 -0.0000000 0.1058998
/\/2\2020 0.0000004 0.0000010 -0.0000000 -0.0999900
020222020 -0.0000005 0.0000015 -0.0000000 -0.0966191
2/02\/\20 0.0000005 0.0000019 0.0000000 0.0949698
2/02\20/\ 0.0000005 0.0000019 0.0000000 0.0949695
2/\022020 0.0000000 -0.0000133 -0.0937403 0.0000014
/2/\\2020 -0.0461074 0.0842378 -0.0000012 -0.0001023
2/0\2/\/\ 0.0285901 0.0822017 -0.0000024 -0.0000050
/2\/\2020 -0.0737546 0.0386609 -0.0000010 -0.0001515
20/2\2020 -0.0000009 -0.0000020 0.0000000 0.0716268
2//\\/\20 0.0054752 -0.0702925 0.0000016 0.0001079
2//\\20/\ 0.0054751 -0.0702923 0.0000016 0.0001079
220/\/\/\ 0.0695237 0.0314288 0.0000001 0.0000114
/0\222020 -0.0000003 -0.0000010 0.0000000 0.0622244
2/\02/\20 0.0000002 0.0000062 0.0611020 -0.0000007
2/\0220/\ 0.0000002 0.0000062 0.0611019 -0.0000007
22/\0/\20 0.0608153 -0.0007217 0.0000003 -0.0000169
22/\020/\ 0.0608151 -0.0007217 0.0000003 -0.0000169
20022/\/\ 0.0000005 0.0000009 -0.0000000 -0.0590373
/2\022020 0.0000024 -0.0000062 -0.0582872 -0.0000000
2/\/\/\20 0.0166748 -0.0575405 0.0000018 0.0001129
2/\/\20/\ 0.0166748 -0.0575403 0.0000018 0.0001129
22002/\/\ -0.0000010 0.0000008 0.0564115 -0.0000000
22020/\/\ 0.0000012 0.0000001 0.0000000 0.0526445
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
2200\2020 8.1 -0.0000358 -0.0000047 -0.1095167 -0.0000005
2200\2020 10.1 0.0945702 0.0045132 -0.0000051 -0.0002481
2\0022020 10.1 -0.0022663 0.0826141 -0.0000252 0.0007985
200\22020 10.1 -0.0000048 -0.0000083 0.0000000 0.0650773
220\02020 10.1 0.0000020 0.0000128 0.0000000 -0.0632998
\20022020 8.1 0.0000062 -0.0000134 0.0567077 0.0000002
2\0202020 8.1 -0.0000024 -0.0000044 0.0000000 -0.0538099
\/0\22020 10.1 0.0000039 0.0000104 0.0000000 -0.0505894
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
55 6.1 6.1 10.1 10.1 1 1 4 0.00003285 -0.00000694
-0.00000089 -0.09113600
45 6.1 4.1 8.1 20.1 1 1 2 -0.00001770 0.00000877
-0.08668621 0.00000036
45 6.1 4.1 8.1 24.1 1 1 2 0.00001571 -0.00001128
0.06285154 -0.00000125
45 6.1 4.1 10.1 13.1 1 1 2 -0.04735934 0.06214965
-0.00001958 0.00044143
45 6.1 4.1 8.1 8.1 1 1 2 0.00001717 0.00000816
0.05623035 0.00000005
55 6.1 6.1 8.1 20.1 1 1 4 -0.00001067 0.00000217
-0.05564317 -0.00000006
55 6.1 6.1 12.1 12.1 1 1 4 0.00001727 0.00000630
-0.00000065 -0.05467154
55 6.1 6.1 5.2 5.2 1 1 4 0.00001726 0.00000629
-0.00000065 -0.05464206
55 6.1 6.1 5.3 5.3 1 1 4 0.00001726 0.00000629
-0.00000065 -0.05464206
45 6.1 4.1 8.1 13.1 1 1 2 0.00002192 -0.00000873
0.05359684 -0.00000230
45 6.1 4.1 8.1 26.1 1 1 2 0.00000820 -0.00000357
0.05250352 -0.00000065
45 6.1 4.1 10.1 20.1 1 1 2 0.03959118 -0.05180823
0.00001927 -0.00032138
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 0.97139331 (fixed) 0.97517060
(relaxed) 0.97486217 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00779218 -0.00000000 -0.00159255
Singles 0.03417814 -0.08664669 -0.08875238
Pairs 0.01779520 -0.12994641 -0.12624817
Total 1.05976551 -0.21659309 -0.21659309
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -106.50661566
Nuclear energy 54.01610427
Kinetic energy 125.22763081
One electron energy -237.21484879
Two electron energy 76.47553577
Virial quotient -0.85223371
Correlation energy -0.21659309
!MRCI STATE 1.1 Energy -106.723208754626
!MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000
-0.41098022
Dipole moment /Debye 0.00000000 0.00000000
-1.04453911
Cluster corrected energies -106.73615355 (Davidson, fixed
reference)
Cluster corrected energies -106.73437878 (Davidson, relaxed
reference)
Cluster corrected energies -106.73452292 (Davidson, rotated
reference)
Cluster corrected energies -106.73394316 (Pople, fixed reference)
