Working directory : /state/partition1/1198725/molpro.kx2HDfzen7/ Global scratch directory : /state/partition1/1198725/molpro.kx2HDfzen7/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198725/molpro.kx2HDfzen7/ id : irsamc Nodes nprocs compute-15-2.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 ***,propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap and triplet 1As calculation memory,2000,m file,2,propyn_sa2cas7_avtz_3as.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C -0.78051115 0.00000000 -1.38900384 C -0.17873562 0.00000000 1.27825868 C 0.23763714 0.00000000 3.52644798 O 0.80143996 0.00000000 -3.04628328 H -2.80713069 0.00000000 -1.82768750 H 0.64026209 0.00000000 5.48853193} BASIS=AVTZ INT {MULTI occ,13,4 closed,10,0 wf,28,1,0 wf,28,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,2,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,2,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap and triplet 1As calculation 64 bit serial version DATE: 09-Feb-22 TIME: 10:39:58 ********************************************************************************************************************************** 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 propyn_sa2cas7_avtz_3as.wfu assigned. Implementation=df Size= 23.52 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 28.00000000 _PROGRAM = MULTI _DMX(1:2) = -0.58608415 -0.32065201 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.80929709 0.13463924 _DMX_SCF = -0.67487614 _DMY_SCF = 0.00000000 _DMZ_SCF = 1.04000630 _HOMO = 2.20000000 _EHOMO = -0.42076703 _LUMO = 3.20000000 _ELUMO = 0.07875847 _ENERGY(1:2) = -189.70756416 -189.57818098 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 88.88682942 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PROPYNAL/molpro.xml _PGROUP = Cs _TIME = 10:11:50 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = 0.84114705 0.84114705 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 0.21695631 0.21695631 _DMX_NUC(1:2) = -0.08500670 -0.08500670 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.21520489 -0.21520489 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.38 SEC DISK USED * 35.00 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.780511150 0.000000000 -1.389003840 2 C 6.00 -0.178735620 0.000000000 1.278258680 3 C 6.00 0.237637140 0.000000000 3.526447980 4 O 8.00 0.801439960 0.000000000 -3.046283280 5 H 1.00 -2.807130690 0.000000000 -1.827687500 6 H 1.00 0.640262090 0.000000000 5.488531930 Bond lengths in Bohr (Angstrom) 1-2 2.734304873 1-4 2.291101145 1-5 2.073554946 2-3 2.286421091 3-6 2.002967867 ( 1.446931827) ( 1.212398514) ( 1.097278023) ( 1.209921936) ( 1.059924950) Bond angles 1-2-3 177.77855684 2-1-4 123.61823318 2-1-5 114.92779555 2-3-6 178.89622535 4-1-5 121.45397127 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 152A' + 78A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" ) NUMBER OF VALENCE ORBITALS: 18 ( 14A' + 4A" ) NUCLEAR REPULSION ENERGY 88.88682942 Eigenvalues of metric 1 0.715E-05 0.104E-04 0.285E-04 0.346E-04 0.882E-04 0.113E-03 0.243E-03 0.321E-03 2 0.368E-03 0.851E-03 0.293E-02 0.352E-02 0.512E-02 0.597E-02 0.611E-02 0.735E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 918.553 MB (compressed) written to integral file ( 55.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 179836431. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 206630301. AND WROTE 171912946. INTEGRALS IN 499 RECORDS. CPU TIME: 1.51 SEC, REAL TIME: 2.20 SEC SORT2 READ 171912946. AND WROTE 179836431. INTEGRALS IN 3504 RECORDS. CPU TIME: 1.62 SEC, REAL TIME: 2.06 SEC FILE SIZES: FILE 1: 950.1 MBYTE, FILE 4: 2093.0 MBYTE, TOTAL: 3043.