Working directory : /state/partition2/1192254/molpro.uUTGxO3HgD/ Global scratch directory : /state/partition2/1192254/molpro.uUTGxO3HgD/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192254/molpro.uUTGxO3HgD/ 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 ***,cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 1B2 calculation memory,2000,m file,2,cyclopropene_cas8_avtz_1b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 7 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -1.66820880 C 0.00000000 1.22523906 0.90681419 C 0.00000000 -1.22523906 0.90681419 H 1.72255446 0.00000000 -2.77881149 H -1.72255446 0.00000000 -2.77881149 H 0.00000000 2.97844519 1.92076771 H 0.00000000 -2.97844519 1.92076771} BASIS=AVTZ INT {MULTI occ,7,2,5,1 closed,4,1,2,0 wf,22,1,0 wf,22,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,3,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,3,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 1B2 calculation 64 bit serial version DATE: 08-Dec-21 TIME: 12:05:13 ********************************************************************************************************************************** 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 cyclopropene_cas8_avtz_1b2.wfu assigned. Implementation=df Size= 21.84 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) = 0.16483922 -0.15305845 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.20421601 _HOMO = 2.20000000 _EHOMO = -0.30521644 _LUMO = 1.40000000 _ELUMO = 0.32331136 _ENERGY(1:2) = -115.94667900 -115.67211119 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -115.80939509 _ENUC = 63.86106431 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 06-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 16:29:08 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 1.99171633 1.99171633 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.84357008 -0.84357008 _SYM_CATION = 2.00000000 _TRDMX = -0.00000000 _TRDMY = -0.98148655 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.84 500 610 700 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 * 0.19 SEC DISK USED * 33.32 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -1.668208800 2 C 6.00 0.000000000 1.225239060 0.906814190 3 C 6.00 0.000000000 -1.225239060 0.906814190 4 H 1.00 1.722554460 0.000000000 -2.778811490 5 H 1.00 -1.722554460 0.000000000 -2.778811490 6 H 1.00 0.000000000 2.978445190 1.920767710 7 H 1.00 0.000000000 -2.978445190 1.920767710 Bond lengths in Bohr (Angstrom) 1-2 2.851658141 1-3 2.851658141 1-4 2.049544389 1-5 2.049544389 2-3 2.450478120 ( 1.509032502) ( 1.509032502) ( 1.084572183) ( 1.084572183) ( 1.296737177) 2-6 2.025298367 3-7 2.025298367 ( 1.071741741) ( 1.071741741) Bond angles 1-2-3 64.55411256 1-2-6 145.48850474 1-3-2 64.55411256 1-3-7 145.48850474 2-1-3 50.89177488 2-1-4 119.29531035 2-1-5 119.29531035 2-3-7 149.95738270 3-1-4 119.29531035 3-1-5 119.29531035 3-2-6 149.95738270 4-1-5 114.37687323 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 309 NUMBER OF SYMMETRY AOS: 274 NUMBER OF CONTRACTIONS: 230 ( 81A1 + 50B1 + 64B2 + 35A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 2A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 16 ( 7A1 + 3B1 + 5B2 + 1A2 ) NUCLEAR REPULSION ENERGY 63.86106431 Eigenvalues of metric 1 0.275E-04 0.477E-04 0.641E-04 0.137E-03 0.602E-03 0.883E-03 0.949E-03 0.103E-02 2 0.922E-04 0.542E-03 0.715E-03 0.269E-02 0.352E-02 0.445E-02 0.610E-02 0.686E-02 3 0.134E-04 0.158E-04 0.911E-04 0.241E-03 0.428E-03 0.919E-03 0.114E-02 0.141E-02 4 0.530E-03 0.190E-02 0.413E-02 0.537E-02 0.838E-02 0.106E-01 0.119E-01 0.269E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 592.445 MB (compressed) written to integral file ( 64.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 89908141. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995515 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 115011345. AND WROTE 88425028. INTEGRALS IN 255 RECORDS. CPU TIME: 1.76 SEC, REAL TIME: 2.53 SEC SORT2 READ 88425028. AND WROTE 89908141. INTEGRALS IN 2260 RECORDS. CPU TIME: 1.53 SEC, REAL TIME: 1.97 SEC FILE SIZES: FILE 1: 623.7 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1693.3 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 490.16 500 700 610 900 950 970 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 21.84 500 610 700 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 * 7.76 7.64 0.01 REAL TIME * 10.56 SEC DISK USED * 1.60 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: 7 ( 4 1 2 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 480 (1268 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 444 (1232 determinants, 4900 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: 962 ( 19 closed/active, 462 closed/virtual, 0 active/active, 481 active/virtual ) Total number of variables: 3462 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 18 38 0 -115.80939509 -115.80939509 -0.00000000 0.00004676 0.00000000 0.00000001 0.15E-07 1.26 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.33E-08) Final energy: -115.80939509 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99727 2.1 2.00000 0.00000 1 1 s 0.99767 3.1 2.00000 0.00000 1 2 s 0.65230 1 1 pz -0.30138 4 1 s 0.66497 4 3 s -0.30530 6 1 s 0.26139 4.1 2.00000 0.00000 1 2 s 0.28991 2 2 s -0.56539 2 1 pz -0.25773 2 1 py -0.34631 4 1 s 0.26827 6 1 s -0.69762 6 3 s 0.33201 5.1 1.00000 0.00000 1 1 pz -0.33219 2 2 s -0.65108 2 4 s 0.34567 2 1 py 0.67419 6.1 1.00000 0.00000 1 2 s -0.25841 1 1 pz -0.42746 2 1 pz 0.67753 2 1 py -0.53593 7.1 1.00000 0.00000 1 2 s -0.84292 1 4 s -0.69590 1 5 s -0.38305 1 1 pz -1.01640 1 3 pz -0.55997 2 2 s 0.73571 2 4 s 1.04763 2 5 s 0.31565 2 1 pz -1.04961 4 3 s -0.51589 1.2 2.00000 0.00000 1 1 px 0.63950 2 1 px 0.25148 4 1 s 0.77887 4 3 s -0.42037 2.2 1.00000 0.00000 2 1 px 0.79998 4 1 s -0.43396 1.3 2.00000 0.00000 2 1 s 1.00057 2.3 2.00000 0.00000 2 2 s 0.62227 2 4 s 0.26496 2 1 py 0.39025 6 1 s 0.78539 6 3 s -0.36357 3.3 1.00000 0.00000 1 1 py 0.67966 2 2 s 0.34626 2 4 s 0.25859 2 1 pz -0.54362 2 3 py -0.26150 4.3 1.00000 0.00000 1 1 py 0.92363 2 5 s -0.25392 2 1 py -0.58822 2 1 pz 1.15454 5.3 1.00000 0.00000 1 1 py -0.53796 2 2 s 1.44553 2 1 py -1.45344 2 2 py -0.29288 2 2 d1- -0.26361 6 1 s -0.35140 6 2 s 0.47825 6 3 s 0.34233 1.4 1.00000 0.00000 2 1 px 0.79272 2 3 px 0.29900 2 4 px 0.72302 CI Coefficients of symmetry 1 ============================= 220 2 200 0 0.97144222 220 0 200 2 -0.11677567 220 2 020 0 -0.07758878 Energy: -115.94667900 CI Coefficients of symmetry 3 ============================= 220 a 200 b 0.67915079 220 b 200 a -0.67915079 2b0 2 2a0 0 0.11452159 2a0 2 2b0 0 -0.11452159 22b 2 a00 0 0.06294558 22a 2 b00 0 -0.06294558 220 a 020 b -0.05350918 220 b 020 a 0.05350918 2a0 0 2b0 2 -0.05296596 2b0 0 2a0 2 0.05296596 Energy: -115.67211119 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -115.946678995877 Nuclear energy 63.86106431 Kinetic energy 115.97888871 One electron energy -281.70985262 Two electron energy 101.90210932 Virial ratio 1.99972228 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.16483921 Dipole moment /Debye 0.00000000 0.00000000 0.41897949 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -115.672111189856 Nuclear energy 63.86106431 Kinetic energy 115.89653419 One electron energy -280.46802231 Two electron energy 100.93484681 Virial ratio 1.99806359 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.15305845 Dipole moment /Debye 0.00000000 0.00000000 -0.38903577 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> 0.164839214209 au = 0.418979491359 Debye !MCSCF expec <1.3|DMZ|1.3> -0.153058449307 au = -0.389035773719 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.981486551874 au = -2.494689981712 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.24479 2 1 s 0.99727 2.1 2.00000 -11.23961 1 1 s 0.99767 3.1 2.00000 -0.86199 1 2 s 0.65230 1 1 pz -0.30138 4 1 s 