Primary working directories : /tmp/sb13343 Secondary working directories : /tmp/sb13343 Wavefunction directory : /users/sb13343/wfu/ Main file repository : /tmp/sb13343/ SHA1 : 2f93b14e38b02bb47069a8d5ce3dcbf0b700dd52 NAME : 2099.9.2f93b14 ARCHNAME : linux/x86_64 FC : /users/sb13343/bin/GCC/4.8.3/rtf/bin/gfortran BLASLIB : -L/users/sb13343/lib/acml_int64/gfortran64_int64/lib -lacml id : simonbennie Nodes nprocs c-2-11.local 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf memory,750,mw nosym gdirect DEN=[0.00002,0.00001,0.000008] DO i=1,#DEN Basis=avqz geometry={ANGSTROM; O1 0.795403 0.512402 -1.576241 H11 0.348365 -0.346589 -1.512112 H12 1.659238 0.356916 -1.148623 O2 0.638863 -0.555826 1.663468 H21 0.200925 0.296803 1.517640 H22 0.185508 -1.142184 1.036614 O3 2.882899 0.096173 0.205166 H31 2.222577 -0.219539 0.857220 H32 3.649689 -0.473141 0.305787 O4 -0.781556 -1.711613 -0.598538 H41 -1.624410 -1.231456 -0.440213 H42 -1.027171 -2.577446 -0.935940 O5 -2.789349 0.029507 -0.044619 H51 -3.322563 -0.042852 0.751943 H52 -2.171278 0.770168 0.124159 O6 -0.649976 1.711042 0.309216 H61 -0.082320 1.399426 -0.445913 H62 -0.584941 2.670109 0.314186 } {HF,direct;} canonical(i)=energy {ibba,bonds=1,iborth='ZBD'} {embed,proj,actelec=20,Aotrunc, DENKEEP=DEN(i) atoms, O2,H21,H22,O4,H41,H42} {HF;noenest;wf,20} dft_prime(i)=energy {CCSD;wf,20} final(i)=energy correct(i) = canonical(i)-dft_prime(i) final_correct(i)=final(i)+correct(i) {embed,remove,proj} ENDDO table,den,canonical,correct,final_correct Variables initialized (862), CPU time= 0.01 sec Commands initialized (677), CPU time= 0.03 sec, 545 directives. Default parameters read. Elapsed time= 0.12 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2099.9 linked Nov 25 2014 21:05:22 ********************************************************************************************************************************** LABEL * 64 bit mpp version DATE: 07-Jan-15 TIME: 02:00:24 ********************************************************************************************************************************** SHA1: 2f93b14e38b02bb47069a8d5ce3dcbf0b700dd52 ********************************************************************************************************************************** Variable memory set to 750000000 words, buffer space 230000 words SETTING DEN(1) = 0.00002000 SETTING DEN(2) = 0.00001000 SETTING DEN(3) = 0.00000800 DO I = 1.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 1.503093829 0.968299446 -2.978663796 2 H11 1.00 0.658314441 -0.654958288 -2.857477550 3 H12 1.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 8.00 5.447889555 0.181740631 0.387707550 8 H31 1.00 4.200061821 -0.414868584 1.619911028 9 H32 1.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 8.00 -5.271105676 0.055760149 -0.084317690 14 H51 1.00 -6.278734102 -0.080978544 1.420966331 15 H52 1.00 -4.103120760 1.455406590 0.234626506 16 O6 8.00 -1.228276628 3.233400768 0.584333553 17 H61 1.00 -0.155562255 2.644531872 -0.842653445 18 H62 1.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 300.67163614 Eigenvalues of metric 1 0.515E-05 0.692E-05 0.860E-05 0.959E-05 0.113E-04 0.120E-04 0.149E-04 0.151E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 * 5.94 5.71 REAL TIME * 6.32 SEC DISK USED * 0.00 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26898609 955.395288 -0.79020 -0.67698 0.47836 0 3261.7 3315.5 start 2 0.000D+00 0.267D-02 -456.39758943 937.959832 -0.56338 -0.36355 0.23196 1 3106.4 6421.9 diag 3 0.209D-02 0.147D-02 -456.43589863 945.391003 -0.59752 -0.44916 0.30168 2 2891.1 9313.0 diag 4 0.709D-03 0.180D-03 -456.43703165 944.814921 -0.58828 -0.44882 0.29936 3 2696.5 12009.5 diag 5 0.125D-03 0.403D-04 -456.43711351 944.857681 -0.58484 -0.44784 0.29981 4 2441.3 14450.8 diag 6 0.296D-04 0.115D-04 -456.43712061 944.854213 -0.58408 -0.44768 0.29884 5 2198.0 16648.7 diag 7 0.936D-05 0.556D-05 -456.43712173 944.853116 -0.58379 -0.44780 0.29934 6 1946.6 18595.4 diag 8 0.359D-05 0.122D-05 -456.43712183 944.854119 -0.58371 -0.44769 0.29924 7 1771.2 20366.5 diag 9 0.136D-05 0.217D-06 -456.43712182 944.853811 -0.58370 -0.44770 0.29925 0 1508.2 21874.8 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.437121824641 Nuclear energy 300.67163614 One-electron energy -1229.53566327 Two-electron energy 472.42690530 Virial quotient -1.00098634 !RHF STATE 1.1 Dipole moment -0.58369502 -0.44769599 0.29924840 Dipole moment /Debye -1.48350760 -1.13785517 0.76056376 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.571704 -20.567863 -20.567019 -20.550463 -20.548277 -20.543529 -1.372231 -1.358667 -1.352827 -1.343888 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.335566 -1.324929 -0.746130 -0.732069 -0.721331 -0.718793 -0.701766 -0.698451 -0.637101 -0.603230 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.595518 -0.580216 -0.576583 -0.552102 -0.521904 -0.517869 -0.514579 -0.500656 -0.494970 -0.490697 31.1 32.1 0.021556 0.030930 HOMO 30.1 -0.490697 = -13.3525eV LUMO 31.1 0.021556 = 0.5866eV LUMO-HOMO 0.512253 = 13.9391eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 22.16 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 21884.39 21878.45 5.71 REAL TIME * 21890.51 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(1) = -456.43712182 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.95E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.69E-09 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 2 H11 0.820571 0.931615 1 O1 - 3 H12 0.793894 0.898081 1 O1 - 17 H61 0.117486 0.098810 1 O1 - 16 O6 0.044862 0.016181 1 O1 - 7 O3 0.023720 0.008799 2 H11 - 1 O1 0.820571 0.931615 2 H11 - 10 O4 0.040297 0.033679 3 H12 - 1 O1 0.793894 0.898081 3 H12 - 7 O3 0.060661 0.052211 4 O2 - 5 H21 0.826401 0.940519 4 O2 - 6 H22 0.820531 0.929290 4 O2 - 8 H31 0.079606 0.065393 4 O2 - 7 O3 0.032457 0.011775 5 H21 - 4 O2 0.826401 0.940519 5 H21 - 16 O6 0.034812 0.029053 6 H22 - 4 O2 0.820531 0.929290 6 H22 - 10 O4 0.041407 0.034747 7 O3 - 9 H32 0.853716 0.998478 7 O3 - 8 H31 0.782041 0.870799 7 O3 - 3 H12 0.060661 0.052211 7 O3 - 4 O2 0.032457 0.011775 7 O3 - 1 O1 0.023720 0.008799 8 H31 - 7 O3 0.782041 0.870799 8 H31 - 4 O2 0.079606 0.065393 9 H32 - 7 O3 0.853716 0.998478 10 O4 - 12 H42 0.845558 0.998140 10 O4 - 11 H41 0.769525 0.861410 10 O4 - 6 H22 0.041407 0.034747 10 O4 - 2 H11 0.040297 0.033679 10 O4 - 13 O5 0.032889 0.012005 11 H41 - 10 O4 0.769525 0.861410 11 H41 - 13 O5 0.084644 0.071889 12 H42 - 10 O4 0.845558 0.998140 13 O5 - 14 H51 0.854841 0.999101 13 O5 - 15 H52 0.781830 0.878014 13 O5 - 11 H41 0.084644 0.071889 13 O5 - 10 O4 0.032889 0.012005 13 O5 - 16 O6 0.028849 0.010633 14 H51 - 13 O5 0.854841 0.999101 15 H52 - 13 O5 0.781830 0.878014 15 H52 - 16 O6 0.073686 0.062789 16 O6 - 18 H62 0.843043 0.997974 16 O6 - 17 H61 0.739139 0.812247 16 O6 - 15 H52 0.073686 0.062789 16 O6 - 1 O1 0.044862 0.016181 16 O6 - 5 H21 0.034812 0.029053 16 O6 - 13 O5 0.028849 0.010633 17 H61 - 16 O6 0.739139 0.812247 17 H61 - 1 O1 0.117486 0.098810 18 H62 - 16 O6 0.843043 0.997974 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.824770 2 H11 0.866046 