Primary working directories : /scratch/9518081 Secondary working directories : /scratch/9518081 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/25-mhhp/irc-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/25-mhhp/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 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=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 1.7671057343 1.4782814863 -0.4605715266 H 2.099108356 1.4489935674 -1.4992602219 H 0.9451711711 2.1922569166 -0.3800988661 H 2.5854390035 1.8433706077 0.1586634753 C 1.3360859622 0.0899573665 0.0213701513 C 0.2571027861 -0.4701865161 -0.8637929846 H 0.3379932642 -0.2962496772 -1.93083802 H -1.0745780197 1.2949294994 -0.6785599399 C -0.7225111012 -1.4662489877 -0.3484925225 H -0.3317110593 -1.8972148849 0.5744691674 H -0.8628813714 -2.2792511984 -1.0657557628 C -2.1138889535 -0.8762541966 -0.0463660512 H -2.6954503861 -0.7228512778 -0.9555244224 H -2.6677194149 -1.5407036805 0.6180153145 C 2.5411447024 -0.8562827383 0.0322409264 H 2.238914297 -1.8493870618 0.3624399559 H 2.982081185 -0.9323015617 -0.9612723357 H 3.2928280616 -0.4767385773 0.7250398448 O 0.9013610177 0.1608743296 1.3744036277 H 0.0006529713 0.5006945619 1.4011477831 O -2.0373162019 0.3604244449 0.6471496395 O -1.9653200043 1.4119105782 -0.309000232 } 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= 0.31 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/node146.cluster(x86_64) 64 bit mpp version DATE: 09-Apr-18 TIME: 06:55:41 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1995000000 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 3.339345883 2.793547154 -0.870354049 2 H 1.00 3.966739913 2.738201009 -2.833191219 3 H 1.00 1.786114661 4.142765182 -0.718282760 4 H 1.00 4.885771646 3.483465607 0.299830515 5 C 6.00 2.524836557 0.169994786 0.040383733 6 C 6.00 0.485853853 -0.888523746 -1.632332175 7 H 1.00 0.638714704 -0.559830756 -3.648755062 8 H 1.00 -2.030658164 2.447062113 -1.282292450 9 C 6.00 -1.365348108 -2.770809027 -0.658555426 10 H 1.00 -0.626843057 -3.585216545 1.085589397 11 H 1.00 -1.630609476 -4.307160550 -2.013986515 12 C 6.00 -3.994671194 -1.655880453 -0.087619139 13 H 1.00 -5.093663031 -1.365990949 -1.805679470 14 H 1.00 -5.041259090 -2.911508006 1.167879689 15 C 6.00 4.802067548 -1.618139866 0.060926521 16 H 1.00 4.230934853 -3.494835058 0.684912256 17 H 1.00 5.635316741 -1.761794624 -1.816541452 18 H 1.00 6.222543234 -0.900905347 1.370126741 19 O 8.00 1.703325469 0.304008425 2.597246450 20 H 1.00 0.001233937 0.946175597 2.647785580 21 O 8.00 -3.849969665 0.681103492 1.222935585 22 O 8.00 -3.713916569 2.668124315 -0.583925813 Bond lengths in Bohr (Angstrom) 1-2 2.061411221 1-3 2.063017740 1-4 2.058337200 1-5 2.894113989 5-6 2.841811123 ( 1.090851836) ( 1.091701970) ( 1.089225134) ( 1.531499163) ( 1.503821678) 5-15 2.895449625 5-19 2.688937909 6- 7 2.048747612 6- 9 2.813927458 8-22 1.835740535 ( 1.532205951) ( 1.422924658) ( 1.084150543) ( 1.489066278) ( 0.971432053) 9-10 2.061720272 9-11 2.065897633 9-12 2.912451521 12-13 2.059987933 12-14 2.061122044 ( 1.091015380) ( 1.093225943) ( 1.541202967) ( 1.090098665) ( 1.090698811) 12-21 2.683278997 15-16 2.058527530 15-17 2.059083995 15-18 2.060626542 19-20 1.819903422 ( 1.419930090) ( 1.089325853) ( 1.089620322) ( 1.090436602) ( 0.963051413) 21-22 2.689146762 ( 1.423035178) Bond angles 1- 5- 6 110.75423177 1- 5-15 109.92071629 1- 5-19 109.87888274 2- 1- 3 108.47503782 2-1-4 108.76361358 2-1-5 111.15887802 3-1-4 107.72993107 3-1-5 110.96352458 4- 1- 5 109.65696126 5- 6- 7 117.77685863 5- 6- 9 121.16373587 5-15-16 110.30142158 5-15-17 110.78630779 5-15-18 109.37266004 5-19-20 109.25237236 6- 5-15 109.78208269 6- 5-19 111.04226665 6- 9-10 108.74365739 6- 9-11 110.78606876 6- 9-12 113.93403668 7- 6- 9 119.80169072 8-22-21 102.29962469 9-12-13 111.83953948 9-12-14 110.15826440 9-12-21 112.36282825 10- 9-11 107.89468167 10- 9-12 107.98431853 11- 9-12 107.30075886 12-21-22 108.54812741 13-12-14 108.83593840 13-12-21 108.27347688 14-12-21 105.09664289 15- 5-19 105.32630521 16-15-17 108.96902747 16-15-18 108.42064923 17-15-18 108.94315027 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 174 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 58 ( 58A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 509.58359653 Eigenvalues of metric 1 0.203E+00 0.210E+00 0.225E+00 0.247E+00 0.270E+00 0.301E+00 0.337E+00 0.344E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 9.175 MB (compressed) written to integral file ( 70.8%) Node minimum: 0.786 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 209230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 209230 RECORD LENGTH: 524288 Memory used in sort: 0.77 MW SORT1 READ 1603316. AND WROTE 179801. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.12 SEC SORT2 READ 1319583. AND WROTE 1464616. INTEGRALS IN 42 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 208498. Node maximum: 209965. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 * 0.42 0.30 REAL TIME * 1.65 SEC DISK USED * 34.47 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 -453.30569088 1349.841557 0.17360 -0.87020 -1.64305 0 start 2 0.000D+00 0.900D-02 -453.41686155 1345.292084 0.22519 -0.61787 -1.01501 1 diag,B 3 0.141D-01 0.230D-02 -453.42895898 1344.045015 0.19687 -0.53600 -0.91172 2 diag,B 4 0.410D-02 0.807D-03 -453.43136309 1343.805841 0.18766 -0.51279 -0.89681 3 diag,B 5 0.190D-02 0.225D-03 -453.43162376 1343.819310 0.19062 -0.51284 -0.90211 4 diag,B 6 0.574D-03 0.645D-04 -453.43164465 1343.814855 0.19274 -0.51365 -0.90170 5 diag,B 7 0.191D-03 0.121D-04 -453.43164515 1343.812762 0.19278 -0.51358 -0.90131 6 fixocc 8 0.322D-04 0.412D-05 -453.43164521 1343.812850 0.19275 -0.51362 -0.90127 7 diag,B 9 0.125D-04 0.156D-05 -453.43164522 1343.812959 0.19273 -0.51365 -0.90127 8 diag,B 10 0.574D-05 0.517D-06 -453.43164523 1343.812927 0.19271 -0.51365 -0.90127 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.431645225562 Nuclear energy 509.58359653 One-electron energy -1634.92170532 Two-electron energy 671.90646357 Virial quotient -1.00820650 !RHF STATE 1.1 Dipole moment 0.19270773 -0.51364603 -0.90126946 Dipole moment /Debye 0.48978212 -1.30547246 -2.29064843 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.324328 -20.319545 -20.234861 -11.110747 -11.106406 -11.065104 -11.042061 -11.039129 -11.011267 -1.417097 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.287454 -1.154932 -1.036223 -0.990053 -0.906172 -0.867747 -0.785669 -0.709450 -0.655895 -0.627847 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.602088 -0.594839 -0.568721 -0.551028 -0.545141 -0.522206 -0.507597 -0.496624 -0.486312 -0.463721 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.453552 -0.433588 -0.389124 -0.386109 -0.353459 -0.342977 -0.330620 0.455606 0.529839 HOMO 37.1 -0.330620 = -8.9966eV LUMO 38.1 0.455606 = 12.3977eV LUMO-HOMO 0.786226 = 21.3943eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 0.