Primary working directories : /scratch/8072727 Secondary working directories : /scratch/8072727 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/ts-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/ts-15/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 node228.cluster 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 C -1.7540554613 -1.1022597897 1.2184549731 H -2.013521856 -2.1141381869 0.8942397459 H -1.2281355082 -1.166545895 2.169465917 H -2.6715021785 -0.537654676 1.3611071611 C -0.871978111 -0.4442319517 0.1933775259 H -0.4533301758 0.7219246576 0.6574762744 C 0.471014134 -1.0562416713 -0.1078115645 H 0.3919468363 -1.7301038466 -0.965209437 C 1.5260937595 0.0224508019 -0.4083440139 H 1.2380772519 0.5706683678 -1.3093347887 C 2.9233069397 -0.5404900062 -0.5357671922 H 2.9590185651 -1.2604776218 -1.3525300571 H 3.6385666418 0.2534808008 -0.7415690396 H 3.2187239483 -1.0463484626 0.3836814678 O -1.4738352235 -0.1478076603 -1.0253874326 O -2.5903258445 0.7084835876 -0.815156014 H -2.1921499817 1.5738314831 -0.9674592383 H 0.8009742611 -1.6383727994 0.752898728 O 1.5419927955 0.9317271475 0.6822368943 O 0.3482072074 1.6393367212 0.6834760904 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.02 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.15 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/node228.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:59:39 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1820000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 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 C 6.00 -3.314684441 -2.082969128 2.302546203 2 H 1.00 -3.805004867 -3.995142177 1.689868216 3 H 1.00 -2.320839763 -2.204452261 4.099696435 4 H 1.00 -5.048407477 -1.016020091 2.572119770 5 C 6.00 -1.647799822 -0.839476728 0.365430564 6 H 1.00 -0.856669879 1.364239890 1.242450097 7 C 6.00 0.890087717 -1.996007487 -0.203734331 8 H 1.00 0.740672179 -3.269422449 -1.823981495 9 C 6.00 2.883899256 0.042425867 -0.771658354 10 H 1.00 2.339626936 1.078406927 -2.474284165 11 C 6.00 5.524249514 -1.021378088 -1.012453263 12 H 1.00 5.591734706 -2.381957500 -2.555911392 13 H 1.00 6.875894464 0.479009293 -1.401362392 14 H 1.00 6.082506755 -1.977312032 0.725052896 15 O 8.00 -2.785144935 -0.279315998 -1.937701426 16 O 8.00 -4.895006437 1.338839949 -1.540421621 17 H 1.00 -4.142563104 2.974110480 -1.828233004 18 H 1.00 1.513621992 -3.096075892 1.422772401 19 O 8.00 2.913944080 1.760709138 1.289240887 20 O 8.00 0.658016259 3.097897440 1.291582628 Bond lengths in Bohr (Angstrom) 1-2 2.066928689 1-3 2.057239498 1-4 2.053495975 1-5 2.842040584 5-6 2.500283340 ( 1.093771555) ( 1.088644256) ( 1.086663269) ( 1.503943104) ( 1.323092959) 5- 7 2.846468907 5-15 2.629020904 6-20 2.302662937 7- 8 2.066182843 7- 9 2.907409962 ( 1.506286472) ( 1.391217944) ( 1.218516747) ( 1.093376870) ( 1.538535089) 7-18 2.060211065 9-10 2.066016401 9-11 2.856765746 9-19 2.683413082 11-12 2.058638769 ( 1.090216741) ( 1.093288793) ( 1.511735324) ( 1.420001046) ( 1.089384718) 11-13 2.056539977 11-14 2.060191376 15-16 2.688452245 16-17 1.822941598 19-20 2.622458460 ( 1.088274085) ( 1.090206322) ( 1.422667655) ( 0.964659147) ( 1.387745249) Bond angles 1- 5- 6 109.39857180 1- 5- 7 118.77967846 1- 5-15 115.88701680 2- 1- 3 108.59732156 2-1-4 108.62097818 2-1-5 109.99091633 3-1-4 108.89718587 3-1-5 109.75009830 4- 1- 5 110.93576635 5- 6-20 151.54740826 5- 7- 8 110.04354674 5- 7- 9 111.44562432 5- 7-18 109.20404326 5-15-16 