Cluster corrected energies -106.73242594 (Pople, relaxed
reference)
Cluster corrected energies -106.73254861 (Pople, rotated
reference)
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 0.97124840 (fixed) 0.97533960
(relaxed) 0.97498207 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00844237 0.00000000 -0.00179194
Singles 0.03057786 -0.08204325 -0.08388696
Pairs 0.02106154 -0.14296507 -0.13932943
Total 1.06008177 -0.22500832 -0.22500832
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -106.43077712
Nuclear energy 54.01610427
Kinetic energy 125.92142351
One electron energy -237.87811061
Two electron energy 77.20622089
Virial quotient -0.84700270
Correlation energy -0.22500832
!MRCI STATE 2.1 Energy -106.655785446803
!MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000
-1.00369240
Dipole moment /Debye 0.00000000 0.00000000
-2.55096453
Cluster corrected energies -106.66930435 (Davidson, fixed
reference)
Cluster corrected energies -106.66730747 (Davidson, relaxed
reference)
Cluster corrected energies -106.66748097 (Davidson, rotated
reference)
Cluster corrected energies -106.66699806 (Pople, fixed reference)
Cluster corrected energies -106.66529100 (Pople, relaxed
reference)
Cluster corrected energies -106.66543862 (Pople, rotated
reference)
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 0.96598569 (fixed) 0.96632515
(relaxed) 0.96598569 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00070295 -0.00000000 -0.00017872
Singles 0.04400896 -0.10376534 -0.10802192
Pairs 0.02695202 -0.16870186 -0.16426655
Total 1.07166394 -0.27246719 -0.27246719
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -106.34619299
Nuclear energy 54.01610427
Kinetic energy 126.66466257
One electron energy -243.81535326
Two electron energy 83.18058881
Virial quotient -0.84173958
Correlation energy -0.27246719
!MRCI STATE 3.1 Energy -106.618660185748
!MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000
19.44737092
Dipole moment /Debye 0.00000000 0.00000000
49.42704899
Cluster corrected energies -106.63818626 (Davidson, fixed
reference)
Cluster corrected energies -106.63798114 (Davidson, relaxed
reference)
Cluster corrected energies -106.63818626 (Davidson, rotated
reference)
Cluster corrected energies -106.63496827 (Pople, fixed reference)
Cluster corrected energies -106.63478967 (Pople, relaxed
reference)
Cluster corrected energies -106.63496827 (Pople, rotated
reference)
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 0.96131403 (fixed) 0.96373214
(relaxed) 0.96131403 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00503717 0.00000000 -0.00110851
Singles 0.04951228 -0.10328806 -0.10640880
Pairs 0.02755563 -0.13484654 -0.13061728
Total 1.08210509 -0.23813459 -0.23813459
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -105.64782439
Nuclear energy 54.01610427
Kinetic energy 124.29599248
One electron energy -230.77986572
Two electron energy 70.87780247
Virial quotient -0.85188554
Correlation energy -0.23813459
!MRCI STATE 5.1 Energy -105.885958984231
!MRCI STATE 5.1 Dipole moment 0.00000000 0.00000000
-20.97713978
Dipole moment /Debye 0.00000000 0.00000000
-53.31507891
Cluster corrected energies -105.90551105 (Davidson, fixed
reference)
Cluster corrected energies -105.90421954 (Davidson, relaxed
reference)
Cluster corrected energies -105.90551104 (Davidson, rotated
reference)
Cluster corrected energies -105.90239153 (Pople, fixed reference)
Cluster corrected energies -105.90125617 (Pople, relaxed
reference)
Cluster corrected energies -105.90239153 (Pople, rotated
reference)
!MRCI trans <2.1|DMZ|1.1> -0.727973105678 au =
