[molpro-user] REQUESTED DENSITY NOT FOUND IN RECORD
liuxj at iccas.ac.cn
liuxj at iccas.ac.cn
Wed Jun 1 10:14:28 BST 2005
Dear all
I did a diabatization calculation and the .out attached here
In the third ci calculation I have dump density record 7000.2
but in ddr, calculation ends cause it cannot found density record in 7000.2
Why this happen?
any advices are welcome!
Liu xiaojun
-----------------------------------------------
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Primary working directories: /tmp/liuxj
Secondary working directories: /tmp/liuxj
blaslib=default
mxmblk= 32 mxmbln= 32 ncache= 65536 mindgm= 32 mindgv= 32 mindgc= 24 mindgl= 8 mindgr= 4 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
***,
Including file /usr/local/lib/molpro-Linux-i686-i4-2002.6/molproi.rc
***,ch2 Diabatization
***,ch2 Diabatization
file,2,ch2diab.wfu,new
gprint,orbitals,civector
geometry={x;noorient;c;h1,c,r1;h2,c,r2,h1,theta}
r1=2.13
theta=180
r=[2.13,3.34,3.39]
reforb=2140.2
refci=6000.2
savci=6100.2
Text,compute wavefunction at reference geometry (C2v)
r2=r1
hf;occ,3,1;wf,8,1,0;orbital,2100.2
multi;occ,6,1;closed,1;wf,8,1,0;state,2;natorb,reforb;noextra
ci;occ,6,1;closed,1;wf,8,1,0;state,2;orbital,reforb;save,refci;
Text,Displaced geometries
do i=1,#r
data,truncate,savci+1
r2=r(i)
multi;occ,6,1;closed,1;wf,8,1,0;state,2;start,reforb;orbital,3140.2; diab,reforb;noextra
ci;occ,6,1;closed,1;wf,8,1,0;state,2;orbital,diabatic;save,savci;
e1(i)=energy(1)
e2(i)=energy(2)
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)
mixing,1.2,2.2
mixci(i)=mixangci(1)
h11ci(i)=hdiaci(1)
h21ci(i)=hdiaci(2)
h22ci(i)=hdiaci(3)
mixtot(i)=mixang(1)
h11(i)=hdia(1)
h21(i)=hdia(2)
h22(i)=hdia(3)
table,r,e1,e2,h11ci,h22ci,h21ci,mixci
title,Diabatic energies for CH2, obtained from CI-vectors
format,'(f10.2,5f14.8,f12.2)'
sort,1
table,r,e1,e2,h11,h22,h21,mixtot
title,Diabatic energies for CH2, obtained from CI-vectors and orbital correction
format,'(f10.2,5f14.8,f12.2)'
sort,1
enddo
---
Variables initialized (303), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.02 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 7 Nov 2003 10:25:07
**********************************************************************************************************************************
LABEL * CH2 DIABATIZATION
Linux-2.4.20-8smp/localhost.localdomain(i686) 32 bit version DATE: 1-Jun-05 TIME: 15:49:16
**********************************************************************************************************************************
Installed patches: cidps_orthp configure_xeon darwin_conf dft_orbital_hi enest_dummy fujitsu-ssl2
fujitsu_conf ga_conflict2 ia64root_check merge_orbdom mkl60 modelopt
molden_orbital_normalization mpputil mxm_fujitsu nec_parse opteron2 patcher_printf
posinp pseudo_libmol2 readop_multipole_nps sun_forte8
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
Permanent file 2 ch2diab.wfu assigned. Implementation=df
SETTING R1 = 2.13000000
SETTING THETA = 180.00000000
SETTING R(1:3) = 2.13000000 3.34000000 3.39000000
SETTING REFORB = 2140.20000000
SETTING REFCI = 6000.20000000
SETTING SAVCI = 6100.20000000
*** compute wavefunction at reference geometry (C2v)
SETTING R2 = 2.13000000
Using spherical harmonics
Library entry C S cc-pVDZ selected for orbital group 1
Library entry C P cc-pVDZ selected for orbital group 1
Library entry C D cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 0.000000000
2 H1 1.00 0.000000000 0.000000000 2.130000000
3 H2 1.00 0.000000000 0.000000000 -2.130000000
Bond lengths in Bohr (Angstrom)
1--2 2.130000000 1--3 2.130000000
(1.127147540) (1.127147540)
Bond angles
2--1--3 180.00000000
NUCLEAR CHARGE: 8
NUMBER OF PRIMITIVE AOS: 41
NUMBER OF SYMMETRY AOS: 40
NUMBER OF CONTRACTIONS: 24 ( 18A' + 6A" )
NUMBER OF CORE ORBITALS: 1 ( 1A' + 0A" )
NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" )
NUCLEAR REPULSION ENERGY 5.86854460
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 2 1 1 3 2 1 1 2 1 1 1 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 2 1 1 1
Eigenvalues of metric
