Working directory : /state/partition2/1192320/molpro.BdeJ2NAA6D/ Global scratch directory : /state/partition2/1192320/molpro.BdeJ2NAA6D/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192320/molpro.BdeJ2NAA6D/ 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= 0.01 sec ***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,triplet 1A2 calculation (complete vale memory,2000,m file,2,diazo_sa2cas9_avtz_3a2.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,22,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,4,2} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,4,2} Commands initialized (810), CPU time= 0.00 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 1A2 calculation (com 64 bit serial version DATE: 08-Dec-21 TIME: 14:57:03 ********************************************************************************************************************************** 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_3a2.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) = -0.57847016 -1.34390172 _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) = -148.05707063 -147.94599269 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -148.00153166 _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) = 5.71699610 5.71699610 _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 * 0.11 0.01 REAL TIME * 0.18 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: 0.94 SEC SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 0.78 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 * 4.06 3.93 0.01 REAL TIME * 5.14 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=4 Number of states: 1 Number of CSFs: 1892 (2652 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: 7535 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 11 41 0 -148.00153166 -148.00153166 -0.00000000 0.00003847 0.00000000 0.00000002 0.52E-08 0.66 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.40E-08) Final energy: -148.00153166 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99866 2.1 2.00000 0.00000 3 1 s 0.99925 3.1 2.00000 0.00000 1 1 s 1.00054 4.1 2.00000 0.00000 1 2 s 0.28443 3 2 s 0.85742 3 4 s 0.26921 3 1 pz 0.27172 5.1 2.00000 0.00000 1 2 s -0.68815 1 1 pz 0.27418 3 2 s 0.32894 4 1 s -0.66157 4 3 s 0.31115 6.1 1.00000 0.00000 1 1 pz -0.31294 2 2 s -0.87145 3 1 pz 0.43491 7.1 1.00000 0.00000 1 1 pz 0.44978 2 1 pz -0.75989 3 1 pz 0.53949 8.1 1.00000 0.00000 1 2 s 0.52605 1 4 s -0.32106 1 1 pz 0.77113 2 2 s -1.32014 2 5 s -0.33713 2 3 pz -0.28238 3 2 s 0.46748 3 4 s 0.38920 3 1 pz -0.91726 9.1 1.00000 0.00000 1 2 s 0.52713 1 1 pz 0.73232 2 1 pz 1.68203 2 3 pz -0.45390 3 2 s -0.53901 3 4 s -0.36003 3 1 pz 0.83842 1.2 1.00000 0.00000 1 1 px 0.30523 2 1 px 0.69490 3 1 px 0.47055 2.2 1.00000 0.00000 1 1 px 0.70242 3 1 px -0.59892 3.2 1.00000 0.00000 1 1 px -0.65195 2 1 px 0.92333 3 1 px -0.78721 1.3 2.00000 0.00000 1 1 py 0.68626 4 1 s 0.86009 4 3 s -0.47838 2.3 1.00000 0.00000 2 1 py -0.70569 3 1 py -0.56993 3.3 1.00000 0.00000 2 1 py -0.71265 3 1 py 0.81739 CI Coefficients of symmetry 1 ============================= 2200 220 20 0.94771328 2200 202 20 -0.14105068 2200 220 02 -0.12919941 2200 022 20 -0.06560715 2200 2ab 20 0.06149115 2200 2ba 20 -0.06149115 2200 b2a ab 0.05311629 2200 a2b ba 0.05311629 Energy: -148.05707063 CI Coefficients of symmetry 4 ============================= 2200 2a0 2a 0.95387578 2200 aba 2a 0.12549727 2200 20a 2a -0.11444060 2200 0a2 2a -0.09632207 2200 baa 2a -0.07763247 2200 baa a2 0.07498292 2200 20a a2 -0.05531106 Energy: -147.94599269 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -148.057070628303 Nuclear energy 61.23094290 Kinetic energy 147.96656082 One electron energy -320.67950970 Two electron energy 111.39149617 Virial ratio 2.00061169 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.57847017 Dipole moment /Debye 0.00000000 0.00000000 -1.47032451 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -147.945992685444 