Primary working directories : /scratch/8708633 Secondary working directories : /scratch/8708633 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/irc-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/irc-15/avtz/ 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 /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node221.cluster 19 Number of processes for MPI-2 version of Molpro: nprocs(total)= 20 nprocs(compute)= 19 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=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 1.8778363268 -1.2477923115 -0.6374786528 H 1.8691353854 -2.2091802033 -0.1248224986 H 1.6283882147 -1.4109389554 -1.6856519781 H 2.881978853 -0.830697773 -0.5808029613 C 0.875515301 -0.3022084787 0.0131075978 C -0.5384824785 -0.9082460278 -0.092503359 H -0.5159959353 -1.8641100639 0.4543391165 H -0.7125512627 -1.168939072 -1.1402643582 C -1.6727115302 -0.0840039069 0.4061418324 H -0.6391387886 1.7432466863 -0.4107881996 H -1.5808222041 0.3838204828 1.3788469865 C -3.0365566649 -0.2686814021 -0.1545257196 H -3.4761764121 -1.2231115153 0.1680747159 H -3.7184333304 0.5190821177 0.1637888528 H -3.0198586798 -0.2921512374 -1.2468388916 C 1.2810082846 0.0043153629 1.4477943877 H 0.608244004 0.718026372 1.9156741112 H 1.2789091936 -0.9148298071 2.0344771384 H 2.2848980467 0.426794229 1.4657602531 O 0.9745403084 0.8637797031 -0.8199040439 O 0.2890743686 1.9662648006 -0.2456893294 } 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= 0.22 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node221.cluster(x86_64) 64 bit mpp version DATE: 25-Jan-18 TIME: 17:35:43 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1662000000 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 3.548596377 -2.357985738 -1.204660068 2 H 1.00 3.532153981 -4.174745559 -0.235880337 3 H 1.00 3.077207761 -2.666288214 -3.185420591 4 H 1.00 5.446150749 -1.569791289 -1.097558533 5 C 6.00 1.654484143 -0.571091259 0.024769770 6 C 6.00 -1.017584411 -1.716336252 -0.174806015 7 H 1.00 -0.975091003 -3.522657500 0.858576501 8 H 1.00 -1.346526741 -2.208974710 -2.154787354 9 C 6.00 -3.160966689 -0.158744378 0.767496834 10 H 1.00 -1.207797270 3.294258817 -0.776277195 11 H 1.00 -2.987321028 0.725315596 2.605643182 12 C 6.00 -5.738260479 -0.507734267 -0.292011290 13 H 1.00 -6.569021403 -2.311345792 0.317615183 14 H 1.00 -7.026820632 0.980923042 0.309516075 15 H 1.00 -5.706705860 -0.552085828 -2.356184035 16 C 6.00 2.420754830 0.008154854 2.735934887 17 H 1.00 1.149414589 1.356873198 3.620099427 18 H 1.00 2.416788123 -1.728777792 3.844604612 19 H 1.00 4.317831546 0.806524207 2.769885453 20 O 8.00 1.841614287 1.632307077 -1.549394097 21 O 8.00 0.546271388 3.715701975 -0.464285546 Bond lengths in Bohr (Angstrom) 1-2 2.058985374 1-3 2.059288686 1-4 2.057531001 1-5 2.879609481 5-6 2.913995014 ( 1.089568133) ( 1.089728640) ( 1.088798513) ( 1.523823708) ( 1.542019749) 5-16 2.876301987 5-20 2.714401186 6- 7 2.081461400 6- 8 2.066693449 6- 9 2.812137034 ( 1.522073458) ( 1.436399244) ( 1.101461934) ( 1.093647071) ( 1.488118827) 9-11 2.047070309 9-12 2.808343763 10-21 1.830767594 12-13 2.077215127 12-14 2.058718782 ( 1.083262953) ( 1.486111514) ( 0.968800486) ( 1.099214904) ( 1.089427059) 12-15 2.064890282 16-17 2.053556455 16-18 2.060606540 16-19 2.058505850 20-21 2.682518983 ( 1.092692876) ( 1.086695273) ( 