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.55 0.12 0.30 REAL TIME * 2.19 SEC DISK USED * 136.26 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 3.339345883 2.793547154 -0.870354049 2 H 1.00 3.966739913 2.738201009 -2.833191219 3 H 1.00 1.786114661 4.142765182 -0.718282760 4 H 1.00 4.885771646 3.483465607 0.299830515 5 C 6.00 2.524836557 0.169994786 0.040383733 6 C 6.00 0.485853853 -0.888523746 -1.632332175 7 H 1.00 0.638714704 -0.559830756 -3.648755062 8 H 1.00 -2.030658164 2.447062113 -1.282292450 9 C 6.00 -1.365348108 -2.770809027 -0.658555426 10 H 1.00 -0.626843057 -3.585216545 1.085589397 11 H 1.00 -1.630609476 -4.307160550 -2.013986515 12 C 6.00 -3.994671194 -1.655880453 -0.087619139 13 H 1.00 -5.093663031 -1.365990949 -1.805679470 14 H 1.00 -5.041259090 -2.911508006 1.167879689 15 C 6.00 4.802067548 -1.618139866 0.060926521 16 H 1.00 4.230934853 -3.494835058 0.684912256 17 H 1.00 5.635316741 -1.761794624 -1.816541452 18 H 1.00 6.222543234 -0.900905347 1.370126741 19 O 8.00 1.703325469 0.304008425 2.597246450 20 H 1.00 0.001233937 0.946175597 2.647785580 21 O 8.00 -3.849969665 0.681103492 1.222935585 22 O 8.00 -3.713916569 2.668124315 -0.583925813 Bond lengths in Bohr (Angstrom) 1-2 2.061411221 1-3 2.063017740 1-4 2.058337200 1-5 2.894113989 5-6 2.841811123 ( 1.090851836) ( 1.091701970) ( 1.089225134) ( 1.531499163) ( 1.503821678) 5-15 2.895449625 5-19 2.688937909 6- 7 2.048747612 6- 9 2.813927458 8-22 1.835740535 ( 1.532205951) ( 1.422924658) ( 1.084150543) ( 1.489066278) ( 0.971432053) 9-10 2.061720272 9-11 2.065897633 9-12 2.912451521 12-13 2.059987933 12-14 2.061122044 ( 1.091015380) ( 1.093225943) ( 1.541202967) ( 1.090098665) ( 1.090698811) 12-21 2.683278997 15-16 2.058527530 15-17 2.059083995 15-18 2.060626542 19-20 1.819903422 ( 1.419930090) ( 1.089325853) ( 1.089620322) ( 1.090436602) ( 0.963051413) 21-22 2.689146762 ( 1.423035178) Bond angles 1- 5- 6 110.75423177 1- 5-15 109.92071629 1- 5-19 109.87888274 2- 1- 3 108.47503782 2-1-4 108.76361358 2-1-5 111.15887802 3-1-4 107.72993107 3-1-5 110.96352458 4- 1- 5 109.65696126 5- 6- 7 117.77685863 5- 6- 9 121.16373587 5-15-16 110.30142158 5-15-17 110.78630779 5-15-18 109.37266004 5-19-20 109.25237236 6- 5-15 109.78208269 6- 5-19 111.04226665 6- 9-10 108.74365739 6- 9-11 110.78606876 6- 9-12 113.93403668 7- 6- 9 119.80169072 8-22-21 102.29962469 9-12-13 111.83953948 9-12-14 110.15826440 9-12-21 112.36282825 10- 9-11 107.89468167 10- 9-12 107.98431853 11- 9-12 107.30075886 12-21-22 108.54812741 13-12-14 108.83593840 13-12-21 108.27347688 14-12-21 105.09664289 15- 5-19 105.32630521 16-15-17 108.96902747 16-15-18 108.42064923 17-15-18 108.94315027 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 334 NUMBER OF SYMMETRY AOS: 325 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 509.58359653 Eigenvalues of metric 1 0.179E-02 0.256E-02 0.412E-02 0.452E-02 0.589E-02 0.708E-02 0.115E-01 0.141E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 590.610 MB (compressed) written to integral file ( 44.5%) Node minimum: 50.856 MB, node maximum: 99.877 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 24016230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 165692698. AND WROTE 21071797. INTEGRALS IN 61 RECORDS. CPU TIME: 2.46 SEC, REAL TIME: 5.83 SEC SORT2 READ 147762066. AND WROTE 168113616. INTEGRALS IN 2667 RECORDS. CPU TIME: 0.31 SEC, REAL TIME: 0.98 SEC Node minimum: 24008373. Node maximum: 24024090. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 0.84 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.75 4.21 0.12 0.30 REAL TIME * 12.08 SEC DISK USED * 2.49 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: 191 Previous basis size: 58 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> = 0.999829 < 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> = 0.999664 <11.1|11.1> = 0.999775 <12.1|12.1> = 0.999648 <13.1|13.1> = 0.999864 <14.1|14.1> = 0.999827 <15.1|15.1> = 0.999863 <16.1|16.1> = 0.999690 <17.1|17.1> = 0.999635 <18.1|18.1> = 0.999422 <19.1|19.1> = 0.998628 <20.1|20.1> = 0.998674 <21.1|21.1> = 0.998999 <22.1|22.1> = 0.998923 <23.1|23.1> = 0.998950 <24.1|24.1> = 0.998863 <25.1|25.1> = 0.998182 <26.1|26.1> = 0.999145 <27.1|27.1> = 0.999152 <28.1|28.1> = 0.999064 <29.1|29.1> = 0.998553 <30.1|30.1> = 0.998763 <31.1|31.1> = 0.998257 <32.1|32.1> = 0.997682 <33.1|33.1> = 0.996874 <34.1|34.1> = 0.997107 <35.1|35.1> = 0.996095 <36.1|36.1> = 0.996413 <37.1|37.1> = 0.998509 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 -458.62191861 1349.478823 0.20291 -0.53350 -0.92524 0 start 2 0.000D+00 0.116D-01 -459.16463709 1339.671855 0.21089 -0.49057 -0.69930 1 diag,B 3 0.197D-01 0.277D-02 -459.22067772 1340.820201 0.25084 -0.62251 -0.98487 2 diag,B 4 0.618D-02 0.105D-02 -459.23171710 1340.100166 0.26984 -0.65559 -0.98519 3 diag,B 5 0.240D-02 0.400D-03 -459.23428667 1340.160921 0.28332 -0.69106 -1.03242 4 diag,B 6 0.119D-02 0.128D-03 -459.23457917 1340.177252 0.28951 -0.70317 -1.03918 5 diag,B 7 0.460D-03 0.325D-04 -459.23459542 1340.174725 0.29026 -0.70347 -1.04079 6 diag,B 8 0.914D-04 0.127D-04 -459.23459866 1340.179501 0.29088 -0.70369 -1.04069 7 orth 9 0.422D-04 0.441D-05 -459.23459913 1340.180677 0.29113 -0.70343 -1.04070 8 diag,B 10 0.138D-04 0.193D-05 -459.23459923 1340.180254 0.29127 -0.70329 -1.04076 9 diag,B 11 0.670D-05 0.801D-06 -459.23459924 1340.180372 0.29130 -0.70328 -1.04075 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.234599239150 Nuclear energy 509.58359653 One-electron energy -1638.90838189 Two-electron energy 670.09018612 Virial quotient -1.00040538 !RHF STATE 1.1 Dipole moment 0.29130419 -0.70328321 -1.04074807 Dipole moment /Debye 0.74037291 -1.78745055 -2.64514449 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.628794 -20.626183 -20.547102 -11.295019 -11.294414 -11.244593 -11.238753 -11.227206 -11.222482 -1.494585 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.360446 -1.231606 -1.086649 -1.036459 -0.945496 -0.918358 -0.833319 -0.767238 -0.734391 -0.692383 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.661211 -0.658500 -0.626605 -0.609737 -0.598479 -0.574595 -0.560712 -0.544603 -0.539296 -0.526264 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.508935 -0.495826 -0.492452 -0.467832 -0.453942 -0.436481 -0.366175 0.169452 0.189566 HOMO 37.1 -0.366175 = -9.9641eV LUMO 38.1 0.169452 = 4.6110eV LUMO-HOMO 0.535627 = 