Working directory : /state/partition2/1192347/molpro.RTYTarHEXU/ Global scratch directory : /state/partition2/1192347/molpro.RTYTarHEXU/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192347/molpro.RTYTarHEXU/ id : irsamc Nodes nprocs compute-14-5.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 ***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A1 calculation (complete val memory,2000,m file,2,diazo_sa2cas9_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.30830005 N 0.00000000 0.00000000 0.14457890 N 0.00000000 0.00000000 2.29923216 H 0.00000000 1.79875201 -3.24272317 H 0.00000000 -1.79875201 -3.24272317} BASIS=AVTZ INT {MULTI occ,9,3,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,1,2} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,2} 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 * diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A1 calculation (co 64 bit serial version DATE: 08-Dec-21 TIME: 16:20:03 ********************************************************************************************************************************** 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 diazo_sa2cas9_avtz_3a1.wfu assigned. Implementation=df Size= 21.67 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 22.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.62393457 -0.98846321 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.44565068 _HOMO = 2.20000000 _EHOMO = -0.25085307 _LUMO = 3.30000000 _ELUMO = 0.25595456 _ENERGY(1:2) = -148.06017829 -147.90334719 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -147.98176274 _ENUC = 61.23094290 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 08-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 16:18:15 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 5.64419761 5.64419761 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.22856922 -3.22856922 _SYM_CATION = 2.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.19 SEC DISK USED * 33.14 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.308300050 2 N 7.00 0.000000000 0.000000000 0.144578900 3 N 7.00 0.000000000 0.000000000 2.299232160 4 H 1.00 0.000000000 1.798752010 -3.242723170 5 H 1.00 0.000000000 -1.798752010 -3.242723170 Bond lengths in Bohr (Angstrom) 1-2 2.452878950 1-4 2.026981835 1-5 2.026981835 2-3 2.154653260 ( 1.298007641) ( 1.072632594) ( 1.072632594) ( 1.140193403) Bond angles 1-2-3 180.00000000 2-1-4 117.45116060 2-1-5 117.45116060 4-1-5 125.09767880 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 224 NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 61.23094290 Eigenvalues of metric 1 0.295E-04 0.835E-04 0.109E-03 0.322E-03 0.417E-03 0.874E-03 0.116E-02 0.134E-02 2 0.937E-03 0.177E-02 0.598E-02 0.794E-02 0.114E-01 0.159E-01 0.267E-01 0.406E-01 3 0.627E-04 0.544E-03 0.693E-03 0.143E-02 0.196E-02 0.324E-02 0.488E-02 0.842E-02 4 0.544E-02 0.102E-01 0.228E-01 0.566E-01 0.906E-01 0.185E+00 0.240E+00 0.298E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 225.706 MB (compressed) written to integral file ( 61.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 46269082. AND WROTE 34861050. INTEGRALS IN 101 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 0.92 SEC SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.56 SEC, REAL TIME: 0.75 SEC FILE SIZES: FILE 1: 256.5 MBYTE, FILE 4: 423.7 MBYTE, TOTAL: 680.