[molpro-user] multi problem
liuxj at iccas.ac.cn
liuxj at iccas.ac.cn
Wed Apr 27 13:06:28 BST 2005
I executed some do-loops as in the appendix and found strange result, that
is, when the geometry is changed multi interates only one time and gets
converged and gives the same energy for every geometries. there must be
something wrong in the input, which I did not figure out.
Thanks
Xiaojun
-----------------------------------------------
-------------- next part --------------
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
***,ch2a c8v
memory,265,m
file,2,ch2a.wfu
basis={spdf,c,avqz;spd,h,avqz}
geometry={x,y;c;h1,c,r1;h2,c,r2,h1,180}
distances=[1,2,3,4,5,6,7,8]
i=0
do ir1=1,#distances
do ir2=1,ir1
i=i+1
r1(i)=distances(ir1)
r2(i)=distances(ir2)
multi;wf,8,1,0
lquant,0
e(i)=energy
n(i)=iterations
enddo
enddo
table,r1,r2,e,n
save,ch2a.tab
---
Variables initialized (303), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.07 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 7 Nov 2003 10:25:07
**********************************************************************************************************************************
LABEL * CH2A C8V
Linux-2.4.20-8smp/node2.bcluster(i686) 32 bit version DATE: 26-Apr-05 TIME: 02:43:37
**********************************************************************************************************************************
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 265000000 words, buffer space 230000 words
Permanent file 2 ch2a.wfu assigned. Implementation=df Size= 0.49 MB
PROGRAM * RESTART
VARIABLES READ FROM FILE 2:
FOCKDONE 0.00000000
SCFDONE 0.00000000
PROGRAM = RESTART
CPUSTEP / SEC 0.09000000
SYSSTEP / SEC 0.02000000
WALLSTEP / SEC 0.11000000
CPUTOT / SEC 0.09000000
ORBITAL 0.00000000
STATUS 0.00000000
SYSTOT / SEC 0.02000000
WALLTOT / SEC 0.11000000
DISTANCES(1:8) 1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000
7.00000000 8.00000000
I 1.00000000
IR1 1.00000000
IR2 1.00000000
R1 1.00000000
R2 1.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 2 0.31 500 700
VAR GEOM
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.05 0.01
REAL TIME * 0.14 SEC
DISK USED * 0.00 MB
**********************************************************************************************************************************
SETTING DISTANCES(1:8) = 1.00000000 2.00000000 3.00000000 4.00000000 5.00000000
6.00000000 7.00000000 8.00000000
SETTING I = 0.00000000
DO IR1 = 1.00000000
DO IR1 = 1.00000000
DO IR2 = 1.00000000
DO IR2 = 1.00000000
SETTING I = 1.00000000
SETTING R1(1) = 1.00000000
SETTING R2(1) = 1.00000000
Using spherical harmonics
Library entry C S AVQZ selected for orbital group 1
Library entry C P AVQZ selected for orbital group 1
Library entry C D AVQZ selected for orbital group 1
Library entry C F AVQZ selected for orbital group 1
Library entry H S AVQZ selected for orbital group 2
Library entry H P AVQZ selected for orbital group 2
Library entry H D AVQZ 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 701
Orientation using atomic masses
Molecule type: Linear
User-specified symmetry elements: X,Y
Symmetry elements: X,Y
Rotational constants: 895.2621954 895.2621954 0.0000000 GHz
Point group C2v
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 1.000000000
3 H2 1.00 0.000000000 0.000000000 -1.000000000
Bond lengths in Bohr (Angstrom)
1--2 1.000000000 1--3 1.000000000 2--3 2.000000000
(0.529177249) (0.529177249) (1.058354498)
Bond angles
1--2--3 0.00000000 1--3--2 0.00000000 2--1--3 180.00000000
NUCLEAR CHARGE: 8
NUMBER OF PRIMITIVE AOS: 162
NUMBER OF SYMMETRY AOS: 143
NUMBER OF CONTRACTIONS: 143 ( 68A1 + 31B1 + 31B2 + 13A2 )
NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 6 ( 4A1 + 1B1 + 1B2 + 0A2 )
NUCLEAR REPULSION ENERGY 12.50000000
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1
1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Eigenvalues of metric
1 0.187E-05 0.322E-05 0.783E-05 0.216E-04 0.415E-04 0.420E-04 0.140E-03 0.183E-03