109.77313500 6- 5- 7 98.40297965 6- 5-15 104.85521043 6-20-19 100.48288752 7- 5-15 107.28438168 7- 9-10 109.38334439 7- 9-11 112.90478569 7- 9-19 107.85482866 8- 7- 9 109.17899024 8- 7-18 108.17345393 9- 7-18 108.72530667 9-11-12 109.85278565 9-11-13 110.59226005 9-11-14 110.61851198 9-19-20 108.51544057 10- 9-11 111.14600438 10- 9-19 108.34809162 11- 9-19 107.02778329 12-11-13 108.59351471 12-11-14 108.46753157 13-11-14 108.65779439 15-16-17 101.10834700 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.54619008 Eigenvalues of metric 1 0.201E+00 0.211E+00 0.225E+00 0.272E+00 0.292E+00 0.341E+00 0.354E+00 0.356E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.864 MB (compressed) written to integral file ( 66.0%) Node minimum: 1.049 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1394452. AND WROTE 160674. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.09 SEC SORT2 READ 1110436. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 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 * 0.62 0.47 REAL TIME * 0.99 SEC DISK USED * 33.65 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: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-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: 37 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 -488.53998492 1381.184285 0.12941 -1.37324 -0.48645 0 start 2 0.000D+00 0.753D-02 -488.62281460 1378.692240 0.08758 -0.57695 -0.23594 1 diag,B 3 0.123D-01 0.247D-02 -488.63604748 1377.291050 0.10077 -0.50225 -0.18384 2 diag,B 4 0.431D-02 0.103D-02 -488.64097847 1376.887202 0.15125 -0.43211 -0.14192 3 diag,B 5 0.251D-02 0.580D-03 -488.64373439 1376.827617 0.21905 -0.40514 -0.11828 4 diag,B 6 0.200D-02 0.397D-03 -488.64573921 1376.787005 0.30341 -0.35699 -0.10394 5 diag,B 7 0.224D-02 0.266D-03 -488.64659715 1376.754888 0.35983 -0.30975 -0.09623 6 fixocc 8 0.142D-02 0.175D-03 -488.64712227 1376.722019 0.43196 -0.25518 -0.08923 7 diag,B 9 0.175D-02 0.710D-04 -488.64716370 1376.730439 0.44548 -0.24087 -0.08553 8 diag,B 10 0.353D-03 0.310D-04 -488.64717333 1376.723725 0.45427 -0.23586 -0.08430 9 orth 11 0.199D-03 0.154D-04 -488.64717573 1376.723907 0.45660 -0.23435 -0.08367 9 diag,B 12 0.661D-04 0.103D-04 -488.64717715 1376.724251 0.45732 -0.23385 -0.08356 9 diag,B 13 0.472D-04 0.781D-05 -488.64717826 1376.724786 0.45752 -0.23346 -0.08359 9 diag,B 14 0.436D-04 0.637D-05 -488.64717952 1376.724529 0.45796 -0.23265 -0.08354 9 diag,B 15 0.647D-04 0.458D-05 -488.64718037 1376.724302 0.45822 -0.23231 -0.08348 9 diag,B 16 0.698D-04 0.272D-05 -488.64718062 1376.724063 0.45883 -0.23209 -0.08340 9 diag,B 17 0.499D-04 0.952D-06 -488.64718064 1376.724134 0.45906 -0.23198 -0.08335 9 diag,B 18 0.129D-04 0.343D-06 -488.64718064 1376.724113 0.45909 -0.23197 -0.08335 9 diag,B 19 0.252D-05 0.127D-06 -488.64718064 1376.724112 0.45909 -0.23197 -0.08335 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.647180640020 Nuclear energy 510.54619008 One-electron energy -1687.55542655 Two-electron energy 688.36205583 Virial quotient -1.00880686 !RHF STATE 1.1 Dipole moment 0.45909162 -0.23196666 -0.08335440 Dipole moment /Debye 1.16681808 -0.58956181 -0.21185188 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.336132 -20.335240 -20.316998 -20.315999 -11.120549 -11.090228 -11.061707 -11.058630 -11.046500 -1.430379 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.412114 -1.161966 -1.132957 -1.014475 -0.963460 -0.915732 -0.781264 -0.745312 -0.664730 -0.620703 