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 208.16 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 3.99 3.85 0.01 REAL TIME * 5.02 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 6 ( 5 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1408 (4036 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 1868 (2628 determinants, 10584 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (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 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 847 ( 22 closed/active, 366 closed/virtual, 0 active/active, 459 active/virtual ) Total number of variables: 7511 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 12 40 0 -147.98176274 -147.98176274 -0.00000000 0.00003191 0.00000000 0.00000001 0.70E-08 0.63 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08) Final energy: -147.98176274 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99833 2.1 2.00000 0.00000 3 1 s 0.99901 3.1 2.00000 0.00000 1 1 s 1.00054 4.1 2.00000 0.00000 1 2 s 0.29478 3 2 s 0.85314 3 4 s 0.26629 3 1 pz 0.27980 4 1 s 0.25898 5.1 2.00000 0.00000 1 2 s -0.68344 1 1 pz 0.26550 3 2 s 0.34154 4 1 s -0.65791 4 3 s 0.30354 6.1 1.00000 0.00000 1 1 pz -0.37258 2 2 s -0.86679 3 1 pz 0.35511 7.1 1.00000 0.00000 1 1 pz 0.39734 2 1 pz -0.75514 3 1 pz 0.59563 8.1 1.00000 0.00000 1 2 s 0.45847 1 4 s -0.30422 1 1 pz 0.66925 2 2 s -1.33736 2 5 s -0.28271 2 1 pz -0.27857 3 2 s 0.52609 3 4 s 0.37170 3 1 pz -0.99421 9.1 1.00000 0.00000 1 2 s 0.57264 1 1 pz 0.78908 1 2 pz 0.26870 1 2 d0 0.26513 2 5 s -0.26946 2 1 pz 1.67192 2 3 pz -0.47074 3 2 s -0.49760 3 4 s -0.33028 3 1 pz 0.72848 1.2 1.00000 0.00000 1 1 px 0.25551 2 1 px 0.71175 3 1 px 0.48765 2.2 1.00000 0.00000 1 1 px 0.67981 3 1 px -0.61782 3.2 1.00000 0.00000 1 1 px -0.58506 2 1 px 0.74198 3 1 px -0.61817 1.3 2.00000 0.00000 1 1 py 0.68591 4 1 s 0.85867 4 3 s -0.48433 2.3 1.00000 0.00000 2 1 py -0.69238 3 1 py -0.58895 3.3 1.00000 0.00000 2 1 py -1.01459 3 1 py 0.94410 CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 220 20 0.94922604 2200 202 20 -0.16875508 2200 220 02 -0.12936551 2200 022 20 -0.05827153 2200 b2a ab 0.05750937 2200 a2b ba 0.05750937 Energy: -148.06017829 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 2aa 20 0.96829718 2200 2aa 02 -0.13834857 2200 aa2 ba 0.06270819 2200 a2a ba -0.06265169 Energy: -147.90334719 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -148.060178288294 Nuclear energy 61.23094290 Kinetic energy 147.97909634 One electron energy -320.70238646 Two electron energy 111.41126527 Virial ratio 2.00054793 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.62393456 Dipole moment /Debye 0.00000000 0.00000000 -1.58588347 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -147.903347193778 Nuclear energy 61.23094290 Kinetic energy 148.49044788 One electron energy -321.00657251 Two electron energy 111.87228242 Virial ratio 1.99604621 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.98846321 Dipole moment /Debye 0.00000000 0.00000000 -2.51242288 State-averaged charge density matrix saved on record 2142.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -0.623934562704 au = -1.585883474258 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.988463209489 au = -2.512422876601 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64288 2 1 s 0.99833 2.1 2.00000 -15.60675 3 1 s 0.99901 3.1 2.00000 -11.26969 1 1 s 1.00054 4.1 2.00000 -0.94109 1 2 s 0.29478 3 2 s 0.85314 3 4 s 0.26629 3 1 pz 0.27980 4 1 s 0.25898 5.1 2.00000 -0.88535 1 2 s -0.68344 1 1 pz 0.26550 3 2 s 0.34154 4 1 s -0.65791 4 3 s 0.30354 6.1 1.98466 -1.17239 1 1 pz -0.26817 2 2 s -0.86567 3 1 pz 0.48330 7.1 1.97852 -0.89509 1 1 pz 0.47215 2 1 pz -0.75535 3 1 pz 0.49619 8.1 0.02286 0.70763 1 2 s 0.62025 1 4 s -0.29164 1 1 pz 0.89052 2 2 s -1.34366 2 5 s -0.35507 2 1 pz 0.28010 2 3 pz -0.34621 3 2 s 0.33537 3 1 pz -0.70317 9.1 0.01480 1.26796 1 2 s 0.39238 1 1 pz 0.52856 1 2 pz 0.25451 2 1 pz 1.67105 2 3 pz -0.37847 