Nuclear energy 61.23094290 Kinetic energy 148.40845855 One electron energy -321.12559526 Two electron energy 111.94865967 Virial ratio 1.99688383 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.34390172 Dipole moment /Debye 0.00000000 0.00000000 -3.41585747 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|DMZ|1.1> -0.578470166616 au = -1.470324505844 Debye !MCSCF expec <1.4|DMZ|1.4> -1.343901724086 au = -3.415857467514 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64865 2 1 s 0.99866 2.1 2.00000 -15.59292 3 1 s 0.99925 3.1 2.00000 -11.28025 1 1 s 1.00054 4.1 2.00000 -0.94104 1 2 s 0.28443 3 2 s 0.85742 3 4 s 0.26921 3 1 pz 0.27172 5.1 2.00000 -0.88887 1 2 s -0.68815 1 1 pz 0.27418 3 2 s 0.32894 4 1 s -0.66157 4 3 s 0.31115 6.1 1.98514 -1.16629 1 1 pz -0.28242 2 2 s -0.86985 3 1 pz 0.46709 7.1 1.97713 -0.89067 1 1 pz 0.46692 2 1 pz -0.75900 3 1 pz 0.51069 8.1 0.02408 0.69406 1 2 s 0.63497 1 4 s -0.31715 1 1 pz 0.92174 2 2 s -1.29652 2 5 s -0.38286 2 1 pz 0.29868 2 3 pz -0.38019 3 2 s 0.32868 3 4 s 0.29429 3 1 pz -0.69644 9.1 0.01469 1.26925 1 2 s 0.39013 1 1 pz 0.53273 2 1 pz 1.65707 2 3 pz -0.37531 3 2 s -0.63334 3 4 s -0.44078 3 1 pz 1.02981 1.2 1.95143 -0.60767 1 1 px 0.29097 2 1 px 0.68886 3 1 px 0.48936 2.2 1.45884 -0.23533 1 1 px 0.72252 3 1 px -0.57139 3.2 0.08928 0.28492 1 1 px -0.63631 2 1 px 0.92790 3 1 px -0.79616 1.3 2.00000 -0.64458 1 1 py 0.68626 4 1 s 0.86009 4 3 s -0.47838 2.3 1.95669 -0.57400 2 1 py -0.70852 3 1 py -0.56668 3.3 0.54272 0.06742 2 1 py -0.70984 3 1 py 0.81965 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 ============================= 2200 220 20 0.94461002 2200 202 20 -0.13823249 2200 220 02 -0.12854808 2200 2ab 20 0.08356213 2200 2ba 20 -0.08356213 2200 022 20 -0.06525910 2200 b2a ab 0.05413656 2200 a2b ba 0.05413656 Energy: -148.05707063 CI Coefficients of symmetry 4 ============================= 2200 2a0 2a 0.95561937 2200 aba 2a 0.12246503 2200 20a 2a -0.10040398 2200 0a2 2a -0.09713599 2200 baa a2 0.07587796 2200 baa 2a -0.06901088 2200 20a a2 -0.05398430 Energy: -147.94599269 ********************************************************************************************************************************** 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 * 5.13 1.08 3.93 0.01 REAL TIME * 6.36 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: 0.29 sec, npass= 1 Memory used: 0.83 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.05707063 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-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= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.40991728 Zeroth-order valence energy: -12.03393076 Zeroth-order total energy: -101.21290513 First-order energy: -46.84416550 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.30 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 1.03595958 -0.01078787 -148.06785850 -0.01078787 -0.37386845 0.36D-01 0.55D-01 1.90 2 1 1 1.09510309 -0.41018232 -148.46725295 -0.39939445 -0.00164860 0.54D-03 0.21D-03 4.36 3 1 1 1.09646071 -0.41309038 -148.47016101 -0.00290805 -0.00181462 0.19D-04 0.39D-05 6.86 4 1 1 1.09676229 -0.41325121 -148.47032183 -0.00016083 -0.00004023 0.80D-06 0.16D-06 9.37 5 1 1 1.09681995 -0.41327135 -148.47034198 -0.00002015 -0.00005275 0.45D-07 0.67D-08 11.84 6 1 1 1.09682865 -0.41327418 -148.47034481 -0.00000283 -0.00000163 0.30D-08 0.35D-09 14.28 7 1 1 1.09683124 -0.41327487 -148.47034550 -0.00000069 -0.00000219 0.23D-09 0.20D-10 16.70 8 1 1 1.09683158 -0.41327495 -148.47034558 -0.00000008 -0.00000007 0.20D-10 0.14D-11 19.14 Energies without level shift correction: 8 1 1 1.09683158 -0.38422547 -148.44129610 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00726626 0.00352364 Space S -0.12140848 0.03783079 Space P -0.25555073 0.05547715 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.7% S 19.1% 18.4% P 0.4% 50.1% 0.6% Initialization: 4.4% Other: 3.3% Total CPU: 19.1 seconds ===================================== gnormi= 1.00352364 gnorms= 0.03783079 gnormp= 0.05547715 gnorm= 1.09683158 ecorri= -0.00726626 ecorrs= -0.12140848 ecorrp= -0.25555073 ecorr= -0.41327495 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9446100 222200202220 -0.1382328 222200220202 -0.1285479 2222002/\220 0.1181753 222200/2\2/\ -0.0877822 2222002/\2/\ 0.0792163 222/\02/\220 0.0736497 222200022220 -0.0652588 222/0\/2\220 0.0542732 222/0\2202/\ 0.0528057 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 0.00352364 -0.00726624 0.39764352 Singles 0.03783079 -0.12140836 -0.26117508 Pairs 0.05547715 -0.25555070 -0.54974339 Total 1.09683158 -0.38422529 -0.41327495 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.05707063 Nuclear energy 61.23094290 Kinetic energy 148.27975565 One electron energy -320.52472321 Two electron energy 110.82343473 Virial quotient -1.00128534 Correlation energy -0.41327495 !RSPT2 STATE 1.1 Energy -148.470345575513 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.60925731 Dipole moment /Debye 0.00000000 0.00000000 -1.54857763 !RSPT expec <1.1|H|1.1> -148.448870718529 Correlation energy -0.42973872 !RSPT3 STATE 1.1 Energy -148.486809352158 ********************************************************************************************************************************** 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 * 69.03 63.89 1.08 3.93 0.01 REAL TIME * 71.98 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: 4 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 646 conf 1892 CSFs N elec internal: 18615 conf 78096 CSFs N-1 el internal: 21559 conf 172917 CSFs N-2 el internal: 12946 conf 190914 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.94599269 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 172917 Number of internal configurations: 19496 Number of singly external configurations: 7671753 Number of doubly external configurations: 531717 Total number of contracted configurations: 8222966 Total number of uncontracted configurations: 722033581 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.40991728 Zeroth-order valence energy: -11.29309181 Zeroth-order total energy: -100.47206619 First-order energy: -47.47392650 Diagonal Coupling coefficients finished. Storage: 6442827 words, CPU-Time: 0.45 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871487 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 1.04325551 -0.01297665 -147.95896934 -0.01297665 -0.38780305 0.43D-01 0.57D-01 2.18 2 1 1 1.10186367 -0.42294492 -148.36893760 -0.40996826 -0.00051696 0.66D-03 0.25D-03 6.33 3 1 1 1.10340673 -0.42616553 -148.37215821 -0.00322061 -0.00203154 0.26D-04 0.44D-05 10.38 4 1 1 1.10371023 -0.42633798 -148.37233067 -0.00017245 0.00000257 0.12D-05 0.25D-06 14.60 5 1 1 1.10378395 -0.42636367 -148.37235635 -0.00002568 -0.00006208 0.76D-07 0.10D-07 18.87 6 1 1 1.10379307 -0.42636654 -148.37235923 -0.00000287 -0.00000002 0.55D-08 0.71D-09 23.02 7 1 1 1.10379666 -0.42636765 -148.37236034 -0.00000111 -0.00000271 0.45D-09 0.43D-10 27.03 8 1 1 1.10379708 -0.42636775 -148.37236044 -0.00000010 -0.00000000 0.41D-10 0.36D-11 31.10 9 1 1 1.10379731 -0.42636781 -148.37236050 -0.00000006 -0.00000015 0.38D-11 0.27D-12 35.18 Energies without level shift correction: 9 1 1 1.10379731 -0.39522862 -148.34122131 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00606354 0.00301981 Space S -0.12928387 0.04405333 Space P -0.25988121 0.05672417 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 18.1% 33.3% P 0.3% 40.2% 0.3% Initialization: 1.8% Other: 3.2% Total CPU: 35.2 seconds ===================================== gnormi= 1.00301981 gnorms= 0.04405333 gnormp= 0.05672417 gnorm= 1.10379731 ecorri= -0.00606354 ecorrs= -0.12928387 ecorrp= -0.25988121 ecorr= -0.42636781 Reference coefficients greater than 0.0500000 ============================================= 2222002/022/ 0.9556194 222200/\/22/ 0.1353940 22220020/22/ -0.1004039 2222000/222/ -0.0971361 