Working directory : /state/partition1/1197338/molpro.Ads820EhLq/ Global scratch directory : /state/partition1/1197338/molpro.Ads820EhLq/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197338/molpro.Ads820EhLq/ id : irsamc Nodes nprocs compute-12-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag,2Ag calculation memory,2000,m file,2,buta_sa2cas10_avtz_ag.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 1.14656244 0.00000000 0.75468820 C -1.14656244 0.00000000 -0.75468820 C 3.48132647 0.00000000 -0.22482805 C -3.48132647 0.00000000 0.22482805 H 0.90770978 0.00000000 2.78883925 H -0.90770978 0.00000000 -2.78883925 H 3.77525814 0.00000000 -2.24895470 H -3.77525814 0.00000000 2.24895470 H 5.13664967 0.00000000 0.96861890 H -5.13664967 0.00000000 -0.96861890} BASIS=AVTZ INT {MULTI occ,8,2,8,2 closed,5,0,5,0 wf,30,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3,ipea=0.25 wf,30,1,0 state,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag,2Ag calculation 64 bit serial version DATE: 02-Feb-22 TIME: 08:58:48 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 buta_sa2cas10_avtz_ag.wfu assigned. Implementation=df Size= 25.96 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 30.00000000 _PROGRAM = RS3 _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.32010358 _LUMO = 2.20000000 _ELUMO = 0.11905432 _EMP2(1:2) = -155.64558577 -155.41401276 _EMP2R(1:2) = -155.59193108 -155.34920554 _EMP3(1:2) = -155.67296688 -155.42808903 _EMP3R(1:2) = -155.67298231 -155.42807002 _ENERGC(1:2) = -155.60518549 -155.34654847 _ENERGR(1:2) = -155.10001341 -154.84314285 _ENERGRR(1:2) = -155.10000490 -154.84315365 _ENERGU(1:2) = -155.59191583 -155.34922163 _ENERGY(1:2) = -155.67298231 -155.42807002 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -154.97157813 _ENUC = 103.88781019 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _ROOT(1:2) = 1.00000000 2.00000000 _STATUS = 1.00000000 _HMAT(1:3) = -155.60518549 -0.09151790 -155.34654847 _VERSION = 0.20190010D+07 _DATE = 20-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BUTADIENE/molpro.xml _PGROUP = C2h _TIME = 14:36:51 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = 0.00000000 _TRDMY = 0.00000000 _TRDMZ = 0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.02 REAL TIME * 0.18 SEC DISK USED * 37.45 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.146562440 0.000000000 0.754688200 2 C 6.00 -1.146562440 0.000000000 -0.754688200 3 C 6.00 3.481326470 0.000000000 -0.224828050 4 C 6.00 -3.481326470 0.000000000 0.224828050 5 H 1.00 0.907709780 0.000000000 2.788839250 6 H 1.00 -0.907709780 0.000000000 -2.788839250 7 H 1.00 3.775258140 0.000000000 -2.248954700 8 H 1.00 -3.775258140 0.000000000 2.248954700 9 H 1.00 5.136649670 0.000000000 0.968618900 10 H 1.00 -5.136649670 0.000000000 -0.968618900 Bond lengths in Bohr (Angstrom) 1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238 ( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730) 3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736 ( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974) Bond angles 1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604 2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604 3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg ) NUCLEAR REPULSION ENERGY 103.88781019 Eigenvalues of metric 1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03 2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01 3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03 4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2148.794 MB (compressed) written to integral file ( 64.