Working directory : /state/partition1/1192942/molpro.FYLH0ehidp/ Global scratch directory : /state/partition1/1192942/molpro.FYLH0ehidp/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192942/molpro.FYLH0ehidp/ id : irsamc Nodes nprocs compute-13-1.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 ***,streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and triplet 1B2 (valen memory,2000,m file,2,strepto_sa2cas7_avtz_3b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 0.80488833 N 0.00000000 2.19423463 -0.33580561 N 0.00000000 -2.19423463 -0.33580561 H 0.00000000 0.00000000 2.84436959 H 0.00000000 2.36978315 -2.23371976 H 0.00000000 -2.36978315 -2.23371976 H 0.00000000 3.79412648 0.69399206 H 0.00000000 -3.79412648 0.69399206} BASIS=AVTZ INT {MULTI occ,7,2,5,1 closed,5,0,3,0 wf,24,1,0 wf,24,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 wf,24,3,2} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,3,2} 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 * streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and triplet 64 bit serial version DATE: 13-Dec-21 TIME: 22:29:03 ********************************************************************************************************************************** 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 strepto_sa2cas7_avtz_3b2.wfu assigned. Implementation=df Size= 21.99 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 24.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.08739282 -0.64919832 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.01104240 _HOMO = 1.40000000 _EHOMO = -0.61517360 _LUMO = 2.20000000 _ELUMO = 0.00376243 _ENERGY(1:2) = -149.59943517 -149.38413275 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -149.49178396 _ENUC = 79.87835783 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 19-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 22:46:46 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.02899674 -0.02899674 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.10703437 -0.10703437 _SYM_CATION = 4.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.99 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.19 SEC DISK USED * 33.47 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 0.804888330 2 N 7.00 0.000000000 2.194234630 -0.335805610 3 N 7.00 0.000000000 -2.194234630 -0.335805610 4 H 1.00 0.000000000 0.000000000 2.844369590 5 H 1.00 0.000000000 2.369783150 -2.233719760 6 H 1.00 0.000000000 -2.369783150 -2.233719760 7 H 1.00 0.000000000 3.794126480 0.693992060 8 H 1.00 0.000000000 -3.794126480 0.693992060 Bond lengths in Bohr (Angstrom) 1-2 2.473024116 1-3 2.473024116 1-4 2.039481260 2-5 1.906015583 2-7 1.902665807 ( 1.308668004) ( 1.308668004) ( 1.079247005) ( 1.008620010) ( 1.006847385) 3-6 1.906015583 3-8 1.902665807 ( 1.008620010) ( 1.006847385) Bond angles 1-2-5 122.75266470 1-2-7 119.76385177 1-3-6 122.75266470 1-3-8 119.76385177 2-1-3 125.06380160 2-1-4 117.46809920 3-1-4 117.46809920 5-2-7 117.48348353 6-3-8 117.48348353 NUCLEAR CHARGE: 25 NUMBER OF PRIMITIVE AOS: 336 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 253 ( 92A1 + 46B1 + 78B2 + 37A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 2A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 17 ( 8A1 + 2B1 + 6B2 + 1A2 ) NUCLEAR REPULSION ENERGY 79.87835783 Eigenvalues of metric 1 0.328E-04 0.490E-04 0.665E-04 0.114E-03 0.332E-03 0.372E-03 0.730E-03 0.105E-02 2 0.170E-02 0.505E-02 0.565E-02 0.800E-02 0.105E-01 0.128E-01 0.154E-01 0.206E-01 3 0.674E-04 0.887E-04 0.123E-03 0.384E-03 0.452E-03 0.591E-03 0.117E-02 0.146E-02 4 0.295E-02 0.472E-02 0.942E-02 0.147E-01 0.189E-01 0.240E-01 0.445E-01 0.488E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 860.619 MB (compressed) written to integral file ( 65.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 132580286. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 9 SEGMENT LENGTH: 15998409 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 163675640. AND WROTE 131027627. INTEGRALS IN 381 RECORDS. CPU TIME: 2.51 SEC, REAL TIME: 3.37 SEC SORT2 READ 131027627. AND WROTE 132580286. INTEGRALS IN 3283 RECORDS. CPU TIME: 1.67 SEC, REAL TIME: 2.17 SEC FILE SIZES: FILE 1: 892.1 MBYTE, FILE 4: 1598.1 MBYTE, TOTAL: 2490.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 727.36 500 700 610 900 950 970 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 21.99 500 610 700 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 * 11.21 11.09 0.01 REAL TIME * 13.50 SEC DISK USED * 2.34 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: 8 ( 5 0 3 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 136 (313 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 150 (186 determinants, 735 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: 1100 ( 16 closed/active, 644 closed/virtual, 0 active/active, 440 active/virtual ) Total number of variables: 1599 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 6 4 0 -149.49178396 -149.49178396 -0.00000000 0.00000000 0.00000000 0.00000000 0.13E-08 1.93 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.16E-10) Final energy: -149.49178396 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99933 2.1 2.00000 0.00000 1 1 s 1.00047 3.1 2.00000 0.00000 2 2 s 0.75305 2 1 py 0.28105 5 1 s 0.46793 7 1 s 0.45525 4.1 2.00000 0.00000 1 2 s 0.39584 1 1 pz 0.38595 2 1 pz 0.47958 4 1 s 0.50338 4 3 s -0.32827 5 1 s -0.44077 7 1 s 0.29769 5.1 2.00000 0.00000 1 2 s -0.39658 1 1 pz -0.33436 2 1 pz 0.45106 2 1 py 0.26093 4 1 s -0.58641 4 3 s 0.31193 5 1 s -0.40297 7 1 s 0.52091 6.1 1.00000 0.00000 1 2 s 0.55102 1 1 pz -0.45997 2 2 s 0.33142 2 1 pz 0.28018 2 1 py -0.54731 7.1 1.00000 0.00000 1 2 s 1.14016 1 1 pz -0.79106 2 2 s -0.83193 2 1 pz -0.45028 2 1 py 1.04773 4 2 s 0.31767 4 3 s 0.42213 7 3 s -0.35622 1.2 1.00000 0.00000 1 1 px 0.53423 2 1 px 0.67673 2.2 1.00000 0.00000 1 1 px 0.83108 2 1 px -0.72829 1.3 2.00000 0.00000 2 1 s 0.99933 2.3 2.00000 0.00000 2 2 s 0.76662 2 1 py 0.29735 5 1 s 0.45735 7 1 s 0.48847 3.3 2.00000 0.00000 2 1 py 0.32725 2 1 pz 0.66306 5 1 s -0.61496 7 1 s 0.59171 4.3 1.00000 0.00000 1 1 py -0.64691 2 2 s -0.40834 2 1 py 0.64040 2 1 pz -0.28386 5.3 1.00000 0.00000 1 1 py 1.53143 2 2 s -0.84197 2 1 py 0.99648 2 1 pz -0.52445 5 3 s -0.37640 1.4 1.00000 0.00000 2 1 px 0.93418 CI Coefficients of symmetry 1 ============================= 20 20 20 2 0.97777307 20 22 20 0 -0.10288616 20 02 20 2 -0.07344201 Energy: -149.59943517 CI Coefficients of symmetry 3 ============================= 20 2a 20 a 0.98644691 2a aa b0 2 -0.06151211 2b aa a0 2 0.05353847 Energy: -149.38413275 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -149.599435170708 Nuclear energy 79.87835783 Kinetic energy 149.51227617 One electron energy -353.92656304 Two electron energy 124.44877004 Virial ratio 2.00058296 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.08739282 Dipole moment /Debye 0.00000000 0.00000000 -0.22213040 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -149.384132753404 Nuclear energy 79.87835783 Kinetic energy 149.79850124 One electron energy -353.71434756 Two electron energy 124.45185698 Virial ratio 1.99723383 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.64919832 Dipole moment /Debye 0.00000000 0.00000000 -1.65009753 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> -0.087392822703 au = -0.222130398889 Debye !MCSCF expec <1.3|DMZ|1.3> -0.649198316073 au = -1.650097530283 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.84796 2 1 s 0.99933 2.1 2.00000 -11.49202 1 1 s 1.00047 3.1 2.00000 -1.35239 2 2 s 0.75305 2 1 py 0.28105 5 1 s 0.46793 7 1 s 0.45525 4.1 2.00000 -1.03612 1 2 s 0.39584 1 1 pz 0.38595 2 1 pz 0.47958 4 1 s 0.50338 4 3 s -0.32827 5 1 s -0.44077 7 1 s 0.29769 5.1 2.00000 -0.89655 1 2 s -0.39658 1 1 pz -0.33436 2 1 pz 0.45106 2 1 py 0.26093 4 1 s -0.58641 4 3 s 0.31193 5 