222200//\22/ -0.0625771 222200/\/2/2 -0.0622129 222200//\2/2 -0.0606552 22220020/2/2 -0.0539841 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00301981 -0.00606353 0.41328524 Singles 0.04405333 -0.12928386 -0.27893971 Pairs 0.05672417 -0.25988120 -0.56071335 Total 1.10379731 -0.39522859 -0.42636781 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.94599269 Nuclear energy 61.23094290 Kinetic energy 148.60240445 One electron energy -320.75298950 Two electron energy 111.14968610 Virial quotient -0.99845195 Correlation energy -0.42636781 !RSPT2 STATE 1.4 Energy -148.372360497955 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.28321587 Dipole moment /Debye 0.00000000 0.00000000 -3.26160941 !RSPT expec <1.4|H|1.4> -148.342983970304 Correlation energy -0.43819792 !RSPT3 STATE 1.4 Energy -148.384190605337 ********************************************************************************************************************************** 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 * 194.94 125.92 63.89 1.08 3.93 0.01 REAL TIME * 201.00 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.05707063 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-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= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.40991728 Zeroth-order valence energy: -8.13465476 Zeroth-order total energy: -97.31362913 First-order energy: -50.74344150 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.28 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 1.03410546 -0.01023164 -148.06730227 -0.01023164 -0.37123017 0.34D-01 0.55D-01 1.46 2 1 1 1.09270274 -0.40673564 -148.46380626 -0.39650400 -0.00170758 0.47D-03 0.20D-03 3.90 3 1 1 1.09394382 -0.40949371 -148.46656434 -0.00275807 -0.00172510 0.16D-04 0.36D-05 6.34 4 1 1 1.09423510 -0.40964582 -148.46671645 -0.00015211 -0.00004512 0.61D-06 0.14D-06 8.78 5 1 1 1.09428717 -0.40966397 -148.46673460 -0.00001815 -0.00004799 0.31D-07 0.58D-08 11.23 6 1 1 1.09429554 -0.40966667 -148.46673729 -0.00000270 -0.00000200 0.18D-08 0.29D-09 13.66 7 1 1 1.09429778 -0.40966726 -148.46673789 -0.00000059 -0.00000189 0.12D-09 0.16D-10 16.07 8 1 1 1.09429812 -0.40966734 -148.46673797 -0.00000008 -0.00000010 0.85D-11 0.10D-11 18.52 Energies without level shift correction: 8 1 1 1.09429812 -0.38137790 -148.43844853 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00705748 0.00326903 Space S -0.11955490 0.03603852 Space P -0.25476552 0.05499057 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.7% S 19.9% 19.1% P 0.4% 50.7% 0.5% Initialization: 2.3% Other: 3.4% Total CPU: 18.5 seconds ===================================== gnormi= 1.00326903 gnorms= 0.03603852 gnormp= 0.05499057 gnorm= 1.09429812 ecorri= -0.00705748 ecorrs= -0.11955490 ecorrp= -0.25476552 ecorr= -0.40966734 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9446100 222200202220 -0.1382328 222200220202 -0.1285479 2222002/\220 0.1181753 222200/2\2/\ -0.0877822 2222002/\2/\ 0.0792163 222/\02/\220 0.0736497 222200022220 -0.0652588 222/0\/2\220 0.0542732 222/0\2202/\ 0.0528057 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 0.00326903 -0.00705746 0.39450523 Singles 0.03603852 -0.11955480 -0.25684612 Pairs 0.05499057 -0.25476549 -0.54732645 Total 1.09429812 -0.38137775 -0.40966734 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.05707063 Nuclear energy 61.23094290 Kinetic energy 148.26575448 One electron energy -320.50865869 Two electron energy 110.81097782 Virial quotient -1.00135556 Correlation energy -0.40966734 !RSPT2 STATE 1.1 Energy -148.466737965346 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.60465054 Dipole moment /Debye 0.00000000 0.00000000 -1.53686838 !RSPT expec <1.1|H|1.1> -148.449752127265 Correlation energy -0.42971064 !RSPT3 STATE 1.1 Energy -148.486781265834 ********************************************************************************************************************************** 