Primary working directories : /scratch/8072708 Secondary working directories : /scratch/8072708 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/ts-via-16ooh-14/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/ts-via-16ooh-14/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 node146.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 -1.5388215135 1.6184742591 0.6472602909 H -0.886882251 2.458393911 0.8843370559 H -2.4909831677 2.0131344414 0.296536202 H -1.7037231344 1.0437492895 1.5564691684 C -0.8981220289 0.7785978977 -0.4312907764 H -0.700036654 1.3624737116 -1.333649179 C 0.434660855 0.0759695168 -0.0594377742 H 0.1225930163 -0.8348243001 -0.9569430915 C 1.7153725478 0.8139010046 -0.3410290376 H 1.7941406824 1.6636208008 0.3449668377 H 1.6314297641 1.2293570925 -1.3459897605 C 2.9600979818 -0.0607177156 -0.2364695227 H 2.8945124804 -0.9071467161 -0.9202102536 H 3.8484457582 0.5145502676 -0.4927012073 H 3.0841057785 -0.4505142149 0.7716201573 O -1.7477333375 -0.3116680988 -0.7662966754 O -0.9631381941 -1.1117408364 -1.6031118245 H -1.2332981792 -1.2079594081 0.7842168724 O 0.4985770316 -0.473775207 1.1843164418 O -0.577270436 -1.3515716958 1.4922120762 } 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= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.19 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/node146.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:51:27 ********************************************************************************************************************************** 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 -2.907951226 3.058473100 1.223144686 2 H 1.00 -1.675964565 4.645691215 1.671154844 3 H 1.00 -4.707275985 3.804272760 0.560372210 4 H 1.00 -3.219570128 1.972400307 2.941300460 5 C 6.00 -1.697204667 1.471336793 -0.815021450 6 H 1.00 -1.322877558 2.574702176 -2.520231704 7 C 6.00 0.821389976 0.143561581 -0.112321115 8 H 1.00 0.231667226 -1.577589295 -1.808360366 9 C 6.00 3.241584329 1.538049997 -0.644451484 10 H 1.00 3.390434531 3.143787700 0.651892848 11 H 1.00 3.082955457 2.323148223 -2.543552023 12 C 6.00 5.593774508 -0.114739854 -0.446862636 13 H 1.00 5.469835872 -1.714258854 -1.738945363 14 H 1.00 7.272508515 0.972359087 -0.931070346 15 H 1.00 5.828115282 -0.851348484 1.458150775 16 O 8.00 -3.302737359 -0.588967351 -1.448090852 17 O 8.00 -1.820067414 -2.100885710 -3.029442306 18 H 1.00 -2.330595797 -2.282712459 1.481955116 19 O 8.00 0.942174045 -0.895305389 2.238033728 20 O 8.00 -1.090883028 -2.554100352 2.819872154 Bond lengths in Bohr (Angstrom) 1-2 2.058583391 1-3 2.057438717 1-4 2.056385110 1-5 2.852898541 5-6 2.065254939 ( 1.089355413) ( 1.088749678) ( 1.088192133) ( 1.509688887) ( 1.092885844) 5- 7 2.932591644 5-16 2.687631905 7- 8 2.487304244 7- 9 2.843431268 7-19 2.572547621 ( 1.551860661) ( 1.422233550) ( 1.316224718) ( 1.504679022) ( 1.361333570) 8-17 2.444278068 9-10 2.069071913 9-11 2.061098057 9-12 2.881588847 12-13 2.059927084 ( 1.293456246) ( 1.094905700) ( 1.090686117) ( 1.524871143) ( 1.090066465) 12-14 2.057763125 12-15 2.055865747 16-17 2.642892301 18-20 1.844061045 19-20 2.687649111 ( 1.088921347) ( 1.087917298) ( 1.398558371) ( 0.975835077) ( 1.422242655) Bond angles 1- 5- 6 111.68944692 1- 5- 7 116.43464237 1- 5-16 109.95179731 2- 1- 3 108.30056489 2-1-4 108.42532467 2-1-5 109.29523765 3-1-4 