1 s -0.40297 7 1 s 0.52091 6.1 1.98465 -1.17367 1 2 s 0.54883 1 1 pz -0.45845 2 2 s 0.33302 2 1 pz 0.28104 2 1 py -0.54932 7.1 0.02219 0.56487 1 2 s 1.14122 1 1 pz -0.79194 2 2 s -0.83129 2 1 pz -0.44975 2 1 py 1.04667 4 2 s 0.31769 4 3 s 0.42235 7 3 s -0.35612 1.2 1.98062 -0.77330 1 1 px 0.50310 2 1 px 0.70322 2.2 0.52863 -0.11790 1 1 px 0.85028 2 1 px -0.70274 1.3 2.00000 -15.84798 2 1 s 0.99933 2.3 2.00000 -1.33346 2 2 s 0.76662 2 1 py 0.29735 5 1 s 0.45735 7 1 s 0.48847 3.3 2.00000 -0.93732 2 1 py 0.32725 2 1 pz 0.66306 5 1 s -0.61496 7 1 s 0.59171 4.3 1.97880 -1.04179 1 1 py -0.64501 2 2 s -0.40939 2 1 py 0.64163 2 1 pz -0.28451 5.3 0.01531 0.76870 1 1 py 1.53223 2 2 s -0.84146 2 1 py 0.99568 2 1 pz -0.52409 5 3 s -0.37633 1.4 1.48979 -0.57269 2 1 px 0.93418 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 ============================= 20 20 20 2 0.97603050 20 22 20 0 -0.10292757 20 02 20 2 -0.07184489 Energy: -149.59943517 CI Coefficients of symmetry 3 ============================= 20 2a 20 a 0.98582773 2a aa b0 2 -0.06151504 2b aa a0 2 0.05353944 Energy: -149.38413275 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 14.81 3.60 11.09 0.01 REAL TIME * 17.35 SEC DISK USED * 2.34 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: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 99 conf 136 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6048 conf 20184 CSFs N-2 el internal: 3627 conf 18588 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 5 ( 3 0 2 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.00 sec, npass= 1 Memory used: 1.53 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -149.59943517 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20184 Number of internal configurations: 2070 Number of singly external configurations: 1213878 Number of doubly external configurations: 1048598 Total number of contracted configurations: 2264546 Total number of uncontracted configurations: 139591308 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.24D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 79.87835783 Core energy: -154.85922910 Zeroth-order valence energy: -18.28328322 Zeroth-order total energy: -93.26415449 First-order energy: -56.33528068 Diagonal Coupling coefficients finished. Storage: 1132539 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 305843 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 1.02980473 -0.00894142 -149.60837659 -0.00894142 -0.46848781 0.30D-01 0.81D-01 1.69 2 1 1 1.11189975 -0.50421302 -150.10364819 -0.49527160 -0.00060956 0.30D-03 0.22D-03 2.26 3 1 1 1.11245318 -0.50636752 -150.10580269 -0.00215450 -0.00137809 0.11D-04 0.33D-05 2.83 4 1 1 1.11271200 -0.50649680 -150.10593197 -0.00012928 -0.00000312 0.34D-06 0.16D-06 3.40 5 1 1 1.11275526 -0.50651169 -150.10594687 -0.00001489 -0.00003659 0.17D-07 0.59D-08 3.97 6 1 1 1.11276205 -0.50651391 -150.10594908 -0.00000221 -0.00000036 0.82D-09 0.31D-09 4.55 7 1 1 1.11276381 -0.50651436 -150.10594953 -0.00000045 -0.00000132 0.48D-10 0.16D-10 5.12 8 1 1 1.11276409 -0.50651441 -150.10594958 -0.00000005 -0.00000003 0.29D-11 0.10D-11 5.69 Energies without level shift correction: 8 1 1 1.11276409 -0.47268518 -150.07212035 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00354663 0.00140797 Space S -0.09946027 0.03035446 Space P -0.36967828 0.08100165 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 11.1% 7.9% P 0.2% 45.9% 3.2% Initialization: 27.1% Other: 3.3% Total CPU: 5.7 seconds ===================================== gnormi= 1.00140797 gnorms= 0.03035446 gnormp= 0.08100165 gnorm= 1.11276409 ecorri= -0.00354663 ecorrs= -0.09946027 ecorrp= -0.36967828 ecorr= -0.50651441 Reference coefficients greater than 0.0500000 ============================================= 222202022202 0.9760305 222202222200 -0.1029275 222200222202 -0.0718449 22220/\22/\2 0.0613294 22220/\22202 0.0579568 2222/2/22\0\ -0.0558782 222/\/\22202 -0.0529775 