1 0.210E-01 0.255E-01 0.330E-01 0.725E-01 0.124E+00 0.136E+00 0.176E+00 0.400E+00
2 0.176E+00 0.400E+00 0.728E+00 0.100E+01 0.160E+01 0.210E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
0.262 MB (compressed) written to integral file ( 84.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 25710. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 25710 RECORD LENGTH: 524288
Memory used in sort: 0.58 MW
SORT1 READ 31790. AND WROTE 12172. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.04 SEC
SORT2 READ 12172. AND WROTE 25710. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.04 SEC
FILE SIZES: FILE 1: 1.9 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 6.2 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 1.76 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
2 3 0.43 500 700 1000
VAR GEOM BASIS
PROGRAMS * TOTAL INT
CPU TIMES * 0.21 0.11
REAL TIME * 0.38 SEC
DISK USED * 6.75 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 4+ 4- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 4 1
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -38.81301829 36.830593 0.000000 0.000000 0.000000 0
2 0.000D+00 0.763D-02 -38.81733673 37.334537 0.000000 0.000000 0.000000 1
3 0.196D-01 0.185D-02 -38.81757663 37.233681 0.000000 0.000000 0.000000 2
4 0.533D-02 0.474D-03 -38.81759863 37.255599 0.000000 0.000000 0.000000 3
5 0.133D-02 0.106D-03 -38.81760027 37.255362 0.000000 0.000000 0.000000 4
6 0.432D-03 0.154D-04 -38.81760029 37.255223 0.000000 0.000000 0.000000 5
7 0.590D-04 0.127D-05 -38.81760029 37.255250 0.000000 0.000000 0.000000 6
8 0.333D-05 0.174D-06 -38.81760029 37.255245 0.000000 0.000000 0.000000 0
Final occupancy: 3 1
!RHF STATE 1.1 ENERGY -38.81760029
Nuclear energy 5.86854460
One-electron energy -63.31376730
Two-electron energy 18.62762240
Virial quotient -1.00521349
!RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1-
2 1s 2 1s 2 2py 2 2pz 3 1s 3 1s 3 2py 3 2pz
1.1 2 -11.2696 -30.1411 1.000878 0.005554 -0.003453 0.000000 0.000000 0.000000 0.000000 0.002252 0.000654 0.000000
-0.002904 0.002335 0.000000 0.001250 -0.002904 0.002335 0.000000 -0.001250
2.1 2 -0.8383 -5.4201 -0.018205 0.800484 -0.092567 0.000000 0.000000 0.000000 0.000000 0.012090 0.004306 0.000000
0.387344 -0.156920 0.000000 -0.028078 0.387344 -0.156920 0.000000 0.028078
3.1 2 -0.6130 -4.7667 0.000000 0.000000 0.000000 0.000000 0.637820 0.000000 -0.135976 0.000000 0.000000 0.000000
0.553737 -0.174262 0.000000 -0.023498 -0.553737 0.174262 0.000000 -0.023498
1 2px 1 2px 1 3d2- 1 3d1+ 2 2px 3 2px
1.2 2 -0.3085 -4.3581 0.873452 0.131289 0.000000 0.000000 0.027279 0.027279
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 1.76 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
2 4 0.44 500 700 1000 2100
VAR GEOM BASIS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 0.24 0.03 0.11
REAL TIME * 0.42 SEC
DISK USED * 6.75 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 1 ( 1 0 )
Number of active orbitals: 6 ( 5 1 )
Number of external orbitals: 17 ( 12 5 )
State symmetry 1
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 2
Number of CSFs: 100 ( 200 determinants, 400 intermediate states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.50000 0.50000
Number of orbital rotations 82 ( 5 Core/Active 12 Core/Virtual 0 Active/Active 65 Active/Virtual)
Total number of variables = 482
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 50 10 0 -38.80886007 -38.86029259 -0.05143252 0.13949137 0.00017718 0.00103918 0.11D+01 0.11
2 15 10 0 -38.85717968 -38.85783318 -0.00065350 0.02080864 0.00000009 0.00000065 0.11D+00 0.17
3 16 4 0 -38.85783519 -38.85783521 -0.00000002 0.00014167 0.00000206 0.00000981 0.31D-03 0.20
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.18D-05
First order spin density matrix for state 1.1 saved on record 2140.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 2140.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 2140.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 2140.2 (density set 4)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -38.87666147
Nuclear energy 5.86854460
Kinetic energy 38.69674989
One electron energy -63.30416100
