Primary working directories : /scratch/8320683 Secondary working directories : /scratch/8320683 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/p-16ooh/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/p-16ooh/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node120.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H -0.7444425966 -0.0695602694 2.1293108566 C -1.0268603914 -0.8848591047 1.4657044969 H -0.4587434686 -1.7726517875 1.7389976137 H -2.0851263732 -1.1028633329 1.5929105797 C -0.747559964 -0.5215810733 0.0204999381 C 0.6759632321 0.0227970453 -0.2050701691 H 0.7814591736 0.2947947712 -1.2581001652 C 1.7703060591 -0.9625038045 0.1880417237 H 1.5280158808 -1.9476119421 -0.2118062991 H 1.7768408311 -1.0549838039 1.2757167211 C 3.1422838122 -0.5241562483 -0.3049522138 H 3.3875205616 0.4679275245 0.0701569211 H 3.1729909958 -0.4906901766 -1.3948668146 H 3.913015837 -1.2164611508 0.0315718185 C -1.0964790307 -1.6387816661 -0.9457258365 H -0.5554646538 -2.5465044619 -0.6864136686 H -0.8482964257 -1.3631469687 -1.9706289686 H -2.1620325179 -1.8510918659 -0.8871237834 O -1.591042859 0.6520726317 -0.3272374741 O -2.8644406494 0.432646271 -0.2173399487 O 0.9012029177 1.1955020592 0.5687181805 O 0.6162802029 2.3531490693 -0.2027830825 H -0.3438115738 2.4194002843 -0.1260914257 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.02 sec, 513 directives. Default parameters read. Elapsed time= 1.27 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node120.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 04-Dec-17 TIME: 14:55:20 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -1.406792628 -0.131449859 4.023814368 2 C 6.00 -1.940484915 -1.672141373 2.769780089 3 H 1.00 -0.866899520 -3.349826405 3.286229233 4 H 1.00 -3.940317795 -2.084109660 3.010164747 5 C 6.00 -1.412683599 -0.985645384 0.038739269 6 C 6.00 1.277385384 0.043080172 -0.387526457 7 H 1.00 1.476743821 0.557081383 -2.377464758 8 C 6.00 3.345393620 -1.818868591 0.355347359 9 H 1.00 2.887531539 -3.680453181 -0.400255898 10 H 1.00 3.357742550 -1.993630462 2.410755224 11 C 6.00 5.938055832 -0.990511759 -0.576276167 12 H 1.00 6.401486126 0.884254871 0.132577367 13 H 1.00 5.996084000 -0.927270049 -2.635916269 14 H 1.00 7.394528280 -2.298778425 0.059662090 15 C 6.00 -2.072045077 -3.096848538 -1.787162826 16 H 1.00 -1.049676071 -4.812196025 -1.297133847 17 H 1.00 -1.603047923 -2.575974448 -3.723949057 18 H 1.00 -4.085649346 -3.498056671 -1.676420995 19 O 8.00 -3.006635267 1.232238692 -0.618389206 20 O 8.00 -5.413008347 0.817582964 -0.410712980 21 O 8.00 1.703026703 2.259171481 1.074721607 22 O 8.00 1.164600804 4.446807287 -0.383204490 23 H 1.00 -0.649709715 4.572003940 -0.238278262 Bond lengths in Bohr (Angstrom) 1-2 2.056978311 2-3 2.057652154 2-4 2.055926604 2-5 2.865036637 5-6 2.911434332 ( 1.088506041) ( 1.088862624) ( 1.087949502) ( 1.516112091) ( 1.540664694) 5-15 2.868075100 5-19 2.809183071 6- 7 2.064895995 6- 8 2.880168879 6-21 2.688940428 ( 1.517719977) ( 1.486555657) ( 1.092695900) ( 1.524119729) ( 1.422925991) 8- 9 2.060599707 8-10 2.062861047 8-11 2.876802875 11-12 2.057180324 11-13 2.061427693 ( 1.090422402) ( 1.091619051) ( 1.522338516) ( 1.088612943) ( 1.090860553) 11-14 2.058468150 15-16 2.056157530 15-17 2.059710915 15-18 