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 0.00140797 -0.00354661 0.49891341 Singles 0.03035446 -0.09946022 -0.21315687 Pairs 0.08100165 -0.36967825 -0.79227095 Total 1.11276409 -0.47268508 -0.50651441 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -149.59943517 Nuclear energy 79.87835783 Kinetic energy 149.81076215 One electron energy -353.61231447 Two electron energy 123.62800707 Virial quotient -1.00197040 Correlation energy -0.50651441 !RSPT2 STATE 1.1 Energy -150.105949577856 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.11646778 Dipole moment /Debye 0.00000000 0.00000000 -0.29603158 !RSPT expec <1.1|H|1.1> -150.073038821324 Correlation energy -0.52700915 !RSPT3 STATE 1.1 Energy -150.126444322017 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 30.78 15.97 3.60 11.09 0.01 REAL TIME * 34.04 SEC DISK USED * 2.34 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 Triplet Number of electrons: 24 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 86 conf 150 CSFs N elec internal: 3962 conf 11718 CSFs N-1 el internal: 5878 conf 34456 CSFs N-2 el internal: 3310 conf 34174 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 5 ( 3 0 2 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) 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 -149.38413275 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 34456 Number of internal configurations: 2958 Number of singly external configurations: 2067345 Number of doubly external configurations: 1048598 Total number of contracted configurations: 3118901 Total number of uncontracted configurations: 256366381 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 79.87835783 Core energy: -154.85922910 Zeroth-order valence energy: -17.69529491 Zeroth-order total energy: -92.67616618 First-order energy: -56.70796657 Diagonal Coupling coefficients finished. Storage: 1286810 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 393838 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 1.04275978 -0.01282793 -149.39696069 -0.01282793 -0.48473149 0.43D-01 0.82D-01 0.29 2 1 1 1.12659925 -0.52683451 -149.91096726 -0.51400657 -0.00082348 0.45D-03 0.24D-03 1.25 3 1 1 1.12825030 -0.52963815 -149.91377090 -0.00280364 -0.00159282 0.15D-04 0.40D-05 2.20 4 1 1 1.12856424 -0.52979417 -149.91392692 -0.00015602 -0.00000334 0.51D-06 0.23D-06 3.16 5 1 1 1.12862346 -0.52981431 -149.91394707 -0.00002015 -0.00004422 0.27D-07 0.78D-08 4.10 6 1 1 1.12863232 -0.52981704 -149.91394979 -0.00000273 -0.00000038 0.14D-08 0.53D-09 5.05 7 1 1 1.12863473 -0.52981779 -149.91395054 -0.00000075 -0.00000167 0.84D-10 0.25D-10 6.01 8 1 1 1.12863510 -0.52981788 -149.91395063 -0.00000008 -0.00000003 0.53D-11 0.19D-11 6.97 Energies without level shift correction: 8 1 1 1.12863510 -0.49122735 -149.87536010 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00377081 0.00182065 Space S -0.11921108 0.04375035 Space P -0.36824546 0.08306411 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 13.6% 15.2% P 0.1% 62.0% 2.7% Initialization: 1.4% Other: 3.4% Total CPU: 7.0 seconds ===================================== gnormi= 1.00182065 gnorms= 0.04375035 gnormp= 0.08306411 gnorm= 1.12863510 ecorri= -0.00377081 ecorrs= -0.11921108 ecorrp= -0.36824546 ecorr= -0.52981788 Reference coefficients greater than 0.0500000 ============================================= 222202/2220/ 0.9858277 2222///22\02 -0.0710315 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 0.00182065 -0.00377080 0.52168366 Singles 0.04375035 -0.11921100 -0.25715238 Pairs 0.08306411 -0.36824541 -0.79434916 Total 1.12863510 -0.49122721 -0.52981788 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -149.38413275 Nuclear energy 79.87835783 Kinetic energy 150.15677135 One electron energy -353.42082012 Two electron energy 123.62851166 Virial quotient -0.99838289 Correlation energy -0.52981788 !RSPT2 STATE 1.3 Energy -149.913950628606 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.61496110 