Two electron energy 18.55895493
Virial ratio 2.00464927
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -38.83900895
Nuclear energy 5.86854460
Kinetic energy 38.70802357
One electron energy -63.30030062
Two electron energy 18.59274707
Virial ratio 2.00338393
!MC STATE 2.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
State-averaged charge density matrix saved on record 2140.2 (density set 5)
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1-
2 1s 2 1s 2 2py 2 2pz 3 1s 3 1s 3 2py 3 2pz
1.1 2.00000 -11.260993 1.001011 -0.000795 -0.002752 0.000000 0.000000 0.000000 0.000000 0.002213 0.000000 0.000000
-0.006144 0.003659 0.000000 0.001498 -0.006144 0.003659 0.000000 -0.001498
2.1 1.97668 -0.831360 -0.007305 0.811966 -0.108199 0.000000 0.000000 0.000000 0.000000 0.010117 0.000000 0.000000
0.393658 -0.159447 0.000000 -0.025978 0.393658 -0.159447 0.000000 0.025978
3.1 1.97542 -0.605446 0.000000 0.000000 0.000000 0.000000 0.644391 0.000000 -0.156054 0.000000 0.000000 0.000000
0.565537 -0.175675 0.000000 -0.019596 -0.565537 0.175675 0.000000 -0.019596
4.1 1.00417 -0.107993 0.000000 0.000000 0.000000 0.878254 0.000000 0.125668 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.027413 0.000000 0.000000 0.000000 0.027413 0.000000
5.1 0.02500 0.452388 -0.236091 -1.705854 0.701608 0.000000 0.000000 0.000000 0.000000 -0.051228 0.000001 0.000000
1.208742 -0.455390 0.000000 -0.043519 1.208742 -0.455390 0.000000 0.043519
6.1 0.01456 0.831573 0.000000 0.000000 0.000000 0.000000 -1.616892 0.000000 0.659511 0.000000 0.000000 0.000000
1.145394 -0.441482 0.000000 -0.013693 -1.145394 0.441482 0.000000 -0.013693
1 2px 1 2px 1 3d2- 1 3d1+ 2 2px 3 2px
1.2 1.00417 -0.107993 0.878254 0.125669 0.000000 0.000000 0.027413 0.027413
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
CI vector
---------
22200 0 0.7004458 0.6958461
22000 2 -0.7004456 0.6958464
02200 2 0.0000000 -0.1035690
20220 0 -0.0521845 -0.0520104
20020 2 0.0521845 -0.0520104
22020 0 -0.0000002 -0.0520961
TOTAL ENERGIES -38.87666147 -38.83900895
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.88 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700 1380
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
2 5 0.48 500 700 1000 2100 2140
VAR GEOM BASIS RHF MCSCF
PROGRAMS * TOTAL MULTI HF-SCF INT
CPU TIMES * 0.50 0.26 0.03 0.11
REAL TIME * 0.80 SEC
DISK USED * 6.75 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 2 Roots: 1 2
Number of reference states: 2 Roots: 1 2
Reference symmetry: 1 Singlet
Maximum shell inside CICON 6
Maximum number of shells reduced from 6 to 4
Maximum number of spin couplings: 5
Reference space: 90 conf 100 CSFs
N elec internal: 141 conf 175 CSFs
N-1 el internal: 126 conf 210 CSFs
N-2 el internal: 90 conf 210 CSFs
Number of electrons in valence space: 6
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 6
Number of core orbitals: 1 ( 1 0 )
Number of active orbitals: 6 ( 5 1 )
Number of external orbitals: 17 ( 12 5 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -38.87666147
2 -38.83900895
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.98D-06
Number of N-2 electron functions: 68
Number of N-1 electron functions: 210
Number of internal configurations: 100
Number of singly external configurations: 1855
Number of doubly external configurations: 5390
Total number of contracted configurations: 7345
Total number of uncontracted configurations: 17580
Diagonal Coupling coefficients finished. Storage: 24970 words, CPU-Time: 0.08 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 7277 words, CPU-time: 0.00 seconds.
ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -38.87666147 0.00000000 -0.08252307 0.22D-01 0.97D-02 0.15
1 2 2 1.00000000 0.00000000 -38.83900895 0.00000000 -0.07905626 0.16D-01 0.13D-01 0.15
2 1 1 1.03749095 -0.08921384 -38.96587531 -0.08921384 -0.00338205 0.49D-03 0.59D-03 0.61
2 2 2 1.03570456 -0.08756408 -38.92657303 -0.08756408 -0.00303018 0.50D-03 0.55D-03 0.61
3 1 1 1.03973739 -0.09301356 -38.96967503 -0.00379972 -0.00017877 0.19D-04 0.37D-04 1.07
3 2 2 1.03804558 -0.09088959 -38.92989854 -0.00332551 -0.00016343 0.25D-04 0.34D-04 1.07