2.056169709 19-20 2.450653013 ( 1.089294431) ( 1.088071703) ( 1.089952073) ( 1.088078148) ( 1.296829721) 21-22 2.683505426 22-23 1.824390439 ( 1.420049912) ( 0.965425840) Bond angles 1-2-3 108.80259667 1-2-4 109.34043798 1-2-5 110.72408304 2-5-6 113.23119190 2- 5-15 112.83781540 2- 5-19 107.91638869 3- 2- 4 108.34827950 3- 2- 5 109.78537011 4- 2- 5 109.79544746 5- 6- 7 108.55751112 5- 6- 8 113.40547979 5- 6-21 110.96788059 5-15-16 110.36877408 5-15-17 111.10857904 5-15-18 109.54101628 5-19-20 113.81249789 6- 5-15 112.29048913 6- 5-19 102.18395615 6- 8- 9 109.26351783 6- 8-10 108.42490706 6- 8-11 112.17418290 6-21-22 110.16088912 7- 6- 8 109.88688680 7- 6-21 107.67559557 8- 6-21 106.19289459 8-11-12 110.72286445 8-11-13 110.96281388 8-11-14 110.76998275 9- 8-10 106.86754803 9- 8-11 109.97660856 10- 8-11 109.97858262 12-11-13 108.05783606 12-11-14 108.26137102 13-11-14 107.95382233 15- 5-19 107.56555615 16-15-17 108.77497829 16-15-18 108.13832838 17-15-18 108.84294342 21-22-23 102.25830433 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 614.29039917 Eigenvalues of metric 1 0.198E+00 0.210E+00 0.222E+00 0.235E+00 0.263E+00 0.312E+00 0.341E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.534 MB (compressed) written to integral file ( 64.9%) Node minimum: 1.573 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2187200. AND WROTE 243900. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.12 SEC SORT2 READ 1747018. AND WROTE 2033136. INTEGRALS IN 49 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.66 0.51 REAL TIME * 2.32 SEC DISK USED * 35.92 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 41 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -527.20577643 1612.389682 0.36006 -1.60448 -0.27589 0 start 2 0.000D+00 0.682D-02 -527.28450105 1610.879175 0.07162 -1.29677 -0.05950 1 diag,B 3 0.107D-01 0.232D-02 -527.29764271 1609.826167 0.03126 -1.09394 -0.06701 2 diag,B 4 0.370D-02 0.108D-02 -527.30442697 1609.502808 -0.06451 -1.01700 -0.06849 3 diag,B 5 0.273D-02 0.678D-03 -527.30814408 1609.465344 -0.12104 -0.99933 -0.07665 4 diag,B 6 0.212D-02 0.416D-03 -527.31004893 1609.422410 -0.14983 -0.98861 -0.07974 5 diag,B 7 0.240D-02 0.890D-04 -527.31008971 1609.453022 -0.14958 -0.99148 -0.07721 6 fixocc 8 0.267D-03 0.340D-04 -527.31009431 1609.446615 -0.14862 -0.99009 -0.07793 7 diag,B 9 0.176D-03 0.115D-04 -527.31009486 1609.451309 -0.14833 -0.99084 -0.07782 8 diag,B 10 0.512D-04 0.338D-05 -527.31009491 1609.450431 -0.14820 -0.99069 -0.07788 9 orth 11 0.154D-04 0.172D-05 -527.31009493 1609.450685 -0.14820 -0.99071 -0.07787 9 diag,B 12 0.612D-05 0.113D-05 -527.31009497 1609.450684 -0.14822 -0.99071 -0.07788 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.310094970692 Nuclear energy 614.29039917 One-electron energy -1946.32583610 Two-electron energy 804.72534196 Virial quotient -1.00904555 !RHF STATE 1.1 Dipole moment -0.14821570 -0.99070911 -0.07788256 Dipole moment /Debye -0.37670205 -2.51796646 -0.19794477 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.347110 -20.340615 -20.305295 -20.302139 -11.122234 -11.109815 -11.059326 -11.058704 -11.054729 -11.040638 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.464619 -1.400237 -1.158678 -1.097557 -1.013246 -0.986654 -0.925554 -0.880120 -0.793218 -0.720408 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.654846 -0.632138 -0.614809 -0.590012 -0.574671 -0.565564 -0.537952 -0.532595 -0.516063 -0.508724 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.507067 -0.501450 -0.483705 -0.460257 -0.453936 -0.432444 -0.419322 -0.361022 -0.343403 -0.336476 41.1 42.1 43.1 -0.460440 0.452815 0.463519 HOMO 41.1 -0.460440 = -12.5292eV LUMO 42.1 0.452815 = 12.3217eV LUMO-HOMO 0.913256 = 24.8509eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.83 0.16 0.51 REAL TIME * 3.16 SEC DISK USED * 102.33 MB SF USED * 0.02 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -1.406792628 -0.131449859 4.023814368 2 C 6.00 -1.940484915 -1.672141373 2.769780089 3 H 1.00 -0.866899520 -3.349826405 3.286229233 4 H 1.00 -3.940317795 -2.084109660 3.010164747 5 C 6.00 -1.412683599 -0.985645384 0.038739269 6 C 6.00 1.277385384 0.043080172 -0.387526457 7 H 1.00 1.476743821 0.557081383 -2.377464758 8 C 6.00 3.345393620 -1.818868591 0.355347359 9 H 1.00 2.887531539 -3.680453181 -0.400255898 10 H 1.00 3.357742550 -1.993630462 2.410755224 11 C 6.00 5.938055832 -0.990511759 -0.576276167 12 H 1.00 6.401486126 0.884254871 0.132577367 13 H 1.00 5.996084000 -0.927270049 -2.635916269 14 H 1.00 7.394528280 -2.298778425 0.059662090 15 C 6.00 -2.072045077 -3.096848538 -1.787162826 16 H 1.00 -1.049676071 -4.812196025 -1.297133847 17 H 1.00 -1.603047923 -2.575974448 -3.723949057 18 H 1.00 -4.085649346 -3.498056671 -1.676420995 19 O 8.00 -3.006635267 1.232238692 -0.618389206 20 O 8.00 -5.413008347 0.817582964 -0.410712980 21 O 8.00 1.703026703 2.259171481 1.074721607 22 O 8.00 1.164600804 4.446807287 -0.383204490 23 H 1.00 -0.649709715 4.572003940 -0.238278262 Bond lengths in Bohr (Angstrom) 1-2 2.056978311 2-3 2.057652154 2-4 2.055926604 2-5 2.865036637 5-6 2.911434332 ( 1.088506041) ( 1.088862624) ( 1.087949502) ( 1.516112091) ( 1.540664694) 5-15 2.868075100 5-19 2.809183071 6- 7 2.064895995 6- 8 2.880168879 6-21 2.688940428 ( 1.517719977) ( 1.486555657) ( 1.092695900) ( 1.524119729) ( 1.422925991) 8- 9 2.060599707 8-10 2.062861047 8-11 2.876802875 11-12 2.057180324 11-13 2.061427693 ( 1.090422402) ( 1.091619051) ( 1.522338516) ( 1.088612943) ( 1.090860553) 11-14 2.058468150 15-16 2.056157530 15-17 2.059710915 15-18 2.056169709 19-20 2.450653013 ( 1.089294431) ( 1.088071703) ( 1.089952073) ( 1.088078148) ( 1.296829721) 21-22 2.683505426 22-23 1.824390439 ( 1.420049912) ( 0.965425840) Bond angles 1-2-3 108.80259667 1-2-4 109.34043798 1-2-5 110.72408304 2-5-6 113.23119190 2- 5-15 112.83781540 2- 5-19 107.91638869 3- 2- 4 108.34827950 3- 2- 5 109.78537011 4- 2- 5 109.79544746 5- 6- 7 108.55751112 5- 6- 8 113.40547979 5- 6-21 110.96788059 5-15-16 110.36877408 5-15-17 111.10857904 5-15-18 109.54101628 5-19-20 113.81249789 6- 5-15 112.29048913 6- 5-19 102.18395615 6- 8- 9 109.26351783 6- 8-10 108.42490706 6- 8-11 112.17418290 6-21-22 110.16088912 7- 6- 8 109.88688680 7- 6-21 107.67559557 8- 6-21 106.19289459 8-11-12 110.72286445 8-11-13 110.96281388 8-11-14 110.76998275 9- 8-10 106.86754803 9- 8-11 109.97660856 10- 8-11 109.97858262 12-11-13 108.05783606 12-11-14 108.26137102 13-11-14 107.95382233 15- 5-19 107.56555615 16-15-17 108.77497829 16-15-18 108.13832838 17-15-18 108.84294342 21-22-23 102.25830433 