3 2 s -0.64184 3 4 s -0.43319 3 1 pz 1.01281 1.2 1.97531 -0.62865 1 1 px 0.25678 2 1 px 0.70356 3 1 px 0.49779 2.2 1.46818 -0.24899 1 1 px 0.69372 3 1 px -0.60140 3.2 0.55491 0.11689 1 1 px -0.56792 2 1 px 0.75154 3 1 px -0.62623 1.3 2.00000 -0.63737 1 1 py 0.68591 4 1 s 0.85867 4 3 s -0.48433 2.3 1.93426 -0.55987 2 1 py -0.69901 3 1 py -0.58276 3.3 0.06651 0.27856 2 1 py -1.01003 3 1 py 0.94794 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 (Singlet) ======================================= 2200 220 20 0.94930921 2200 202 20 -0.16841057 2200 220 02 -0.12954120 2200 022 20 -0.05837504 2200 b2a ab 0.05729841 2200 a2b ba 0.05729841 Energy: -148.06017829 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 2aa 20 0.96774129 2200 2aa 02 -0.13791674 2200 aa2 ba 0.06450073 2200 a2a ba -0.06148232 Energy: -147.90334719 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 5.00 1.02 3.85 0.01 REAL TIME * 6.19 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 825 conf 1408 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 22708 conf 96948 CSFs N-2 el internal: 15210 conf 102870 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.28 sec, npass= 1 Memory used: 0.83 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.06017829 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.67D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 96948 Number of internal configurations: 12516 Number of singly external configurations: 4317654 Number of doubly external configurations: 531717 Total number of contracted configurations: 4861887 Total number of uncontracted configurations: 389493102 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41038317 Zeroth-order valence energy: -12.01754708 Zeroth-order total energy: -101.19698735 First-order energy: -46.86319093 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.23 seconds. Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03377273 -0.01013182 -148.07031011 -0.01013182 -0.37092138 0.34D-01 0.56D-01 1.64 2 1 1 1.09430715 -0.40749488 -148.46767317 -0.39736306 -0.00225659 0.50D-03 0.21D-03 3.98 3 1 1 1.09584495 -0.41052143 -148.47069971 -0.00302654 -0.00175451 0.18D-04 0.45D-05 6.32 4 1 1 1.09618901 -0.41070057 -148.47087886 -0.00017915 -0.00005919 0.74D-06 0.19D-06 8.66 5 1 1 1.09625749 -0.41072430 -148.47090258 -0.00002373 -0.00005149 0.42D-07 0.89D-08 11.00 6 1 1 1.09626922 -0.41072800 -148.47090629 -0.00000370 -0.00000277 0.27D-08 0.51D-09 13.33 7 1 1 1.09627235 -0.41072897 -148.47090726 -0.00000098 -0.00000212 0.19D-09 0.33D-10 15.65 8 1 1 1.09627294 -0.41072912 -148.47090741 -0.00000014 -0.00000015 0.15D-10 0.24D-11 17.96 Energies without level shift correction: 8 1 1 1.09627294 -0.38184723 -148.44202552 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00687750 0.00329553 Space S -0.11607009 0.03615178 Space P -0.25889964 0.05682563 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 19.5% 18.0% P 0.3% 50.8% 0.7% Initialization: 4.3% Other: 3.3% Total CPU: 18.0 seconds ===================================== gnormi= 1.00329553 gnorms= 0.03615178 gnormp= 0.05682563 gnorm= 1.09627294 ecorri= -0.00687750 ecorrs= -0.11607009 ecorrp= -0.25889964 ecorr= -0.41072912 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9493092 222200202220 -0.1684106 222200220202 -0.1295407 222200/2\2/\ -0.0937474 222/\02/\220 0.0718577 2222002/\2/\ 0.0684213 222200022220 -0.0583748 222/0\2202/\ 0.0571115 222/0\/2\220 0.0500906 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00329553 -0.00687744 0.39593352 Singles 0.03615178 -0.11606995 -0.24969848 Pairs 0.05682563 -0.25889960 -0.55696415 Total 1.09627294 -0.38184699 -0.41072912 