2 0.813E-04 0.112E-03 0.516E-03 0.978E-03 0.156E-02 0.278E-02 0.319E-02 0.214E-01
3 0.813E-04 0.112E-03 0.516E-03 0.978E-03 0.156E-02 0.278E-02 0.319E-02 0.214E-01
4 0.841E-03 0.131E-01 0.180E-01 0.712E-01 0.180E+00 0.241E+00 0.411E+00 0.513E+00
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
86.245 MB (compressed) written to integral file ( 60.3%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 14183319. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 14183319 RECORD LENGTH: 524288
Memory used in sort: 14.74 MW
SORT1 READ 17820843. AND WROTE 11087412. INTEGRALS IN 32 RECORDS. CPU TIME: 1.35 SEC, REAL TIME: 3.04 SEC
SORT2 READ 11087412. AND WROTE 14183319. INTEGRALS IN 329 RECORDS. CPU TIME: 2.54 SEC, REAL TIME: 4.62 SEC
FILE SIZES: FILE 1: 88.5 MBYTE, FILE 4: 134.3 MBYTE, TOTAL: 222.8 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 68.98 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
2 5 0.52 500 700 600 701 1000
VAR GEOM BASINP GEOM BASIS
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 24.67 24.62 0.01
REAL TIME * 34.76 SEC
DISK USED * 223.53 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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2
1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 201 14 0 -33.62226677 -36.72600983 -3.10374306 5.20417270 0.01079057 0.17598820 0.12D+01 3.82
2 40 14 0 -37.19130919 -37.37942399 -0.18811480 0.73745205 0.00025877 0.00050412 0.52D+00 7.46
3 36 13 0 -37.39088711 -37.39357986 -0.00269274 0.07089735 0.00005074 0.00009763 0.76D-01 10.74
4 70 5 0 -37.39361518 -37.39361631 -0.00000113 0.00135889 0.00001357 0.00004014 0.15D-02 13.26
5 40 4 0 -37.39361631 -37.39361631 0.00000000 0.00001369 0.00000604 0.00000558 0.14D-03 15.59
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.60D-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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120202
One electron energy -72.45177495
Two electron energy 22.55815864
Virial ratio 1.87817193
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 -0.00000035 a.u. 0.000000 0.000000 -0.000001 Debye
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 42.47 17.80 24.62 0.01
REAL TIME * 61.34 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(1) = -37.39361631 HARTREE
SETTING N(1) = 5.00000000
DO IR1 = 2.00000000
DO IR1 = 2.00000000
DO IR2 = 1.00000000
DO IR2 = 1.00000000
SETTING I = 2.00000000
SETTING R1(2) = 2.00000000
SETTING R2(2) = 1.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 30 7 0 -37.39361631 -37.39361631 0.00000000 0.00000771 0.00000038 0.00000119 0.40D-04 2.36
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.38D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120165
One electron energy -72.45177042
Two electron energy 22.55815410
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI INT RESTART
CPU TIMES * 47.09 4.62 17.80 24.62 0.01
REAL TIME * 67.43 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(2) = -37.39361631 HARTREE
SETTING N(2) = 1.00000000
DO IR2 = 2.00000000
DO IR2 = 2.00000000
SETTING I = 3.00000000
SETTING R1(3) = 2.00000000
SETTING R2(3) = 2.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 28 7 0 -37.39361631 -37.39361631 0.00000000 0.00000415 0.00000032 0.00000099 0.68D-06 2.49
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.33D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI INT RESTART
CPU TIMES * 52.02 4.93 4.62 17.80 24.62 0.01
REAL TIME * 73.56 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(3) = -37.39361631 HARTREE
SETTING N(3) = 1.00000000
DO IR1 = 3.00000000
DO IR1 = 3.00000000
DO IR2 = 1.00000000
DO IR2 = 1.00000000
SETTING I = 4.00000000
SETTING R1(4) = 3.00000000
SETTING R2(4) = 1.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 27 7 0 -37.39361631 -37.39361631 0.00000000 0.00000420 0.00000032 0.00000099 0.44D-07 2.47
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI INT RESTART
CPU TIMES * 57.00 4.98 4.93 4.62 17.80 24.62 0.01
REAL TIME * 79.66 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(4) = -37.39361631 HARTREE