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.32 SEC, REAL TIME: 8.56 SEC SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.03 SEC, REAL TIME: 5.26 SEC FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1798.76 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 28.51 28.39 0.02 REAL TIME * 33.86 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 10 ( 5 0 5 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 4936 (15912 determinants, 63504 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Wavefunction dump at record 2142.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations: 1834 ( 30 closed/active, 1000 closed/virtual, 0 active/active, 804 active/virtual ) Total number of variables: 33658 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 15 24 0 -154.97157813 -154.97157813 -0.00000000 0.00002513 0.00000001 0.00000001 0.60E-08 4.08 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.13E-07) Final energy: -154.97157813 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.96099 3 1 s 0.27946 2.1 2.00000 0.00000 1 1 s -0.27889 3 1 s 0.96057 3.1 2.00000 0.00000 3 2 s 0.64374 3 1 px 0.31705 7 1 s 0.48095 9 1 s 0.50389 9 3 s -0.27963 4.1 2.00000 0.00000 1 2 s 0.46267 1 1 pz 0.48554 5 1 s 0.76820 5.1 2.00000 0.00000 3 1 px 0.26143 3 1 pz 0.59062 7 1 s -0.59267 7 3 s 0.28486 9 1 s 0.62475 9 3 s -0.29202 6.1 1.00000 0.00000 1 2 s -0.72277 1 4 s 0.36069 1 1 pz 0.50641 3 2 s -0.28644 3 1 px 0.39236 7.1 1.00000 0.00000 1 1 px 0.86723 3 2 s 0.35842 3 1 px -0.44685 8.1 1.00000 0.00000 1 2 s 0.99196 1 4 s 0.94985 1 5 s 0.62400 1 1 px 1.25681 1 1 pz -0.50328 1 3 px 0.29250 1 3 pz -0.29982 3 2 s -0.94612 3 5 s -0.53526 3 1 px 1.00558 3 1 pz -0.43151 3 2 px 0.40623 3 3 px 0.47753 3 2 d1+ 0.25068 5 2 s 0.30018 7 3 s -0.38753 9 2 s -0.41847 9 3 s -0.36751 1.2 1.00000 0.00000 1 1 py 0.69250 3 1 py 0.45064 2.2 1.00000 0.00000 1 1 py -0.52286 3 1 py 0.82377 1.3 2.00000 0.00000 1 1 s 0.92345 3 1 s 0.38461 2.3 2.00000 0.00000 1 1 s -0.38428 3 1 s 0.92375 3.3 2.00000 0.00000 3 2 s 0.68270 3 1 px 0.31739 7 1 s 0.49230 9 1 s 0.52599 4.3 2.00000 0.00000 1 2 s 0.45749 1 1 pz 0.49114 5 1 s 0.69783 5 3 s -0.30010 5.3 2.00000 0.00000 3 1 pz 0.58267 5 1 s -0.32799 7 1 s -0.58833 7 3 s 0.25317 9 1 s 0.59620 9 3 s -0.29326 6.3 1.00000 0.00000 1 2 s 0.53280 1 1 px 0.49054 1 1 pz -0.28017 1 3 px -0.34799 3 2 s 0.38724 3 1 px -0.55049 7.3 1.00000 0.00000 1 2 s 1.40589 1 4 s 0.74081 1 5 s -0.64484 1 1 px -0.69915 1 1 pz -0.95521 1 2 pz -0.25328 1 3 pz -0.72987 3 2 s -0.45274 3 4 s 0.39203 3 5 s 0.87501 3 1 px 0.52389 3 3 px 0.49498 5 2 s 0.52652 5 3 s 1.08595 5 3 pz -0.25097 9 2 s -0.30544 9 3 s -0.80895 8.3 1.00000 0.00000 1 2 s 0.39433 1 4 s -0.68383 1 5 s -0.36024 1 1 px 1.65977 1 2 px 0.59113 1 3 px 0.42311 1 3 pz 0.38229 1 2 d1+ -0.49388 1 3 d1+ -0.40149 3 2 s -0.81780 3 4 s -0.38061 3 5 s -0.27060 3 1 px 0.90699 3 1 pz -0.39044 3 2 px 0.38769 3 3 pz -0.41886 3 2 d0 0.31613 3 3 d0 0.28153 5 3 s -0.69450 7 2 s -0.40605 7 3 s -1.18413 9 3 s 0.65730 1.4 1.00000 0.00000 1 1 py 0.47587 3 1 py 0.73136 2.4 1.00000 0.00000 1 1 py 1.02838 3 1 py -0.58798 CI Coefficients of symmetry 1 ============================= 220 20 200 20 0.93972747 0.00701201 220 22 200 00 -0.17677335 0.55798551 220 ba 200 20 -0.04511056 -0.39630052 220 ab 200 20 0.04511056 0.39630052 220 20 200 ba -0.04320504 -0.29834768 220 20 