3 H12 0.860459 4 O2 1.796889 5 H21 0.866426 6 H22 0.867683 7 O3 1.754260 8 H31 0.865547 9 H32 0.861993 10 O4 1.766149 11 H41 0.859546 12 H42 0.854625 13 O5 1.787364 14 H51 0.861428 15 H52 0.860939 16 O6 1.781358 17 H61 0.861614 18 H62 0.852903 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.82953 4.89812 8.72765 -0.72765 2 H11 0.63400 0.63400 0.36600 3 H12 0.62645 0.62645 0.37355 4 O2 3.83161 4.89546 8.72707 -0.72707 5 H21 0.63452 0.63452 0.36548 6 H22 0.63625 0.63625 0.36375 7 O3 3.83525 4.91669 8.75194 -0.75194 8 H31 0.63332 0.63332 0.36668 9 H32 0.62851 0.62851 0.37149 10 O4 3.83601 4.92208 8.75809 -0.75809 11 H41 0.62523 0.62523 0.37477 12 H42 0.61872 0.61872 0.38128 13 O5 3.83454 4.90257 8.73710 -0.73710 14 H51 0.62775 0.62775 0.37225 15 H52 0.62709 0.62709 0.37291 16 O6 3.83507 4.92678 8.76185 -0.76185 17 H61 0.62800 0.62800 0.37200 18 H62 0.61647 0.61647 0.38353 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99998 1 O1 2s 1.82955 1 O1 2p 1.46322 1.55330 1.88160 2 H11 1s 0.63400 3 H12 1s 0.62645 4 O2 1s 1.99998 4 O2 2s 1.83163 4 O2 2p 1.73847 1.38050 1.77649 5 H21 1s 0.63452 6 H22 1s 0.63625 7 O3 1s 1.99998 7 O3 2s 1.83527 7 O3 2p 1.42270 1.75334 1.74065 8 H31 1s 0.63332 9 H32 1s 0.62851 10 O4 1s 1.99997 10 O4 2s 1.83604 10 O4 2p 1.59133 1.43807 1.89268 11 H41 1s 0.62523 12 H42 1s 0.61872 13 O5 1s 1.99998 13 O5 2s 1.83456 13 O5 2p 1.62405 1.67123 1.60728 14 H51 1s 0.62775 15 H52 1s 0.62709 16 O6 1s 1.99997 16 O6 2s 1.83510 16 O6 2p 1.80473 1.40539 1.71666 17 H61 1s 0.62800 18 H62 1s 0.61647 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.553955 O5 13 2.000 2 1 -20.550846 O4 10 2.000 3 1 -20.546562 O6 16 2.000 4 1 -20.536146 O2 4 2.000 5 1 -20.531407 O3 7 2.000 6 1 -20.530536 O1 1 2.000 7 1 -1.047283 O4 10 1.978 (other: 0.022) 8 1 -0.898046 O6 16 1.979 (other: 0.021) 9 1 -0.874922 O2 4 2.000 10 1 -0.856090 O1 1 2.000 11 1 -0.853625 O4 10 1.437 H41 11 0.557 12 1 -0.850587 O6 16 1.457 H61 17 0.532 13 1 -0.847992 O5 13 1.427 H52 15 0.568 14 1 -0.833517 O5 13 2.000 15 1 -0.831036 O3 7 1.424 H31 8 0.573 16 1 -0.816330 O1 1 1.414 H12 3 0.582 17 1 -0.815720 O2 4 1.389 H22 6 0.607 18 1 -0.813217 O2 4 1.385 H21 5 0.611 19 1 -0.809825 O4 10 1.363 H42 12 0.615 (other: 0.022) 20 1 -0.807074 O5 13 1.358 H51 14 0.625 21 1 -0.798105 O1 1 1.384 H11 2 0.608 22 1 -0.797678 O6 16 1.361 H62 18 0.609 H61 17 0.021 23 1 -0.792164 O3 7 1.356 H32 9 0.626 24 1 -0.770379 O3 7 2.000 25 1 -0.754028 O3 7 1.961 H12 3 0.031 26 1 -0.727068 O5 13 1.942 H41 11 0.047 27 1 -0.678985 O6 16 1.949 H52 15 0.038 28 1 -0.656337 O1 1 1.915 H61 17 0.070 29 1 -0.632022 O2 4 1.942 H31 8 0.047 30 1 -0.529444 O4 10 1.969 (other: 0.031) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 30.70 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL IBBA HF INT CPU TIMES * 21885.12 0.73 21878.45 5.71 REAL TIME * 21891.33 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O2 H21 H22 O4 H41 H42 MOs in active region: 2.1 4.1 7.1 9.1 11.1 17.1 18.1 19.1 29.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 1.503093829 0.968299446 -2.978663796 2 H11 1.00 0.658314441 -0.654958288 -2.857477550 3 H12 1.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 8.00 5.447889555 0.181740631 0.387707550 8 H31 1.00 4.200061821 -0.414868584 1.619911028 9 H32 1.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 8.00 -5.271105676 0.055760149 -0.084317690 14 H51 1.00 -6.278734102 -0.080978544 1.420966331 15 H52 1.00 -4.103120760 1.455406590 0.234626506 16 O6 8.00 -1.228276628 3.233400768 0.584333553 17 H61 1.00 -0.155562255 2.644531872 -0.842653445 18 H62 1.