SETTING N(4) = 1.00000000
DO IR2 = 2.00000000
DO IR2 = 2.00000000
SETTING I = 5.00000000
SETTING R1(5) = 3.00000000
SETTING R2(5) = 2.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.14D-07 2.55
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI INT RESTART
CPU TIMES * 62.02 5.02 4.98 4.93 4.62 17.80 24.62 0.01
REAL TIME * 85.59 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(5) = -37.39361631 HARTREE
SETTING N(5) = 1.00000000
DO IR2 = 3.00000000
DO IR2 = 3.00000000
SETTING I = 6.00000000
SETTING R1(6) = 3.00000000
SETTING R2(6) = 3.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.80
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI INT RESTART
CPU TIMES * 67.35 5.33 5.02 4.98 4.93 4.62 17.80 24.62 0.01
REAL TIME * 91.96 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(6) = -37.39361631 HARTREE
SETTING N(6) = 1.00000000
DO IR1 = 4.00000000
DO IR1 = 4.00000000
DO IR2 = 1.00000000
DO IR2 = 1.00000000
SETTING I = 7.00000000
SETTING R1(7) = 4.00000000
SETTING R2(7) = 1.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.44
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI INT RESTART
CPU TIMES * 72.04 4.69 5.33 5.02 4.98 4.93 4.62 17.80 24.62 0.01
REAL TIME * 98.13 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(7) = -37.39361631 HARTREE
SETTING N(7) = 1.00000000
DO IR2 = 2.00000000
DO IR2 = 2.00000000
SETTING I = 8.00000000
SETTING R1(8) = 4.00000000
SETTING R2(8) = 2.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.33
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI INT RESTART
CPU TIMES * 76.65 4.61 4.69 5.33 5.02 4.98 4.93 4.62 17.80 24.62 0.01
REAL TIME * 103.63 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(8) = -37.39361631 HARTREE
SETTING N(8) = 1.00000000
DO IR2 = 3.00000000
DO IR2 = 3.00000000
SETTING I = 9.00000000
SETTING R1(9) = 4.00000000
SETTING R2(9) = 3.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 29 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.21
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI INT
CPU TIMES * 81.30 4.64 4.61 4.69 5.33 5.02 4.98 4.93 4.62 17.80 24.62
REAL TIME * 109.74 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(9) = -37.39361631 HARTREE
SETTING N(9) = 1.00000000
DO IR2 = 4.00000000
DO IR2 = 4.00000000
SETTING I = 10.00000000
SETTING R1(10) = 4.00000000
SETTING R2(10) = 4.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.58
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 86.33 5.03 4.64 4.61 4.69 5.33 5.02 4.98 4.93 4.62 17.80
REAL TIME * 116.10 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(10) = -37.39361631 HARTREE
SETTING N(10) = 1.00000000
DO IR1 = 5.00000000
DO IR1 = 5.00000000
DO IR2 = 1.00000000
DO IR2 = 1.00000000
SETTING I = 11.00000000
SETTING R1(11) = 5.00000000
SETTING R2(11) = 1.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.23
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 90.95 4.62 5.03 4.64 4.61 4.69 5.33 5.02 4.98 4.93 4.62
REAL TIME * 122.13 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(11) = -37.39361631 HARTREE
SETTING N(11) = 1.00000000
DO IR2 = 2.00000000
DO IR2 = 2.00000000
SETTING I = 12.00000000
SETTING R1(12) = 5.00000000
SETTING R2(12) = 2.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.38
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 95.59 4.64 4.62 5.03 4.64 4.61 4.69 5.33 5.02 4.98 4.93
REAL TIME * 128.09 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(12) = -37.39361631 HARTREE
SETTING N(12) = 1.00000000
DO IR2 = 3.00000000
DO IR2 = 3.00000000
SETTING I = 13.00000000
SETTING R1(13) = 5.00000000
SETTING R2(13) = 3.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.68
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 100.59 5.00 4.64 4.62 5.03 4.64 4.61 4.69 5.33 5.02 4.98
REAL TIME * 134.53 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(13) = -37.39361631 HARTREE
SETTING N(13) = 1.00000000
DO IR2 = 4.00000000
DO IR2 = 4.00000000
SETTING I = 14.00000000
SETTING R1(14) = 5.00000000
SETTING R2(14) = 4.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.40