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.06017829 Nuclear energy 61.23094290 Kinetic energy 148.28315562 One electron energy -320.52938296 Two electron energy 110.82753265 Virial quotient -1.00126617 Correlation energy -0.41072912 !RSPT2 STATE 1.1 Energy -148.470907405419 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.62451650 Dipole moment /Debye 0.00000000 0.00000000 -1.58736260 !RSPT expec <1.1|H|1.1> -148.449248319220 Correlation energy -0.42652697 !RSPT3 STATE 1.1 Energy -148.486705258021 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 63.48 58.48 1.02 3.85 0.01 REAL TIME * 66.31 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 699 conf 1868 CSFs N elec internal: 18765 conf 78372 CSFs N-1 el internal: 22321 conf 173241 CSFs N-2 el internal: 14043 conf 193863 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.90334719 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 173241 Number of internal configurations: 19568 Number of singly external configurations: 7702380 Number of doubly external configurations: 531717 Total number of contracted configurations: 8253665 Total number of uncontracted configurations: 732679390 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41038317 Zeroth-order valence energy: -11.28920622 Zeroth-order total energy: -100.46864649 First-order energy: -47.43470070 Diagonal Coupling coefficients finished. Storage: 6527028 words, CPU-Time: 0.33 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1875431 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 1.04314055 -0.01294217 -147.91628936 -0.01294217 -0.38432422 0.43D-01 0.57D-01 1.83 2 1 1 1.10296686 -0.42108178 -148.32442897 -0.40813961 -0.00153613 0.60D-03 0.29D-03 5.81 3 1 1 1.10510525 -0.42467757 -148.32802477 -0.00359580 -0.00209771 0.27D-04 0.54D-05 9.77 4 1 1 1.10546571 -0.42487813 -148.32822532 -0.00020055 -0.00002769 0.11D-05 0.32D-06 13.74 5 1 1 1.10556253 -0.42491122 -148.32825841 -0.00003309 -0.00006575 0.74D-07 0.13D-07 17.70 6 1 1 1.10557457 -0.42491507 -148.32826227 -0.00000385 -0.00000160 0.48D-08 0.92D-09 21.65 7 1 1 1.10557933 -0.42491655 -148.32826375 -0.00000148 -0.00000286 0.40D-09 0.56D-10 25.58 8 1 1 1.10557993 -0.42491669 -148.32826388 -0.00000014 -0.00000011 0.34D-10 0.44D-11 29.53 9 1 1 1.10558024 -0.42491676 -148.32826396 -0.00000007 -0.00000016 0.35D-11 0.34D-12 33.46 Energies without level shift correction: 9 1 1 1.10558024 -0.39324269 -148.29658989 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00579847 0.00275128 Space S -0.12695971 0.04513881 Space P -0.26048452 0.05769015 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 18.1% 33.7% P 0.3% 40.4% 0.3% Initialization: 1.5% Other: 3.1% Total CPU: 33.5 seconds ===================================== gnormi= 1.00275128 gnorms= 0.04513881 gnormp= 0.05769015 gnorm= 1.10558024 ecorri= -0.00579847 ecorrs= -0.12695971 ecorrp= -0.26048452 ecorr= -0.42491676 Reference coefficients greater than 0.0500000 ============================================= 2222002//220 0.9677413 2222002//202 -0.1379167 222200//22\/ 0.0605544 222200/2/2/\ 0.0561528 222200/2/2\/ -0.0554472 222200//22/\ -0.0521637 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00275128 -0.00579845 0.41238571 Singles 0.04513881 -0.12695968 -0.27437154 Pairs 0.05769015 -0.26048451 -0.56293093 Total 1.10558024 -0.39324263 -0.42491676 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.90334719 Nuclear energy 61.23094290 Kinetic energy 148.68346731 One electron energy -320.62837646 Two electron energy 111.06916961 Virial quotient -0.99761101 Correlation energy -0.42491676 !RSPT2 STATE 1.1 Energy -148.328263957849 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.95278475 