4 1 1 1.04022513 -0.09323440 -38.96989587 -0.00022084 -0.00001513 0.24D-05 0.26D-05 1.56
4 2 2 1.03880502 -0.09109080 -38.93009975 -0.00020121 -0.00001315 0.21D-05 0.24D-05 1.56
5 1 1 1.04035537 -0.09325226 -38.96991372 -0.00001785 -0.00000149 0.20D-06 0.24D-06 2.02
5 2 2 1.03893445 -0.09110653 -38.93011548 -0.00001573 -0.00000117 0.18D-06 0.21D-06 2.02
6 1 1 1.04036672 -0.09325387 -38.96991534 -0.00000162 -0.00000014 0.14D-07 0.27D-07 2.50
6 2 2 1.03894079 -0.09110787 -38.93011682 -0.00000133 -0.00000014 0.23D-07 0.28D-07 2.50
7 1 1 1.04036665 -0.09325404 -38.96991550 -0.00000016 -0.00000001 0.18D-08 0.26D-08 2.93
7 2 2 1.03894476 -0.09110805 -38.93011700 -0.00000018 -0.00000003 0.51D-08 0.43D-08 2.93
=====================================
Analysis of CPU times by interactions
-------------------------------------
I S P
I 1.4%
S 1.4% 5.1%
P 4.4% 22.5% 37.9%
Initialization: 4.1%
Other: 23.2%
Total CPU: 2.9 seconds
=====================================
Wavefunction saved on 6000.2
Reference coefficients greater than 0.0500000
---------------------------------------------
222000 -0.6878181 0.6829584
220002 0.6878180 0.6829584
022002 -0.0000003 -0.1025357
220200 0.0000007 -0.0671241
Coefficients of singly external configurations greater than 0.0500000
---------------------------------------------------------------------
-2+00- 4.2 -0.0660639 0.0027515
Coefficients of doubly external configurations greater than 0.0500000
---------------------------------------------------------------------
PAIR I J -> K L NP SYM REF COEFFICIENTS
22 5.1 3.1 9.1 12.1 -1 1 1 -0.03378784 0.11511525
50 1.2 1.2 2.2 2.2 1 1 2 -0.11509881 -0.07474379
22 5.1 3.1 2.2 3.2 -1 1 1 -0.03374075 -0.11507079
50 1.2 1.2 9.1 9.1 1 1 2 0.11480900 -0.07443790
32 6.1 2.1 9.1 12.1 -1 1 1 -0.03421503 0.11406683
32 6.1 2.1 2.2 3.2 -1 1 1 -0.03416806 -0.11402205
7 3.1 3.1 10.1 10.1 1 1 1 -0.11087037 0.01528035
7 3.1 3.1 7.1 10.1 1 1 1 0.09705651 -0.00684968
49 1.2 1.2 12.1 12.1 1 1 1 0.09361321 -0.01155167
49 1.2 1.2 3.2 3.2 1 1 1 -0.09360991 -0.01126331
22 5.1 3.1 8.1 10.1 -1 1 1 0.09187458 -0.00002147
32 6.1 2.1 8.1 10.1 -1 1 1 0.09151781 -0.00002134
7 3.1 3.1 9.1 9.1 1 1 1 -0.02476175 0.08615567
50 1.2 1.2 10.1 10.1 1 1 2 -0.00002728 -0.08493718
50 1.2 1.2 12.1 12.1 1 1 2 -0.07827939 -0.00899557
50 1.2 1.2 3.2 3.2 1 1 2 0.07827693 -0.00928298
50 1.2 1.2 13.1 13.1 1 1 2 -0.00003899 -0.06937374
50 1.2 1.2 4.2 4.2 1 1 2 0.00004503 -0.06929592
22 5.1 3.1 7.1 8.1 -1 1 1 0.06752831 -0.00004275
22 5.1 3.1 8.1 15.1 -1 1 1 0.06721883 -0.00000621
32 6.1 2.1 7.1 8.1 -1 1 1 0.06688797 -0.00004258
32 6.1 2.1 8.1 15.1 -1 1 1 0.06661557 -0.00000617
1 2.1 2.1 10.1 10.1 1 1 1 -0.06474659 0.01643895
49 1.2 1.2 10.1 10.1 1 1 1 0.00002604 0.06451341
7 3.1 3.1 7.1 7.1 1 1 1 -0.06218484 -0.00195465
47 6.1 6.1 10.1 10.1 1 1 1 -0.06175545 0.00827342
49 1.2 1.2 2.2 2.2 1 1 1 0.06118783 0.01081392
49 1.2 1.2 9.1 9.1 1 1 1 -0.06091899 0.01053878
7 3.1 3.1 2.2 2.2 1 1 1 0.01702026 -0.06009317
32 6.1 2.1 10.1 11.1 -1 1 1 0.05634182 -0.00001129
1 2.1 2.1 9.1 9.1 1 1 1 -0.03359531 0.05630090
29 5.1 5.1 10.1 10.1 1 1 1 -0.05627062 0.00803339
22 5.1 3.1 10.1 11.1 -1 1 1 0.05615290 -0.00001152
1 2.1 2.1 7.1 10.1 1 1 1 0.05484765 -0.00729131
7 3.1 3.1 15.1 15.1 1 1 1 -0.05364480 -0.00559346
47 6.1 6.1 7.1 10.1 1 1 1 0.05352101 -0.00371749
22 5.1 3.1 8.1 18.1 -1 1 1 -0.05124071 -0.00000295
47 6.1 6.1 9.1 9.1 1 1 1 -0.01215914 0.05119469
32 6.1 2.1 8.1 18.1 -1 1 1 -0.05110273 -0.00000293
22 5.1 3.1 7.1 11.1 -1 1 1 -0.05086277 0.00000257
32 6.1 2.1 7.1 11.1 -1 1 1 -0.05068615 0.00000254
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 0.98029665
Energy contributions of configuration classes
Class Norm ECORR1 ECORR2
---------------------------------------------------
Internals 0.00022692 0.00000000 -0.00002034
Singles 0.02317542 -0.04849220 -0.04867698
Pairs 0.01720039 -0.04476184 -0.04455672
Total 1.04060273 -0.09325404 -0.09325404
---------------------------------------------------
Reference energy -38.87666147
Nuclear energy 5.86854460
Kinetic energy 38.76647515