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 105.24 4.65 5.00 4.64 4.62 5.03 4.64 4.61 4.69 5.33 5.02
REAL TIME * 140.41 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(14) = -37.39361631 HARTREE
SETTING N(14) = 1.00000000
DO IR2 = 5.00000000
DO IR2 = 5.00000000
SETTING I = 15.00000000
SETTING R1(15) = 5.00000000
SETTING R2(15) = 5.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 32 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.34
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 109.80 4.56 4.65 5.00 4.64 4.62 5.03 4.64 4.61 4.69 5.33
REAL TIME * 145.96 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(15) = -37.39361631 HARTREE
SETTING N(15) = 1.00000000
DO IR1 = 6.00000000
DO IR1 = 6.00000000
DO IR2 = 1.00000000
DO IR2 = 1.00000000
SETTING I = 16.00000000
SETTING R1(16) = 6.00000000
SETTING R2(16) = 1.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.22
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 114.55 4.75 4.56 4.65 5.00 4.64 4.62 5.03 4.64 4.61 4.69
REAL TIME * 151.94 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(16) = -37.39361631 HARTREE
SETTING N(16) = 1.00000000
DO IR2 = 2.00000000
DO IR2 = 2.00000000
SETTING I = 17.00000000
SETTING R1(17) = 6.00000000
SETTING R2(17) = 2.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.60
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 119.67 5.12 4.75 4.56 4.65 5.00 4.64 4.62 5.03 4.64 4.61
REAL TIME * 158.34 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(17) = -37.39361631 HARTREE
SETTING N(17) = 1.00000000
DO IR2 = 3.00000000
DO IR2 = 3.00000000
SETTING I = 18.00000000
SETTING R1(18) = 6.00000000
SETTING R2(18) = 3.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.38
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 124.37 4.70 5.12 4.75 4.56 4.65 5.00 4.64 4.62 5.03 4.64
REAL TIME * 164.52 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(18) = -37.39361631 HARTREE
SETTING N(18) = 1.00000000
DO IR2 = 4.00000000
DO IR2 = 4.00000000
SETTING I = 19.00000000
SETTING R1(19) = 6.00000000
SETTING R2(19) = 4.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.35
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 129.09 4.71 4.70 5.12 4.75 4.56 4.65 5.00 4.64 4.62 5.03
REAL TIME * 170.47 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(19) = -37.39361631 HARTREE
SETTING N(19) = 1.00000000
DO IR2 = 5.00000000
DO IR2 = 5.00000000
SETTING I = 20.00000000
SETTING R1(20) = 6.00000000
SETTING R2(20) = 5.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.77
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 134.46 5.37 4.71 4.70 5.12 4.75 4.56 4.65 5.00 4.64 4.62
REAL TIME * 176.90 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(20) = -37.39361631 HARTREE
SETTING N(20) = 1.00000000
DO IR2 = 6.00000000
DO IR2 = 6.00000000
SETTING I = 21.00000000
SETTING R1(21) = 6.00000000
SETTING R2(21) = 6.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.47
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 139.25 4.79 5.37 4.71 4.70 5.12 4.75 4.56 4.65 5.00 4.64
REAL TIME * 182.96 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(21) = -37.39361631 HARTREE
SETTING N(21) = 1.00000000
DO IR1 = 7.00000000
DO IR1 = 7.00000000
DO IR2 = 1.00000000
DO IR2 = 1.00000000
SETTING I = 22.00000000
SETTING R1(22) = 7.00000000
SETTING R2(22) = 1.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.35
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 143.94 4.68 4.79 5.37 4.71 4.70 5.12 4.75 4.56 4.65 5.00
REAL TIME * 188.73 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(22) = -37.39361631 HARTREE
SETTING N(22) = 1.00000000
DO IR2 = 2.00000000
DO IR2 = 2.00000000
SETTING I = 23.00000000
SETTING R1(23) = 7.00000000
SETTING R2(23) = 2.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.23
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 148.57 4.64 4.68 4.79 5.37 4.71 4.70 5.12 4.75 4.56 4.65
REAL TIME * 194.62 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(23) = -37.39361631 HARTREE