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.605905 -0.593519 -0.564793 -0.554663 -0.537455 -0.525107 -0.510410 -0.498218 -0.497015 -0.477013 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.446194 -0.436938 -0.405181 -0.371294 -0.359808 -0.337345 -0.339445 0.459724 0.469476 HOMO 37.1 -0.339445 = -9.2368eV LUMO 38.1 0.459724 = 12.5097eV LUMO-HOMO 0.799169 = 21.7465eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 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 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.85 0.23 0.47 REAL TIME * 1.57 SEC DISK USED * 98.06 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 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 C 6.00 -3.314684441 -2.082969128 2.302546203 2 H 1.00 -3.805004867 -3.995142177 1.689868216 3 H 1.00 -2.320839763 -2.204452261 4.099696435 4 H 1.00 -5.048407477 -1.016020091 2.572119770 5 C 6.00 -1.647799822 -0.839476728 0.365430564 6 H 1.00 -0.856669879 1.364239890 1.242450097 7 C 6.00 0.890087717 -1.996007487 -0.203734331 8 H 1.00 0.740672179 -3.269422449 -1.823981495 9 C 6.00 2.883899256 0.042425867 -0.771658354 10 H 1.00 2.339626936 1.078406927 -2.474284165 11 C 6.00 5.524249514 -1.021378088 -1.012453263 12 H 1.00 5.591734706 -2.381957500 -2.555911392 13 H 1.00 6.875894464 0.479009293 -1.401362392 14 H 1.00 6.082506755 -1.977312032 0.725052896 15 O 8.00 -2.785144935 -0.279315998 -1.937701426 16 O 8.00 -4.895006437 1.338839949 -1.540421621 17 H 1.00 -4.142563104 2.974110480 -1.828233004 18 H 1.00 1.513621992 -3.096075892 1.422772401 19 O 8.00 2.913944080 1.760709138 1.289240887 20 O 8.00 0.658016259 3.097897440 1.291582628 Bond lengths in Bohr (Angstrom) 1-2 2.066928689 1-3 2.057239498 1-4 2.053495975 1-5 2.842040584 5-6 2.500283340 ( 1.093771555) ( 1.088644256) ( 1.086663269) ( 1.503943104) ( 1.323092959) 5- 7 2.846468907 5-15 2.629020904 6-20 2.302662937 7- 8 2.066182843 7- 9 2.907409962 ( 1.506286472) ( 1.391217944) ( 1.218516747) ( 1.093376870) ( 1.538535089) 7-18 2.060211065 9-10 2.066016401 9-11 2.856765746 9-19 2.683413082 11-12 2.058638769 ( 1.090216741) ( 1.093288793) ( 1.511735324) ( 1.420001046) ( 1.089384718) 11-13 2.056539977 11-14 2.060191376 15-16 2.688452245 16-17 1.822941598 19-20 2.622458460 ( 1.088274085) ( 1.090206322) ( 1.422667655) ( 0.964659147) ( 1.387745249) Bond angles 1- 5- 6 109.39857180 1- 5- 7 118.77967846 1- 5-15 115.88701680 2- 1- 3 108.59732156 2-1-4 108.62097818 2-1-5 109.99091633 3-1-4 108.89718587 3-1-5 109.75009830 4- 1- 5 110.93576635 5- 6-20 151.54740826 5- 7- 8 110.04354674 5- 7- 9 111.44562432 5- 7-18 109.20404326 5-15-16 109.77313500 6- 5- 7 98.40297965 6- 5-15 104.85521043 6-20-19 100.48288752 7- 5-15 107.28438168 7- 9-10 109.38334439 7- 9-11 112.90478569 7- 9-19 107.85482866 8- 7- 9 109.17899024 8- 7-18 108.17345393 9- 7-18 108.72530667 9-11-12 109.85278565 9-11-13 110.59226005 9-11-14 110.61851198 9-19-20 108.51544057 10- 9-11 111.14600438 10- 9-19 108.34809162 11- 9-19 107.02778329 12-11-13 108.59351471 12-11-14 108.46753157 13-11-14 108.65779439 15-16-17 101.10834700 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.54619008 Eigenvalues of metric 1 0.163E-02 0.281E-02 0.404E-02 0.451E-02 0.934E-02 0.104E-01 0.116E-01 0.134E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 464.519 MB (compressed) written to integral file ( 43.7%) Node minimum: 58.458 MB, node maximum: 101.450 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 132604563. AND WROTE 16705987. INTEGRALS IN 49 RECORDS. CPU