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 614.29039917 Eigenvalues of metric 1 0.154E-02 0.268E-02 0.341E-02 0.366E-02 0.570E-02 0.741E-02 0.854E-02 0.120E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 736.362 MB (compressed) written to integral file ( 43.1%) Node minimum: 100.401 MB, node maximum: 109.314 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 213686584. AND WROTE 27091414. INTEGRALS IN 78 RECORDS. CPU TIME: 4.00 SEC, REAL TIME: 5.06 SEC SORT2 READ 188366363. AND WROTE 222932170. INTEGRALS IN 2870 RECORDS. CPU TIME: 0.47 SEC, REAL TIME: 0.86 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.45 7.62 0.16 0.51 REAL TIME * 12.73 SEC DISK USED * 3.05 GB SF USED * 0.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999829 <11.1|11.1> = 0.999537 <12.1|12.1> = 0.999669 <13.1|13.1> = 0.999656 <14.1|14.1> = 0.999573 <15.1|15.1> = 0.999753 <16.1|16.1> = 0.999717 <17.1|17.1> = 0.999852 <18.1|18.1> = 0.999746 <19.1|19.1> = 0.999649 <20.1|20.1> = 0.999154 <21.1|21.1> = 0.998442 <22.1|22.1> = 0.998514 <23.1|23.1> = 0.998630 <24.1|24.1> = 0.998824 <25.1|25.1> = 0.998502 <26.1|26.1> = 0.998531 <27.1|27.1> = 0.999028 <28.1|28.1> = 0.998063 <29.1|29.1> = 0.998144 <30.1|30.1> = 0.998388 <31.1|31.1> = 0.998403 <32.1|32.1> = 0.998143 <33.1|33.1> = 0.998323 <34.1|34.1> = 0.999186 <35.1|35.1> = 0.998474 <36.1|36.1> = 0.997800 <37.1|37.1> = 0.997504 <38.1|38.1> = 0.996024 <39.1|39.1> = 0.996091 <40.1|40.1> = 0.996495 <41.1|41.1> = 0.994926 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -533.38293109 1616.626034 -0.12870 -1.05145 -0.08740 0 start 2 0.000D+00 0.115D-01 -533.97142551 1604.984629 -0.06026 -0.90221 -0.05007 1 diag,B 3 0.188D-01 0.253D-02 -534.02202126 1605.595258 -0.09080 -1.15414 -0.10254 2 diag,B 4 0.569D-02 0.882D-03 -534.03116936 1605.102691 -0.09069 -1.18301 -0.09541 3 diag,B 5 0.208D-02 0.343D-03 -534.03331388 1605.097351 -0.08046 -1.23696 -0.09837 4 diag,B 6 0.922D-03 0.131D-03 -534.03370926 1605.136967 -0.06672 -1.25537 -0.09610 5 diag,B 7 0.463D-03 0.381D-04 -534.03374757 1605.138762 -0.06113 -1.25940 -0.09536 6 diag,B 8 0.106D-03 0.178D-04 -534.03376072 1605.140280 -0.05633 -1.26021 -0.09456 7 orth 9 0.510D-04 0.108D-04 -534.03376552 1605.144862 -0.05444 -1.26066 -0.09438 8 diag,B 10 0.255D-04 0.593D-05 -534.03376803 1605.141201 -0.05294 -1.26067 -0.09426 9 diag,B 11 0.226D-04 0.265D-05 -534.03376846 1605.140628 -0.05262 -1.26074 -0.09424 9 diag,B 12 0.108D-04 0.963D-06 -534.03376852 1605.140272 -0.05263 -1.26075 -0.09428 9 diag,B 13 0.284D-05 0.611D-06 -534.03376857 1605.140140 -0.05258 -1.26078 -0.09426 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.033768568889 Nuclear energy 614.29039917 One-electron energy -1950.89423791 Two-electron energy 802.57007017 Virial quotient -1.00029990 !RHF STATE 1.1 Dipole moment -0.05257514 -1.26078113 -0.09426048 Dipole moment /Debye -0.13362393 -3.20437610 -0.23957054 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.659627 -20.653257 -20.615542 -20.612039 -11.312414 -11.295658 -11.241089 -11.239807 -11.234326 -11.223633 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.557156 -1.482069 -1.233655 -1.178116 -1.071549 -1.038972 -0.964356 -0.928253 -0.840070 -0.783547 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.734628 -0.709806 -0.685019 -0.658700 -0.649958 -0.632509 -0.621316 -0.590260 -0.573646 -0.570413 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.557168 -0.546685 -0.535953 -0.514221 -0.502682 -0.496028 -0.485147 -0.472395 -0.455906 -0.438377 41.1 42.1 43.1 -0.562124 0.172878 0.199373 HOMO 41.1 -0.562124 = -15.2962eV LUMO 42.1 0.172878 = 4.7043eV LUMO-HOMO 0.735002 = 20.0004eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 13.48 5.02 7.62 0.16 0.51 REAL TIME * 18.12 SEC DISK USED * 3.11 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -1.406792628 -0.131449859 4.023814368 2 C 6.00 -1.940484915 -1.672141373 2.769780089 3 H 1.00 -0.866899520 -3.349826405 3.286229233 4 H 1.00 -3.940317795 -2.084109660 3.010164747 5 C 6.00 -1.412683599 -0.985645384 0.038739269 6 C 6.00 1.277385384 0.043080172 -0.387526457 7 H 1.00 1.476743821 0.557081383 -2.377464758 8 C 6.00 3.345393620 -1.818868591 0.355347359 9 H 1.00 2.887531539 -3.680453181 -0.400255898 10 H 1.00 3.357742550 -1.993630462 2.410755224 11 C 6.00 5.938055832 -0.990511759 -0.576276167 12 H 1.00 6.401486126 0.884254871 0.132577367 13 H 1.00 5.996084000 -0.927270049 -2.635916269 14 H 1.00 7.394528280 -2.298778425 0.059662090 15 C 6.00 -2.072045077 -3.096848538 -1.787162826 16 H 1.00 -1.049676071 -4.812196025 -1.297133847 17 H 1.00 -1.603047923 -2.575974448 -3.723949057 18 H 1.00 -4.085649346 -3.498056671 -1.676420995 19 O 8.00 -3.006635267 1.232238692 -0.618389206 20 O 8.00 -5.413008347 0.817582964 -0.410712980 21 O 8.00 1.703026703 2.259171481 1.074721607 22 O 8.00 1.164600804 4.446807287 -0.383204490 23 H 1.00 -0.649709715 4.572003940 -0.238278262 Bond lengths in Bohr (Angstrom) 1-2 2.056978311 2-3 2.057652154 2-4 2.055926604 2-5 2.865036637 5-6 2.911434332 ( 1.088506041) ( 1.088862624) ( 1.087949502) ( 1.516112091) ( 1.540664694) 5-15 2.868075100 5-19 2.809183071 6- 7 2.064895995 6- 8 2.880168879 6-21 2.688940428 ( 1.517719977) ( 1.486555657) ( 1.092695900) ( 1.524119729) ( 1.422925991) 8- 9 2.060599707 8-10 2.062861047 8-11 2.876802875 11-12 2.057180324 11-13 2.061427693 ( 1.090422402) ( 1.091619051) ( 1.522338516) ( 1.088612943) ( 1.090860553) 11-14 2.058468150 15-16 2.056157530 15-17 2.059710915 15-18 2.056169709 19-20 2.450653013 ( 1.089294431) ( 1.088071703) ( 1.089952073) ( 1.088078148) ( 1.296829721) 21-22 2.683505426 22-23 1.824390439 ( 1.420049912) ( 0.965425840) Bond angles 1-2-3 108.80259667 1-2-4 109.34043798 1-2-5 110.72408304 2-5-6 113.23119190 2- 5-15 112.83781540 2- 5-19 107.91638869 3- 2- 4 108.34827950 3- 2- 5 109.78537011 4- 2- 5 109.79544746 5- 6- 7 108.55751112 5- 6- 8 113.40547979 5- 6-21 110.96788059 5-15-16 110.36877408 5-15-17 111.10857904 5-15-18 109.54101628 5-19-20 113.81249789 6- 5-15 112.29048913 6- 5-19 102.18395615 6- 8- 9 109.26351783 6- 8-10 108.42490706 6- 8-11 112.17418290 6-21-22 110.16088912 7- 6- 8 109.88688680 7- 6-21 107.67559557 8- 6-21 106.19289459 8-11-12 110.72286445 8-11-13 110.96281388 8-11-14 110.76998275 9- 8-10 106.86754803 9- 8-11 109.97660856 10- 8-11 109.97858262 12-11-13 108.05783606 12-11-14 108.26137102 13-11-14 107.95382233 15- 5-19 107.56555615 16-15-17 108.77497829 16-15-18 108.13832838 17-15-18 108.84294342 21-22-23 102.25830433 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 614.29039917 Eigenvalues