Dipole moment /Debye 0.00000000 0.00000000 -2.42173728 !RSPT expec <1.1|H|1.1> -148.297686793684 Correlation energy -0.43597408 !RSPT3 STATE 1.1 Energy -148.339321271833 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 180.89 117.41 58.48 1.02 3.85 0.01 REAL TIME * 186.65 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 825 conf 1408 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 22708 conf 96948 CSFs N-2 el internal: 15210 conf 102870 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.06017829 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.67D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 96948 Number of internal configurations: 12516 Number of singly external configurations: 4317654 Number of doubly external configurations: 531717 Total number of contracted configurations: 4861887 Total number of uncontracted configurations: 389493102 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41038317 Zeroth-order valence energy: -8.11681780 Zeroth-order total energy: -97.29625807 First-order energy: -50.76392022 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.23 seconds. Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03222536 -0.00966761 -148.06984590 -0.00966761 -0.36855921 0.32D-01 0.56D-01 1.23 2 1 1 1.09209422 -0.40432125 -148.46449954 -0.39465364 -0.00222960 0.45D-03 0.20D-03 3.57 3 1 1 1.09353335 -0.40721603 -148.46739432 -0.00289478 -0.00168598 0.16D-04 0.42D-05 5.91 4 1 1 1.09385886 -0.40738448 -148.46756277 -0.00016845 -0.00005750 0.63D-06 0.17D-06 8.24 5 1 1 1.09392160 -0.40740617 -148.46758446 -0.00002169 -0.00004795 0.34D-07 0.78D-08 10.56 6 1 1 1.09393230 -0.40740954 -148.46758783 -0.00000337 -0.00000262 0.21D-08 0.43D-09 12.88 7 1 1 1.09393506 -0.40741040 -148.46758869 -0.00000086 -0.00000191 0.14D-09 0.27D-10 15.20 8 1 1 1.09393558 -0.40741052 -148.46758881 -0.00000012 -0.00000014 0.11D-10 0.19D-11 17.51 Energies without level shift correction: 8 1 1 1.09393558 -0.37922985 -148.43940814 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00670480 0.00309325 Space S -0.11444955 0.03453377 Space P -0.25807550 0.05630857 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 20.1% 18.4% P 0.4% 51.9% 0.5% Initialization: 2.1% Other: 3.5% Total CPU: 17.5 seconds ===================================== gnormi= 1.00309325 gnorms= 0.03453377 gnormp= 0.05630857 gnorm= 1.09393558 ecorri= -0.00670480 ecorrs= -0.11444955 ecorrp= -0.25807550 ecorr= -0.40741052 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9493092 222200202220 -0.1684106 222200220202 -0.1295407 222200/2\2/\ -0.0937474 222/\02/\220 0.0718577 2222002/\2/\ 0.0684213 222200022220 -0.0583748 222/0\2202/\ 0.0571115 222/0\/2\220 0.0500906 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00309325 -0.00670475 0.39300428 Singles 0.03453377 -0.11444943 -0.24590852 Pairs 0.05630857 -0.25807546 -0.55450629 Total 1.09393558 -0.37922964 -0.40741052 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.06017829 Nuclear energy 61.23094290 Kinetic energy 148.27151941 One electron energy -320.51977565 Two electron energy 110.82124394 Virial quotient -1.00132237 Correlation energy -0.40741052 !RSPT2 STATE 1.1 Energy -148.467588812836 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.62511272 Dipole moment /Debye 0.00000000 0.00000000 -1.58887804 !RSPT expec <1.1|H|1.1> -148.450240943757 Correlation energy -0.42670344 !RSPT3 STATE 1.1 Energy -148.486881725459 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 238.98 58.09 117.41 58.48 1.02 3.85 0.01 REAL TIME * 246.35 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 699 conf 1868 CSFs N elec internal: 18765 conf 78372 CSFs N-1 el internal: 22321 