0.66497 4 3 s -0.30530 6 1 s 0.26139 4.1 2.00000 -0.78224 1 2 s 0.28991 2 2 s -0.56539 2 1 pz -0.25773 2 1 py -0.34631 4 1 s 0.26827 6 1 s -0.69762 6 3 s 0.33201 5.1 1.98492 -1.01130 1 1 pz -0.37718 2 2 s -0.63798 2 4 s 0.33921 2 1 pz 0.25284 2 1 py 0.61001 6.1 1.96047 -0.52616 1 1 pz -0.38937 2 1 pz 0.65165 2 1 py -0.60791 7.1 0.02463 0.67563 1 2 s -0.84267 1 4 s -0.69592 1 5 s -0.38322 1 1 pz -1.01601 1 3 pz -0.55988 2 2 s 0.73498 2 4 s 1.04799 2 5 s 0.31579 2 1 pz -1.05054 4 3 s -0.51576 1.2 2.00000 -0.60468 1 1 px 0.63950 2 1 px 0.25148 4 1 s 0.77887 4 3 s -0.42037 2.2 1.49327 -0.29195 2 1 px 0.79998 4 1 s -0.43396 1.3 2.00000 -11.24346 2 1 s 1.00057 2.3 2.00000 -0.73950 2 2 s 0.62227 2 4 s 0.26496 2 1 py 0.39025 6 1 s 0.78539 6 3 s -0.36357 3.3 1.96470 -0.45525 1 1 py 0.68171 2 2 s 0.34440 2 4 s 0.25872 2 1 pz -0.54192 2 3 py -0.26185 4.3 0.04661 0.47228 1 1 py 0.99445 2 2 s -0.32697 2 1 py -0.35685 2 1 pz 1.13196 5.3 0.01834 0.90089 1 1 py -0.38831 2 2 s 1.41240 2 1 py -1.52680 2 2 py -0.30365 2 2 d1- -0.27350 6 1 s -0.33864 6 2 s 0.47524 6 3 s 0.34646 1.4 0.50706 0.07144 2 1 px 0.79272 2 3 px 0.29900 2 4 px 0.72302 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 2 200 0 0.97142370 220 0 200 2 -0.11678085 220 2 020 0 -0.08555427 Energy: -115.94667900 CI Coefficients of symmetry 3 ============================= 220 a 200 b 0.67915013 220 b 200 a -0.67915013 2b0 2 2a0 0 0.10894719 2a0 2 2b0 0 -0.10894719 22a 2 b00 0 -0.06295430 22b 2 a00 0 0.06295430 220 a 020 b -0.05929532 220 b 020 a 0.05929532 Energy: -115.67211119 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 9.80 2.03 7.64 0.01 REAL TIME * 12.88 SEC DISK USED * 1.60 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) 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: 311 conf 480 CSFs N elec internal: 13011 conf 32004 CSFs N-1 el internal: 14764 conf 60528 CSFs N-2 el internal: 7622 conf 46336 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 ( 2 0 1 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.68 sec, npass= 1 Memory used: 1.23 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -115.94667900 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 60528 Number of internal configurations: 8172 Number of singly external configurations: 3269786 Number of doubly external configurations: 845465 Total number of contracted configurations: 4123423 Total number of uncontracted configurations: 272976812 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85541079 Zeroth-order valence energy: -10.25640855 Zeroth-order total energy: -73.25075503 First-order energy: -42.69592397 Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.14 seconds. Energy denominators for pairs finished in 0 passes. Storage: 646728 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 1.03475351 -0.01042605 -115.95710505 -0.01042605 -0.37220924 0.35D-01 0.69D-01 1.85 2 1 1 1.10679103 -0.40914584 -116.35582483 -0.39871978 -0.00060883 0.37D-03 0.34D-03 3.74 3 1 1 1.10719417 -0.41149433 -116.35817333 -0.00234850 -0.00147657 0.13D-04 0.46D-05 5.61 4 1 1 1.10753319 -0.41164802 -116.35832701 -0.00015368 0.00000697 0.30D-06 0.24D-06 7.51 5 1 1 1.10758577 -0.41166547 -116.35834447 -0.00001746 -0.00003568 0.15D-07 0.63D-08 9.39 6 1 1 1.10759358 -0.41166793 -116.35834693 -0.00000246 0.00000022 0.53D-09 0.38D-09 11.27 7 1 1 1.10759554 -0.41166847 -116.35834746 -0.00000053 -0.00000113 0.31D-10 0.14D-10 13.15 8 1 1 1.10759580 -0.41166852 -116.35834751 -0.00000005 0.00000001 0.14D-11 0.94D-12 15.04 Energies without level shift correction: 8 1 1 1.10759580 -0.37938978 -116.32606877 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00718187 0.00329286 Space S -0.09982121 0.03530567 Space P -0.27238669 0.06899727 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 16.9% 12.8% P 0.3% 54.6% 1.1% Initialization: 8.0% Other: 3.6% Total CPU: 15.0 seconds ===================================== gnormi= 1.00329286 gnorms= 0.03530567 gnormp= 0.06899727 