-1.850201885930 Debye
!MRCI trans <3.1|DMZ|1.1> -0.000195084944 au =
-0.000495823991 Debye
!MRCI trans <3.1|DMZ|2.1> 0.000585282398 au =
0.001487542036 Debye
!MRCI trans <5.1|DMZ|1.1> 0.000117175772 au =
0.000297811599 Debye
!MRCI trans <5.1|DMZ|2.1> -0.000380379927 au =
-0.000966766015 Debye
!MRCI trans <5.1|DMZ|3.1> -0.000005068934 au =
-0.000012883101 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 5.04 500 610 700 900
950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 7 25.09 700 1000 2100 2140
6000 3140 6100
GEOM BASIS RHF MCSCF
MRCI MCSCF MRCI
PROGRAMS * TOTAL CI MULTI INT DATA CI
MULTI HF INT
CPU TIMES * 64.23 0.00 0.00 0.00 0.00 56.17
6.63 0.09 0.49
REAL TIME * 1849.72 SEC
DISK USED * 133.28 MB
**********************************************************************************************************************************
SETTING E1(1) = -106.72320875 AU
SETTING E2(1) = -106.65578545 AU
SETTING E3(1) = -106.61866019 AU
SETTING E4(1) = -105.88595898 AU
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
Werner, P.J. Knowles, 1987
Transition moment calculation
=============================
Ket wavefunction restored from record 6100.2 to file 8
Bra wavefunction restored from record 6100.2 to file 7
Transition density matrix for states <1.1||1.1> saved on 7000.2
(density set 1)
!MRCI overlap <1.1||1.1> 1.000000000000
!MRCI expec <1.1|DMZ|1.1> -0.410980219173 au =
-1.044539105447 Debye
Transition density matrix for states <1.1||2.1> saved on 7000.2
(density set 2)
!MRCI trans <1.1|DMZ|2.1> -0.727973105678 au =
-1.850201885930 Debye
Transition density matrix for states <1.1||3.1> saved on 7000.2
(density set 3)
!MRCI trans <1.1|DMZ|3.1> -0.000195084948 au =
-0.000495824002 Debye
Transition density matrix for states <1.1||5.1> saved on 7000.2
(density set 4)
!MRCI trans <1.1|DMZ|5.1> 0.000117175774 au =
0.000297811603 Debye
Transition density matrix for states <2.1||1.1> saved on 7000.2
(density set 5)
!MRCI trans <2.1|DMZ|1.1> -0.727973105678 au =
-1.850201885930 Debye
Transition density matrix for states <2.1||2.1> saved on 7000.2
(density set 6)
!MRCI overlap <2.1||2.1> 1.000000000000
!MRCI expec <2.1|DMZ|2.1> -1.003692398645 au =
-2.550964526547 Debye
Transition density matrix for states <2.1||3.1> saved on 7000.2
(density set 7)
!MRCI trans <2.1|DMZ|3.1> 0.000585282397 au =
0.001487542034 Debye
Transition density matrix for states <2.1||5.1> saved on 7000.2
(density set 8)
!MRCI trans <2.1|DMZ|5.1> -0.000380379924 au =
-0.000966766007 Debye
Transition density matrix for states <3.1||1.1> saved on 7000.2
(density set 9)
!MRCI trans <3.1|DMZ|1.1> -0.000195084948 au =
-0.000495824002 Debye
Transition density matrix for states <3.1||2.1> saved on 7000.2
(density set10)
!MRCI trans <3.1|DMZ|2.1> 0.000585282397 au =
0.001487542034 Debye
Transition density matrix for states <3.1||3.1> saved on 7000.2
(density set11)
!MRCI overlap <3.1||3.1> 1.000000000000
!MRCI expec <3.1|DMZ|3.1> 19.447370920903 au =
49.427048985149 Debye
Transition density matrix for states <3.1||5.1> saved on 7000.2
(density set12)
!MRCI trans <3.1|DMZ|5.1> -0.000005069037 au =
-0.000012883362 Debye
Transition density matrix for states <5.1||1.1> saved on 7000.2
(density set13)
!MRCI trans <5.1|DMZ|1.1> 0.000117175774 au =
0.000297811603 Debye
Transition density matrix for states <5.1||2.1> saved on 7000.2
(density set14)
!MRCI trans <5.1|DMZ|2.1> -0.000380379924 au =
-0.000966766007 Debye
Transition density matrix for states <5.1||3.1> saved on 7000.2
(density set15)
!MRCI trans <5.1|DMZ|3.1> -0.000005069037 au =
-0.000012883362 Debye