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 816.22 500 700 610 900 950 970 1000 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 10 23.52 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 10.40 10.28 0.01 REAL TIME * 12.53 SEC DISK USED * 2.86 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 10 ( 10 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 254 (617 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 300 (372 determinants, 735 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 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: 2133 ( 30 closed/active, 1390 closed/virtual, 0 active/active, 713 active/virtual ) Total number of variables: 3122 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 25 0 -189.64287257 -189.64287257 -0.00000000 0.00002322 0.00000000 0.00000000 0.87E-08 10.49 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.23E-08) Final energy: -189.64287257 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99831 2.1 2.00000 0.00000 1 1 s 1.00050 3.1 2.00000 0.00000 2 1 s 0.97275 4.1 2.00000 0.00000 3 1 s 0.97323 5.1 2.00000 0.00000 1 2 s 0.41243 4 2 s 0.82382 6.1 2.00000 0.00000 2 2 s 0.69852 2 4 s -0.35105 2 5 s -0.25945 3 2 s 0.59505 7.1 2.00000 0.00000 1 2 s -0.59799 2 1 pz 0.42400 2 3 pz -0.36468 3 2 s 0.43714 3 4 s 0.27566 4 2 s 0.33854 5 1 s -0.32834 8.1 2.00000 0.00000 1 1 pz 0.33464 2 2 s 0.37340 3 2 s -0.33573 3 4 s -0.33032 3 1 pz -0.41093 4 1 px 0.30831 5 1 s -0.27868 6 1 s -0.56894 6 3 s 0.31641 9.1 2.00000 0.00000 1 1 px 0.34411 1 1 pz -0.36698 2 1 pz 0.30904 3 1 pz -0.36802 4 1 px -0.43949 4 1 pz 0.46790 6 1 s -0.36042 10.1 2.00000 0.00000 1 1 px 0.52411 1 1 pz 0.27596 2 1 pz -0.40546 3 1 pz 0.37667 4 1 pz 0.25396 5 1 s -0.57664 6 1 s 0.33797 11.1 1.00000 0.00000 2 1 px 0.62557 3 1 px 0.61419 12.1 1.00000 0.00000 4 1 px 0.68069 4 1 pz 0.63696 5 1 s 0.27259 13.1 1.00000 0.00000 2 1 px -0.92695 3 1 px 0.92973 1.2 1.00000 0.00000 1 1 py 0.37707 2 1 py 0.53058 3 1 py 0.46137 4 1 py 0.35674 2.2 1.00000 0.00000 1 1 py -0.33332 2 1 py 0.34293 3 1 py 0.40036 4 1 py -0.67727 3.2 1.00000 0.00000 1 1 py -0.76475 3 1 py 0.34613 4 1 py 0.62447 4.2 1.00000 0.00000 1 1 py 0.41675 2 1 py -0.97548 3 1 py 0.88427 CI Coefficients of symmetry 1 ============================= 220 2200 0.93082069 220 2020 -0.15824700 022 2200 -0.12742953 220 2ab0 0.11529841 220 2ba0 -0.11529841 220 0220 -0.06759513 220 0202 -0.06577180 220 ab20 -0.06513965 220 ba20 0.06513965 a2b b20a 0.05506510 b2a a20b 0.05506510 220 abba -0.05237253 220 baab -0.05237253 Energy: -189.70756416 CI Coefficients of symmetry 2 ============================= 2a0 22a0 0.94717295 2a0 2a20 0.17332638 0a2 22a0 -0.13062885 2a0 a2ba -0.07169639 2a0 02a2 -0.07018461 2a0 a220 -0.06703242 baa a2ab 0.05886563 aab b2aa 0.05610327 Energy: -189.57818098 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -189.707564158097 Nuclear energy 88.88682942 Kinetic energy 189.60485502 One electron energy -433.34521610 Two electron energy 154.75082252 Virial ratio 2.00054170 !MCSCF STATE 1.1 Dipole moment -0.58608415 0.00000000 0.80929710 Dipole moment /Debye -1.48957976 0.00000000 2.05689333 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -189.578180984465 Nuclear energy 88.88682942 Kinetic energy 189.62963924 One electron energy -432.96073696 Two electron energy 154.49572656 Virial ratio 1.99972864 !MCSCF STATE 1.2 Dipole moment -0.32065201 0.00000000 0.13463925 Dipole moment /Debye -0.81496273 0.00000000 0.34219642 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMX|1.1> -0.586084152363 au = -1.489579759963 Debye !MCSCF expec <1.2|DMX|1.2> -0.320652006740 au = -0.814962727290 Debye !MCSCF expec <1.1|DMZ|1.1> 0.809297101420 au = 2.056893327027 Debye !MCSCF expec <1.2|DMZ|1.2> 0.134639246581 au = 0.342196416324 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.63210 4 1 s 0.99831 2.1 2.00000 -11.31958 1 1 s 1.00050 3.1 2.00000 -11.23611 2 1 s 0.97275 4.1 2.00000 -11.22813 3 1 s 0.97323 5.1 2.00000 -1.44235 1 2 s 0.41243 4 2 s 0.82382 6.1 2.00000 -1.04608 2 2 s 0.69852 2 4 s -0.35105 2 5 s -0.25945 3 2 s 0.59505 7.1 2.00000 -0.90098 1 