gnorm= 1.10759580 ecorri= -0.00718187 ecorrs= -0.09982121 ecorrp= -0.27238669 ecorr= -0.41166852 Reference coefficients greater than 0.0500000 ============================================= 222202222000 0.9714237 222202022002 -0.1167810 222202220200 -0.0855543 222//222\\00 -0.0569277 222/\222/\00 -0.0532802 222/02\22/0\ 0.0501652 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 0.00329286 -0.00718186 0.39608262 Singles 0.03530567 -0.09982118 -0.21662810 Pairs 0.06899727 -0.27238666 -0.59112304 Total 1.10759580 -0.37938970 -0.41166852 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.94667900 Nuclear energy 63.86106431 Kinetic energy 116.16394518 One electron energy -281.34539302 Two electron energy 101.12598120 Virial quotient -1.00167352 Correlation energy -0.41166852 !RSPT2 STATE 1.1 Energy -116.358347512523 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.16693462 Dipole moment /Debye 0.00000000 0.00000000 0.42430549 !RSPT expec <1.1|H|1.1> -116.335821580540 Correlation energy -0.43101271 !RSPT3 STATE 1.1 Energy -116.377691706516 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 54.65 44.85 2.03 7.64 0.01 REAL TIME * 59.56 SEC DISK USED * 1.60 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) 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: 3 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 292 conf 444 CSFs N elec internal: 13011 conf 32004 CSFs N-1 el internal: 14584 conf 60240 CSFs N-2 el internal: 7360 conf 45872 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) 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 -115.67211119 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 60240 Number of internal configurations: 8040 Number of singly external configurations: 3254032 Number of doubly external configurations: 845465 Total number of contracted configurations: 4107537 Total number of uncontracted configurations: 270225739 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85541079 Zeroth-order valence energy: -10.36245746 Zeroth-order total energy: -73.35680394 First-order energy: -42.31530725 Diagonal Coupling coefficients finished. Storage: 3016539 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 645813 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 1.04997105 -0.01499131 -115.68710250 -0.01499131 -0.39022836 0.50D-01 0.73D-01 0.88 2 1 1 1.13164658 -0.44439583 -116.11650702 -0.42940451 -0.00260373 0.55D-03 0.35D-03 2.72 3 1 1 1.13531167 -0.44808801 -116.12019920 -0.00369218 -0.00163445 0.19D-04 0.61D-05 4.58 4 1 1 1.13577293 -0.44829276 -116.12040395 -0.00020476 -0.00005857 0.54D-06 0.39D-06 6.42 5 1 1 1.13587248 -0.44832516 -116.12043635 -0.00003240 -0.00004201 0.33D-07 0.15D-07 8.24 6 1 1 1.13588873 -0.44833022 -116.12044141 -0.00000506 -0.00000260 0.15D-08 0.14D-08 10.08 7 1 1 1.13589312 -0.44833148 -116.12044267 -0.00000125 -0.00000151 0.14D-09 0.71D-10 11.90 8 1 1 1.13589393 -0.44833169 -116.12044288 -0.00000022 -0.00000014 0.73D-11 0.84D-11 13.73 9 1 1 1.13589417 -0.44833176 -116.12044295 -0.00000007 -0.00000007 0.86D-12 0.46D-12 15.57 Energies without level shift correction: 9 1 1 1.13589417 -0.40756351 -116.07967470 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01114239 0.00689107 Space S -0.11827839 0.05332580 Space P -0.27814273 0.07567731 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 18.3% 13.9% P 0.3% 58.3% 1.0% Initialization: 1.5% Other: 4.0% Total CPU: 15.6 seconds ===================================== gnormi= 1.00689107 gnorms= 0.05332580 gnormp= 0.07567731 gnorm= 1.13589417 ecorri= -0.01114239 ecorrs= -0.11827839 ecorrp= -0.27814273 ecorr= -0.44833176 Reference coefficients greater than 0.0500000 ============================================= 222202/2200\ 0.9604633 222/02222\00 -0.1540746 2222/222\000 -0.0890308 222202/2020\ -0.0838562 222/02022\02 -0.0676282 222/022220\0 -0.0610916 222/020220\2 -0.0504407 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 222202\22000 2.4 0.0541599 