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 300.67163614 Eigenvalues of metric 1 0.515E-05 0.692E-05 0.860E-05 0.959E-05 0.113E-04 0.120E-04 0.149E-04 0.151E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000020000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.98392712 Mulliken net orbital population of active AOs = 11.08862968 Mulliken net opbital population on environment AOs = 10.89529744 Functions with sufficent density 1- 20 2 4 5 6 7 8 9 13 14 16 17 18 19 20 21 38 40 41 81 83 21- 40 84 85 90 92 93 94 95 96 97 108 109 110 111 112 123 124 127 129 130 131 41- 60 138 140 141 142 143 154 156 157 173 174 175 176 177 178 179 180 181 182 183 184 61- 80 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 81-100 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 101-120 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 121-140 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 141-160 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 161-180 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 181-200 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 201-220 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 221-240 346 348 349 350 351 352 353 357 359 360 361 362 363 364 365 383 425 426 427 428 241-260 429 433 435 436 437 438 439 440 441 452 453 454 455 464 467 468 470 471 473 474 261-280 475 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 281-300 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 301-320 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 321-340 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 341-360 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 361-380 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 381-400 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 401-420 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 421-440 676 677 678 679 680 681 682 683 684 685 686 687 688 690 692 693 694 695 696 697 441-460 704 705 706 707 708 709 721 723 725 726 727 728 729 769 771 772 780 782 783 815 461-480 817 818 819 826 827 828 829 830 831 843 844 845 862 864 865 866 867 868 869 876 481-500 877 878 879 880 881 898 899 900 901 941 943 944 945 952 953 954 955 956 957 969 501-511 970 971 972 987 989 990 999 1000 1001 1002 1003 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 37 38 39 40 21- 40 41 81 83 84 85 89 90 91 92 93 94 95 96 97 108 109 110 111 112 120 41- 60 121 122 123 124 125 126 127 129 130 131 138 139 140 141 142 143 154 155 156 157 61- 80 158 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 81-100 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 101-120 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 121-140 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 141-160 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 161-180 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 181-200 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 201-220 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 221-240 332 333 334 335 336 337 338 339 340 341 342 343 344 346 348 349 350 351 352 353 241-260 357 358 359 360 361 362 363 364 365 381 382 383 384 385 425 426 427 428 429 433 261-280 434 435 436 437 438 439 440 441 452 453 454 455 456 464 465 466 467 468 469 470 281-300 471 473 474 475 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 301-320 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 321-340 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 341-360 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 361-380 