One electron energy -63.24225564
Two electron energy 18.40379554
Virial quotient -1.00524784
Correlation energy -0.09325404
!MRCI STATE 1.1 ENERGY -38.96991550
Cluster corrected energies -38.97367986 (Davidson) -38.97367986 (externals)
-38.97245835 (Pople) -38.97245835 (externals)
!MRCI STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 0.98076988
Energy contributions of configuration classes
Class Norm ECORR1 ECORR2
---------------------------------------------------
Internals 0.00062949 0.00000001 -0.00005507
Singles 0.01719057 -0.03573458 -0.03588274
Pairs 0.02177870 -0.05537357 -0.05517023
Total 1.03959877 -0.09110814 -0.09110805
---------------------------------------------------
Reference energy -38.83900895
Nuclear energy 5.86854460
Kinetic energy 38.73610171
One electron energy -63.18907867
Two electron energy 18.39041708
Virial quotient -1.00500864
Correlation energy -0.09110805
!MRCI STATE 2.1 ENERGY -38.93011700
Cluster corrected energies -38.93366518 (Davidson) -38.93366518 (externals)
-38.93251273 (Pople) -38.93251273 (externals)
!MRCI STATE 2.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.88 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700 1380
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
2 6 0.63 500 700 1000 2100 2140 6000
VAR GEOM BASIS RHF MCSCF MRCI
PROGRAMS * TOTAL CI MULTI HF-SCF INT
CPU TIMES * 3.57 3.07 0.26 0.03 0.11
REAL TIME * 4.99 SEC
DISK USED * 6.75 MB
**********************************************************************************************************************************
*** Displaced geometries
DO I = 1.00000000
DO I = 1.00000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.88 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700 1380
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
2 6 0.63 500 700 1000 2100 2140 6000
VAR GEOM BASIS RHF MCSCF MRCI
PROGRAMS * TOTAL CI MULTI HF-SCF INT
CPU TIMES * 3.58 3.07 0.26 0.03 0.11
REAL TIME * 4.99 SEC
DISK USED * 6.75 MB
**********************************************************************************************************************************
SETTING R2 = 2.13000000
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 1 ( 1 0 )
Number of active orbitals: 6 ( 5 1 )
Number of external orbitals: 17 ( 12 5 )
State symmetry 1
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 2
Number of CSFs: 100 ( 200 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Diabatic orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 3140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.50000 0.50000
Number of orbital rotations 82 ( 5 Core/Active 12 Core/Virtual 0 Active/Active 65 Active/Virtual)
Total number of variables = 482
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 32 7 0 -38.85783481 -38.85783521 -0.00000040 0.00011517 0.00000003 0.00004114 0.63D-05 0.06
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.54D-06
First order spin density matrix for state 1.1 saved on record 3140.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3140.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3140.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3140.2 (density set 4)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -38.87666147
Nuclear energy 5.86854460
Kinetic energy 38.69674679
One electron energy -63.30415899
Two electron energy 18.55895293
Virial ratio 2.00464935
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -38.83900895
Nuclear energy 5.86854460
Kinetic energy 38.70802131
One electron energy -63.30029953
Two electron energy 18.59274598
Virial ratio 2.00338399
!MC STATE 2.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
State-averaged charge density matrix saved on record 3140.2 (density set 5)
Generating diabatic active orbitals
Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged)
Transforming all active orbitals using Jacobi rotations
Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 1.0000 1.0000 1.0000 1.0000
Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000
DIABATIC ORBITALS
-----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1-
2 1s 2 1s 2 2py 2 2pz 3 1s 3 1s 3 2py 3 2pz