109.15179725 3-1-5 110.03977231 4- 1- 5 111.55559589 5- 7- 8 86.92112759 5- 7- 9 117.65228870 5- 7-19 116.23691542 5-16-17 104.14337437 6- 5- 7 106.50337249 6- 5-16 108.86504202 7- 5-16 102.85023924 7- 8-17 133.45669431 7- 9-10 108.94028686 7- 9-11 107.08176087 7- 9-12 113.61921849 7-19-20 114.29981393 8- 7- 9 114.42831280 8- 7-19 110.77366518 8-17-16 92.83850762 9- 7-19 109.21201013 9-12-13 110.68619616 9-12-14 110.29054674 9-12-15 111.22864423 10- 9-11 106.69119310 10- 9-12 110.08676902 11- 9-12 110.15026507 13-12-14 108.16188023 13-12-15 108.05111798 14-12-15 108.32072155 18-20-19 105.10800844 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 519.96078335 Eigenvalues of metric 1 0.202E+00 0.209E+00 0.238E+00 0.258E+00 0.299E+00 0.340E+00 0.349E+00 0.352E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 74.3%) Node minimum: 1.049 MB, node maximum: 1.049 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 1405574. AND WROTE 165801. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC SORT2 READ 1156423. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 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 * 0.44 0.33 REAL TIME * 0.95 SEC DISK USED * 33.87 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 -488.51028305 1396.749312 0.83395 2.03367 0.34816 0 start 2 0.000D+00 0.748D-02 -488.59045163 1395.971061 0.41899 1.13837 -0.15179 1 diag,B 3 0.125D-01 0.239D-02 -488.60339992 1394.884389 0.37818 1.03278 -0.16113 2 diag,B 4 0.399D-02 0.117D-02 -488.61114575 1394.556483 0.30772 0.93914 -0.27370 3 diag,B 5 0.317D-02 0.785D-03 -488.61673142 1394.482092 0.26335 0.93471 -0.35955 4 diag,B 6 0.272D-02 0.644D-03 -488.62325472 1394.400330 0.18444 0.93107 -0.46728 5 diag,B 7 0.427D-02 0.460D-03 -488.62507867 1394.417885 0.13572 0.90661 -0.53761 6 fixocc 8 0.154D-02 0.371D-03 -488.62701925 1394.316637 0.07154 0.90040 -0.58890 7 diag,B 9 0.318D-02 0.219D-03 -488.62719843 1394.387583 0.05157 0.87663 -0.62448 8 diag,B 10 0.892D-03 0.136D-03 -488.62737136 1394.359377 0.03275 0.87572 -0.64070 9 orth 11 0.858D-03 0.574D-04 -488.62739996 1394.360505 0.02822 0.87510 -0.64447 9 diag,B 12 0.196D-03 0.447D-04 -488.62742595 1394.362499 0.02565 0.87431 -0.64789 9 diag,B 13 0.199D-03 0.400D-04 -488.62745853 1394.363113 0.02380 0.87385 -0.64989 9 diag,B 14 0.267D-03 0.344D-04 -488.62750886 1394.367676 0.02047 0.87116 -0.65445 9 diag,B 15 0.481D-03 0.330D-04 -488.62757300 1394.362760 0.01172 0.86769 -0.66286 9 diag,B 16 0.814D-03 0.217D-04 -488.62760836 1394.367349 0.00624 0.86415 -0.66949 9 diag,B 17 0.745D-03 0.144D-04 -488.62761854 1394.366032 0.00096 0.86249 -0.67497 9 diag,B 18 0.548D-03 0.617D-05 -488.62761937 1394.367986 0.00036 0.86191 -0.67587 9 diag,B 19 0.144D-03 0.144D-05 -488.62761938 1394.367805 0.00031 0.86193 -0.67588 9 diag,B 20 0.175D-04 0.733D-06 -488.62761939 1394.367904 0.00033 0.86188 -0.67587 9 orth 21 0.315D-05 0.279D-06 -488.62761939 1394.367896 0.00030 0.86188 -0.67589 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.627619386591 Nuclear energy 519.96078335 One-electron energy -1705.77235058 Two-electron energy 697.18394784 Virial quotient -1.00874438 !RHF STATE 1.1 Dipole moment 0.00029795 0.86187638 -0.67589007 Dipole moment /Debye 0.00075726 2.19052778 -1.71782868 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.369468 -20.363253 -20.318694 -20.306108 -11.125553 -11.103664 -11.067289 -11.064907 -11.044927 -1.460353 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.411899 -1.167407 -1.141186 -1.018488 -0.984058 -0.898172 -0.817508 -0.750734 -0.650305 -0.644208 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.624792 -0.586906 -0.580368 -0.556062 -0.532979 -0.517965 -0.512011 -0.496917 -0.489476 -0.484901 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.465126 -0.438796 -0.419856 -0.403542 -0.354450 -0.319845 -0.420104 0.438472 0.454038 HOMO 37.1 -0.420104 = -11.4316eV LUMO 38.1 0.438472 = 11.9314eV LUMO-HOMO 0.858576 = 23.3631eV ********************************************************************************************************************************** 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 * 0.60 0.16 0.33 REAL TIME * 1.30 SEC DISK USED * 98.27 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 -2.907951226 3.058473100 1.223144686 2 H 1.00 -1.675964565 4.645691215 1.671154844 3 H 1.00 -4.707275985 3.804272760 0.560372210 4 H 1.00 -3.219570128 1.972400307 2.941300460 5 C 6.00 -1.697204667 1.471336793 -0.815021450 6 H 1.00 -1.322877558 2.574702176 -2.520231704 7 C 6.00 0.821389976 0.143561581 -0.112321115 8 H 1.00 0.231667226 -1.577589295 -1.808360366 9 C 6.00 3.241584329 1.538049997 -0.644451484 10 H 1.00 3.390434531 3.143787700 0.651892848 11 H 1.00 3.082955457 2.323148223 -2.543552023 12 C 6.00 5.593774508 -0.114739854 -0.446862636 13 H 1.00 5.469835872 -1.714258854 -1.738945363 14 H 1.00 7.272508515 0.972359087 -0.931070346 15 H 1.00 5.828115282 -0.851348484 1.458150775 16 O 8.00 -3.302737359 -0.588967351 -1.448090852 17 O 8.00 -1.820067414 -2.100885710 -3.029442306 18 H 1.00 -2.330595797 -2.282712459 1.481955116 19 O 8.00 0.942174045 -0.895305389 2.238033728 20 O 8.00 -1.090883028 -2.554100352 2.819872154 Bond lengths in Bohr (Angstrom) 1-2 2.058583391 1-3 2.057438717 1-4 2.056385110 1-5 2.852898541 5-6 2.065254939 ( 1.089355413) ( 1.088749678) ( 1.088192133) ( 1.509688887) ( 1.092885844) 5- 7 2.932591644 5-16 2.687631905 7- 8 2.487304244 7- 9 2.843431268 7-19 2.572547621 ( 1.551860661) ( 1.422233550) ( 1.316224718) ( 1.504679022) ( 1.361333570) 8-17 2.444278068 9-10 2.069071913 9-11 2.061098057 9-12 2.881588847 12-13 2.059927084 ( 1.293456246) ( 1.094905700) ( 1.090686117) ( 1.524871143) ( 1.090066465) 12-14 2.057763125 12-15 2.055865747 16-17 2.642892301 18-20 1.844061045 19-20 2.687649111 ( 1.088921347) ( 1.087917298) ( 1.398558371) ( 0.975835077) ( 1.422242655) Bond angles 1- 5- 6 111.68944692 1- 5- 7 116.43464237 1- 5-16 109.95179731 2- 1- 3 108.30056489 2-1-4 108.42532467 2-1-5 109.29523765 3-1-4 109.15179725 3-1-5 110.03977231 4- 1- 5 111.55559589 5- 7- 8 86.92112759 5- 7- 9 117.65228870 5- 7-19 116.23691542 5-16-17 104.14337437 6- 5- 7 106.50337249 6- 5-16 108.86504202 7- 5-16 102.85023924 7- 8-17 133.45669431 7- 9-10 108.94028686 7- 9-11 107.08176087 7- 9-12 113.61921849 7-19-20 114.29981393 8- 7- 9 114.42831280 8- 7-19 110.77366518 8-17-16 92.83850762 9- 7-19 109.21201013 9-12-13 110.68619616 9-12-14 110.29054674 9-12-15 111.22864423 10- 9-11 106.69119310 10- 9-12 110.08676902 11- 9-12 110.15026507 13-12-14 108.16188023 13-12-15 108.05111798 14-12-15 108.32072155 18-20-19 105.10800844 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 519.96078335 Eigenvalues of metric 1 0.182E-02 0.251E-02 0.428E-02 0.544E-02 0.744E-02 