200 ab 0.04320504 0.29834768 220 02 200 20 -0.06646519 -0.24503451 220 20 200 02 -0.05758117 -0.19085817 220 aa 200 bb 0.06803766 0.10964328 220 bb 200 aa 0.06803766 0.10964328 220 00 200 22 -0.06892323 0.10728012 220 ab 200 ab 0.02728871 -0.10438066 220 ba 200 ba 0.02728871 -0.10438066 220 ab 200 ba -0.09532636 -0.00526261 220 ba 200 ab -0.09532636 -0.00526261 Energy: -155.10001341 -154.84314285 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -155.100013413893 Nuclear energy 103.88781019 Kinetic energy 155.11309298 One electron energy -413.46012536 Two electron energy 154.47230176 Virial ratio 1.99991568 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -154.843142852127 Nuclear energy 103.88781019 Kinetic energy 155.56304193 One electron energy -413.08868236 Two electron energy 154.35772932 Virial ratio 1.99537230 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2142.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.21214 1 1 s 0.96099 3 1 s 0.27946 2.1 2.00000 -11.20929 1 1 s -0.27889 3 1 s 0.96057 3.1 2.00000 -0.83466 3 2 s 0.64374 3 1 px 0.31705 7 1 s 0.48095 9 1 s 0.50389 9 3 s -0.27963 4.1 2.00000 -0.70445 1 2 s 0.46267 1 1 pz 0.48554 5 1 s 0.76820 5.1 2.00000 -0.57210 3 1 px 0.26143 3 1 pz 0.59062 7 1 s -0.59267 7 3 s 0.28486 9 1 s 0.62475 9 3 s -0.29202 6.1 1.98546 -0.84897 1 2 s -0.72277 1 4 s 0.36069 1 1 pz 0.50641 3 2 s -0.28644 3 1 px 0.39236 7.1 1.97810 -0.60229 1 1 px 0.86723 3 2 s 0.35842 3 1 px -0.44685 8.1 0.01386 1.02705 1 2 s 0.99196 1 4 s 0.94985 1 5 s 0.62400 1 1 px 1.25681 1 1 pz -0.50328 1 3 px 0.29250 1 3 pz -0.29982 3 2 s -0.94612 3 5 s -0.53526 3 1 px 1.00558 3 1 pz -0.43151 3 2 px 0.40623 3 3 px 0.47753 3 2 d1+ 0.25068 5 2 s 0.30018 7 3 s -0.38753 9 2 s -0.41847 9 3 s -0.36751 1.2 1.69839 -0.39148 1 1 py 0.69250 3 1 py 0.45064 2.2 0.63429 0.04452 1 1 py -0.52286 3 1 py 0.82377 1.3 2.00000 -11.21138 1 1 s 0.92345 3 1 s 0.38461 2.3 2.00000 -11.20919 1 1 s -0.38428 3 1 s 0.92375 3.3 2.00000 -0.82926 3 2 s 0.68270 3 1 px 0.31739 7 1 s 0.49230 9 1 s 0.52599 4.3 2.00000 -0.73746 1 2 s 0.45749 1 1 pz 0.49114 5 1 s 0.69783 5 3 s -0.30010 5.3 2.00000 -0.55064 3 1 pz 0.58267 5 1 s -0.32799 7 1 s -0.58833 7 3 s 0.25317 9 1 s 0.59620 9 3 s -0.29326 6.3 1.98575 -0.79831 1 2 s 0.53280 1 1 px 0.49054 1 1 pz -0.28017 1 3 px -0.34799 3 2 s 0.38724 3 1 px -0.55049 7.3 0.02279 0.75687 1 2 s 1.40589 1 4 s 0.74081 1 5 s -0.64484 1 1 px -0.69915 1 1 pz -0.95521 1 2 pz -0.25328 1 3 pz -0.72987 3 2 s -0.45274 3 4 s 0.39203 3 5 s 0.87501 3 1 px 0.52389 3 3 px 0.49498 5 2 s 0.52652 5 3 s 1.08595 5 3 pz -0.25097 9 2 s -0.30544 9 3 s -0.80895 8.3 0.01391 0.99470 1 2 s 0.39433 1 4 s -0.68383 1 5 s -0.36024 1 1 px 1.65977 1 2 px 0.59113 1 3 px 0.42311 1 3 pz 0.38229 1 2 d1+ -0.49388 1 3 d1+ -0.40149 3 2 s -0.81780 3 4 s -0.38061 3 5 s -0.27060 3 1 px 0.90699 3 1 pz -0.39044 3 2 px 0.38769 3 3 pz -0.41886 3 2 d0 0.31613 3 3 d0 0.28153 5 3 s -0.69450 7 2 s -0.40605 7 3 s -1.18413 9 3 s 0.65730 1.4 1.46031 -0.24532 1 1 py 0.47587 3 1 py 0.73136 2.4 0.20714 0.25841 1 1 py 1.02838 3 1 py -0.58798 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 20 200 20 0.93972747 0.00701201 220 22 200 00 -0.17677335 0.55798551 220 ba 200 20 -0.04511056 -0.39630052 220 ab 200 20 0.04511056 0.39630052 220 20 200 ba -0.04320504 -0.29834768 220 20 200 ab 0.04320504 0.29834768 220 02 200 20 -0.06646519 -0.24503451 220 20 200 02 -0.05758117 -0.19085817 220 aa 200 bb 0.06803766 0.10964328 220 bb 200 aa 0.06803766 0.10964328 