of metric 1 0.176E-04 0.473E-04 0.678E-04 0.105E-03 0.129E-03 0.163E-03 0.199E-03 0.280E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 13947.109 MB (compressed) written to integral file ( 42.7%) Node minimum: 1927.807 MB, node maximum: 2069.889 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4079707383. AND WROTE 467976822. INTEGRALS IN 1348 RECORDS. CPU TIME: 73.28 SEC, REAL TIME: 95.15 SEC SORT2 READ 3252598769. AND WROTE 3797866281. INTEGRALS IN 54075 RECORDS. CPU TIME: 7.80 SEC, REAL TIME: 12.91 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 115.67 102.18 5.02 7.62 0.16 0.51 REAL TIME * 149.41 SEC DISK USED * 52.88 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999999 <11.1|11.1> = 0.999949 <12.1|12.1> = 0.999960 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999950 <16.1|16.1> = 0.999950 <17.1|17.1> = 0.999958 <18.1|18.1> = 0.999947 <19.1|19.1> = 0.999946 <20.1|20.1> = 0.999923 <21.1|21.1> = 0.999911 <22.1|22.1> = 0.999899 <23.1|23.1> = 0.999897 <24.1|24.1> = 0.999889 <25.1|25.1> = 0.999906 <26.1|26.1> = 0.999902 <27.1|27.1> = 0.999910 <28.1|28.1> = 0.999912 <29.1|29.1> = 0.999900 <30.1|30.1> = 0.999917 <31.1|31.1> = 0.999917 <32.1|32.1> = 0.999919 <33.1|33.1> = 0.999912 <34.1|34.1> = 0.999882 <35.1|35.1> = 0.999877 <36.1|36.1> = 0.999904 <37.1|37.1> = 0.999875 <38.1|38.1> = 0.999832 <39.1|39.1> = 0.999840 <40.1|40.1> = 0.999852 <41.1|41.1> = 0.999822 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -534.12107255 1605.140874 -0.04941 -1.26303 -0.09349 0 start 2 0.000D+00 0.276D-02 -534.17339091 1605.738094 -0.01987 -1.22937 -0.08403 1 diag,B 3 0.102D-01 0.431D-03 -534.17664439 1605.331499 -0.01115 -1.24097 -0.08258 2 diag,B 4 0.251D-02 0.939D-04 -534.17699485 1605.282508 -0.00759 -1.26727 -0.08219 3 diag,B 5 0.667D-03 0.292D-04 -534.17703195 1605.205643 -0.00346 -1.27822 -0.08087 4 diag,B 6 0.165D-03 0.119D-04 -534.17703688 1605.207577 -0.00310 -1.28452 -0.08061 5 diag,B 7 0.649D-04 0.446D-05 -534.17703776 1605.208161 -0.00230 -1.28703 -0.08026 6 diag,B 8 0.319D-04 0.188D-05 -534.17703795 1605.207883 -0.00202 -1.28817 -0.08004 7 orth 9 0.105D-04 0.655D-06 -534.17703797 1605.208170 -0.00195 -1.28843 -0.08001 8 diag,B 10 0.438D-05 0.294D-06 -534.17703798 1605.208179 -0.00196 -1.28845 -0.07999 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.177037982213 Nuclear energy 614.29039917 One-electron energy -1951.07152689 Two-electron energy 802.60408974 Virial quotient -1.00099684 !RHF STATE 1.1 Dipole moment -0.00195815 -1.28845023 -0.07998501 Dipole moment /Debye -0.00497679 -3.27469933 -0.20328831 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.660973 -20.655777 -20.618326 -20.615394 -11.313879 -11.296173 -11.236374 -11.234623 -11.228057 -11.217642 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.555458 -1.484174 -1.235527 -1.178271 -1.071732 -1.039014 -0.964098 -0.929013 -0.841133 -0.785529 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.738533 -0.712495 -0.688268 -0.660537 -0.653799 -0.636050 -0.623643 -0.593380 -0.575444 -0.572705 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.559538 -0.548274 -0.538291 -0.517321 -0.505512 -0.498435 -0.487891 -0.476578 -0.459125 -0.442061 41.1 42.1 43.1 -0.565253 0.040986 0.051908 HOMO 41.1 -0.565253 = -15.3813eV LUMO 42.1 