1.1 2.00000 -11.260993 1.001011 -0.000795 -0.002752 0.000000 0.000000 0.000000 0.000000 0.002213 0.000000 0.000000
-0.006144 0.003659 0.000000 0.001498 -0.006144 0.003659 0.000000 -0.001498
2.1 1.97668 -0.831360 -0.007305 0.811965 -0.108198 0.000000 0.000000 0.000000 0.000000 0.010117 0.000000 0.000000
0.393658 -0.159447 0.000000 -0.025978 0.393658 -0.159447 0.000000 0.025978
3.1 1.97542 -0.605446 0.000000 0.000000 0.000000 0.000000 0.644390 0.000000 -0.156053 0.000000 0.000000 0.000000
0.565538 -0.175677 0.000000 -0.019596 -0.565538 0.175677 0.000000 -0.019596
4.1 1.00417 -0.107993 0.000000 0.000000 0.000000 0.878253 0.000000 0.125670 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.027413 0.000000 0.000000 0.000000 0.027413 0.000000
5.1 0.02500 0.452391 -0.236095 -1.705872 0.701628 0.000000 0.000000 0.000000 0.000000 -0.051233 0.000000 0.000000
1.208746 -0.455395 0.000000 -0.043521 1.208746 -0.455395 0.000000 0.043521
6.1 0.01456 0.831571 0.000000 0.000000 0.000000 0.000000 -1.616893 0.000000 0.659517 0.000000 0.000000 0.000000
1.145389 -0.441481 0.000000 -0.013693 -1.145389 0.441481 0.000000 -0.013693
1 2px 1 2px 1 3d2- 1 3d1+ 2 2px 3 2px
1.2 1.00417 -0.107993 0.878253 0.125670 0.000000 0.000000 0.027413 0.027413
Diabatic orbital dump (state averaged) at molpro section 3140.2 (Orbital set 2)
CI vector
---------
22000 2 -0.7004457 0.6958463
22200 0 0.7004457 0.6958463
02200 2 0.0000000 -0.1035690
20020 2 0.0521842 -0.0520101
20220 0 -0.0521842 -0.0520101
22020 0 0.0000000 -0.0520955
TOTAL ENERGIES -38.87666147 -38.83900895
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1.89 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700 1380 1700(1)
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP OPER
2 7 0.69 500 700 1000 2100 2140 6000 3140
VAR GEOM BASIS RHF MCSCF MRCI MCSCF
PROGRAMS * TOTAL MULTI CI MULTI HF-SCF INT
CPU TIMES * 3.70 0.11 3.07 0.26 0.03 0.11
REAL TIME * 5.13 SEC
DISK USED * 6.75 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 2 Roots: 1 2
Number of reference states: 2 Roots: 1 2
Reference symmetry: 1 Singlet
Maximum shell inside CICON 6
Maximum number of shells reduced from 6 to 4
Maximum number of spin couplings: 5
Reference space: 90 conf 100 CSFs
N elec internal: 141 conf 175 CSFs
N-1 el internal: 126 conf 210 CSFs
N-2 el internal: 90 conf 210 CSFs
Number of electrons in valence space: 6
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 6
Number of core orbitals: 1 ( 1 0 )
Number of active orbitals: 6 ( 5 1 )
Number of external orbitals: 17 ( 12 5 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -38.87666147
2 -38.83900895
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.98D-06
Number of N-2 electron functions: 68
Number of N-1 electron functions: 210
Number of internal configurations: 100
Number of singly external configurations: 1855
Number of doubly external configurations: 5390
Total number of contracted configurations: 7345
Total number of uncontracted configurations: 17580
Diagonal Coupling coefficients finished. Storage: 24970 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 7277 words, CPU-time: 0.00 seconds.
ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -38.87666147 0.00000000 -0.08252304 0.22D-01 0.97D-02 0.13
1 2 2 1.00000000 0.00000000 -38.83900895 0.00000000 -0.07905625 0.16D-01 0.13D-01 0.13
2 1 1 1.03749095 -0.08921383 -38.96587530 -0.08921383 -0.00338206 0.49D-03 0.59D-03 0.59
2 2 2 1.03570454 -0.08756407 -38.92657302 -0.08756407 -0.00303019 0.50D-03 0.55D-03 0.59
3 1 1 1.03973742 -0.09301356 -38.96967503 -0.00379973 -0.00017877 0.19D-04 0.37D-04 1.11
3 2 2 1.03804558 -0.09088959 -38.92989854 -0.00332552 -0.00016343 0.25D-04 0.34D-04 1.11
4 1 1 1.04022516 -0.09323440 -38.96989587 -0.00022084 -0.00001513 0.24D-05 0.26D-05 1.63
4 2 2 1.03880502 -0.09109080 -38.93009975 -0.00020121 -0.00001315 0.21D-05 0.24D-05 1.63
5 1 1 1.04035540 -0.09325226 -38.96991372 -0.00001785 -0.00000149 0.20D-06 0.24D-06 2.13
5 2 2 1.03893445 -0.09110653 -38.93011548 -0.00001573 -0.00000117 0.18D-06 0.21D-06 2.13
6 1 1 1.04036675 -0.09325387 -38.96991534 -0.00000162 -0.00000014 0.14D-07 0.27D-07 2.64