14.5752eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 1.90 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 7.62 2.87 4.21 0.12 0.30 REAL TIME * 18.15 SEC DISK USED * 2.55 GB SF USED * 0.15 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 3.339345883 2.793547154 -0.870354049 2 H 1.00 3.966739913 2.738201009 -2.833191219 3 H 1.00 1.786114661 4.142765182 -0.718282760 4 H 1.00 4.885771646 3.483465607 0.299830515 5 C 6.00 2.524836557 0.169994786 0.040383733 6 C 6.00 0.485853853 -0.888523746 -1.632332175 7 H 1.00 0.638714704 -0.559830756 -3.648755062 8 H 1.00 -2.030658164 2.447062113 -1.282292450 9 C 6.00 -1.365348108 -2.770809027 -0.658555426 10 H 1.00 -0.626843057 -3.585216545 1.085589397 11 H 1.00 -1.630609476 -4.307160550 -2.013986515 12 C 6.00 -3.994671194 -1.655880453 -0.087619139 13 H 1.00 -5.093663031 -1.365990949 -1.805679470 14 H 1.00 -5.041259090 -2.911508006 1.167879689 15 C 6.00 4.802067548 -1.618139866 0.060926521 16 H 1.00 4.230934853 -3.494835058 0.684912256 17 H 1.00 5.635316741 -1.761794624 -1.816541452 18 H 1.00 6.222543234 -0.900905347 1.370126741 19 O 8.00 1.703325469 0.304008425 2.597246450 20 H 1.00 0.001233937 0.946175597 2.647785580 21 O 8.00 -3.849969665 0.681103492 1.222935585 22 O 8.00 -3.713916569 2.668124315 -0.583925813 Bond lengths in Bohr (Angstrom) 1-2 2.061411221 1-3 2.063017740 1-4 2.058337200 1-5 2.894113989 5-6 2.841811123 ( 1.090851836) ( 1.091701970) ( 1.089225134) ( 1.531499163) ( 1.503821678) 5-15 2.895449625 5-19 2.688937909 6- 7 2.048747612 6- 9 2.813927458 8-22 1.835740535 ( 1.532205951) ( 1.422924658) ( 1.084150543) ( 1.489066278) ( 0.971432053) 9-10 2.061720272 9-11 2.065897633 9-12 2.912451521 12-13 2.059987933 12-14 2.061122044 ( 1.091015380) ( 1.093225943) ( 1.541202967) ( 1.090098665) ( 1.090698811) 12-21 2.683278997 15-16 2.058527530 15-17 2.059083995 15-18 2.060626542 19-20 1.819903422 ( 1.419930090) ( 1.089325853) ( 1.089620322) ( 1.090436602) ( 0.963051413) 21-22 2.689146762 ( 1.423035178) Bond angles 1- 5- 6 110.75423177 1- 5-15 109.92071629 1- 5-19 109.87888274 2- 1- 3 108.47503782 2-1-4 108.76361358 2-1-5 111.15887802 3-1-4 107.72993107 3-1-5 110.96352458 4- 1- 5 109.65696126 5- 6- 7 117.77685863 5- 6- 9 121.16373587 5-15-16 110.30142158 5-15-17 110.78630779 5-15-18 109.37266004 5-19-20 109.25237236 6- 5-15 109.78208269 6- 5-19 111.04226665 6- 9-10 108.74365739 6- 9-11 110.78606876 6- 9-12 113.93403668 7- 6- 9 119.80169072 8-22-21 102.29962469 9-12-13 111.83953948 9-12-14 110.15826440 9-12-21 112.36282825 10- 9-11 107.89468167 10- 9-12 107.98431853 11- 9-12 107.30075886 12-21-22 108.54812741 13-12-14 108.83593840 13-12-21 108.27347688 14-12-21 105.09664289 15- 5-19 105.32630521 16-15-17 108.96902747 16-15-18 108.42064923 17-15-18 108.94315027 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 512 NUMBER OF SYMMETRY AOS: 494 NUMBER OF CONTRACTIONS: 387 ( 387A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 509.58359653 Eigenvalues of metric 1 0.279E-04 0.617E-04 0.122E-03 0.129E-03 0.189E-03 0.213E-03 0.252E-03 0.366E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10886.840 MB (compressed) written to integral file ( 44.7%) Node minimum: 871.891 MB, node maximum: 1936.458 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 402627225. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3045459129. AND WROTE 356631528. INTEGRALS IN 1027 RECORDS. CPU TIME: 47.07 SEC, REAL TIME: 72.02 SEC SORT2 READ 2479365744. AND WROTE 2818390581. INTEGRALS IN 23282 RECORDS. CPU TIME: 6.57 SEC, REAL TIME: 12.66 SEC Node minimum: 402595050. Node maximum: 402659403. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 2.41 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 69.95 62.32 2.87 4.21 0.12 0.30 REAL TIME * 121.69 SEC DISK USED * 41.81 GB SF USED * 0.15 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: 387 Previous basis size: 191 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> = 0.999999 < 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> = 0.999999 <10.1|10.1> = 0.999958 <11.1|11.1> = 0.999957 <12.1|12.1> = 0.999950 <13.1|13.1> = 0.999946 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999955 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999944 <18.1|18.1> = 0.999929 <19.1|19.1> = 0.999911 <20.1|20.1> = 0.999916 <21.1|21.1> = 0.999911 <22.1|22.1> = 0.999909 <23.1|23.1> = 0.999903 <24.1|24.1> = 0.999915 <25.1|25.1> = 0.999913 <26.1|26.1> = 0.999910 <27.1|27.1> = 0.999897 <28.1|28.1> = 0.999927 <29.1|29.1> = 0.999912 <30.1|30.1> = 0.999888 <31.1|31.1> = 0.999901 <32.1|32.1> = 0.999897 <33.1|33.1> = 0.999826 <34.1|34.1> = 0.999886 <35.1|35.1> = 0.999837 <36.1|36.1> = 0.999840 <37.1|37.1> = 0.999888 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 -459.30976750 1340.182225 0.29260 -0.70517 -1.03997 0 start 2 0.000D+00 0.278D-02 -459.35602998 1340.676327 0.28617 -0.70289 -1.01240 1 diag,B 3 0.900D-02 0.444D-03 -459.35907404 1340.304939 0.28738 -0.70698 -1.02929 2 diag,B 4 0.235D-02 0.100D-03 -459.35942768 1340.285182 0.29518 -0.72163 -1.04983 3 diag,B 5 0.617D-03 0.326D-04 -459.35947130 1340.214621 0.29813 -0.72757 -1.05692 4 diag,B 6 0.156D-03 0.117D-04 -459.35947651 1340.218882 0.29978 -0.73046 -1.06086 5 diag,B 7 0.629D-04 0.423D-05 -459.35947713 1340.219288 0.30021 -0.73142 -1.06109 6 diag,B 8 0.250D-04 0.181D-05 -459.35947724 1340.219166 0.30028 -0.73166 -1.06123 7 orth 9 0.962D-05 0.545D-06 -459.35947725 1340.219476 0.30028 -0.73170 -1.06118 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.359477252067 Nuclear energy 509.58359653 One-electron energy -1639.05281194 Two-electron energy 670.10973816 Virial quotient -1.00103870 !RHF STATE 1.1 Dipole moment 0.30028496 -0.73170135 -1.06118362 Dipole moment /Debye 0.76319825 -1.85967751 -2.69708306 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.630059 -20.627318 -20.549331 -11.296711 -11.292351 -11.240876 -11.237682 -11.221527 -11.217168 -1.494698 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.363833 -1.232175 -1.087063 -1.036753 -0.945890 -0.919007 -0.834485 -0.770361 -0.737319 -0.695421 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.664419 -0.661088 -0.629264 -0.612615 -0.600457 -0.577171 -0.563830 -0.546801 -0.542178 -0.530386 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.511736 -0.498484 -0.495526 -0.471256 -0.456995 -0.440785 -0.367456 0.041955 0.050168 HOMO 37.1 -0.367456 = -9.9990eV LUMO 38.1 0.041955 = 1.1416eV LUMO-HOMO 0.409411 = 11.1406eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 6.65 700 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 * 119.72 49.77 62.32 2.87 4.21 0.12 0.30 REAL TIME * 177.60 SEC DISK USED * 41.97 GB SF USED * 0.60 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: 929 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947 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: 350 ( 350 ) For full I/O caching in triples, increase memory by 2.46 Mwords to 1997.74 Mwords. Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 19305 Number of doubly external CSFs: 137918781 Total number of CSFs: 137938086 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 330.93 sec, npass= 1 Memory used: 942.60 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= 6.72D-17, Step= 1.63D-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: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 929 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 12.97 sec Construction of ABS: Pseudo-inverse stability 1.66E-10 Smallest eigenvalue of S 2.97E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.97E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.97E-05 (threshold= 2.97E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 7.73E-10 Smallest eigenvalue of S 2.33E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.33E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.33E-06 (threshold= 2.33E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.57 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.21 sec TOTAL ALPHA BETA Singles Contributions MO -0.002854194 -0.001443225 -0.001410969 Singles Contributions CABS -0.020472956 -0.010277792 -0.010195165 Pure DF-RHF relaxation -0.020366687 CPU time for singles 5.86 sec AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 947 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 311.33 sec CPU time for F12 matrices 192.62 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 1.47458820 -1.93404871 -461.31389265 -1.9544E+00 4.73E-01 8.95 1 1 1 0 0 2 1.47468436 -1.93413896 -461.31398290 -9.0255E-05 9.95E-05 45.07 0 0 0 1 1 3 1.47489079 -1.93436587 -461.31420981 -2.2690E-04 4.77E-07 90.65 0 0 0 2 2 4 1.47489275 -1.93436678 -461.31421072 -9.0939E-07 2.10E-09 148.57 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.47808163 -1.94456154 -461.32440548 -1.0196E-02 4.60E-04 196.99 1 1 1 1 1 6 1.47807959 -1.94456166 -461.32440560 -1.2031E-07 1.53E-08 256.27 1 1 1 2 2 7 1.47807988 -1.94456171 -461.32440565 -4.8079E-08 3.34E-11 318.80 1 1 1 3 3 CPU time for iterative RMP2-F12 318.80 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.331342119 -0.290116653 -0.021573654 -0.019651811 RMP2-F12/3*C(FIX) -0.321147188 -0.282754338 -0.020089530 -0.018303320 RMP2-F12/3*C(DX) -0.324749847 -0.286260847 -0.020144275 -0.018344725 RMP2-F12/3*C(FIX,DX) -0.354362346 -0.315161346 -0.020433592 -0.018767409 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.610365394 -1.208984026 -0.207822662 -0.193558707 RMP2-F12/3C(FIX) -1.941707513 -1.499100679 -0.229396316 -0.213210518 RMP2-F12/3*C(FIX) -1.931512582 -1.491738363 -0.227912192 -0.211862027 RMP2-F12/3*C(DX) -1.935115241 -1.495244873 -0.227966936 -0.211903432 RMP2-F12/3*C(FIX,DX) -1.964727741 -1.524145371 -0.228256253 -0.212326116 Reference energy -459.359477252074 CABS relaxation correction to RHF -0.020366687010 New reference energy -459.379843939084 RMP2-F12 singles (MO) energy -0.002854193742 RMP2-F12 pair energy -1.941707512919 RMP2-F12 correlation energy -1.944561706661 RMP2-F12/3C(FIX) energy -461.324405645745 