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 381-400 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 401-420 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 421-440 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 441-460 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 690 692 693 694 461-480 695 696 697 704 705 706 707 708 709 720 721 722 723 724 725 726 727 728 729 769 481-500 771 772 780 781 782 783 784 785 815 817 818 819 826 827 828 829 830 831 842 843 501-520 844 845 846 862 864 865 866 867 868 869 876 877 878 879 880 881 897 898 899 900 521-540 901 941 943 944 945 952 953 954 955 956 957 968 969 970 971 972 987 989 990 998 541-545 999 1000 1001 1002 1003 Number of functions is being trimmed from1032 to 545 Trimmed basis set is: Basis set: RE-BASIS Basis size: 545 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 0.000000 1 s 9199.000000 -0.000159 0.000000 0.000000 1 s 2091.000000 -0.000829 0.000000 0.000000 1 s 590.900000 -0.003508 0.000000 0.000000 1 s 192.300000 -0.012156 0.000000 0.000000 1 s 69.320000 -0.036261 0.000000 0.000000 1 s 26.970000 -0.082992 0.000000 0.000000 1 s 11.100000 -0.152090 0.000000 0.000000 1 s 4.682000 -0.115331 0.000000 0.000000 1 s 1.428000 0.288979 0.000000 0.000000 1 s 0.554700 0.586128 1.000000 0.000000 1 s 0.206700 0.277624 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 1 p 1.531000 0.356731 0.000000 0.000000 1 p 0.530200 0.448309 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 1.000000 1 p 0.053480 1.000000 1 d 0.154000 0.577350 2 s 82.640000 0.002006 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 2 s 0.797700 0.256875 0.000000 0.000000 2 s 0.258100 0.497368 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 1.000000 2 s 0.023630 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 0.190000 0.577350 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 3 s 0.797700 0.256875 0.000000 0.000000 3 s 0.258100 0.497368 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 1.000000 3 s 0.023630 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 0.190000 0.577350 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 -0.000020 0.000000 0.000000 7 s 9199.000000 -0.000159 0.000000 0.000000 7 s 2091.000000 -0.000829 0.000000 0.000000 7 s 590.900000 -0.003508 0.000000 0.000000 7 s 192.300000 -0.012156 0.000000 0.000000 7 s 69.320000 -0.036261 0.000000 0.000000 7 s 26.970000 -0.082992 0.000000 0.000000 7 s 11.100000 -0.152090 0.000000 0.000000 7 s 4.682000 -0.115331 0.000000 0.000000 7 s 1.428000 0.288979 0.000000 0.000000 7 s 0.554700 0.586128 1.000000 0.000000 7 s 0.206700 0.277624 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 7 p 1.531000 0.356731 0.000000 0.000000 7 p 0.530200 0.448309 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 1.000000 7 p 0.053480 1.000000 7 d 0.154000 0.577350 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 0.190000 0.577350 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 9 s 0.797700 0.256875 0.000000 0.000000 9 s 0.258100 0.497368 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 1.000000 9 s 0.023630 1.000000 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 -0.000020 0.000000 0.000000 13 s 9199.000000 -0.000159 0.000000 0.000000 13 s 2091.000000 -0.000829 0.000000 0.000000 13 s 590.900000 -0.003508 0.000000 0.000000 13 s 192.300000 -0.012156 0.000000 0.000000 13 s 69.320000 -0.036261 0.000000 0.000000 13 s 26.970000 -0.082992 0.000000 0.000000 13 s 11.100000 -0.152090 0.000000 0.000000 13 s 4.682000 -0.115331 0.000000 0.000000 13 s 1.428000 0.288979 