SETTING N(23) = 1.00000000
DO IR2 = 3.00000000
DO IR2 = 3.00000000
SETTING I = 24.00000000
SETTING R1(24) = 7.00000000
SETTING R2(24) = 3.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.29
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 153.36 4.78 4.64 4.68 4.79 5.37 4.71 4.70 5.12 4.75 4.56
REAL TIME * 200.46 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(24) = -37.39361631 HARTREE
SETTING N(24) = 1.00000000
DO IR2 = 4.00000000
DO IR2 = 4.00000000
SETTING I = 25.00000000
SETTING R1(25) = 7.00000000
SETTING R2(25) = 4.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.44
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 158.16 4.79 4.78 4.64 4.68 4.79 5.37 4.71 4.70 5.12 4.75
REAL TIME * 206.57 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(25) = -37.39361631 HARTREE
SETTING N(25) = 1.00000000
DO IR2 = 5.00000000
DO IR2 = 5.00000000
SETTING I = 26.00000000
SETTING R1(26) = 7.00000000
SETTING R2(26) = 5.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.50
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 163.04 4.89 4.79 4.78 4.64 4.68 4.79 5.37 4.71 4.70 5.12
REAL TIME * 212.83 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(26) = -37.39361631 HARTREE
SETTING N(26) = 1.00000000
DO IR2 = 6.00000000
DO IR2 = 6.00000000
SETTING I = 27.00000000
SETTING R1(27) = 7.00000000
SETTING R2(27) = 6.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.29
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 167.88 4.84 4.89 4.79 4.78 4.64 4.68 4.79 5.37 4.71 4.70
REAL TIME * 220.11 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(27) = -37.39361631 HARTREE
SETTING N(27) = 1.00000000
DO IR2 = 7.00000000
DO IR2 = 7.00000000
SETTING I = 28.00000000
SETTING R1(28) = 7.00000000
SETTING R2(28) = 7.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.42
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 172.61 4.72 4.84 4.89 4.79 4.78 4.64 4.68 4.79 5.37 4.71
REAL TIME * 226.36 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(28) = -37.39361631 HARTREE
SETTING N(28) = 1.00000000
DO IR1 = 8.00000000
DO IR1 = 8.00000000
DO IR2 = 1.00000000
DO IR2 = 1.00000000
SETTING I = 29.00000000
SETTING R1(29) = 8.00000000
SETTING R2(29) = 1.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.48
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 177.42 4.81 4.72 4.84 4.89 4.79 4.78 4.64 4.68 4.79 5.37
REAL TIME * 232.65 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(29) = -37.39361631 HARTREE
SETTING N(29) = 1.00000000
DO IR2 = 2.00000000
DO IR2 = 2.00000000
SETTING I = 30.00000000
SETTING R1(30) = 8.00000000
SETTING R2(30) = 2.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.92
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 183.25 5.82 4.81 4.72 4.84 4.89 4.79 4.78 4.64 4.68 4.79
REAL TIME * 241.16 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(30) = -37.39361631 HARTREE
SETTING N(30) = 1.00000000
DO IR2 = 3.00000000
DO IR2 = 3.00000000
SETTING I = 31.00000000
SETTING R1(31) = 8.00000000
SETTING R2(31) = 3.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 3.26
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 189.77 6.52 5.82 4.81 4.72 4.84 4.89 4.79 4.78 4.64 4.68
REAL TIME * 249.57 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(31) = -37.39361631 HARTREE
SETTING N(31) = 1.00000000
DO IR2 = 4.00000000
DO IR2 = 4.00000000
SETTING I = 32.00000000
SETTING R1(32) = 8.00000000
SETTING R2(32) = 4.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.97
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 195.70 5.93 6.52 5.82 4.81 4.72 4.84 4.89 4.79 4.78 4.64
REAL TIME * 257.14 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(32) = -37.39361631 HARTREE
SETTING N(32) = 1.00000000
DO IR2 = 5.00000000
DO IR2 = 5.00000000
SETTING I = 33.00000000
SETTING R1(33) = 8.00000000
SETTING R2(33) = 5.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.93
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 201.82 6.12 5.93 6.52 5.82 4.81 4.72 4.84 4.89 4.79 4.78