Transition density matrix for states <5.1||5.1> saved on 7000.2
(density set16)
!MRCI overlap <5.1||5.1> 1.000000000000
!MRCI expec <5.1|DMZ|5.1> -20.977139776303 au =
-53.315078912657 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 5.04 500 610 700 900
950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 8 29.72 700 1000 2100 2140
6000 3140 6100 7000
GEOM BASIS RHF MCSCF
MRCI MCSCF MRCI MRCI
PROGRAMS * TOTAL CI CI MULTI INT DATA
CI MULTI HF INT
CPU TIMES * 64.23 0.00 0.00 0.00 0.00 0.00
56.17 6.63 0.09 0.49
REAL TIME * 1889.46 SEC
DISK USED * 133.28 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
Werner, P.J. Knowles, 1987
Transition moment calculation
=============================
Ket wavefunction restored from record 6000.2 to file 8
Bra wavefunction restored from record 6100.2 to file 7
?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT
IDENTICAL
ORBITALS FROM BRA WAVE FUNCTION WILL BE USED
Transition density matrix for states <1.1||2.1> saved on 7100.2
(density set 1)
!MRCI overlap <1.1||2.1> -0.057127962638
!MRCI trans <1.1|DMZ|2.1> 0.056099478956 au =
0.142581313725 Debye
Transition density matrix for states <1.1||1.1> saved on 7100.2
(density set 2)
!MRCI overlap <1.1||1.1> 0.000002419552
!MRCI expec <1.1|DMZ|1.1> -0.000526764181 au =
-0.001338813307 Debye
Transition density matrix for states <1.1||3.1> saved on 7100.2
(density set 3)
!MRCI overlap <1.1||3.1> 0.040478186622
!MRCI trans <1.1|DMZ|3.1> -0.062293388483 au =
-0.158323630300 Debye
Transition density matrix for states <1.1||4.1> saved on 7100.2
(density set 4)
!MRCI overlap <1.1||4.1> -0.000024447706
!MRCI trans <1.1|DMZ|4.1> -0.000202409109 au =
-0.000514438942 Debye
Transition density matrix for states <2.1||2.1> saved on 7100.2
(density set 5)
!MRCI overlap <2.1||2.1> 0.009320383574
!MRCI expec <2.1|DMZ|2.1> 0.050441939663 au =
0.128202225010 Debye
Transition density matrix for states <2.1||1.1> saved on 7100.2
(density set 6)
!MRCI overlap <2.1||1.1> 0.000000109254
!MRCI trans <2.1|DMZ|1.1> -0.000013466232 au =
-0.000034225506 Debye
Transition density matrix for states <2.1||3.1> saved on 7100.2
(density set 7)
!MRCI overlap <2.1||3.1> 0.008333932234
!MRCI trans <2.1|DMZ|3.1> -0.031334747017 au =
-0.079639766324 Debye
Transition density matrix for states <2.1||4.1> saved on 7100.2
(density set 8)
!MRCI overlap <2.1||4.1> 0.000049600640
!MRCI trans <2.1|DMZ|4.1> -0.000207654268 au =
-0.000527769936 Debye
Transition density matrix for states <3.1||2.1> saved on 7100.2
(density set 9)
!MRCI overlap <3.1||2.1> -0.000001951406
!MRCI trans <3.1|DMZ|2.1> -0.000052190783 au =
-0.000132647051 Debye
Transition density matrix for states <3.1||1.1> saved on 7100.2
(density set10)
!MRCI overlap <3.1||1.1> 0.004115006126
!MRCI trans <3.1|DMZ|1.1> 0.105494764404 au =
0.268123383315 Debye
Transition density matrix for states <3.1||3.1> saved on 7100.2
(density set11)
!MRCI overlap <3.1||3.1> -0.000001117715
!MRCI expec <3.1|DMZ|3.1> -0.000033829801 au =
-0.000085981147 Debye
Transition density matrix for states <3.1||4.1> saved on 7100.2
(density set12)
!MRCI trans <3.1|DMZ|4.1> -0.000000112206 au =
-0.000000285181 Debye
Transition density matrix for states <5.1||2.1> saved on 7100.2
(density set13)
!MRCI overlap <5.1||2.1> 0.000046566403
!MRCI trans <5.1|DMZ|2.1> 0.001403722778 au =
0.003567673738 Debye
Transition density matrix for states <5.1||1.1> saved on 7100.2
(density set14)
!MRCI overlap <5.1||1.1> 0.000146709602
!MRCI trans <5.1|DMZ|1.1> -0.003273897118 au =
-0.008320871437 Debye
Transition density matrix for states <5.1||3.1> saved on 7100.2
(density set15)
!MRCI overlap <5.1||3.1> -0.000085216547