2 s -0.59799 2 1 pz 0.42400 2 3 pz -0.36468 3 2 s 0.43714 3 4 s 0.27566 4 2 s 0.33854 5 1 s -0.32834 8.1 2.00000 -0.73975 1 1 pz 0.33464 2 2 s 0.37340 3 2 s -0.33573 3 4 s -0.33032 3 1 pz -0.41093 4 1 px 0.30831 5 1 s -0.27868 6 1 s -0.56894 6 3 s 0.31641 9.1 2.00000 -0.68769 1 1 px 0.34411 1 1 pz -0.36698 2 1 pz 0.30904 3 1 pz -0.36802 4 1 px -0.43949 4 1 pz 0.46790 6 1 s -0.36042 10.1 2.00000 -0.67635 1 1 px 0.52411 1 1 pz 0.27596 2 1 pz -0.40546 3 1 pz 0.37667 4 1 pz 0.25396 5 1 s -0.57664 6 1 s 0.33797 11.1 1.87763 -0.41130 2 1 px 0.58060 3 1 px 0.54791 4 1 px 0.30250 12.1 1.55951 -0.38560 2 3 pz -0.25966 3 1 px -0.28262 4 1 px 0.61218 4 1 pz 0.59530 13.1 0.06254 0.29314 2 1 px -0.92657 3 1 px 0.92997 1.2 1.92938 -0.58823 1 1 py 0.47289 4 1 py 0.74055 2.2 1.92487 -0.40859 2 1 py 0.61272 3 1 py 0.58860 4 1 py -0.29495 3.2 0.58388 -0.00331 1 1 py -0.73469 3 1 py 0.46006 4 1 py 0.55984 4.2 0.06220 0.36556 1 1 py 0.49702 2 1 py -0.96461 3 1 py 0.84195 4 1 py -0.26240 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 2200 0.91354711 220 0220 -0.15391642 220 b2a0 0.14886227 220 a2b0 -0.14886227 220 2ab0 0.10230405 220 2ba0 -0.10230405 022 2200 -0.10181570 220 2002 -0.08572954 b2a 2a0b 0.06144369 a2b 2b0a 0.06144369 220 2020 -0.05706908 220 20ba 0.05543237 220 20ab -0.05543237 Energy: -189.70756416 CI Coefficients of symmetry 2 ============================= 2a0 22a0 0.88064558 a20 22a0 0.35355974 0a2 22a0 -0.11884504 2a0 a220 -0.11040966 2a0 220a -0.09747690 2a0 20a2 -0.08548994 2a0 2aba -0.07150334 aab 2baa 0.07130544 a20 220a -0.06247280 baa 2aab 0.05638287 a02 22a0 -0.05619566 a20 a220 -0.05469166 Energy: -189.57818098 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 25.96 15.56 10.28 0.01 REAL TIME * 28.37 SEC DISK USED * 2.86 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 185 conf 254 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6600 conf 37750 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.37 sec, npass= 1 Memory used: 2.86 MW Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.70756416 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5420 Number of singly external configurations: 3002988 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4953039 Total number of uncontracted configurations: 456820436 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04361907 Zeroth-order valence energy: -14.51001507 Zeroth-order total energy: -125.66680473 First-order energy: -64.04075943 Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04408854 -0.01322656 -189.72079072 -0.01322656 -0.54655950 0.44D-01 0.94D-01 2.59 2 1 1 1.13844565 -0.58827514 -190.29583930 -0.57504858 0.00115012 0.36D-03 0.17D-03 4.91 3 1 1 1.13832768 -0.58945996 -190.29702412 -0.00118482 -0.00088730 0.71D-05 0.13D-05 7.23 4 1 1 1.13847884 -0.58952115 -190.29708531 -0.00006119 0.00002412 0.18D-06 0.32D-07 9.54 5 1 1 1.13848530 -0.58952340 -190.29708756 -0.00000225 -0.00001246 0.62D-08 0.73D-09 11.85 6 1 1 1.13848688 -0.58952388 -190.29708804 -0.00000048 0.00000070 0.26D-09 0.25D-10 14.17 7 1 1 1.13848706 -0.58952393 -190.29708809 -0.00000005 -0.00000027 0.12D-10 0.98D-12 16.49 Energies without level shift correction: 7 1 1 1.13848706 -0.54797782 -190.25554197 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00439911 0.00204028 Space S -0.11934020 0.04299801 Space P -0.42423851 0.09344877 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 10.1% 6.5% P 0.3% 64.3% 2.6% Initialization: 13.0% Other: 1.8% Total CPU: 16.5 seconds ===================================== gnormi= 1.00204028 gnorms= 0.04299801 gnormp= 0.09344877 gnorm= 1.13848706 ecorri= -0.00439911 ecorrs= -0.11934020 ecorrp= -0.42423851 ecorr= -0.58952393 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9135471 222222220/2\0 -0.2105229 2222222200220 -0.1539169 2222222202/\0 0.1446799 222222/2\2/0\ -0.1025368 2222220222200 -0.1018156 2222222202002 -0.0857296 