0.100E-01 0.130E-01 0.130E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 482.345 MB (compressed) written to integral file ( 44.5%) Node minimum: 66.322 MB, node maximum: 71.565 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 135280499. AND WROTE 17195216. INTEGRALS IN 50 RECORDS. CPU TIME: 2.37 SEC, REAL TIME: 2.99 SEC SORT2 READ 119767882. AND WROTE 135655156. INTEGRALS IN 1771 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.45 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 * 5.07 4.47 0.16 0.33 REAL TIME * 6.84 SEC DISK USED * 1.97 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> = 0.999687 <11.1|11.1> = 0.999653 <12.1|12.1> = 0.999646 <13.1|13.1> = 0.999560 <14.1|14.1> = 0.999817 <15.1|15.1> = 0.999800 <16.1|16.1> = 0.999712 <17.1|17.1> = 0.999635 <18.1|18.1> = 0.998968 <19.1|19.1> = 0.998494 <20.1|20.1> = 0.998677 <21.1|21.1> = 0.998161 <22.1|22.1> = 0.998733 <23.1|23.1> = 0.998609 <24.1|24.1> = 0.997540 <25.1|25.1> = 0.999045 <26.1|26.1> = 0.997913 <27.1|27.1> = 0.998207 <28.1|28.1> = 0.998328 <29.1|29.1> = 0.997450 <30.1|30.1> = 0.997959 <31.1|31.1> = 0.998861 <32.1|32.1> = 0.997421 <33.1|33.1> = 0.997585 <34.1|34.1> = 0.997011 <35.1|35.1> = 0.996367 <36.1|36.1> = 0.995765 <37.1|37.1> = 0.995831 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 -494.27509214 1401.348850 0.04242 0.88125 -0.66369 0 start 2 0.000D+00 0.126D-01 -494.83815585 1390.055871 0.03529 0.78365 -0.52702 1 diag,B 3 0.210D-01 0.277D-02 -494.88679150 1390.585649 0.11461 1.09796 -0.61153 2 diag,B 4 0.648D-02 0.999D-03 -494.89559817 1390.136007 0.12194 1.13078 -0.61873 3 diag,B 5 0.241D-02 0.366D-03 -494.89773946 1390.063378 0.16061 1.20896 -0.59586 4 diag,B 6 0.103D-02 0.162D-03 -494.89839334 1390.116315 0.18538 1.23296 -0.58190 5 diag,B 7 0.491D-03 0.815D-04 -494.89870154 1390.094423 0.20444 1.24731 -0.55888 6 diag,B 8 0.197D-03 0.708D-04 -494.89901966 1390.097817 0.22710 1.25722 -0.53731 7 orth 9 0.209D-03 0.595D-04 -494.89951776 1390.098807 0.26796 1.27452 -0.49622 8 diag,B 10 0.382D-03 0.471D-04 -494.90006712 1390.086922 0.32966 1.29806 -0.43811 9 diag,B 11 0.580D-03 0.328D-04 -494.90030098 1390.085290 0.36437 1.31123 -0.40690 9 diag,B 12 0.359D-03 0.245D-04 -494.90049075 1390.084774 0.40667 1.32729 -0.36969 9 diag,B 13 0.449D-03 0.143D-04 -494.90054301 1390.084837 0.42930 1.33594 -0.34952 9 diag,B 14 0.256D-03 0.749D-05 -494.90055140 1390.087083 0.43769 1.33909 -0.34206 9 diag,B 15 0.977D-04 0.381D-05 -494.90055213 1390.086446 0.44086 1.34008 -0.33891 9 diag,B 16 0.372D-04 0.252D-05 -494.90055232 1390.086904 0.44008 1.33979 -0.33957 9 diag,B 17 0.123D-04 0.175D-05 -494.90055240 1390.086841 0.44044 1.33983 -0.33920 9 diag,B 18 0.664D-05 0.833D-06 -494.90055243 1390.086770 0.44019 1.33963 -0.33943 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.900552430762 Nuclear energy 519.96078335 One-electron energy -1709.90472084 Two-electron energy 695.04338506 Virial quotient -1.00027922 !RHF STATE 1.1 Dipole moment 0.44018642 1.33963495 -0.33943224 Dipole moment /Debye 1.11876901 3.40478940 -0.86269419 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.651562 -20.647227 -20.642571 -20.628490 -11.330066 -11.317963 -11.257266 -11.247342 -11.234346 -1.526967 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.502158 -1.259154 -1.205987 -1.079703 -1.035303 -0.951786 -0.868843 -0.828541 -0.726115 -0.712193 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.700595 -0.659603 -0.656972 -0.635043 -0.616443 -0.586912 -0.578356 -0.570298 -0.563471 -0.540650 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.521978 -0.508978 -0.503737 -0.493704 -0.454135 -0.449789 -0.429420 0.163902 0.181923 HOMO 37.1 -0.429420 = -11.6851eV LUMO 38.1 0.163902 = 4.4600eV LUMO-HOMO 0.593322 = 16.1451eV ********************************************************************************************************************************** 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 * 8.81 3.74 4.47 0.16 0.33 REAL TIME * 10.87 SEC DISK USED * 2.02 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 -2.907951226 3.058473100 1.223144686 2 H 1.00 -1.675964565 4.645691215 1.671154844 3 H 1.00 -4.707275985 3.804272760 0.560372210 4 H 1.00 -3.219570128 1.972400307 2.941300460 5 C 6.00 -1.697204667 1.471336793 -0.815021450 6 H 1.00 -1.322877558 2.574702176 -2.520231704 7 C 6.00 0.821389976 0.143561581 -0.112321115 8 H 1.00 0.231667226 -1.577589295 -1.808360366 9 C 6.00 3.241584329 1.538049997 -0.644451484 10 H 1.00 3.390434531 3.143787700 0.651892848 11 H 1.00 3.082955457 2.323148223 -2.543552023 12 C 6.00 5.593774508 -0.114739854 -0.446862636 13 H 1.00 5.469835872 -1.714258854 -1.738945363 14 H 1.00 7.272508515 0.972359087 -0.931070346 15 H 1.00 5.828115282 -0.851348484 1.458150775 16 O 8.00 -3.302737359 -0.588967351 -1.448090852 17 O 8.00 -1.820067414 -2.100885710 -3.029442306 18 H 1.00 -2.330595797 -2.282712459 1.481955116 19 O 8.00 0.942174045 -0.895305389 2.238033728 20 O 8.00 -1.090883028 -2.554100352 2.819872154 Bond lengths in Bohr (Angstrom) 1-2 2.058583391 1-3 2.057438717 1-4 2.056385110 1-5 2.852898541 5-6 2.065254939 ( 1.089355413) ( 1.088749678) ( 1.088192133) ( 1.509688887) ( 1.092885844) 5- 7 2.932591644 5-16 2.687631905 7- 8 2.487304244 7- 9 2.843431268 7-19 2.572547621 ( 1.551860661) ( 1.422233550) ( 1.316224718) ( 1.504679022) ( 1.361333570) 8-17 2.444278068 9-10 2.069071913 9-11 2.061098057 9-12 2.881588847 12-13 2.059927084 ( 1.293456246) ( 1.094905700) ( 1.090686117) ( 1.524871143) ( 1.090066465) 12-14 2.057763125 12-15 2.055865747 16-17 2.642892301 18-20 1.844061045 19-20 2.687649111 ( 1.088921347) ( 1.087917298) ( 1.398558371) ( 0.975835077) ( 1.422242655) Bond angles 1- 5- 6 111.68944692 1- 5- 7 116.43464237 1- 5-16 109.95179731 2- 1- 3 108.30056489 2-1-4 108.42532467 2-1-5 109.29523765 3-1-4 109.15179725 3-1-5 110.03977231 4- 1- 5 111.55559589 5- 7- 8 86.92112759 5- 7- 9 117.65228870 5- 7-19 116.23691542 5-16-17 104.14337437 6- 5- 7 106.50337249 6- 5-16 108.86504202 7- 5-16 102.85023924 7- 8-17 133.45669431 7- 9-10 108.94028686 7- 9-11 107.08176087 7- 9-12 113.61921849 7-19-20 114.29981393 8- 7- 9 114.42831280 8- 7-19 110.77366518 8-17-16 92.83850762 9- 7-19 109.21201013 9-12-13 110.68619616 9-12-14 110.29054674 9-12-15 111.22864423 10- 9-11 106.69119310 10- 9-12 110.08676902 11- 9-12 110.15026507 13-12-14 108.16188023 13-12-15 108.05111798 14-12-15 108.32072155 18-20-19 105.10800844 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 519.96078335 Eigenvalues of metric 1 0.333E-04 0.672E-04 0.116E-03 0.204E-03 0.214E-03 0.261E-03 0.272E-03 0.315E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9200.206 MB (compressed) written to integral file ( 45.4%) Node minimum: 1266.942 MB, node