220 00 200 22 -0.06892323 0.10728012 220 ab 200 ab 0.02728871 -0.10438066 220 ba 200 ba 0.02728871 -0.10438066 220 ab 200 ba -0.09532636 -0.00526261 220 ba 200 ab -0.09532636 -0.00526261 Energy: -155.10001341 -154.84314285 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 35.47 6.96 28.39 0.02 REAL TIME * 41.52 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 1 Singlet Number of electrons: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2286 conf 4936 CSFs N elec internal: 201118 conf 788634 CSFs N-1 el internal: 232630 conf 1593756 CSFs N-2 el internal: 103503 conf 1077810 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.80 sec, npass= 1 Memory used: 4.01 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.10001341 2 -154.84314285 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03 Number of N-2 electron functions: 512 Number of N-1 electron functions: 1593756 Number of internal configurations: 197716 Number of singly external configurations: 120835532 Number of doubly external configurations: 5995552 Total number of contracted configurations: 127028800 Total number of uncontracted configurations:13120673052 Weight factors for SA-density in H0: 0.500000 0.500000 FIMAX= 0.18D+00 FXMAX= 0.84D-07 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99210257 Zeroth-order valence energy: -8.83003200 -8.48545767 Zeroth-order total energy: -81.93432438 -81.58975005 First-order energy: -73.16568903 -73.25339280 Diagonal Coupling coefficients finished. Storage:84141397 words, CPU-Time: 12.31 seconds. Energy denominators for pairs finished in 0 passes. Storage: 6320443 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03719347 -0.01115804 -155.11117145 -0.01115804 -0.48936846 0.37D-01 0.95D-01 108.73 1 2 2 1.04169634 -0.01250890 -154.85565175 -0.01250890 -0.49695256 0.42D-01 0.96D-01 108.73 2 1 1 1.13547476 -0.53726488 -155.63727830 -0.52610684 -0.00227557 0.40D-03 0.30D-03 484.66 2 2 2 1.14060494 -0.54580188 -155.38894473 -0.53329297 -0.00201165 0.49D-03 0.35D-03 484.66 3 1 1 1.13724605 -0.54028665 -155.64030007 -0.00302177 -0.00160078 0.13D-04 0.55D-05 859.83 3 2 2 1.14284405 -0.54927911 -155.39242197 -0.00347724 -0.00184660 0.18D-04 0.65D-05 859.83 4 1 1 1.13768936 -0.54048559 -155.64049901 -0.00019894 -0.00005128 0.42D-06 0.24D-06 1235.34 4 2 2 1.14333466 -0.54950397 -155.39264682 -0.00022485 -0.00004339 0.57D-06 0.32D-06 1235.34 5 1 1 1.13776180 -0.54050977 -155.64052319 -0.00002418 -0.00004147 0.20D-07 0.92D-08 1609.92 5 2 2 1.14342329 -0.54953353 -155.39267638 -0.00002956 -0.00005078 0.29D-07 0.12D-07 1609.92 6 1 1 1.13777522 -0.54051386 -155.64052728 -0.00000409 -0.00000231 0.98D-09 0.47D-09 1985.69 6 2 2 1.14343850 -0.54953818 -155.39268103 -0.00000465 -0.00000219 0.14D-08 0.66D-09 1985.69 7 1 1 1.13777808 -0.54051476 -155.64052818 -0.00000090 -0.00000146 0.55D-10 0.25D-10 2360.50 7 2 2 1.14344209 -0.54953930 -155.39268216 -0.00000112 -0.00000187 0.89D-10 0.34D-10 2360.50 8 1 1 1.13777862 -0.54051489 -155.64052830 -0.00000013 -0.00000012 0.34D-11 0.15D-11 2734.90 8 2 2 1.14344271 -0.54953945 -155.39268230 -0.00000015 -0.00000012 0.56D-11 0.22D-11 2734.90 9 1 1 1.13777875 -0.54051492 -155.64052834 -0.00000003 -0.00000006 0.22D-12 0.94D-13 3109.02 9 2 2 1.14344285 -0.54953943 -155.39268228 0.00000002 -0.00000004 0.18D-12 0.13D-12 3109.02 Energies without level shift correction: 9 1 1 1.13777875 -0.49918130 -155.59919471 9 2 2 1.14344285 -0.50650657 -155.34964943 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00542016 0.00241131 Space S -0.11507536 0.03919599 Space P -0.37868578 0.09617145 Energy contributions for state 2.