TIME: 3.08 SEC, REAL TIME: 3.71 SEC SORT2 READ 116358186. AND WROTE 135655156. INTEGRALS IN 1617 RECORDS. CPU TIME: 0.43 SEC, REAL TIME: 0.67 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 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 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 6.94 6.09 0.23 0.47 REAL TIME * 8.82 SEC DISK USED * 1.96 GB SF USED * 0.01 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: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-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: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 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> = 0.999649 <11.1|11.1> = 0.999679 <12.1|12.1> = 0.999619 <13.1|13.1> = 0.999602 <14.1|14.1> = 0.999767 <15.1|15.1> = 0.999800 <16.1|16.1> = 0.999812 <17.1|17.1> = 0.999474 <18.1|18.1> = 0.999202 <19.1|19.1> = 0.998603 <20.1|20.1> = 0.997930 <21.1|21.1> = 0.998318 <22.1|22.1> = 0.998336 <23.1|23.1> = 0.998329 <24.1|24.1> = 0.998936 <25.1|25.1> = 0.997722 <26.1|26.1> = 0.999284 <27.1|27.1> = 0.998576 <28.1|28.1> = 0.997831 <29.1|29.1> = 0.998318 <30.1|30.1> = 0.998055 <31.1|31.1> = 0.998019 <32.1|32.1> = 0.997698 <33.1|33.1> = 0.997176 <34.1|34.1> = 0.995743 <35.1|35.1> = 0.996303 <36.1|36.1> = 0.996146 <37.1|37.1> = 0.996370 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 -494.29269869 1383.730867 0.45045 -0.27080 -0.06658 0 start 2 0.000D+00 0.126D-01 -494.85676272 1371.910551 0.42321 -0.23742 -0.08087 1 diag,B 3 0.208D-01 0.279D-02 -494.90743171 1373.035258 0.44894 -0.44136 -0.14273 2 diag,B 4 0.639D-02 0.104D-02 -494.91716323 1372.522473 0.43436 -0.42588 -0.15508 3 diag,B 5 0.243D-02 0.383D-03 -494.91978431 1372.535877 0.41218 -0.49533 -0.17659 4 diag,B 6 0.109D-02 0.182D-03 -494.92065160 1372.606700 0.38301 -0.52002 -0.18410 5 diag,B 7 0.525D-03 0.100D-03 -494.92113654 1372.602473 0.35673 -0.55249 -0.19045 6 diag,B 8 0.253D-03 0.883D-04 -494.92169970 1372.617941 0.31481 -0.59114 -0.19672 7 orth 9 0.307D-03 0.728D-04 -494.92250002 1372.645940 0.23750 -0.66250 -0.20580 8 diag,B 10 0.556D-03 0.513D-04 -494.92305420 1372.662664 0.14563 -0.74047 -0.21477 9 diag,B 11 0.644D-03 0.305D-04 -494.92316878 1372.673644 0.10959 -0.76963 -0.21634 9 diag,B 12 0.263D-03 0.164D-04 -494.92321105 1372.678775 0.07560 -0.79655 -0.21889 9 diag,B 13 0.249D-03 0.100D-04 -494.92321305 1372.682016 0.07638 -0.79557 -0.21817 9 diag,B 14 0.321D-04 0.517D-05 -494.92321440 1372.682203 0.07227 -0.79885 -0.21839 9 diag,B 15 0.322D-04 0.220D-05 -494.92321474 1372.683029 0.07119 -0.79969 -0.21840 9 diag,B 16 0.111D-04 0.118D-05 -494.92321482 1372.682899 0.07116 -0.79971 -0.21834 9 diag,B 17 0.397D-05 0.739D-06 -494.92321486 1372.682885 0.07117 -0.79967 -0.21834 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.923214857456 Nuclear energy 510.54619008 One-electron energy -1691.81084741 Two-electron energy 686.34144247 Virial quotient -1.00033041 !RHF STATE 1.1 Dipole moment 0.07116738 -0.79966798 -0.21833675 Dipole moment /Debye 0.18087758 -2.03242014 -0.55492033 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.644639 -20.639062 -20.615369 -20.612613 -11.319397 -11.295334 -11.249433 -11.242718 -11.234215 -1.512302 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.485191 -1.257486 -1.189751 -1.075464 -1.015504 -0.962027 -0.828684 -0.815301 -0.735815 -0.725833 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.679490 -0.657779 -0.643131 -0.625727 -0.604488 -0.577187 -0.574481 -0.560701 -0.554537 -0.543377 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.519830 -0.505200 -0.493456 -0.476763 -0.473066 -0.427856 -0.381539 0.176288 0.182319 HOMO 37.1 -0.381539 = -10.3822eV LUMO 38.1 0.176288 = 4.7970eV LUMO-HOMO 0.557826 = 15.1792eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 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 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 12.91 5.96 6.09 0.23 0.47 REAL TIME * 15.30 SEC DISK USED * 2.00 GB SF USED * 0.13 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 C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 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 C 6.00 -3.314684441 -2.082969128 2.302546203 2 H 1.00 -3.805004867 -3.995142177 1.689868216 3 H 1.00 -2.320839763 -2.204452261 4.099696435 4 H 1.00 -5.048407477 -1.016020091 2.572119770 5 C 6.00 -1.647799822 -0.839476728 0.365430564 6 H 1.00 -0.856669879 1.364239890 1.242450097 7 C 6.00 0.890087717 -1.996007487 -0.203734331 8 H 1.00 0.740672179 -3.269422449 -1.823981495 9 C 6.00 2.883899256 0.042425867 -0.771658354 10 H 1.00 2.339626936 1.078406927 -2.474284165 11 C 6.00 5.524249514 -1.021378088 -1.012453263 12 H 1.00 5.591734706 -2.381957500 -2.555911392 13 H 1.00 6.875894464 0.479009293 -1.401362392 14 H 1.00 6.082506755 -1.977312032 0.725052896 15 O 8.00 -2.785144935 -0.279315998 -1.937701426 16 O 8.00 -4.895006437 1.338839949 -1.540421621 17 H 1.00 -4.142563104 2.974110480 -1.828233004 18 H 1.00 1.513621992 -3.096075892 1.422772401 19 O 8.00 2.913944080 1.760709138 1.289240887 20 O 8.00 0.658016259 3.097897440 1.291582628 Bond lengths in Bohr (Angstrom) 1-2 2.066928689 1-3 2.057239498 1-4 2.053495975 1-5 2.842040584 5-6 2.500283340 ( 1.093771555) ( 1.088644256) ( 1.086663269) ( 1.503943104) ( 1.323092959) 5- 7 2.846468907 5-15 2.629020904 6-20 2.302662937 7- 8 2.066182843 7- 9 2.907409962 ( 1.506286472) ( 1.391217944) ( 1.218516747) ( 1.093376870) ( 1.538535089) 7-18 2.060211065 9-10 2.066016401 9-11 2.856765746 9-19 2.683413082 11-12 2.058638769 ( 1.090216741) ( 1.093288793) ( 1.511735324) ( 1.420001046) ( 1.089384718) 11-13 2.056539977 11-14 2.060191376 15-16 2.688452245 16-17 1.822941598 19-20 2.622458460 ( 1.088274085) ( 1.090206322) ( 1.422667655) ( 0.964659147) ( 1.387745249) Bond angles 1- 5- 6 109.39857180 1- 5- 7 118.77967846 1- 5-15 115.88701680 2- 1- 3 108.59732156 2-1-4 108.62097818 2-1-5 109.99091633 3-1-4 108.89718587 3-1-5 109.75009830 4- 1- 5 110.93576635 5- 6-20 151.54740826 5- 7- 8 110.04354674 5- 7- 9 111.44562432 5- 7-18 109.20404326 5-15-16 109.77313500 6- 5- 7 98.40297965 6- 5-15 104.85521043 6-20-19 100.48288752 7- 5-15 107.28438168 7- 9-10 109.38334439 7- 9-11 112.90478569 7- 9-19 107.85482866 8- 7- 9 109.17899024 8- 7-18 108.17345393 9- 7-18 108.72530667 9-11-12 109.85278565 9-11-13 110.59226005 9-11-14 110.61851198 9-19-20 108.51544057 10- 9-11 111.14600438 10- 9-19 108.34809162 11- 9-19 107.02778329 12-11-13 108.59351471 12-11-14 108.46753157 13-11-14 108.65779439 15-16-17 101.10834700 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.54619008 Eigenvalues of metric 1 0.391E-04 0.656E-04 0.121E-03 0.158E-03 0.206E-03 0.301E-03 0.352E-03 0.375E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8904.507 MB (compressed) written to integral file ( 44.0%) Node minimum: 1107.558 MB, node maximum: 1860.960 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2531700851. AND WROTE 289623494. INTEGRALS IN 835 RECORDS. CPU TIME: 54.79 SEC, REAL TIME: 64.78 