maximum: 1356.857 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 2533839939. AND WROTE 296242923. INTEGRALS IN 853 RECORDS. CPU TIME: 41.70 SEC, REAL TIME: 54.40 SEC SORT2 READ 2066581484. AND WROTE 2330089245. INTEGRALS IN 34972 RECORDS. CPU TIME: 4.79 SEC, REAL TIME: 8.80 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 * 67.53 58.72 3.74 4.47 0.16 0.33 REAL TIME * 87.28 SEC DISK USED * 33.96 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> = 0.999963 <11.1|11.1> = 0.999956 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999954 <14.1|14.1> = 0.999946 <15.1|15.1> = 0.999949 <16.1|16.1> = 0.999946 <17.1|17.1> = 0.999945 <18.1|18.1> = 0.999922 <19.1|19.1> = 0.999913 <20.1|20.1> = 0.999908 <21.1|21.1> = 0.999893 <22.1|22.1> = 0.999899 <23.1|23.1> = 0.999878 <24.1|24.1> = 0.999908 <25.1|25.1> = 0.999899 <26.1|26.1> = 0.999906 <27.1|27.1> = 0.999909 <28.1|28.1> = 0.999895 <29.1|29.1> = 0.999907 <30.1|30.1> = 0.999897 <31.1|31.1> = 0.999872 <32.1|32.1> = 0.999895 <33.1|33.1> = 0.999886 <34.1|34.1> = 0.999863 <35.1|35.1> = 0.999824 <36.1|36.1> = 0.999830 <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 -494.98246619 1390.092340 0.44179 1.34184 -0.33760 0 start 2 0.000D+00 0.299D-02 -495.03237031 1390.787876 0.43349 1.32327 -0.32305 1 diag,B 3 0.841D-02 0.470D-03 -495.03553930 1390.378528 0.43620 1.33104 -0.32323 2 diag,B 4 0.218D-02 0.105D-03 -495.03588776 1390.334630 0.44458 1.34995 -0.32824 3 diag,B 5 0.576D-03 0.345D-04 -495.03593362 1390.256698 0.45086 1.36217 -0.32541 4 diag,B 6 0.175D-03 0.144D-04 -495.03594132 1390.254833 0.45451 1.36619 -0.32562 5 diag,B 7 0.568D-04 0.655D-05 -495.03594497 1390.254761 0.45743 1.36960 -0.32344 6 diag,B 8 0.264D-04 0.517D-05 -495.03594828 1390.254797 0.46007 1.37137 -0.32153 7 orth 9 0.151D-04 0.443D-05 -495.03595254 1390.255019 0.46335 1.37308 -0.31863 8 diag,B 10 0.150D-04 0.411D-05 -495.03596050 1390.254608 0.47017 1.37623 -0.31250 9 diag,B 11 0.299D-04 0.342D-05 -495.03597183 1390.253157 0.48386 1.38224 -0.29996 9 diag,B 12 0.597D-04 0.217D-05 -495.03597620 1390.252825 0.49419 1.38657 -0.29061 9 diag,B 13 0.458D-04 0.120D-05 -495.03597700 1390.252949 0.49818 1.38812 -0.28693 9 diag,B 14 0.187D-04 0.739D-06 -495.03597720 1390.252757 0.49994 1.38878 -0.28533 9 diag,B 15 0.827D-05 0.541D-06 -495.03597728 1390.252879 0.50049 1.38899 -0.28482 9 diag,B 16 0.309D-05 0.432D-06 -495.03597732 1390.252786 0.50057 1.38900 -0.28477 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.035977316570 Nuclear energy 519.96078335 One-electron energy -1710.12315382 Two-electron energy 695.12639315 Virial quotient -1.00105255 !RHF STATE 1.1 Dipole moment 0.50056729 1.38899850 -0.28477104 Dipole moment /Debye 1.27223181 3.53025080 -0.72376838 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.647469 -20.646733 -20.645993 -20.629747 -11.333479 -11.317903 -11.254485 -11.241055 -11.228808 -1.524394 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.501000 -1.260539 -1.202720 -1.080312 -1.035061 -0.952319 -0.869466 -0.830754 -0.728583 -0.714079 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.702035 -0.662900 -0.657964 -0.637535 -0.619710 -0.590277 -0.581111 -0.572317 -0.565724 -0.542720 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.522906 -0.511745 -0.506299 -0.496225 -0.458108 -0.451121 -0.423141 0.041816 0.048697 HOMO 37.1 -0.423141 = -11.5142eV