REAL TIME * 265.70 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(33) = -37.39361631 HARTREE
SETTING N(33) = 1.00000000
DO IR2 = 6.00000000
DO IR2 = 6.00000000
SETTING I = 34.00000000
SETTING R1(34) = 8.00000000
SETTING R2(34) = 6.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.96
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 207.80 5.98 6.12 5.93 6.52 5.82 4.81 4.72 4.84 4.89 4.79
REAL TIME * 273.56 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(34) = -37.39361631 HARTREE
SETTING N(34) = 1.00000000
DO IR2 = 7.00000000
DO IR2 = 7.00000000
SETTING I = 35.00000000
SETTING R1(35) = 8.00000000
SETTING R2(35) = 7.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 2.59
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 213.58 5.78 5.98 6.12 5.93 6.52 5.82 4.81 4.72 4.84 4.89
REAL TIME * 280.93 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(35) = -37.39361631 HARTREE
SETTING N(35) = 1.00000000
DO IR2 = 8.00000000
DO IR2 = 8.00000000
SETTING I = 36.00000000
SETTING R1(36) = 8.00000000
SETTING R2(36) = 8.00000000
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 0 0 )
Number of active orbitals: 6 ( 4 1 1 0 )
Number of external orbitals: 136 ( 63 30 30 13 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0
Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 60 ( 104 determinants, 400 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1
1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations 379 ( 4 Core/Active 63 Core/Virtual 0 Active/Active 312 Active/Virtual)
Total number of variables = 483
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 26 7 0 -37.39361631 -37.39361631 0.00000000 0.00000421 0.00000032 0.00000099 0.13D-07 3.24
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-06
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)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -37.39361631
Nuclear energy 12.50000000
Kinetic energy 42.58120163
One electron energy -72.45177040
Two electron energy 22.55815408
Virial ratio 1.87817194
!MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 71.31 700 600 500 701 960 900 950 970 1000 1100
GEOM BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
1400 1410 1200 1210 1080 1600 129 1650 1300 1700
T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1380 1700(1)
JKOP OPER
2 6 0.69 500 700 600 701 1000 2140
VAR GEOM BASINP GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
CPU TIMES * 219.77 6.18 5.78 5.98 6.12 5.93 6.52 5.82 4.81 4.72 4.84
REAL TIME * 290.02 SEC
DISK USED * 223.53 MB
**********************************************************************************************************************************
SETTING E(36) = -37.39361631 HARTREE
SETTING N(36) = 1.00000000
R1 R2 E N
1.0 1.0 -37.39361631 5.0
2.0 1.0 -37.39361631 1.0
2.0 2.0 -37.39361631 1.0
3.0 1.0 -37.39361631 1.0
3.0 2.0 -37.39361631 1.0
3.0 3.0 -37.39361631 1.0
4.0 1.0 -37.39361631 1.0
4.0 2.0 -37.39361631 1.0
4.0 3.0 -37.39361631 1.0
4.0 4.0 -37.39361631 1.0
5.0 1.0 -37.39361631 1.0
5.0 2.0 -37.39361631 1.0
5.0 3.0 -37.39361631 1.0
5.0 4.0 -37.39361631 1.0
5.0 5.0 -37.39361631 1.0
6.0 1.0 -37.39361631 1.0
6.0 2.0 -37.39361631 1.0
6.0 3.0 -37.39361631 1.0
6.0 4.0 -37.39361631 1.0
6.0 5.0 -37.39361631 1.0
6.0 6.0 -37.39361631 1.0
7.0 1.0 -37.39361631 1.0
7.0 2.0 -37.39361631 1.0
7.0 3.0 -37.39361631 1.0
7.0 4.0 -37.39361631 1.0
7.0 5.0 -37.39361631 1.0
7.0 6.0 -37.39361631 1.0
7.0 7.0 -37.39361631 1.0
8.0 1.0 -37.39361631 1.0
8.0 2.0 -37.39361631 1.0
8.0 3.0 -37.39361631 1.0
8.0 4.0 -37.39361631 1.0
8.0 5.0 -37.39361631 1.0
8.0 6.0 -37.39361631 1.0
8.0 7.0 -37.39361631 1.0
8.0 8.0 -37.39361631 1.0
MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
MULTI MULTI
-37.39361631 -37.39361631 -37.39361631 -37.39361631 -37.39361631 -37.39361631 -37.39361631 -37.39361631
-37.39361631 -37.39361631
**********************************************************************************************************************************
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