SEC SORT2 READ 2011388196. AND WROTE 2330089245. INTEGRALS IN 34692 RECORDS. CPU TIME: 6.94 SEC, REAL TIME: 11.18 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 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 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 92.77 79.86 5.96 6.09 0.23 0.47 REAL TIME * 110.51 SEC DISK USED * 33.35 GB SF USED * 0.13 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: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-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: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 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> = 0.999959 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999948 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999944 <15.1|15.1> = 0.999945 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999935 <18.1|18.1> = 0.999927 <19.1|19.1> = 0.999906 <20.1|20.1> = 0.999909 <21.1|21.1> = 0.999900 <22.1|22.1> = 0.999899 <23.1|23.1> = 0.999884 <24.1|24.1> = 0.999883 <25.1|25.1> = 0.999903 <26.1|26.1> = 0.999911 <27.1|27.1> = 0.999907 <28.1|28.1> = 0.999906 <29.1|29.1> = 0.999905 <30.1|30.1> = 0.999913 <31.1|31.1> = 0.999875 <32.1|32.1> = 0.999847 <33.1|33.1> = 0.999857 <34.1|34.1> = 0.999859 <35.1|35.1> = 0.999849 <36.1|36.1> = 0.999829 <37.1|37.1> = 0.999842 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 -495.00498450 1372.693481 0.07141 -0.80202 -0.21783 0 start 2 0.000D+00 0.300D-02 -495.05640649 1373.233190 0.07256 -0.80696 -0.22257 1 diag,B 3 0.824D-02 0.481D-03 -495.05994693 1372.818489 0.07830 -0.82127 -0.22348 2 diag,B 4 0.220D-02 0.112D-03 -495.06036908 1372.761407 0.08400 -0.84326 -0.22468 3 diag,B 5 0.588D-03 0.344D-04 -495.06041897 1372.686749 0.08619 -0.85562 -0.22558 4 diag,B 6 0.164D-03 0.134D-04 -495.06042797 1372.690125 0.08527 -0.86105 -0.22554 5 diag,B 7 0.615D-04 0.681D-05 -495.06043216 1372.691055 0.08399 -0.86498 -0.22604 6 diag,B 8 0.254D-04 0.539D-05 -495.06043585 1372.691706 0.08159 -0.86779 -0.22631 7 orth 9 0.161D-04 0.427D-05 -495.06044102 1372.693521 0.07680 -0.87246 -0.22691 8 diag,B 10 0.227D-04 0.325D-05 -495.06044557 1372.694409 0.06955 -0.87865 -0.22784 9 diag,B 11 0.298D-04 0.172D-05 -495.06044671 1372.694797 0.06529 -0.88209 -0.22827 9 diag,B 12 0.165D-04 0.917D-06 -495.06044689 1372.695194 0.06336 -0.88351 -0.22851 9 diag,B 13 0.793D-05 0.426D-06 -495.06044692 1372.695335 0.06284 -0.88380 -0.22855 9 diag,B 14 0.234D-05 0.247D-06 -495.06044693 1372.695364 0.06278 -0.88384 -0.22855 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.060446926521 Nuclear energy 510.54619008 One-electron energy -1691.95431911 Two-electron energy 686.34768210 Virial quotient -1.00111878 !RHF STATE 1.1 Dipole moment 0.06278118 -0.88383542 -0.22855334 Dipole moment /Debye 0.15956339 -2.24633843 -0.58088660 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.649130 -20.641643 -20.615325 -20.614833 -11.323384 -11.294942 -11.247135 -11.238162 -11.227772 -1.514310 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.483736 -1.259842 -1.189088 -1.076277 -1.016070 -0.962453 -0.830123 -0.817528 -0.739749 -0.729472 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.682482 -0.660501 -0.647791 -0.628063 -0.607475 -0.580309 -0.577945 -0.563197 -0.556899 -0.545999 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.523020 -0.509228 -0.496438 -0.480059 -0.476610 -0.429954 -0.385068 0.044023 0.049246 HOMO 37.1 -0.385068 = -10.4782eV LUMO 38.1 0.044023 = 1.1979eV LUMO-HOMO 