6 2 2 1.03894079 -0.09110787 -38.93011682 -0.00000133 -0.00000014 0.23D-07 0.28D-07 2.64
7 1 1 1.04036668 -0.09325404 -38.96991550 -0.00000016 -0.00000001 0.18D-08 0.26D-08 3.14
7 2 2 1.03894477 -0.09110805 -38.93011700 -0.00000018 -0.00000003 0.51D-08 0.43D-08 3.14
=====================================
Analysis of CPU times by interactions
-------------------------------------
I S P
I 1.3%
S 1.0% 5.1%
P 5.1% 23.6% 35.4%
Initialization: 3.5%
Other: 25.2%
Total CPU: 3.1 seconds
=====================================
Wavefunction saved on 6100.2
Reference coefficients greater than 0.0500000
---------------------------------------------
222000 0.6878181 0.6829585
220002 -0.6878180 0.6829584
022002 0.0000003 -0.1025357
220200 -0.0000006 -0.0671239
Coefficients of singly external configurations greater than 0.0500000
---------------------------------------------------------------------
-2+00- 4.2 0.0660639 0.0027515
Coefficients of doubly external configurations greater than 0.0500000
---------------------------------------------------------------------
PAIR I J -> K L NP SYM REF COEFFICIENTS
22 5.1 3.1 9.1 12.1 -1 1 1 -0.03379345 -0.11511655
50 1.2 1.2 2.2 2.2 1 1 2 0.11510013 -0.07474423
22 5.1 3.1 2.2 3.2 -1 1 1 -0.03373236 0.11506173
50 1.2 1.2 9.1 9.1 1 1 2 -0.11481074 -0.07443922
32 6.1 2.1 9.1 12.1 -1 1 1 -0.03422062 -0.11406816
32 6.1 2.1 2.2 3.2 -1 1 1 -0.03415972 0.11401306
7 3.1 3.1 10.1 10.1 1 1 1 -0.11087646 -0.01528542
7 3.1 3.1 7.1 10.1 1 1 1 0.09706243 0.00685134
49 1.2 1.2 12.1 12.1 1 1 1 0.09361307 0.01155207
49 1.2 1.2 3.2 3.2 1 1 1 -0.09360943 0.01126365
22 5.1 3.1 8.1 10.1 -1 1 1 0.09187259 0.00002064
32 6.1 2.1 8.1 10.1 -1 1 1 0.09151587 0.00002051
7 3.1 3.1 9.1 9.1 1 1 1 -0.02479393 -0.08618854
50 1.2 1.2 10.1 10.1 1 1 2 0.00002661 -0.08494019
50 1.2 1.2 12.1 12.1 1 1 2 0.07827924 -0.00899521
50 1.2 1.2 3.2 3.2 1 1 2 -0.07827643 -0.00928269
50 1.2 1.2 13.1 13.1 1 1 2 0.00003885 -0.06937366
50 1.2 1.2 4.2 4.2 1 1 2 -0.00004490 -0.06929584
22 5.1 3.1 7.1 8.1 -1 1 1 0.06752651 0.00003358
22 5.1 3.1 8.1 15.1 -1 1 1 0.06721745 0.00000876
32 6.1 2.1 7.1 8.1 -1 1 1 0.06688621 0.00003344
32 6.1 2.1 8.1 15.1 -1 1 1 0.06661422 0.00000870
1 2.1 2.1 10.1 10.1 1 1 1 -0.06474992 -0.01644194
49 1.2 1.2 10.1 10.1 1 1 1 0.00002541 -0.06451627
7 3.1 3.1 7.1 7.1 1 1 1 -0.06218885 0.00195648
47 6.1 6.1 10.1 10.1 1 1 1 -0.06175905 -0.00827644
49 1.2 1.2 2.2 2.2 1 1 1 0.06118899 -0.01081421
49 1.2 1.2 9.1 9.1 1 1 1 -0.06092060 -0.01053993
7 3.1 3.1 2.2 2.2 1 1 1 0.01705143 0.06007238
32 6.1 2.1 10.1 11.1 -1 1 1 0.05634053 0.00001172
1 2.1 2.1 9.1 9.1 1 1 1 -0.03361262 -0.05631858
29 5.1 5.1 10.1 10.1 1 1 1 -0.05627388 -0.00803612
22 5.1 3.1 10.1 11.1 -1 1 1 0.05615160 0.00001196
1 2.1 2.1 7.1 10.1 1 1 1 0.05485090 0.00729222
7 3.1 3.1 15.1 15.1 1 1 1 -0.05364868 0.00559863
47 6.1 6.1 7.1 10.1 1 1 1 0.05352457 0.00371849
22 5.1 3.1 8.1 18.1 -1 1 1 -0.05123943 0.00000075
47 6.1 6.1 9.1 9.1 1 1 1 -0.01217849 -0.05121450
32 6.1 2.1 8.1 18.1 -1 1 1 -0.05110147 0.00000074
22 5.1 3.1 7.1 11.1 -1 1 1 -0.05086119 0.00000205
32 6.1 2.1 7.1 11.1 -1 1 1 -0.05068459 0.00000206
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 0.98029664
Energy contributions of configuration classes
Class Norm ECORR1 ECORR2
---------------------------------------------------
Internals 0.00022692 0.00000000 -0.00002034
Singles 0.02317545 -0.04849219 -0.04867697
Pairs 0.01720039 -0.04476185 -0.04455673
Total 1.04060276 -0.09325403 -0.09325404
---------------------------------------------------
Reference energy -38.87666147
Nuclear energy 5.86854460
Kinetic energy 38.76647491
One electron energy -63.24225553
Two electron energy 18.40379543
Virial quotient -1.00524785
Correlation energy -0.09325404
!MRCI STATE 1.1 ENERGY -38.96991550
Cluster corrected energies -38.97367986 (Davidson) -38.97367986 (externals)
-38.97245835 (Pople) -38.97245835 (externals)
!MRCI STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 0.98076988
Energy contributions of configuration classes
Class Norm ECORR1 ECORR2
---------------------------------------------------