22222222020/\ -0.0783929 22222222002/\ 0.0697363 222222/\22200 -0.0691145 222222/2\2/\0 -0.0585325 222222220/\20 -0.0580262 2222222202020 -0.0570687 222222220/20\ 0.0527291 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 0.00204028 -0.00439911 0.58005867 Singles 0.04299801 -0.11934022 -0.25677648 Pairs 0.09344877 -0.42423851 -0.91280613 Total 1.13848706 -0.54797783 -0.58952393 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.70756416 Nuclear energy 88.88682942 Kinetic energy 189.91317614 One electron energy -432.97309725 Two electron energy 153.78917974 Virial quotient -1.00202151 Correlation energy -0.58952393 !RSPT2 STATE 1.1 Energy -190.297088090877 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.54738432 0.00000000 0.76974581 Dipole moment /Debye -1.39122104 0.00000000 1.95637054 !RSPT expec <1.1|H|1.1> -190.240155844271 Correlation energy -0.60634877 !RSPT3 STATE 1.1 Energy -190.313912928273 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 74.66 48.70 15.56 10.28 0.01 REAL TIME * 77.89 SEC DISK USED * 2.86 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: 2 Triplet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 172 conf 300 CSFs N elec internal: 5173 conf 15897 CSFs N-1 el internal: 8121 conf 48741 CSFs N-2 el internal: 6302 conf 70373 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 18 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.57818098 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 48741 Number of internal configurations: 7968 Number of singly external configurations: 5202454 Number of doubly external configurations: 1944631 Total number of contracted configurations: 7155053 Total number of uncontracted configurations: 850839952 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04361907 Zeroth-order valence energy: -14.22142199 Zeroth-order total energy: -125.37821164 First-order energy: -64.19996934 Diagonal Coupling coefficients finished. Storage: 2624214 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 433001 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 1.04868675 -0.01460602 -189.59278701 -0.01460602 -0.54849332 0.49D-01 0.95D-01 0.78 2 1 1 1.14696950 -0.59776112 -190.17594210 -0.58315509 -0.00081910 0.32D-03 0.16D-03 4.72 3 1 1 1.14760435 -0.59908384 -190.17726483 -0.00132273 -0.00079842 0.67D-05 0.11D-05 8.66 4 1 1 1.14777655 -0.59915046 -190.17733145 -0.00006662 -0.00001419 0.21D-06 0.40D-07 12.60 5 1 1 1.14779386 -0.59915597 -190.17733695 -0.00000551 -0.00001113 0.85D-08 0.85D-09 16.53 6 1 1 1.14779684 -0.59915687 -190.17733786 -0.00000091 -0.00000043 0.58D-09 0.41D-10 20.46 7 1 1 1.14779740 -0.59915704 -190.17733802 -0.00000016 -0.00000026 0.29D-10 0.19D-11 24.39 Energies without level shift correction: 7 1 1 1.14779740 -0.55481782 -190.13299880 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00521739 0.00321409 Space S -0.12851598 0.04985243 Space P -0.42108445 0.09473089 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 9.6% 10.5% P 0.2% 74.3% 1.9% Initialization: 0.7% Other: 1.4% Total CPU: 24.4 seconds ===================================== gnormi= 1.00321409 gnorms= 0.04985243 gnormp= 0.09473089 gnorm= 1.14779740 ecorri= -0.00521739 ecorrs= -0.12851598 ecorrp= -0.42108445 ecorr= -0.59915704 Reference coefficients greater than 0.0500000 ============================================= 2222222/022/0 0.8806455 222222/2022/0 0.3535598 2222220/222/0 -0.1188449 2222222/0/220 -0.1104098 2222222/0220/ -0.0974771 2222222/020/2 -0.0854898 2222222/02/\/ -0.0786154 222222//\2//\ -0.0729778 222222/20220/ -0.0624729 222222//\2\// 0.0616259 222222/0222/0 -0.0561955 222222/20/220 -0.0546917 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00321409 -0.00521738 0.58788830 Singles 0.04985243 -0.12851595 -0.27757308 Pairs 0.09473089 -0.42108444 -0.90947226 Total 1.14779740 -0.55481777 -0.59915704 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.57818098 