1.090426018) ( 1.089314380) ( 1.419527909) Bond angles 1- 5- 6 109.27106144 1- 5-16 110.61968365 1- 5-20 102.16751694 2- 1- 3 108.58084471 2-1-4 108.71641035 2-1-5 109.96200595 3-1-4 108.57408711 3-1-5 110.67066844 4-1-5 110.28487186 5-6-7 106.75868602 5-6-8 107.77307461 5-6-9 117.27601236 5-16-17 111.91105546 5-16-18 109.68661874 5-16-19 109.82616828 5-20-21 111.25797265 6- 5-16 112.82978373 6- 5-20 110.03080761 6- 9-11 118.38764203 6- 9-12 120.28054160 7- 6- 8 105.78495571 7- 6- 9 109.26073503 8- 6- 9 109.37450061 9-12-13 111.35919942 9-12-14 111.98211796 9-12-15 111.45592138 10-21-20 102.41150452 11- 9-12 118.05261944 13-12-14 106.96453158 13-12-15 106.31049509 14-12-15 108.49246162 16- 5-20 111.39498081 17-16-18 108.70924208 17-16-19 107.98207462 18-16-19 108.65198113 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 159 NUMBER OF SYMMETRY AOS: 159 NUMBER OF CONTRACTIONS: 53 ( 53A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 415.25718463 Eigenvalues of metric 1 0.202E+00 0.212E+00 0.223E+00 0.225E+00 0.280E+00 0.306E+00 0.341E+00 0.354E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8.389 MB (compressed) written to integral file ( 98.9%) Node minimum: 0.262 MB, node maximum: 0.786 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 54150. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 54150 RECORD LENGTH: 524288 Memory used in sort: 0.61 MW SORT1 READ 1129290. AND WROTE 48257. INTEGRALS IN 1 RECORDS. CPU TIME: 0.09 SEC, REAL TIME: 0.19 SEC SORT2 READ 946158. AND WROTE 1024596. INTEGRALS IN 38 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC Node minimum: 53250. Node maximum: 54606. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 * 0.75 0.56 REAL TIME * 2.00 SEC DISK USED * 83.92 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 33 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 -379.53049294 1103.636420 -1.03529 -1.38350 0.45313 0 start 2 0.000D+00 0.712D-02 -379.59716451 1099.594486 -0.69543 -0.88425 0.31520 1 diag,B 3 0.113D-01 0.217D-02 -379.60667620 1098.527666 -0.57736 -0.74421 0.28075 2 diag,B 4 0.419D-02 0.622D-03 -379.60787885 1098.395574 -0.55708 -0.72242 0.27765 3 diag,B 5 0.136D-02 0.178D-03 -379.60800935 1098.406744 -0.55915 -0.72205 0.27920 4 diag,B 6 0.422D-03 0.467D-04 -379.60801785 1098.403694 -0.56015 -0.72113 0.27842 5 diag,B 7 0.127D-03 0.109D-04 -379.60801824 1098.402727 -0.56039 -0.72103 0.27820 6 fixocc 8 0.286D-04 0.456D-05 -379.60801832 1098.402808 -0.56048 -0.72111 0.27818 7 diag,B 9 0.163D-04 0.131D-05 -379.60801833 1098.402805 -0.56046 -0.72112 0.27820 8 diag,B 10 0.489D-05 0.411D-06 -379.60801833 1098.402772 -0.56043 -0.72112 0.27820 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -379.608018325463 Nuclear energy 415.25718463 One-electron energy -1344.06658880 Two-electron energy 549.20138584 Virial quotient -1.00828385 !RHF STATE 1.1 Dipole moment -0.56042755 -0.72111838 0.27820311 Dipole moment /Debye -1.42437144 -1.83278005 0.70707546 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.297607 -20.296164 -11.107101 -11.051406 -11.048617 -11.042965 -11.039789 -11.008945 -1.394950 -1.147394 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.031294 -0.981143 -0.907505 -0.903079 -0.756759 -0.710651 -0.626376 -0.607945 -0.582170 -0.563294 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.551285 -0.535112 -0.523107 -0.507482 -0.497664 -0.482101 -0.476213 -0.456731 -0.443071 -0.405403 31.1 32.1 33.1 34.1 35.1 -0.357291 -0.330722 -0.321128 0.471321 0.546073 HOMO 33.1 -0.321128 = -8.7383eV LUMO 34.1 0.471321 = 12.8253eV LUMO-HOMO 0.792448 = 21.5636eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 0.72 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.98 0.23 0.56 REAL TIME * 2.99 SEC DISK USED * 357.31 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 3.548596377 -2.357985738 -1.204660068 2 H 1.00 3.532153981 -4.174745559 -0.235880337 3 H 1.00 3.077207761 -2.666288214 -3.185420591 4 H 1.00 5.446150749 -1.569791289 -1.097558533 5 C 6.00 1.654484143 -0.571091259 0.024769770 6 C 6.00 -1.017584411 -1.716336252 -0.174806015 7 H 1.00 -0.975091003 -3.522657500 0.858576501 8 H 1.00 -1.346526741 -2.208974710 -2.154787354 9 C 6.00 -3.160966689 -0.158744378 0.767496834 10 H 1.00 -1.207797270 3.294258817 -0.776277195 11 H 1.00 -2.987321028 0.725315596 2.605643182 12 C 6.00 -5.738260479 -0.507734267 -0.292011290 13 H 1.00 -6.569021403 -2.311345792 0.317615183 14 H 1.00 -7.026820632 0.980923042 0.309516075 15 H 1.00 -5.706705860 -0.552085828 -2.356184035 16 C 6.00 2.420754830 0.008154854 2.735934887 17 H 1.00 1.149414589 1.356873198 3.620099427 18 H 1.00 2.416788123 -1.728777792 3.844604612 19 H 1.00 4.317831546 0.806524207 2.769885453 20 O 8.00 1.841614287 1.632307077 -1.549394097 21 O 8.00 0.546271388 3.715701975 -0.464285546 Bond lengths in Bohr (Angstrom) 1-2 2.058985374 1-3 2.059288686 1-4 2.057531001 1-5 2.879609481 5-6 2.913995014 ( 1.089568133) ( 1.089728640) ( 1.088798513) ( 1.523823708) ( 1.542019749) 5-16 2.876301987 5-20 2.714401186 6- 7 2.081461400 6- 8 2.066693449 6- 9 2.812137034 ( 1.522073458) ( 1.436399244) ( 1.101461934) ( 1.093647071) ( 1.488118827) 9-11 2.047070309 9-12 2.808343763 10-21 1.830767594 12-13 2.077215127 12-14 2.058718782 ( 1.083262953) ( 1.486111514) ( 0.968800486) ( 1.099214904) ( 1.089427059) 12-15 2.064890282 16-17 2.053556455 16-18 2.060606540 16-19 2.058505850 20-21 2.682518983 ( 1.092692876) ( 1.086695273) ( 1.090426018) ( 1.089314380) ( 1.419527909) Bond angles 1- 5- 6 109.27106144 1- 5-16 110.61968365 1- 5-20 102.16751694 2- 1- 3 108.58084471 2-1-4 108.71641035 2-1-5 109.96200595 3-1-4 108.57408711 3-1-5 110.67066844 4-1-5 110.28487186 5-6-7 106.75868602 5-6-8 107.77307461 5-6-9 117.27601236 5-16-17 111.91105546 5-16-18 109.68661874 5-16-19 109.82616828 5-20-21 111.25797265 6- 5-16 112.82978373 6- 5-20 110.03080761 6- 9-11 118.38764203 6- 9-12 120.28054160 7- 6- 8 105.78495571 7- 6- 9 109.26073503 8- 6- 9 109.37450061 9-12-13 111.35919942 9-12-14 111.98211796 9-12-15 111.45592138 10-21-20 102.41150452 11- 9-12 118.05261944 13-12-14 106.96453158 13-12-15 106.31049509 14-12-15 108.49246162 16- 5-20 111.39498081 17-16-18 108.70924208 17-16-19 107.98207462 18-16-19 108.65198113 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 307 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 177 ( 177A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 415.25718463 Eigenvalues of metric 1 0.175E-02 0.278E-02 0.378E-02 0.452E-02 0.574E-02 0.788E-02 0.125E-01 0.150E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 450.101 MB (compressed) written to integral file ( 45.8%) Node minimum: 13.631 MB, node maximum: 44.564 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 6536665. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 6536665 RECORD LENGTH: 524288 Memory used in sort: 7.09 MW SORT1 READ 123277674. AND WROTE 5789303. INTEGRALS IN 17 RECORDS. CPU TIME: 4.28 SEC, REAL TIME: 6.86 SEC SORT2 READ 110260349. AND WROTE 124086381. INTEGRALS IN 1729 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 0.57 SEC Node minimum: 6523401. Node maximum: 6538325. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 * 6.75 5.76 0.23 0.56 REAL TIME * 12.05 SEC DISK USED * 2.06 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 177 Previous basis size: 53 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999829 < 4.1| 4.1> = 0.999829 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999828 < 9.1| 9.1> = 0.999660 <10.1|10.1> = 0.999667 <11.1|11.1> = 0.999837 <12.1|12.1> = 0.999820 <13.1|13.1> = 0.999864 <14.1|14.1> = 0.999852 <15.1|15.1> = 0.999703 <16.1|16.1> = 0.999310 <17.1|17.1> = 0.998807 <18.1|18.1> = 0.998818 <19.1|19.1> = 0.998807 <20.1|20.1> = 0.999051 <21.1|21.1> = 0.999201 <22.1|22.1> = 0.999497 <23.1|23.1> = 0.999258 <24.1|24.1> = 0.999440 <25.1|25.1> = 0.999242 <26.1|26.1> = 0.998992 <27.1|27.1> = 0.997943 <28.1|28.1> = 0.998440 <29.1|29.1> = 0.998808 <30.1|30.1> = 0.997913 <31.1|31.1> = 0.996483 <32.1|32.1> = 0.996163 <33.1|33.1> = 0.998432 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 -383.91453702 1102.470938 -0.54974 -0.73665 0.30641 0 start 2 0.000D+00 0.111D-01 -384.32931931 1095.240048 -0.45203 -0.62792 0.25498 1 diag,B 3 0.194D-01 0.253D-02 -384.36819526 1095.804984 -0.62406 -0.83046 0.33592 2 diag,B 4 0.600D-02 0.870D-03 -384.37468835 1095.394617 -0.66404 -0.84054 0.34591 3 diag,B 5 0.210D-02 0.325D-03 -384.37612772 1095.415925 -0.69935 -0.87613 0.36601 4 diag,B 6 0.969D-03 0.110D-03 -384.37631453 1095.443883 -0.71193 -0.88527 0.37156 5 diag,B 7 0.415D-03 0.242D-04 -384.37632317 1095.440695 -0.71295 -0.88617 0.37281 6 diag,B 8 0.773D-04 0.897D-05 -384.37632442 1095.446241 -0.71296 -0.88661 0.37272 7 orth 9 0.282D-04 0.331D-05 -384.37632460 1095.447379 -0.71298 -0.88655 0.37285 8 diag,B 10 0.844D-05 0.163D-05 -384.37632465 1095.447027 -0.71293 -0.88654 0.37280 9 diag,B 11 0.426D-05 0.763D-06 -384.37632465 1095.447197 -0.71294 -0.88653 0.37281 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.376324654001 Nuclear energy 415.25718463 One-electron energy -1347.35710773 Two-electron energy 547.72359844 Virial quotient -1.00043813 !RHF STATE 1.1 Dipole moment -0.71294454 -0.88653332 0.37281137 Dipole moment /Debye -1.81200559 -2.25319535 0.94752993 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.605416 -20.604305 -11.291155 -11.235863 -11.235577 -11.234037 -11.223692 -11.219400 -1.473172 -1.220058 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.083506 -1.029118 -0.946207 -0.943256 -0.802320 -0.768423 -0.697719 -0.663616 -0.639185 -0.614993 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.597564 -0.576888 -0.565186 -0.551532 -0.535978 -0.531465 -0.526673 -0.508676 -0.497929 -0.469664 31.1 32.1 33.1 34.1 35.1 -0.455994 -0.429200 -0.354464 0.172121 0.185914 HOMO 33.1 -0.354464 = -9.6454eV LUMO 34.1 0.172121 = 4.6837eV LUMO-HOMO 0.526585 = 14.3291eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 1.71 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 8.79 2.04 5.76 0.23 0.56 REAL TIME * 15.93 SEC DISK USED * 2.18 