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00502589 0.00236915 Space S -0.12174871 0.04358383 Space P -0.37973197 0.09748986 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 7.3% 7.1% P 0.1% 81.6% 0.2% Initialization: 0.6% Other: 0.8% Total CPU: 3109.0 seconds ===================================== gnormi= 1.00241131 gnorms= 0.03919599 gnormp= 0.09617145 gnorm= 1.13777875 ecorri= -0.00542016 ecorrs= -0.11507536 ecorrp= -0.37868578 ecorr= -0.54051492 gnormi= 1.00236915 gnorms= 0.04358383 gnormp= 0.09748986 gnorm= 1.14344285 ecorri= -0.00502589 ecorrs= -0.12174871 ecorrp= -0.37973197 ecorr= -0.54953943 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9397275 0.0070123 222220/\22220020 0.0637960 0.5604565 2222202222220000 -0.1767733 0.5579860 22222020222200/\ 0.0611011 0.4219252 2222200222220020 -0.0664652 -0.2450333 2222202022220002 -0.0575812 -0.1908567 222220//222200\\ 0.1178446 0.1899055 222220/\222200/\ 0.1226150 -0.0991174 2222200022220022 -0.0689232 0.1072792 222220/\22220002 -0.0057478 -0.0659192 22222002222200/\ -0.0063084 -0.0531739 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00241131 -0.00542015 0.12021523 Singles 0.03919599 -0.11507534 -0.24920783 Pairs 0.09617145 -0.00136709 -0.41152233 Total 1.13777875 -0.12186258 -0.54051492 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.10001341 Nuclear energy 103.88781019 Kinetic energy 155.41788914 One electron energy -413.14983351 Two electron energy 153.62149498 Virial quotient -1.00143252 Correlation energy -0.54051492 !RSPT2 STATE 1.1 Energy -155.640528336948 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00236915 -0.00502589 0.53863362 Singles 0.04358383 -0.12174870 -0.26418497 Pairs 0.09748986 -0.37973196 -0.82398807 Total 1.14344285 -0.50650655 -0.54953943 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.84314285 Nuclear energy 103.88781019 Kinetic energy 155.85561349 One electron energy -412.80445052 Two electron energy 153.52395805 Virial quotient -0.99702974 Correlation energy -0.54953943 !RSPT2 STATE 2.1 Energy -155.392682280581 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT overlap <2.1||1.1> 0.000279930278 !RSPT expec <1.1|H|1.1> -155.606490358977 !RSPT trans <2.1|H|1.1> -0.044913417458 !RSPT expec <2.1|H|2.1> -155.355557729995 Correlation energy -0.57625872 !RSPT3 STATE 1.1 Energy -155.676272130872 Correlation energy -0.58591714 !RSPT3 STATE 2.1 Energy -155.429059988953 Norm of relaxed reference (orig): 1.00000000 1.00000000 Norm of relaxed reference (rot): 0.87890273 0.87455467 Mixing coefficients for state 1.1: 0.93748485 0.00498826 Mixing coefficients for state 2.1: -0.00526309 0.93516147 !RSPT2 (rotated) STATE 1.1 Energy -155.599203634138 !RSPT3 (rotated) STATE 1.1 Energy -155.676283058677 Reference energy (rotated): -155.10000614 !RSPT2 (rotated) STATE 2.1 Energy -155.349640358968 !RSPT3 (rotated) STATE 2.1 Energy -155.429047844993 Reference energy (rotated): -154.84315099 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 11705.10 11669.63 6.96 28.39 0.02 REAL TIME * 11808.29 SEC DISK USED * 10.59 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -155.429047844993 RS3 MULTI -155.42904784 -154.84314285 ********************************************************************************************************************************** Molpro calculation terminated