Nuclear energy 88.88682942 Kinetic energy 190.09332926 One electron energy -432.69511847 Two electron energy 153.63095103 Virial quotient -1.00044193 Correlation energy -0.59915704 !RSPT2 STATE 1.2 Energy -190.177338020731 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.34244254 0.00000000 0.15755237 Dipole moment /Debye -0.87034511 0.00000000 0.40043196 !RSPT expec <1.2|H|1.2> -190.107104322362 Correlation energy -0.60709685 !RSPT3 STATE 1.2 Energy -190.185277839293 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 150.19 75.52 48.70 15.56 10.28 0.01 REAL TIME * 154.44 SEC DISK USED * 2.86 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 185 conf 254 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6600 conf 37750 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.70756416 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5420 Number of singly external configurations: 3002988 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4953039 Total number of uncontracted configurations: 456820436 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04361907 Zeroth-order valence energy: -9.63957607 Zeroth-order total energy: -120.79636573 First-order energy: -68.91119843 Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04057064 -0.01217119 -189.71973535 -0.01217119 -0.54185611 0.41D-01 0.93D-01 0.59 2 1 1 1.13469106 -0.58290422 -190.29046838 -0.57073303 0.00072678 0.26D-03 0.16D-03 2.92 3 1 1 1.13451351 -0.58395146 -190.29151562 -0.00104724 -0.00078781 0.44D-05 0.98D-06 5.23 4 1 1 1.13466215 -0.58400851 -190.29157267 -0.00005705 0.00000975 0.77D-07 0.23D-07 7.55 5 1 1 1.13466742 -0.58401029 -190.29157444 -0.00000177 -0.00000952 0.20D-08 0.40D-09 9.86 6 1 1 1.13466898 -0.58401076 -190.29157492 -0.00000048 0.00000020 0.56D-10 0.11D-10 12.18 7 1 1 1.13466912 -0.58401080 -190.29157496 -0.00000004 -0.00000016 0.18D-11 0.30D-12 14.51 Energies without level shift correction: 7 1 1 1.13466912 -0.54361006 -190.25117422 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00425669 0.00188655 Space S -0.11631396 0.04013926 Space P -0.42303942 0.09264331 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 11.2% 7.4% P 0.3% 73.3% 3.0% Initialization: 1.1% Other: 1.9% Total CPU: 14.5 seconds ===================================== gnormi= 1.00188655 gnorms= 0.04013926 gnormp= 0.09264331 gnorm= 1.13466912 ecorri= -0.00425669 ecorrs= -0.11631396 ecorrp= -0.42303942 ecorr= -0.58401080 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9135471 222222220/2\0 -0.2105229 2222222200220 -0.1539169 2222222202/\0 0.1446799 222222/2\2/0\ -0.1025368 2222220222200 -0.1018156 2222222202002 -0.0857296 22222222020/\ -0.0783929 22222222002/\ 0.0697363 222222/\22200 -0.0691145 222222/2\2/\0 -0.0585325 222222220/\20 -0.0580262 2222222202020 -0.0570687 222222220/20\ 0.0527291 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 0.00188655 -0.00425668 0.57486472 Singles 0.04013926 -0.11631396 -0.24991667 Pairs 0.09264331 -0.42303942 -0.90895885 Total 1.13466912 -0.54361006 -0.58401080 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.70756416 Nuclear energy 88.88682942 Kinetic energy 189.92180161 One electron energy -432.98231787 Two electron energy 153.80391350 Virial quotient -1.00194698 Correlation energy -0.58401080 !RSPT2 STATE 1.1 Energy -190.291574958556 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.55656916 0.00000000 0.77758219 Dipole moment /Debye -1.41456506 0.00000000 1.97628735 !RSPT expec <1.1|H|1.1> -190.241411106130 Correlation energy -0.60573966 !RSPT3 STATE 1.1 Energy -190.313303821165 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 196.79 46.60 75.52 48.70 15.56 10.28 0.01 REAL TIME * 201.68 SEC DISK USED * 2.86 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: 2 Triplet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 172 conf 300 CSFs N elec internal: 5173 conf 15897 CSFs