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 3.548596377 -2.357985738 -1.204660068 2 H 1.00 3.532153981 -4.174745559 -0.235880337 3 H 1.00 3.077207761 -2.666288214 -3.185420591 4 H 1.00 5.446150749 -1.569791289 -1.097558533 5 C 6.00 1.654484143 -0.571091259 0.024769770 6 C 6.00 -1.017584411 -1.716336252 -0.174806015 7 H 1.00 -0.975091003 -3.522657500 0.858576501 8 H 1.00 -1.346526741 -2.208974710 -2.154787354 9 C 6.00 -3.160966689 -0.158744378 0.767496834 10 H 1.00 -1.207797270 3.294258817 -0.776277195 11 H 1.00 -2.987321028 0.725315596 2.605643182 12 C 6.00 -5.738260479 -0.507734267 -0.292011290 13 H 1.00 -6.569021403 -2.311345792 0.317615183 14 H 1.00 -7.026820632 0.980923042 0.309516075 15 H 1.00 -5.706705860 -0.552085828 -2.356184035 16 C 6.00 2.420754830 0.008154854 2.735934887 17 H 1.00 1.149414589 1.356873198 3.620099427 18 H 1.00 2.416788123 -1.728777792 3.844604612 19 H 1.00 4.317831546 0.806524207 2.769885453 20 O 8.00 1.841614287 1.632307077 -1.549394097 21 O 8.00 0.546271388 3.715701975 -0.464285546 Bond lengths in Bohr (Angstrom) 1-2 2.058985374 1-3 2.059288686 1-4 2.057531001 1-5 2.879609481 5-6 2.913995014 ( 1.089568133) ( 1.089728640) ( 1.088798513) ( 1.523823708) ( 1.542019749) 5-16 2.876301987 5-20 2.714401186 6- 7 2.081461400 6- 8 2.066693449 6- 9 2.812137034 ( 1.522073458) ( 1.436399244) ( 1.101461934) ( 1.093647071) ( 1.488118827) 9-11 2.047070309 9-12 2.808343763 10-21 1.830767594 12-13 2.077215127 12-14 2.058718782 ( 1.083262953) ( 1.486111514) ( 0.968800486) ( 1.099214904) ( 1.089427059) 12-15 2.064890282 16-17 2.053556455 16-18 2.060606540 16-19 2.058505850 20-21 2.682518983 ( 1.092692876) ( 1.086695273) ( 1.090426018) ( 1.089314380) ( 1.419527909) Bond angles 1- 5- 6 109.27106144 1- 5-16 110.61968365 1- 5-20 102.16751694 2- 1- 3 108.58084471 2-1-4 108.71641035 2-1-5 109.96200595 3-1-4 108.57408711 3-1-5 110.67066844 4-1-5 110.28487186 5-6-7 106.75868602 5-6-8 107.77307461 5-6-9 117.27601236 5-16-17 111.91105546 5-16-18 109.68661874 5-16-19 109.82616828 5-20-21 111.25797265 6- 5-16 112.82978373 6- 5-20 110.03080761 6- 9-11 118.38764203 6- 9-12 120.28054160 7- 6- 8 105.78495571 7- 6- 9 109.26073503 8- 6- 9 109.37450061 9-12-13 111.35919942 9-12-14 111.98211796 9-12-15 111.45592138 10-21-20 102.41150452 11- 9-12 118.05261944 13-12-14 106.96453158 13-12-15 106.31049509 14-12-15 108.49246162 16- 5-20 111.39498081 17-16-18 108.70924208 17-16-19 107.98207462 18-16-19 108.65198113 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 471 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 357 ( 357A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 415.25718463 Eigenvalues of metric 1 0.300E-04 0.702E-04 0.113E-03 0.124E-03 0.213E-03 0.226E-03 0.256E-03 0.392E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8126.202 MB (compressed) written to integral file ( 45.8%) Node minimum: 216.531 MB, node maximum: 775.160 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 107474754. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 31977380 RECORD LENGTH: 524288 Memory used in sort: 32.53 MW SORT1 READ 2215770554. AND WROTE 95170388. INTEGRALS IN 274 RECORDS. CPU TIME: 66.43 SEC, REAL TIME: 116.45 SEC SORT2 READ 1820165067. AND WROTE 2041828656. INTEGRALS IN 33250 RECORDS. CPU TIME: 3.35 SEC, REAL TIME: 6.16 SEC Node minimum: 107434398. Node maximum: 107494938. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.83 500 610 700 900 950 970 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 2.15 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 86.29 77.49 2.04 5.76 0.23 0.56 REAL TIME * 147.82 SEC DISK USED * 30.97 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 357 Previous basis size: 177 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999999 < 4.1| 4.1> = 0.999999 < 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> = 0.999961 <10.1|10.1> = 0.999953 <11.1|11.1> = 0.999944 <12.1|12.1> = 0.999945 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999953 <15.1|15.1> = 0.999940 <16.1|16.1> = 0.999932 <17.1|17.1> = 0.999913 <18.1|18.1> = 0.999918 <19.1|19.1> = 0.999910 <20.1|20.1> = 0.999918 <21.1|21.1> = 0.999917 <22.1|22.1> = 0.999915 <23.1|23.1> = 0.999918 <24.1|24.1> = 0.999899 <25.1|25.1> = 0.999914 <26.1|26.1> = 0.999910 <27.1|27.1> = 0.999920 <28.1|28.1> = 0.999905 <29.1|29.1> = 0.999897 <30.1|30.1> = 0.999867 <31.1|31.1> = 0.999842 <32.1|32.1> = 0.999844 <33.1|33.1> = 0.999871 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 -384.43882384 1095.449590 -0.71093 -0.88832 0.37367 0 start 2 0.000D+00 0.280D-02 -384.47645272 1095.885122 -0.68570 -0.88030 0.36748 1 diag,B 3 0.872D-02 0.436D-03 -384.47872164 1095.597171 -0.68741 -0.89076 0.37280 2 diag,B 4 0.222D-02 0.925D-04 -384.47896376 1095.581862 -0.69331 -0.90900 0.38212 3 diag,B 5 0.571D-03 0.286D-04 -384.47899165 1095.530256 -0.69606 -0.91636 0.38522 4 diag,B 6 0.156D-03 0.980D-05 -384.47899473 1095.534037 -0.69770 -0.91994 0.38723 5 diag,B 7 0.643D-04 0.344D-05 -384.47899508 1095.534366 -0.69795 -0.92093 0.38738 6 diag,B 8 0.250D-04 0.151D-05 -384.47899515 1095.534398 -0.69806 -0.92124 0.38756 7 orth 9 0.982D-05 0.493D-06 -384.47899515 1095.534627 -0.69804 -0.92129 0.38753 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.478995153340 Nuclear energy 415.25718463 One-electron energy -1347.50349313 Two-electron energy 547.76731335 Virial quotient -1.00100375 !RHF STATE 1.1 Dipole moment -0.69803889 -0.92128653 0.38752682 Dipole moment /Debye -1.77412167 -2.34152343 0.98493042 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.607827 -20.606965 -11.292976 -11.232732 -11.232011 -11.228715 -11.217754 -11.213633 -1.474343 -1.221382 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.083398 -1.029111 -0.946204 -0.943304 -0.803227 -0.770565 -0.700947 -0.665978 -0.641941 -0.617552 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.599336 -0.579190 -0.566712 -0.553847 -0.538199 -0.533680 -0.528978 -0.510739 -0.500627 -0.472176 31.1 32.1 33.1 34.1 35.1 -0.459840 -0.432726 -0.355746 0.046110 0.049314 HOMO 33.1 -0.355746 = -9.6803eV LUMO 34.1 0.046110 = 1.2547eV LUMO-HOMO 0.401856 = 10.9350eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.83 500 610 700 900 950 970 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 5.77 700 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 * 106.21 19.92 77.49 2.04 5.76 0.23 0.56 REAL TIME * 184.90 SEC DISK USED * 31.33 GB SF USED * 0.51 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: 859 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 814 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 875 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.30D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 24 ( 24 