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00689107 -0.01114239 0.42381782 Singles 0.05332580 -0.11827838 -0.26021935 Pairs 0.07567731 -0.27814271 -0.61193023 Total 1.13589417 -0.40756348 -0.44833176 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.67211119 Nuclear energy 63.86106431 Kinetic energy 116.14702101 One electron energy -280.22683246 Two electron energy 100.24532520 Virial quotient -0.99977117 Correlation energy -0.44833176 !RSPT2 STATE 1.3 Energy -116.120442951022 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.19679242 Dipole moment /Debye 0.00000000 0.00000000 -0.50019643 !RSPT expec <1.3|H|1.3> -116.071012173245 Correlation energy -0.45310932 !RSPT3 STATE 1.3 Energy -116.125220505534 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 99.01 44.36 44.85 2.03 7.64 0.01 REAL TIME * 105.66 SEC DISK USED * 1.60 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: 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: 311 conf 480 CSFs N elec internal: 13011 conf 32004 CSFs N-1 el internal: 14764 conf 60528 CSFs N-2 el internal: 7622 conf 46336 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 ( 2 0 1 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -115.94667900 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 60528 Number of internal configurations: 8172 Number of singly external configurations: 3269786 Number of doubly external configurations: 845465 Total number of contracted configurations: 4123423 Total number of uncontracted configurations: 272976812 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85541079 Zeroth-order valence energy: -6.31310673 Zeroth-order total energy: -69.30745321 First-order energy: -46.63922579 Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 646728 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 1.03356204 -0.01006861 -115.95674761 -0.01006861 -0.37047121 0.34D-01 0.69D-01 0.78 2 1 1 1.10517432 -0.40694035 -116.35361934 -0.39687173 -0.00064660 0.35D-03 0.33D-03 2.44 3 1 1 1.10556990 -0.40923156 -116.35591055 -0.00229121 -0.00144028 0.12D-04 0.44D-05 4.11 4 1 1 1.10589843 -0.40938016 -116.35605915 -0.00014860 0.00000572 0.28D-06 0.23D-06 5.78 5 1 1 1.10594901 -0.40939692 -116.35607592 -0.00001677 -0.00003427 0.14D-07 0.59D-08 7.45 6 1 1 1.10595653 -0.40939929 -116.35607829 -0.00000237 0.00000018 0.48D-09 0.34D-09 9.10 7 1 1 1.10595838 -0.40939979 -116.35607879 -0.00000050 -0.00000107 0.27D-10 0.13D-10 10.76 8 1 1 1.10595863 -0.40939984 -116.35607884 -0.00000005 0.00000000 0.12D-11 0.81D-12 12.43 Energies without level shift correction: 8 1 1 1.10595863 -0.37761225 -116.32429125 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00707691 0.00317721 Space S -0.09873919 0.03420003 Space P -0.27179615 0.06858139 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 19.7% 14.4% P 0.3% 56.3% 1.0% Initialization: 1.8% Other: 3.9% Total CPU: 12.4 seconds ===================================== gnormi= 1.00317721 gnorms= 0.03420003 gnormp= 0.06858139 gnorm= 1.10595863 ecorri= -0.00707691 ecorrs= -0.09873919 ecorrp= -0.27179615 ecorr= -0.40939984 Reference coefficients greater than 0.0500000 ============================================= 222202222000 0.9714237 222202022002 -0.1167810 222202220200 -0.0855543 222//222\\00 -0.0569277 222/\222/\00 -0.0532802 222/02\22/0\ 0.0501652 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 0.00317721 -0.00707690 0.39405447 Singles 0.03420003 -0.09873915 -0.21410217 Pairs 0.06858139 -0.27179612 -0.58935214 Total 1.10595863 -0.37761218 -0.40939984 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.94667900 Nuclear energy 63.86106431 Kinetic energy 116.17194340 One electron energy -281.37393836 Two electron energy 101.15679521 Virial quotient -1.00158502 Correlation energy -0.40939984 !RSPT2 STATE 1.1 Energy -116.356078837906 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.16905889 Dipole moment /Debye 0.00000000 0.00000000 0.42970483 !RSPT expec <1.1|H|1.1> -116.336256218587 Correlation energy -0.43085631 !RSPT3 STATE 1.1 Energy -116.377535302713 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 140.54 41.53 44.36 44.85 2.03 7.64 0.01 REAL TIME * 148.59 SEC DISK USED * 1.60 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: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 292 conf 444 CSFs N elec internal: 13011 conf 32004 CSFs N-1 el internal: 14584 conf 60240 CSFs N-2 el internal: 7360 conf 45872 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) 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 -115.67211119 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 60240 Number of internal configurations: 8040 Number of singly external configurations: 3254032 Number of doubly external configurations: 845465 Total number of contracted configurations: 4107537 Total number of uncontracted configurations: 270225739 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85541079 Zeroth-order valence energy: -6.66386382 Zeroth-order total energy: -69.65821030 First-order energy: -46.01390089 Diagonal Coupling coefficients finished. Storage: 3016539 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 645813 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 1.03952652 -0.01185796 -115.68396915 -0.01185796 -0.37929245 0.40D-01 0.70D-01 0.76 2 1 1 1.11547001 -0.42730955 -116.09942074 -0.41545160 -0.00237089 0.40D-03 0.30D-03 2.39 3 1 1 1.11846008 -0.43048908 -116.10260027 -0.00317953 -0.00143756 0.13D-04 0.47D-05 4.02 4 1 1 1.11884081 -0.43065684 -116.10276803 -0.00016776 -0.00004909 0.33D-06 0.24D-06 5.76 5 1 1 1.11891241 -0.43068012 -116.10279131 -0.00002327 -0.00003374 0.16D-07 0.76D-08 7.49 6 1 1 1.11892385 -0.43068368 -116.10279487 -0.00000356 -0.00000192 0.62D-09 0.46D-09 9.21 7 1 1 1.11892653 -0.43068442 -116.10279561 -0.00000074 -0.00000106 0.37D-10 0.19D-10 10.93 8 1 1 1.11892700 -0.43068454 -116.10279573 -0.00000011 -0.00000009 0.18D-11 0.14D-11 12.64 Energies without level shift correction: 8 1 1 1.11892700 -0.39500644 -116.06711763 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01005367 0.00514829 Space S -0.11112817 0.04199236 Space P -0.27382460 0.07178634 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 19.8% 14.2% P 0.2% 56.7% 1.2% Initialization: 1.7% Other: 3.6% Total CPU: 12.6 seconds ===================================== gnormi= 1.00514829 gnorms= 0.04199236 gnormp= 0.07178634 gnorm= 1.11892700 ecorri= -0.01005367 ecorrs= -0.11112817 ecorrp= -0.27382460 ecorr= -0.43068454 Reference coefficients greater than 0.0500000 ============================================= 222202/2200\ 0.9604633 222/02222\00 -0.1540746 2222/222\000 -0.0890308 222202/2020\ -0.0838562 222/02022\02 -0.0676282 222/022220\0 -0.0610916 222/020220\2 -0.0504407 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00514829 -0.01005366 0.40876096 Singles 0.04199236 -0.11112813 -0.24233112 Pairs 0.07178634 -0.27382456 -0.59711438 Total 1.11892700 -0.39500635 -0.43068454 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.67211119 Nuclear energy 63.86106431 Kinetic energy 116.16045017 One electron energy -280.29852818 Two electron energy 100.33466814 Virial quotient -0.99950367 Correlation energy -0.43068454 !RSPT2 STATE 1.3 Energy -116.102795726631 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.18065087 Dipole moment /Debye 0.00000000 0.00000000 -0.45916871 !RSPT expec <1.3|H|1.3> -116.074066048277 Correlation energy -0.44975817 !RSPT3 STATE 1.3 Energy -116.121869361674 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 181.57 41.02 41.53 44.36 44.85 2.03 7.64 0.01 REAL TIME * 190.96 SEC DISK USED * 1.60 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -116.121869361674 RS3 RS3 RS3 RS3 MULTI -116.12186936 -116.37753530 -116.12522051 -116.37769171 -115.67211119 ********************************************************************************************************************************** Molpro calculation terminated