conf 173241 CSFs N-2 el internal: 14043 conf 193863 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.90334719 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 173241 Number of internal configurations: 19568 Number of singly external configurations: 7702380 Number of doubly external configurations: 531717 Total number of contracted configurations: 8253665 Total number of uncontracted configurations: 732679390 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41038317 Zeroth-order valence energy: -7.59461764 Zeroth-order total energy: -96.77405791 First-order energy: -51.12928928 Diagonal Coupling coefficients finished. Storage: 6527028 words, CPU-Time: 0.33 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1875431 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 1.03547328 -0.01064199 -147.91398918 -0.01064199 -0.37630444 0.35D-01 0.55D-01 1.83 2 1 1 1.09362593 -0.41014471 -148.31349191 -0.39950273 -0.00152257 0.47D-03 0.25D-03 5.78 3 1 1 1.09535646 -0.41334306 -148.31669025 -0.00319835 -0.00189013 0.19D-04 0.45D-05 9.74 4 1 1 1.09568721 -0.41352143 -148.31686862 -0.00017837 -0.00003030 0.71D-06 0.24D-06 13.69 5 1 1 1.09576073 -0.41354673 -148.31689393 -0.00002531 -0.00005538 0.41D-07 0.93D-08 17.65 6 1 1 1.09577175 -0.41355022 -148.31689742 -0.00000349 -0.00000175 0.24D-08 0.58D-09 21.61 7 1 1 1.09577500 -0.41355124 -148.31689843 -0.00000101 -0.00000223 0.17D-09 0.34D-10 25.55 8 1 1 1.09577556 -0.41355137 -148.31689856 -0.00000013 -0.00000011 0.13D-10 0.25D-11 29.50 9 1 1 1.09577575 -0.41355141 -148.31689860 -0.00000004 -0.00000011 0.11D-11 0.19D-12 33.43 Energies without level shift correction: 9 1 1 1.09577575 -0.38481868 -148.28816588 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00551361 0.00241765 Space S -0.12141254 0.03735882 Space P -0.25789254 0.05599928 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 18.2% 33.7% P 0.2% 40.4% 0.3% Initialization: 1.6% Other: 3.1% Total CPU: 33.4 seconds ===================================== gnormi= 1.00241765 gnorms= 0.03735882 gnormp= 0.05599928 gnorm= 1.09577575 ecorri= -0.00551361 ecorrs= -0.12141254 ecorrp= -0.25789254 ecorr= -0.41355141 Reference coefficients greater than 0.0500000 ============================================= 2222002//220 0.9677413 2222002//202 -0.1379167 222200//22\/ 0.0605544 222200/2/2/\ 0.0561528 222200/2/2\/ -0.0554472 222200//22/\ -0.0521637 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00241765 -0.00551359 0.40170080 Singles 0.03735882 -0.12141251 -0.26095573 Pairs 0.05599928 -0.25789253 -0.55429648 Total 1.09577575 -0.38481864 -0.41355141 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.90334719 Nuclear energy 61.23094290 Kinetic energy 148.70080615 One electron energy -320.69292035 Two electron energy 111.14507884 Virial quotient -0.99741826 Correlation energy -0.41355141 !RSPT2 STATE 1.1 Energy -148.316898602921 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.97057288 Dipole moment /Debye 0.00000000 0.00000000 -2.46695019 !RSPT expec <1.1|H|1.1> -148.299570699105 Correlation energy -0.43417211 !RSPT3 STATE 1.1 Energy -148.337519308114 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 1002 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 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 356.38 117.40 58.09 117.41 58.48 1.02 3.85 0.01 REAL TIME * 366.78 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -148.337519308114 RS3 RS3 RS3 RS3 MULTI -148.33751931 -148.48688173 -148.33932127 -148.48670526 -147.90334719 ********************************************************************************************************************************** Molpro calculation terminated