0.040986 = 1.1153eV LUMO-HOMO 0.606239 = 16.4966eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 7.59 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 190.83 75.16 102.18 5.02 7.62 0.16 0.51 REAL TIME * 237.80 SEC DISK USED * 53.07 GB SF USED * 0.70 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 511.93 sec, npass= 1 Memory used:1303.34 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.48D-16, Step= 1.93D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 19.05 sec Construction of ABS: Pseudo-inverse stability 2.13E-10 Smallest eigenvalue of S 1.06E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 7.12E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.06E-05 (threshold= 1.06E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 9.37E-10 Smallest eigenvalue of S 1.33E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.33E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.33E-06 (threshold= 1.33E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 2.20 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.96 sec TOTAL ALPHA BETA Singles Contributions MO -0.004375667 -0.002176959 -0.002198707 Singles Contributions CABS -0.023849571 -0.011949740 -0.011899830 Pure DF-RHF relaxation -0.023552879 CPU time for singles 9.34 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 468.83 sec CPU time for F12 matrices 421.03 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.52843581 -2.18782107 -536.38841193 -2.2114E+00 5.26E-01 20.98 1 1 1 0 0 2 1.52835874 -2.18721764 -536.38780850 6.0344E-04 1.41E-04 120.48 0 0 0 1 1 3 1.52867969 -2.18761369 -536.38820455 -3.9606E-04 1.17E-06 200.56 0 0 0 2 2 4 1.52868601 -2.18761621 -536.38820707 -2.5129E-06 6.72E-09 318.12 0 0 0 3 3 5 1.52868681 -2.18761622 -536.38820708 -1.4442E-08 7.11E-11 477.78 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53221401 -2.19891004 -536.39950090 -1.1294E-02 5.07E-04 600.99 1 1 1 1 1 7 1.53221185 -2.19891123 -536.39950210 -1.1915E-06 1.70E-08 737.66 1 1 1 2 2 8 1.53221225 -2.19891103 -536.39950190 1.9886E-07 4.49E-11 895.86 1 1 1 3 3 CPU time for iterative RMP2-F12 895.86 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377474025 -0.329706115 -0.025156841 -0.022611069 RMP2-F12/3*C(FIX) -0.366179210 -0.321636220 -0.023495888 -0.021047101 RMP2-F12/3*C(DX) -0.370940876 -0.326254955 -0.023583909 -0.021102012 RMP2-F12/3*C(FIX,DX) -0.407904096 -0.361835457 -0.024413304 -0.021655335 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.817061343 -1.360646556 -0.231499132 -0.224915655 RMP2-F12/3C(FIX) -2.194535368 -1.690352671 -0.256655973 -0.247526723 RMP2-F12/3*C(FIX) -2.183240553 -1.682282777 -0.254995020 -0.245962756 RMP2-F12/3*C(DX) -2.188002220 -1.686901512 -0.255083042 -0.246017666 RMP2-F12/3*C(FIX,DX) -2.224965439 -1.722482013 -0.255912436 -0.246570990 Reference energy -534.177037982208 CABS relaxation correction to RHF -0.023552879470 New reference energy -534.200590861677 RMP2-F12 singles (MO) energy -0.004375666593 RMP2-F12 pair energy -2.194535368019 RMP2-F12 correlation energy -2.198911034611 RMP2-F12/3C(FIX) energy -536.399501896289 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52306524 -1.81525617 -535.99229415 -1.81525617 -0.00591900 0.17D-04 0.21D-02 1 1 2546.57 2 1.52812833 -1.82160115 -535.99863913 -0.00634498 -0.00000638 0.50D-06 0.25D-05 2 2 2701.41 3 1.52823149 -1.82167172 -535.99870970 -0.00007058 -0.00000004 0.22D-07 0.96D-08 3 3 2862.51 4 1.52823240 -1.82167145 -535.99870943 0.00000027 0.00000000 0.63D-09 0.11D-09 4 4 3028.63 Norm of t1 vector: 0.03722855 S-energy: -0.00361833 T1 diagnostic: 0.00041062 Norm of t2 vector: 0.72584188 P-energy: -1.81805312 Alpha-Beta: -1.36238828 Alpha-Alpha: -0.23129184 Beta-Beta: -0.22437301 Spin contamination 0.00000000 Reference energy -534.200590861677 RHF-RMP2 correlation energy -1.821671450974 !RHF-RMP2 energy -536.022262312651 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52471766 -1.79356757 -535.97060555 -1.79356757 -0.05253343 0.11D-01 0.90D-02 0 0 7375.37 2 1.56656528 -1.83783484 -536.01487282 -0.04426727 -0.00540144 0.87D-03 0.15D-02 1 1 13448.61 3 1.58878696 -1.84825956 -536.02529755 -0.01042472 -0.00116122 0.82D-03 0.13D-03 2 2 16271.08 4 1.60378243 -1.85487859 -536.03191657 -0.00661902 -0.00032118 0.23D-03 0.37D-04 3 3 19228.22 5 1.61561224 -1.85635095 -536.03338893 -0.00147236 -0.00009115 0.79D-04 0.68D-05 4 4 21831.76 6 1.62355374 -1.85703066 -536.03406865 -0.00067971 -0.00001778 0.96D-05 0.30D-05 5 5 25596.08 7 1.62712967 -1.85742020 -536.03445818 -0.00038954 -0.00000198 0.11D-05 0.35D-06 6 6 29217.83 8 1.62745955 -1.85741241 -536.03445039 0.00000779 -0.00000041 0.18D-06 0.88D-07 6 2 32482.97 9 1.62772037 -1.85745202 -536.03449000 -0.00003961 -0.00000008 0.50D-07 0.13D-07 6 1 35219.66 10 1.62768689 -1.85744532 -536.03448330 0.00000670 -0.00000001 0.81D-08 0.27D-08 6 4 39875.93 11 1.62773214 -1.85744846 -536.03448644 -0.00000314 0.00000000 0.11D-08 0.54D-09 6 3 43907.88 12 1.62773185 -1.85744693 -536.03448491 0.00000153 0.00000000 0.28D-09 0.84D-10 6 5 48670.76 Norm of t1 vector: 0.22994825 S-energy: -0.00429870 T1 diagnostic: 0.02035825 D1 diagnostic: 0.13021602 Norm of t2 vector: 0.75819236 P-energy: -1.85314823 Alpha-Beta: -1.43892973 Alpha-Alpha: -0.20866455 Beta-Beta: -0.20555396 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 14 1 1 -0.12242870 20 1 1 -0.05111369 22 1 1 0.07655740 25 1 1 0.07018930 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.177037982208 CABS relaxation correction to RHF -0.023552879470 New reference energy -534.200590861677 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004298699111 RCCSD-F12a pair energy -2.218191212270 RCCSD-F12a correlation energy -2.222489911381 Triples (T) contribution -0.075474587107 Total correlation energy -2.297964498488 RHF-RCCSD-F12a energy -536.423080773058 RHF-RCCSD[T]-F12a energy -536.502876626642 RHF-RCCSD-T-F12a energy -536.497470758872 !RHF-RCCSD(T)-F12a energy -536.498555360165 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (12 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.34 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 9.69 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 124603.28 124412.45 75.16 102.18 5.02 7.62 0.16 0.51 REAL TIME * 146716.53 SEC DISK USED * 227.72 GB SF USED * 172.10 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.49855536 -534.17703798 -534.03376857 -527.31009497 ********************************************************************************************************************************** Variable memory released