LUMO 38.1 0.041816 = 1.1379eV LUMO-HOMO 0.464957 = 12.6521eV ********************************************************************************************************************************** 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 * 137.72 70.19 58.72 3.74 4.47 0.16 0.33 REAL TIME * 170.87 SEC DISK USED * 34.12 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: 288.11 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 11.48 sec Construction of ABS: Pseudo-inverse stability 2.59E-10 Smallest eigenvalue of S 1.89E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.27E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.89E-05 (threshold= 1.89E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.89E-10 Smallest eigenvalue of S 1.73E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.73E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.73E-06 (threshold= 1.73E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.38 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.94 sec TOTAL ALPHA BETA Singles Contributions MO -0.007457734 -0.003671670 -0.003786064 Singles Contributions CABS -0.022006807 -0.011189568 -0.010817239 Pure DF-RHF relaxation -0.021858234 CPU time for singles 4.90 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 282.69 sec CPU time for F12 matrices 231.83 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 1.50678736 -2.04895411 -497.10678966 -2.0708E+00 5.01E-01 14.11 1 1 1 0 0 2 1.50593267 -2.04710448 -497.10494003 1.8496E-03 2.05E-04 81.95 0 0 0 1 1 3 1.50639683 -2.04757178 -497.10540733 -4.6730E-04 1.45E-06 167.14 0 0 0 2 2 4 1.50640641 -2.04757435 -497.10540990 -2.5720E-06 9.41E-09 262.71 0 0 0 3 3 5 1.50640772 -2.04757437 -497.10540992 -1.6510E-08 7.97E-11 360.66 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.50961638 -2.05798176 -497.11581731 -1.0407E-02 4.70E-04 433.73 1 1 1 1 1 7 1.50961365 -2.05798239 -497.11581794 -6.3076E-07 1.78E-08 510.95 1 1 1 2 2 8 1.50961392 -2.05798224 -497.11581780 1.4269E-07 2.56E-11 604.65 1 1 1 3 3 CPU time for iterative RMP2-F12 604.66 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.350208845 -0.305050207 -0.023701516 -0.021457123 RMP2-F12/3*C(FIX) -0.339800970 -0.297673708 -0.022130091 -0.019997171 RMP2-F12/3*C(DX) -0.344415330 -0.302175525 -0.022194853 -0.020044953 RMP2-F12/3*C(FIX,DX) -0.379952235 -0.336302490 -0.022968852 -0.020680894 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.700315665 -1.264975778 -0.218647410 -0.216692478 RMP2-F12/3C(FIX) -2.050524510 -1.570025985 -0.242348925 -0.238149601 RMP2-F12/3*C(FIX) -2.040116635 -1.562649485 -0.240777501 -0.236689649 RMP2-F12/3*C(DX) -2.044730995 -1.567151302 -0.240842262 -0.236737431 RMP2-F12/3*C(FIX,DX) -2.080267900 -1.601278267 -0.241616262 -0.237373371 Reference energy -495.035977316571 CABS relaxation correction to RHF -0.021858234212 New reference energy -495.057835550783 RMP2-F12 singles (MO) energy -0.007457734203 RMP2-F12 pair energy -2.050524510406 RMP2-F12 correlation energy -2.057982244609 RMP2-F12/3C(FIX) energy -497.115817795392 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.50032284 -1.70173440 -496.73771172 -1.70173440 -0.00555907 0.58D-04 0.21D-02 1 1 1522.39 2 1.50542273 -1.70770645 -496.74368376 -0.00597204 -0.00000984 0.19D-05 0.41D-05 2 2 1671.91 3 1.50557714 -1.70779697 -496.74377429 -0.00009052 -0.00000010 