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 324 ( 324 ) Memory could be reduced to 1423.30 Mwords without degradation in triples Number of N-1 electron functions: 49 Number of N-2 electron functions: 1176 Number of singly external CSFs: 15925 Number of doubly external CSFs: 93701400 Total number of CSFs: 93717325 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 352.94 sec, npass= 1 Memory used: 662.18 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= 1.69D-17, Step= 1.01D-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: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 859 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 11.33 sec Construction of ABS: Pseudo-inverse stability 1.23E-10 Smallest eigenvalue of S 3.14E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.10E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.14E-05 (threshold= 3.14E-05, 0 functions deleted, 814 kept) Construction of CABS: Pseudo-inverse stability 6.66E-10 Smallest eigenvalue of S 2.04E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.04E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.04E-06 (threshold= 2.04E-06, 0 functions deleted, 814 kept) CPU time for basis constructions 1.24 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.93 sec TOTAL ALPHA BETA Singles Contributions MO -0.002716344 -0.001372703 -0.001343641 Singles Contributions CABS -0.017299463 -0.008654913 -0.008644550 Pure DF-RHF relaxation -0.017196762 CPU time for singles 5.25 sec AO(A)-basis ORBITAL loaded. Number of functions: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 875 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 143.93 sec CPU time for F12 matrices 217.13 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 1.42306124 -1.66908139 -386.16527330 -1.6863E+00 4.21E-01 8.16 1 1 1 0 0 2 1.42313041 -1.66909985 -386.16529176 -1.8463E-05 9.22E-05 48.29 0 0 0 1 1 3 1.42332107 -1.66931036 -386.16550227 -2.1051E-04 4.69E-07 96.80 0 0 0 2 2 4 1.42332319 -1.66931126 -386.16550318 -9.0502E-07 2.20E-09 151.92 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.42611127 -1.67822608 -386.17441800 -8.9157E-03 4.08E-04 200.09 1 1 1 1 1 6 1.42610968 -1.67822613 -386.17441805 -4.9991E-08 1.37E-08 255.48 1 1 1 2 2 7 1.42610991 -1.67822617 -386.17441808 -3.8158E-08 3.07E-11 317.33 1 1 1 3 3 CPU time for iterative RMP2-F12 317.33 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.280788574 -0.246884189 -0.017835057 -0.016069328 RMP2-F12/3*C(FIX) -0.271873668 -0.240320577 -0.016604511 -0.014948580 RMP2-F12/3*C(DX) -0.274415479 -0.242787171 -0.016648833 -0.014979476 RMP2-F12/3*C(FIX,DX) -0.296355189 -0.264604078 -0.016644056 -0.015107056 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.394721250 -1.054525454 -0.176667142 -0.163528654 RMP2-F12/3C(FIX) -1.675509824 -1.301409643 -0.194502200 -0.179597982 RMP2-F12/3*C(FIX) -1.666594918 -1.294846031 -0.193271653 -0.178477234 RMP2-F12/3*C(DX) -1.669136729 -1.297312624 -0.193315975 -0.178508130 RMP2-F12/3*C(FIX,DX) -1.691076439 -1.319129531 -0.193311198 -0.178635710 Reference energy -384.478995153340 CABS relaxation correction to RHF -0.017196762497 New reference energy -384.496191915837 RMP2-F12 singles (MO) energy -0.002716343643 RMP2-F12 pair energy -1.675509823982 RMP2-F12 correlation energy -1.678226167625 RMP2-F12/3C(FIX) energy -386.174418083462 