Internals 0.00062950 0.00000001 -0.00005507
Singles 0.01719058 -0.03573459 -0.03588275
Pairs 0.02177870 -0.05537356 -0.05517022
Total 1.03959878 -0.09110814 -0.09110805
---------------------------------------------------
Reference energy -38.83900895
Nuclear energy 5.86854460
Kinetic energy 38.73610149
One electron energy -63.18907860
Two electron energy 18.39041700
Virial quotient -1.00500865
Correlation energy -0.09110805
!MRCI STATE 2.1 ENERGY -38.93011700
Cluster corrected energies -38.93366518 (Davidson) -38.93366518 (externals)
-38.93251273 (Pople) -38.93251273 (externals)
!MRCI STATE 2.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1.89 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700 1380 1700(1)
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP OPER
2 8 0.84 500 700 1000 2100 2140 6000 3140 6100
VAR GEOM BASIS RHF MCSCF MRCI MCSCF MRCI
PROGRAMS * TOTAL CI MULTI CI MULTI HF-SCF INT
CPU TIMES * 7.01 3.31 0.11 3.07 0.26 0.03 0.11
REAL TIME * 9.38 SEC
DISK USED * 6.75 MB
**********************************************************************************************************************************
SETTING E1(1) = -38.96991550 AU
SETTING E2(1) = -38.93011700 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 STATE OVERLAP <1.1|1.1> 1.00000000 A.U.
Transition density matrix for states <1.1||2.1> saved on 7000.2 (density set 2)
Transition density matrix for states <2.1||1.1> saved on 7000.2 (density set 3)
Transition density matrix for states <2.1||2.1> saved on 7000.2 (density set 4)
!MRCI STATE OVERLAP <2.1|2.1> 1.00000000 A.U.
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1.89 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700 1380 1700(1)
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP OPER
2 9 0.88 500 700 1000 2100 2140 6000 3140 6100 7000
VAR GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI
PROGRAMS * TOTAL CI CI MULTI CI MULTI HF-SCF INT
CPU TIMES * 7.21 0.20 3.31 0.11 3.07 0.26 0.03 0.11
REAL TIME * 9.62 SEC
DISK USED * 6.75 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||1.1> saved on 7100.2 (density set 1)
!MRCI STATE OVERLAP <1.1|1.1> -1.00000000 A.U.
Transition density matrix for states <1.1||2.1> saved on 7100.2 (density set 2)
!MRCI STATE OVERLAP <1.1|2.1> -0.00000003 A.U.
Transition density matrix for states <2.1||1.1> saved on 7100.2 (density set 3)
!MRCI STATE OVERLAP <2.1|1.1> -0.00000003 A.U.
Transition density matrix for states <2.1||2.1> saved on 7100.2 (density set 4)
!MRCI STATE OVERLAP <2.1|2.1> 1.00000000 A.U.
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1.89 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700 1380 1700(1)
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP OPER
2 10 0.93 500 700 1000 2100 2140 6000 3140 6100 7000 7100
VAR GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI
PROGRAMS * TOTAL CI CI CI MULTI CI MULTI HF-SCF INT
CPU TIMES * 7.46 0.24 0.20 3.31 0.11 3.07 0.26 0.03 0.11
REAL TIME * 9.88 SEC
DISK USED * 6.75 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)
Delta R 1.00000000
?REQUESTED DENSITY NOT FOUND IN RECORD 7000.2 FOR STATE=101.2 TYPE(S)=TRANSITION
THE RECORD CONTAINS THE FOLLOWING MRCI DATA:
DENSITY/TRANSITION SET= 1 STATE=101.1 MS2=0 NELEC= 6
DENSITY/TRANSITION SET= 2 STATE=102.1 MS2=0 NELEC= 6
DENSITY/TRANSITION SET= 3 STATE=201.1 MS2=0 NELEC= 6
DENSITY/TRANSITION SET= 4 STATE=202.1 MS2=0 NELEC= 6
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1.89 700 960 900 500 950 970 1000 1100 1400 1410
GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 1650 1300 1700 1380 1700(1)
H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP OPER
2 12 0.95 500 700 1000 2100 2140 6000 3140 6100 7000 7100
VAR GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI
1162 1161
PROGRAMS * TOTAL DDR CI CI CI MULTI CI MULTI HF-SCF INT
CPU TIMES * 7.47 0.01 0.24 0.20 3.31 0.11 3.07 0.26 0.03 0.11
REAL TIME * 9.89 SEC
DISK USED * 6.75 MB
**********************************************************************************************************************************
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