0.84D-07 0.18D-07 3 3 1742.46 4 1.50558086 -1.70779692 -496.74377423 0.00000005 0.00000000 0.25D-08 0.14D-09 4 4 1819.95 Norm of t1 vector: 0.06272731 S-energy: -0.00625679 T1 diagnostic: 0.00062070 Norm of t2 vector: 0.70826983 P-energy: -1.70154012 Alpha-Beta: -1.26700728 Alpha-Alpha: -0.21848620 Beta-Beta: -0.21604664 Spin contamination 0.00000000 Reference energy -495.057835550782 RHF-RMP2 correlation energy -1.707796917062 !RHF-RMP2 energy -496.765632467845 (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 1.48606036 -1.66009914 -496.69607646 -1.66009914 -0.05080121 0.11D-01 0.88D-02 0 0 4052.82 2 1.52551782 -1.70305375 -496.73903106 -0.04295461 -0.00482943 0.57D-03 0.15D-02 1 1 5543.94 3 1.54233966 -1.71004023 -496.74601755 -0.00698649 -0.00098530 0.71D-03 0.14D-03 2 2 6669.84 4 1.55498928 -1.71617639 -496.75215371 -0.00613616 -0.00020652 0.16D-03 0.35D-04 3 3 8464.23 5 1.56228572 -1.71716662 -496.75314393 -0.00099023 -0.00008586 0.11D-03 0.60D-05 4 4 10905.61 6 1.56749712 -1.71748195 -496.75345927 -0.00031534 -0.00003212 0.33D-04 0.41D-05 5 5 13987.56 7 1.57326838 -1.71793341 -496.75391072 -0.00045145 -0.00000810 0.83D-05 0.93D-06 6 6 15779.27 8 1.57497849 -1.71797724 -496.75395456 -0.00004384 -0.00000323 0.32D-05 0.40D-06 6 2 18099.79 9 1.57606250 -1.71806040 -496.75403771 -0.00008315 -0.00000157 0.17D-05 0.16D-06 6 1 20174.18 10 1.57636349 -1.71805600 -496.75403332 0.00000439 -0.00000073 0.79D-06 0.75D-07 6 4 23122.84 11 1.57702487 -1.71808477 -496.75406209 -0.00002877 -0.00000028 0.29D-06 0.32D-07 6 3 24810.77 12 1.57700834 -1.71807897 -496.75405629 0.00000580 -0.00000010 0.86D-07 0.16D-07 6 6 26962.64 13 1.57722234 -1.71808319 -496.75406051 -0.00000422 -0.00000003 0.27D-07 0.47D-08 6 2 29245.92 14 1.57724603 -1.71807852 -496.75405583 0.00000468 0.00000000 0.31D-08 0.78D-09 6 5 31134.01 15 1.57723759 -1.71807537 -496.75405269 0.00000314 0.00000000 0.81D-09 0.23D-09 6 2 32987.10 16 1.57724056 -1.71807510 -496.75405242 0.00000027 0.00000000 0.33D-09 0.65D-10 6 1 35376.03 Norm of t1 vector: 0.21991987 S-energy: -0.00620138 T1 diagnostic: 0.02007215 D1 diagnostic: 0.11443136 Norm of t2 vector: 0.72723848 P-energy: -1.71187372 Alpha-Beta: -1.32364618 Alpha-Alpha: -0.19471637 Beta-Beta: -0.19351117 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 26 1 1 -0.08099927 27 1 1 0.12003353 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.035977316570 CABS relaxation correction to RHF -0.021858234212 New reference energy -495.057835550782 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.006201382572 RCCSD-F12a pair energy -2.050376353700 RCCSD-F12a correlation energy -2.056577736273 Triples (T) contribution -0.074985096845 Total correlation energy -2.131562833117 RHF-RCCSD-F12a energy -497.114413287055 RHF-RCCSD[T]-F12a energy -497.193170739398 RHF-RCCSD-T-F12a energy -497.188093386943 !RHF-RCCSD(T)-F12a energy -497.189398383900 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 (16 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 * 75689.59 75551.86 70.19 58.72 3.74 4.47 0.16 0.33 REAL TIME * 96000.54 SEC DISK USED * 144.67 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.18939838 -495.03597732 -494.90055243 -488.62761939 ********************************************************************************************************************************** Variable memory released