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46992904 -1.60778794 -460.96726519 -1.60778794 -0.00535814 0.11D-04 0.20D-02 1 1 1259.53 2 1.47452846 -1.61352912 -460.97300637 -0.00574118 -0.00000516 0.19D-06 0.22D-05 2 2 1330.19 3 1.47462189 -1.61359341 -460.97307067 -0.00006430 -0.00000002 0.58D-08 0.61D-08 3 3 1467.58 4 1.47462247 -1.61359315 -460.97307040 0.00000027 0.00000000 0.14D-09 0.27D-10 4 4 1570.52 Norm of t1 vector: 0.03552856 S-energy: -0.00237555 T1 diagnostic: 0.00024171 Norm of t2 vector: 0.68801177 P-energy: -1.61121759 Alpha-Beta: -1.21054465 Alpha-Alpha: -0.20754695 Beta-Beta: -0.19312599 Spin contamination 0.00000000 Reference energy -459.379843939081 RHF-RMP2 correlation energy -1.613593146233 !RHF-RMP2 energy -460.993437085314 (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 1.47359057 -1.59557274 -460.95505000 -1.59557274 -0.04320507 0.69D-02 0.80D-02 1 1 3439.62 2 1.50974726 -1.63481075 -460.99428800 -0.03923801 -0.00338167 0.29D-03 0.10D-02 2 2 5252.05 3 1.52407737 -1.64335486 -461.00283211 -0.00854411 -0.00033949 0.14D-03 0.68D-04 3 3 7528.33 4 1.52964753 -1.64593865 -461.00541590 -0.00258379 -0.00004356 0.18D-04 0.10D-04 4 4 9471.66 5 1.53116150 -1.64615437 -461.00563163 -0.00021572 -0.00001048 0.92D-05 0.12D-05 5 5 11231.85 6 1.53188714 -1.64624109 -461.00571834 -0.00008671 -0.00000225 0.15D-05 0.41D-06 6 6 13893.62 7 1.53225041 -1.64628700 -461.00576425 -0.00004591 -0.00000049 0.41D-06 0.63D-07 6 1 16386.31 8 1.53234798 -1.64628606 -461.00576331 0.00000094 -0.00000011 0.66D-07 0.22D-07 6 3 19685.85 9 1.53240919 -1.64630061 -461.00577786 -0.00001455 -0.00000002 0.19D-07 0.31D-08 6 2 21527.77 10 1.53241515 -1.64630006 -461.00577731 0.00000055 0.00000000 0.31D-08 0.86D-09 6 4 23105.12 Norm of t1 vector: 0.13720425 S-energy: -0.00292170 T1 diagnostic: 0.01230904 D1 diagnostic: 0.04201610 Norm of t2 vector: 0.71665204 P-energy: -1.64337836 Alpha-Beta: -1.27949683 Alpha-Alpha: -0.18880633 Beta-Beta: -0.17507520 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 199.01 Mwords to 2194.29 Mwords. RESULTS ======= Reference energy -459.359477252071 CABS relaxation correction to RHF -0.020366687010 New reference energy -459.379843939081 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002921700063 RCCSD-F12a pair energy -1.963783360279 RCCSD-F12a correlation energy -1.966705060342 Triples (T) contribution -0.065302010379 Total correlation energy -2.032007070722 RHF-RCCSD-F12a energy -461.346548999424 RHF-RCCSD[T]-F12a energy -461.414260423154 RHF-RCCSD-T-F12a energy -461.410840983207 !RHF-RCCSD(T)-F12a energy -461.411851009803 Program statistics: Available memory in ccsd: 1994993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (10 integral passes) Max. memory used in cckint: 942598958 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.69 500 610 700 900 950 970 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 8.46 700 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 * 66035.95 65916.23 49.77 62.32 2.87 4.21 0.12 0.30 REAL TIME * 81300.70 SEC DISK USED * 164.81 GB SF USED * 121.35 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.41185101 -459.35947725 -459.23459924 -453.43164523 ********************************************************************************************************************************** Variable memory released