N-1 el internal: 8121 conf 48741 CSFs N-2 el internal: 6302 conf 70373 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 18 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.57818098 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 48741 Number of internal configurations: 7968 Number of singly external configurations: 5202454 Number of doubly external configurations: 1944631 Total number of contracted configurations: 7155053 Total number of uncontracted configurations: 850839952 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 88.88682942 Core energy: -200.04361907 Zeroth-order valence energy: -9.56495903 Zeroth-order total energy: -120.72174868 First-order energy: -68.85643230 Diagonal Coupling coefficients finished. Storage: 2624214 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 433001 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 1.04217701 -0.01265310 -189.59083409 -0.01265310 -0.53823408 0.42D-01 0.92D-01 0.78 2 1 1 1.13738304 -0.58422879 -190.16240977 -0.57157568 -0.00082725 0.21D-03 0.14D-03 4.68 3 1 1 1.13780520 -0.58532499 -190.16350597 -0.00109620 -0.00067674 0.35D-05 0.76D-06 8.60 4 1 1 1.13794758 -0.58537817 -190.16355916 -0.00005319 -0.00001260 0.49D-07 0.24D-07 12.51 5 1 1 1.13795718 -0.58538120 -190.16356219 -0.00000303 -0.00000756 0.14D-08 0.31D-09 16.42 6 1 1 1.13795896 -0.58538174 -190.16356272 -0.00000054 -0.00000027 0.33D-10 0.11D-10 20.34 7 1 1 1.13795916 -0.58538179 -190.16356278 -0.00000006 -0.00000012 0.11D-11 0.25D-12 24.25 Energies without level shift correction: 7 1 1 1.13795916 -0.54399405 -190.12217503 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00468656 0.00246320 Space S -0.12193055 0.04314558 Space P -0.41737694 0.09235038 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 9.5% 10.6% P 0.2% 74.2% 1.8% Initialization: 0.7% Other: 1.6% Total CPU: 24.2 seconds ===================================== gnormi= 1.00246320 gnorms= 0.04314558 gnormp= 0.09235038 gnorm= 1.13795916 ecorri= -0.00468656 ecorrs= -0.12193055 ecorrp= -0.41737694 ecorr= -0.58538179 Reference coefficients greater than 0.0500000 ============================================= 2222222/022/0 0.8806455 222222/2022/0 0.3535598 2222220/222/0 -0.1188449 2222222/0/220 -0.1104098 2222222/0220/ -0.0974771 2222222/020/2 -0.0854898 2222222/02/\/ -0.0786154 222222//\2//\ -0.0729778 222222/20220/ -0.0624729 222222//\2\// 0.0616259 222222/0222/0 -0.0561955 222222/20/220 -0.0546917 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00246320 -0.00468656 0.57529553 Singles 0.04314558 -0.12193054 -0.26241434 Pairs 0.09235038 -0.41737693 -0.89826299 Total 1.13795916 -0.54399403 -0.58538179 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.57818098 Nuclear energy 88.88682942 Kinetic energy 190.07625992 One electron energy -432.69764820 Two electron energy 153.64725600 Virial quotient -1.00045930 Correlation energy -0.58538179 !RSPT2 STATE 1.2 Energy -190.163562779177 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.33795026 0.00000000 0.15190454 Dipole moment /Debye -0.85892762 0.00000000 0.38607753 !RSPT expec <1.2|H|1.2> -190.110495269359 Correlation energy -0.60575193 !RSPT3 STATE 1.2 Energy -190.183932913021 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 864.63 500 700 610 900 950 970 1000 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 10 23.53 500 610 700 1000 520 2100 1001 2101 2140 2141 VAR BASINP GEOM BASIS MCVARS RHF BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 272.20 75.40 46.60 75.52 48.70 15.56 10.28 0.01 REAL TIME * 278.02 SEC DISK USED * 2.86 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -190.183932913021 RS3 RS3 RS3 RS3 MULTI -190.18393291 -190.31330382 -190.18527784 -190.31391293 -189.57818098 ********************************************************************************************************************************** Molpro calculation terminated