Dipole moment /Debye 0.00000000 0.00000000 -1.56307521 !RSPT expec <1.3|H|1.3> -149.862959015836 Correlation energy -0.54042015 !RSPT3 STATE 1.3 Energy -149.924552903038 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 53.95 23.17 15.97 3.60 11.09 0.01 REAL TIME * 58.04 SEC DISK USED * 2.34 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: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 99 conf 136 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6048 conf 20184 CSFs N-2 el internal: 3627 conf 18588 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 5 ( 3 0 2 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) 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 -149.59943517 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20184 Number of internal configurations: 2070 Number of singly external configurations: 1213878 Number of doubly external configurations: 1048598 Total number of contracted configurations: 2264546 Total number of uncontracted configurations: 139591308 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.24D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 79.87835783 Core energy: -154.85922910 Zeroth-order valence energy: -13.82758277 Zeroth-order total energy: -88.80845404 First-order energy: -60.79098113 Diagonal Coupling coefficients finished. Storage: 1132539 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 305843 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 1.02881591 -0.00864477 -149.60807994 -0.00864477 -0.46704195 0.29D-01 0.81D-01 0.23 2 1 1 1.11074541 -0.50249895 -150.10193412 -0.49385418 -0.00067922 0.28D-03 0.21D-03 0.81 3 1 1 1.11128206 -0.50460931 -150.10404448 -0.00211036 -0.00134702 0.99D-05 0.32D-05 1.38 4 1 1 1.11153880 -0.50473636 -150.10417153 -0.00012705 -0.00000662 0.30D-06 0.16D-06 1.95 5 1 1 1.11158071 -0.50475076 -150.10418593 -0.00001440 -0.00003520 0.15D-07 0.56D-08 2.53 6 1 1 1.11158747 -0.50475296 -150.10418813 -0.00000220 -0.00000054 0.70D-09 0.29D-09 3.10 7 1 1 1.11158916 -0.50475339 -150.10418856 -0.00000043 -0.00000125 0.40D-10 0.15D-10 3.67 8 1 1 1.11158943 -0.50475344 -150.10418861 -0.00000005 -0.00000004 0.24D-11 0.93D-12 4.24 Energies without level shift correction: 8 1 1 1.11158943 -0.47127661 -150.07071178 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00350653 0.00137072 Space S -0.09851361 0.02946919 Space P -0.36925647 0.08074952 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 15.6% 10.6% P 0.5% 61.3% 4.2% Initialization: 1.9% Other: 4.0% Total CPU: 4.2 seconds ===================================== gnormi= 1.00137072 gnorms= 0.02946919 gnormp= 0.08074952 gnorm= 1.11158943 ecorri= -0.00350653 ecorrs= -0.09851361 ecorrp= -0.36925647 ecorr= -0.50475344 Reference coefficients greater than 0.0500000 ============================================= 222202022202 0.9760305 222202222200 -0.1029275 222200222202 -0.0718449 22220/\22/\2 0.0613294 22220/\22202 0.0579568 2222/2/22\0\ -0.0558782 222/\/\22202 -0.0529775 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 0.00137072 -0.00350652 0.49724211 Singles 0.02946919 -0.09851356 -0.21102287 Pairs 0.08074952 -0.36925643 -0.79097269 Total 1.11158943 -0.47127651 -0.50475344 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -149.59943517 Nuclear energy 79.87835783 Kinetic energy 149.81453011 One electron energy -353.61636598 Two electron energy 123.63381954 Virial quotient -1.00193345 Correlation energy -0.50475344 !RSPT2 STATE 1.1 Energy -150.104188610180 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.11107385 Dipole moment /Debye 0.00000000 0.00000000 -0.28232157 !RSPT expec <1.1|H|1.1> -150.073412305444 Correlation energy -0.52686799 !RSPT3 STATE 1.1 Energy -150.126303161129 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 68.49 14.54 23.17 15.97 3.60 11.09 0.01 REAL TIME * 73.17 SEC DISK USED * 2.34 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 Triplet