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 * 258.79 63.84 125.92 63.89 1.08 3.93 0.01 REAL TIME * 266.48 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: 4 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 646 conf 1892 CSFs N elec internal: 18615 conf 78096 CSFs N-1 el internal: 21559 conf 172917 CSFs N-2 el internal: 12946 conf 190914 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.94599269 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 172917 Number of internal configurations: 19496 Number of singly external configurations: 7671753 Number of doubly external configurations: 531717 Total number of contracted configurations: 8222966 Total number of uncontracted configurations: 722033581 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.40991728 Zeroth-order valence energy: -7.60122308 Zeroth-order total energy: -96.78019746 First-order energy: -51.16579523 Diagonal Coupling coefficients finished. Storage: 6442827 words, CPU-Time: 0.45 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871487 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 1.03664940 -0.01099482 -147.95698751 -0.01099482 -0.37953441 0.37D-01 0.55D-01 2.18 2 1 1 1.09388006 -0.41225663 -148.35824932 -0.40126181 -0.00068450 0.48D-03 0.22D-03 6.31 3 1 1 1.09512575 -0.41509021 -148.36108289 -0.00283358 -0.00180193 0.17D-04 0.34D-05 10.45 4 1 1 1.09540509 -0.41524099 -148.36123367 -0.00015078 -0.00000852 0.64D-06 0.17D-06 14.52 5 1 1 1.09546069 -0.41526032 -148.36125301 -0.00001934 -0.00005040 0.35D-07 0.62D-08 18.62 6 1 1 1.09546869 -0.41526293 -148.36125561 -0.00000260 -0.00000068 0.21D-08 0.36D-09 22.84 7 1 1 1.09547115 -0.41526358 -148.36125627 -0.00000065 -0.00000199 0.14D-09 0.20D-10 27.04 8 1 1 1.09547153 -0.41526367 -148.36125635 -0.00000008 -0.00000005 0.10D-10 0.13D-11 31.05 Energies without level shift correction: 8 1 1 1.09547153 -0.38662221 -148.33261489 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00562377 0.00250355 Space S -0.12360515 0.03780911 Space P -0.25739329 0.05515886 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 18.2% 33.0% P 0.3% 39.5% 0.3% Initialization: 2.1% Other: 3.3% Total CPU: 31.1 seconds ===================================== gnormi= 1.00250355 gnorms= 0.03780911 gnormp= 0.05515886 gnorm= 1.09547153 ecorri= -0.00562377 ecorrs= -0.12360515 ecorrp= -0.25739329 ecorr= -0.41526367 Reference coefficients greater than 0.0500000 ============================================= 2222002/022/ 0.9556194 222200/\/22/ 0.1353940 22220020/22/ -0.1004039 2222000/222/ -0.0971361 222200//\22/ -0.0625771 222200/\/2/2 -0.0622129 222200//\2/2 -0.0606552 22220020/2/2 -0.0539841 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00250355 -0.00562374 0.40318275 Singles 0.03780911 -0.12360504 -0.26552383 Pairs 0.05515886 -0.25739326 -0.55292258 Total 1.09547153 -0.38662204 -0.41526367 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.94599269 Nuclear energy 61.23094290 Kinetic energy 148.61236586 One electron energy -320.79638080 Two electron energy 111.20418155 Virial quotient -0.99831031 Correlation energy -0.41526367 !RSPT2 STATE 1.4 Energy -148.361256350941 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.29974843 Dipole moment /Debye 0.00000000 0.00000000 -3.30363100 !RSPT expec <1.4|H|1.4> -148.344279586355 Correlation energy -0.43631197 !RSPT3 STATE 1.4 Energy -148.382304659000 ********************************************************************************************************************************** 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 * 379.95 121.16 63.84 125.92 63.89 1.08 3.93 0.01 REAL TIME * 390.43 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -148.382304659000 RS3 RS3 RS3 RS3 MULTI -148.38230466 -148.48678127 -148.38419061 -148.48680935 -147.94599269 ********************************************************************************************************************************** Molpro calculation terminated