0.429091 = 11.6762eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 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 6.07 700 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 * 195.06 102.29 79.86 5.96 6.09 0.23 0.47 REAL TIME * 218.51 SEC DISK USED * 33.51 GB SF USED * 0.55 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: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 422.06 sec, npass= 1 Memory used: 821.42 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= 1.49D-16, Step= 2.12D-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: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 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 16.53 sec Construction of ABS: Pseudo-inverse stability 1.19E-10 Smallest eigenvalue of S 3.15E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.14E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.15E-05 (threshold= 3.15E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 8.87E-10 Smallest eigenvalue of S 1.86E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.86E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.86E-06 (threshold= 1.86E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.40 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 4.42 sec TOTAL ALPHA BETA Singles Contributions MO -0.006520928 -0.003228111 -0.003292816 Singles Contributions CABS -0.021838670 -0.011147304 -0.010691366 Pure DF-RHF relaxation -0.021714357 CPU time for singles 8.75 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 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 286.83 sec CPU time for F12 matrices 176.23 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 1.50177696 -2.04324827 -497.12540956 -2.0650E+00 4.97E-01 7.31 1 1 1 0 0 2 1.50086268 -2.04156912 -497.12373041 1.6791E-03 1.36E-04 49.13 0 0 0 1 1 3 1.50118098 -2.04189833 -497.12405962 -3.2921E-04 5.77E-07 96.01 0 0 0 2 2 4 1.50118595 -2.04189941 -497.12406069 -1.0769E-06 1.97E-09 148.36 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.50436396 -2.05223855 -497.13439983 -1.0340E-02 4.68E-04 194.82 1 1 1 1 1 6 1.50436088 -2.05223850 -497.13439979 4.5704E-08 1.50E-08 249.02 1 1 1 2 2 7 1.50436110 -2.05223852 -497.13439981 -1.9623E-08 1.53E-11 308.92 1 1 1 3 3 CPU time for iterative RMP2-F12 308.92 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.350068520 -0.305036426 -0.023593189 -0.021438905 RMP2-F12/3*C(FIX) -0.339729408 -0.297710690 -0.022030270 -0.019988448 RMP2-F12/3*C(DX) -0.344323325 -0.302197170 -0.022090416 -0.020035739 RMP2-F12/3*C(FIX,DX) -0.379921335 -0.336363577 -0.022853536 -0.020704222 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.695649075 -1.262179339 -0.218018733 -0.215451004 RMP2-F12/3C(FIX) -2.045717595 -1.567215765 -0.241611921 -0.236889909 RMP2-F12/3*C(FIX) -2.035378483 -1.559890029 -0.240049003 -0.235439451 RMP2-F12/3*C(DX) -2.039972400 -1.564376509 -0.240109148 -0.235486743 RMP2-F12/3*C(FIX,DX) -2.075570410 -1.598542916 -0.240872269 -0.236155225 Reference energy -495.060446926515 CABS relaxation correction to RHF -0.021714357396 New reference energy -495.082161283911 RMP2-F12 singles (MO) energy -0.006520927654 RMP2-F12 pair energy -2.045717595212 RMP2-F12 correlation energy -2.052238522866 RMP2-F12/3C(FIX) energy -497.134399806777 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49571311 -1.69645984 -496.75690677 -1.69645984 -0.00537245 0.33D-04 0.20D-02 1 1 1328.85 2 1.50050084 -1.70221665 -496.76266357 -0.00575681 -0.00000657 