Number of electrons: 24 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 86 conf 150 CSFs N elec internal: 3962 conf 11718 CSFs N-1 el internal: 5878 conf 34456 CSFs N-2 el internal: 3310 conf 34174 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 5 ( 3 0 2 0 ) Number of active orbitals: 7 ( 2 2 2 1 ) Number of external orbitals: 238 ( 85 44 73 36 ) 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 -149.38413275 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 34456 Number of internal configurations: 2958 Number of singly external configurations: 2067345 Number of doubly external configurations: 1048598 Total number of contracted configurations: 3118901 Total number of uncontracted configurations: 256366381 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D+00 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 79.87835783 Core energy: -154.85922910 Zeroth-order valence energy: -13.46718168 Zeroth-order total energy: -88.44805296 First-order energy: -60.93607980 Diagonal Coupling coefficients finished. Storage: 1286810 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 393838 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 1.03635280 -0.01090584 -149.39503859 -0.01090584 -0.47608616 0.36D-01 0.81D-01 0.29 2 1 1 1.11829797 -0.51563392 -149.89976668 -0.50472808 -0.00090311 0.35D-03 0.22D-03 1.25 3 1 1 1.11976196 -0.51819931 -149.90233207 -0.00256539 -0.00145947 0.12D-04 0.36D-05 2.20 4 1 1 1.12004950 -0.51834044 -149.90247320 -0.00014113 -0.00000882 0.36D-06 0.18D-06 3.16 5 1 1 1.12010003 -0.51835762 -149.90249037 -0.00001718 -0.00003861 0.18D-07 0.63D-08 4.12 6 1 1 1.12010783 -0.51836013 -149.90249288 -0.00000251 -0.00000064 0.83D-09 0.37D-09 5.08 7 1 1 1.12010981 -0.51836064 -149.90249340 -0.00000051 -0.00000138 0.49D-10 0.18D-10 6.04 8 1 1 1.12011013 -0.51836071 -149.90249346 -0.00000006 -0.00000005 0.29D-11 0.12D-11 7.00 Energies without level shift correction: 8 1 1 1.12011013 -0.48232767 -149.86646042 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00351226 0.00153156 Space S -0.11344438 0.03733579 Space P -0.36537103 0.08124279 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 13.9% 15.3% P 0.3% 62.1% 2.4% Initialization: 1.4% Other: 3.1% Total CPU: 7.0 seconds ===================================== gnormi= 1.00153156 gnorms= 0.03733579 gnormp= 0.08124279 gnorm= 1.12011013 ecorri= -0.00351226 ecorrs= -0.11344438 ecorrp= -0.36537103 ecorr= -0.51836071 Reference coefficients greater than 0.0500000 ============================================= 222202/2220/ 0.9858277 2222///22\02 -0.0710315 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 0.00153156 -0.00351224 0.51081131 Singles 0.03733579 -0.11344432 -0.24383878 Pairs 0.08124279 -0.36537099 -0.78533324 Total 1.12011013 -0.48232756 -0.51836071 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -149.38413275 Nuclear energy 79.87835783 Kinetic energy 150.15031183 One electron energy -353.43568973 Two electron energy 123.65483845 Virial quotient -0.99834953 Correlation energy -0.51836071 !RSPT2 STATE 1.3 Energy -149.902493458813 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.62065028 Dipole moment /Debye 0.00000000 0.00000000 -1.57753566 !RSPT expec <1.3|H|1.3> -149.864869979774 Correlation energy -0.53847866 !RSPT3 STATE 1.3 Energy -149.922611411744 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 750.74 500 700 610 900 950 970 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 21.99 500 610 700 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 * 91.73 23.24 14.54 23.17 15.97 3.60 11.09 0.01 REAL TIME * 97.23 SEC DISK USED * 2.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -149.922611411744 RS3 RS3 RS3 RS3 MULTI -149.92261141 -150.12630316 -149.92455290 -150.12644432 -149.38413275 ********************************************************************************************************************************** Molpro calculation terminated