!MRCI trans <5.1|DMZ|3.1> 0.000242862791 au =
0.000617255212 Debye
Transition density matrix for states <5.1||4.1> saved on 7100.2
(density set16)
!MRCI overlap <5.1||4.1> 0.000003433235
!MRCI trans <5.1|DMZ|4.1> 0.004762202506 au =
0.012103518646 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 5.04 500 610 700 900
950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 30.40 700 1000 2100 2140
6000 3140 6100 7000 7100
GEOM BASIS RHF MCSCF
MRCI MCSCF MRCI MRCI MRCI
PROGRAMS * TOTAL CI CI CI MULTI INT
DATA CI MULTI HF INT
CPU TIMES * 64.23 0.00 0.00 0.00 0.00 0.00
0.00 56.17 6.63 0.09 0.49
REAL TIME * 1926.46 SEC
DISK USED * 133.28 MB
**********************************************************************************************************************************
Construct non-adiabatic coupling elements by finite difference method
Orbitals at R from 3140.2 Type=DIABATIC (state averaged)
Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged)
CENTER 1 DISPLACED BY 0.000000 0.000000 1.000000
CENTER 2 DISPLACED BY 0.000000 0.000000 1.200000
Delta R 2.20000017
Transition density (R|R) from 7000.2 for states 1.1 - 1.1
Transition density (R|R+DR) from 7100.2 for states 1.1 - 1.1
Transition density (R|R) from 7000.2 for states 1.1 - 2.1
Transition density (R|R+DR) from 7100.2 for states 1.1 - 2.1
CI contribution: -0.02596725
Overlap contribution: -0.16199791
Orbital contribution: -0.09381334
!Total NACME: -0.28177851
Transition density (R|R) from 7000.2 for states 1.1 - 3.1
Transition density (R|R+DR) from 7100.2 for states 1.1 - 3.1
CI contribution: 0.01839917
Overlap contribution: 0.00001131
Orbital contribution: 0.00001562
!Total NACME: 0.01842611
?REQUESTED DENSITY NOT FOUND IN RECORD 7000.2 FOR STATE=401.1
TYPE(S)=TRANSITION
THE RECORD CONTAINS THE FOLLOWING MRCI DATA:
DENSITY/TRANSITION SET= 1 STATE=101.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET= 2 STATE=102.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET= 3 STATE=103.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET= 4 STATE=105.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET= 5 STATE=201.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET= 6 STATE=202.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET= 7 STATE=203.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET= 8 STATE=205.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET= 9 STATE=301.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET=10 STATE=302.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET=11 STATE=303.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET=12 STATE=305.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET=13 STATE=501.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET=14 STATE=502.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET=15 STATE=503.1 MS2=0 NELEC= 10
DENSITY/TRANSITION SET=16 STATE=505.1 MS2=0 NELEC= 10
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 5.04 500 610 700 900
950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 11 30.83 700 1000 2100 2140
6000 3140 6100 7000 7100 1162
GEOM BASIS RHF MCSCF
MRCI MCSCF MRCI MRCI MRCI
1161
PROGRAMS * TOTAL FEHLER CI CI CI MULTI
INT DATA CI MULTI HF
CPU TIMES * 64.23 0.00 0.00 0.00 0.00 0.00
0.00 0.00 56.17 6.63 0.09
REAL TIME * 1926.59 SEC
DISK USED * 133.28 MB
**********************************************************************************************************************************
Please help me ....
saheervc at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20101215/0c9049e8/attachment.html>
More information about the Molpro-user
mailing list