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.41876072 -1.39257697 -385.87157213 -1.39257697 -0.00485338 0.12D-04 0.18D-02 1 1 1140.36 2 1.42300353 -1.39778467 -385.87677982 -0.00520770 -0.00000470 0.22D-06 0.20D-05 2 2 1211.64 3 1.42308839 -1.39784215 -385.87683730 -0.00005748 -0.00000002 0.58D-08 0.58D-08 3 3 1298.49 4 1.42308897 -1.39784195 -385.87683711 0.00000019 0.00000000 0.10D-09 0.27D-10 4 4 1375.86 Norm of t1 vector: 0.03461297 S-energy: -0.00226099 T1 diagnostic: 0.00028194 Norm of t2 vector: 0.64953130 P-energy: -1.39558097 Alpha-Beta: -1.05597475 Alpha-Alpha: -0.17645419 Beta-Beta: -0.16315203 Spin contamination 0.00000000 Reference energy -384.496191915838 RHF-RMP2 correlation energy -1.397841953917 !RHF-RMP2 energy -385.894033869755 (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 1.42867659 -1.39177173 -385.87076688 -1.39177173 -0.03891482 0.61D-02 0.76D-02 1 1 2469.58 2 1.46242050 -1.42764427 -385.90663942 -0.03587254 -0.00302870 0.27D-03 0.93D-03 2 2 3520.03 3 1.47546535 -1.43542425 -385.91441941 -0.00777999 -0.00030818 0.12D-03 0.65D-04 3 3 4619.96 4 1.48046124 -1.43771282 -385.91670798 -0.00228857 -0.00003886 0.16D-04 0.93D-05 4 4 5772.91 5 1.48181626 -1.43792645 -385.91692161 -0.00021363 -0.00000883 0.71D-05 0.11D-05 5 5 6734.22 6 1.48242113 -1.43799751 -385.91699266 -0.00007105 -0.00000176 0.11D-05 0.34D-06 6 6 7719.42 7 1.48269903 -1.43803310 -385.91702825 -0.00003559 -0.00000035 0.28D-06 0.49D-07 6 1 8697.86 8 1.48278251 -1.43804104 -385.91703619 -0.00000794 -0.00000007 0.41D-07 0.15D-07 6 2 9721.33 9 1.48281320 -1.43804393 -385.91703908 -0.00000289 -0.00000002 0.14D-07 0.23D-08 6 3 10814.08 10 1.48281855 -1.43804366 -385.91703881 0.00000027 0.00000000 0.21D-08 0.61D-09 6 4 11823.47 Norm of t1 vector: 0.12917689 S-energy: -0.00284938 T1 diagnostic: 0.01216711 D1 diagnostic: 0.04076035 Norm of t2 vector: 0.68273852 P-energy: -1.43519428 Alpha-Beta: -1.12444911 Alpha-Alpha: -0.16176125 Beta-Beta: -0.14898393 Spin contamination 0.00000000 RESULTS ======= Reference energy -384.478995153341 CABS relaxation correction to RHF -0.017196762497 New reference energy -384.496191915838 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002849375608 RCCSD-F12a pair energy -1.706720433743 RCCSD-F12a correlation energy -1.709569809351 Triples (T) contribution -0.056799072685 Total correlation energy -1.766368882035 RHF-RCCSD-F12a energy -386.205761725188 RHF-RCCSD[T]-F12a energy -386.264583486261 RHF-RCCSD-T-F12a energy -386.261728370888 !RHF-RCCSD(T)-F12a energy -386.262560797873 Program statistics: Available memory in ccsd: 1661994650 Min. memory needed in ccsd: 257323682 Max. memory used in ccsd: 378368707 Max. memory used in cckext: 306488757 (10 integral passes) Max. memory used in cckint: 662176354 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.85 500 610 700 900 950 970 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 7.30 700 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 * 23560.18 23453.94 19.92 77.49 2.04 5.76 0.23 0.56 REAL TIME * 30703.68 SEC DISK USED * 257.65 GB SF USED * 83.60 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -386.26256080 -384.47899515 -384.37632465 -379.60801833 ********************************************************************************************************************************** Variable memory released