0.25D-06 0.30D-05 2 2 1393.57 3 1.50061658 -1.70229010 -496.76273703 -0.00007346 -0.00000002 0.38D-08 0.10D-07 3 3 1458.61 4 1.50061739 -1.70228958 -496.76273651 0.00000052 0.00000000 0.74D-10 0.33D-10 4 4 1534.63 Norm of t1 vector: 0.05779359 S-energy: -0.00556685 T1 diagnostic: 0.00021080 Norm of t2 vector: 0.70517891 P-energy: -1.69672274 Alpha-Beta: -1.26406909 Alpha-Alpha: -0.21786697 Beta-Beta: -0.21478668 Spin contamination 0.00000000 Reference energy -495.082161283910 RHF-RMP2 correlation energy -1.702289583719 !RHF-RMP2 energy -496.784450867629 (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 1.48233433 -1.65722423 -496.71767116 -1.65722423 -0.04889279 0.93D-02 0.85D-02 0 0 3466.35 2 1.51959709 -1.69852099 -496.75896792 -0.04129675 -0.00442080 0.45D-03 0.14D-02 1 1 5680.92 3 1.53505142 -1.70606490 -496.76651183 -0.00754391 -0.00074725 0.44D-03 0.12D-03 2 2 7902.29 4 1.54506950 -1.71165271 -496.77209963 -0.00558780 -0.00011454 0.68D-04 0.24D-04 3 3 10056.31 5 1.54902212 -1.71214156 -496.77258849 -0.00048885 -0.00003739 0.43D-04 0.30D-05 4 4 11633.23 6 1.55122037 -1.71230779 -496.77275472 -0.00016623 -0.00001384 0.13D-04 0.20D-05 5 5 13655.10 7 1.55340278 -1.71252029 -496.77296722 -0.00021250 -0.00000393 0.43D-05 0.44D-06 6 6 15692.76 8 1.55417516 -1.71252074 -496.77296767 -0.00000045 -0.00000159 0.15D-05 0.22D-06 6 2 17129.99 9 1.55477107 -1.71258682 -496.77303374 -0.00006607 -0.00000061 0.61D-06 0.67D-07 6 1 18808.78 10 1.55501474 -1.71259260 -496.77303953 -0.00000579 -0.00000019 0.17D-06 0.28D-07 6 3 20747.73 11 1.55516379 -1.71259473 -496.77304165 -0.00000212 -0.00000005 0.45D-07 0.80D-08 6 4 22529.07 12 1.55517645 -1.71258957 -496.77303649 0.00000516 -0.00000001 0.99D-08 0.27D-08 6 5 24060.88 13 1.55519544 -1.71258582 -496.77303275 0.00000375 0.00000000 0.32D-08 0.83D-09 6 6 25917.48 14 1.55517931 -1.71258361 -496.77303054 0.00000221 0.00000000 0.75D-09 0.18D-09 6 1 27874.47 15 1.55517962 -1.71258333 -496.77303026 0.00000028 0.00000000 0.21D-09 0.55D-10 6 2 29898.44 Norm of t1 vector: 0.17952543 S-energy: -0.00567470 T1 diagnostic: 0.01613078 D1 diagnostic: 0.08216653 Norm of t2 vector: 0.72315299 P-energy: -1.70690863 Alpha-Beta: -1.32085224 Alpha-Alpha: -0.19427164 Beta-Beta: -0.19178476 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 27 1 1 0.08440048 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.060446926514 CABS relaxation correction to RHF -0.021714357396 New reference energy -495.082161283910 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005674695174 RCCSD-F12a pair energy -2.045331214114 RCCSD-F12a correlation energy -2.051005909288 Triples (T) contribution -0.073073970464 Total correlation energy -2.124079879751 RHF-RCCSD-F12a energy -497.133167193198 RHF-RCCSD[T]-F12a energy -497.209552879524 RHF-RCCSD-T-F12a energy -497.204953785032 !RHF-RCCSD(T)-F12a energy -497.206241163662 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (15 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 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 7.71 700 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 * 72486.71 72291.65 102.29 79.86 5.96 6.09 0.23 0.47 REAL TIME * 82175.54 SEC DISK USED * 144.06 GB SF USED * 108.18 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.20624116 -495.06044693 -494.92321486 -488.64718064 ********************************************************************************************************************************** Variable memory released