0.000000 0.000000 13 s 0.554700 0.586128 1.000000 0.000000 13 s 0.206700 0.277624 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 13 p 14.660000 0.041799 0.000000 13 p 4.459000 0.161143 0.000000 13 p 1.531000 0.356731 0.000000 13 p 0.530200 0.448309 0.000000 13 p 0.175000 0.244940 1.000000 13 p 0.053480 1.000000 13 d 0.444000 0.577350 13 d 0.154000 0.577350 14 s 82.640000 0.002006 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 14 s 0.797700 0.256875 0.000000 0.000000 14 s 0.258100 0.497368 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 15 s 82.640000 0.002006 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 15 s 0.797700 0.256875 0.000000 0.000000 15 s 0.258100 0.497368 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 1.000000 15 s 0.023630 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 0.190000 0.577350 16 s 61420.000000 -0.000020 0.000000 0.000000 16 s 9199.000000 -0.000159 0.000000 0.000000 16 s 2091.000000 -0.000829 0.000000 0.000000 16 s 590.900000 -0.003508 0.000000 0.000000 16 s 192.300000 -0.012156 0.000000 0.000000 16 s 69.320000 -0.036261 0.000000 0.000000 16 s 26.970000 -0.082992 0.000000 0.000000 16 s 11.100000 -0.152090 0.000000 0.000000 16 s 4.682000 -0.115331 0.000000 0.000000 16 s 1.428000 0.288979 0.000000 0.000000 16 s 0.554700 0.586128 1.000000 0.000000 16 s 0.206700 0.277624 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 16 p 14.660000 0.041799 0.000000 16 p 4.459000 0.161143 0.000000 16 p 1.531000 0.356731 0.000000 16 p 0.530200 0.448309 0.000000 16 p 0.175000 0.244940 1.000000 16 p 0.053480 1.000000 16 d 0.154000 0.577350 17 s 82.640000 0.002006 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 17 s 0.797700 0.256875 0.000000 0.000000 17 s 0.258100 0.497368 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 1.000000 17 s 0.023630 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 0.190000 0.577350 18 s 82.640000 0.002006 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 18 s 0.797700 0.256875 0.000000 0.000000 18 s 0.258100 0.497368 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 3.775000 0.577350 1 d 1.300000 0.577350 1 d 0.444000 0.577350 1 d 0.154000 0.577350 1 f 2.666000 0.258199 1 f 0.859000 0.258199 1 f 0.324000 0.258199 1 g 1.846000 0.097590 1 g 0.714000 0.097590 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 2.292000 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 2.062000 0.577350 2 d 0.662000 0.577350 2 d 0.190000 0.577350 2 f 1.397000 0.258199 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 1.503093829 0.968299446 -2.978663796 2 H11 0.00 0.658314441 -0.654958288 -2.857477550 3 H12 0.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 0.00 5.447889555 0.181740631 0.387707550 8 H31 0.00 4.200061821 -0.414868584 1.619911028 9 H32 0.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 0.00 -5.271105676 0.055760149 -0.084317690 14 H51 0.00 -6.278734102 -0.080978544 1.420966331 15 H52 0.00 -4.103120760 1.455406590 0.234626506 16 O6 0.00 -1.228276628 3.233400768 0.584333553 17 H61 0.00 -0.155562255 2.644531872 -0.842653445 18 H62 0.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 782 NUMBER OF SYMMETRY AOS: 680 NUMBER OF CONTRACTIONS: 545 ( 545A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.48620034 Eigenvalues of metric 1 0.903E-05 0.120E-04 0.173E-04 0.189E-04 0.226E-04 0.256E-04 0.281E-04 0.336E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.56670258835385 36.486200342939419 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 1.503093829 0.968299446 -2.978663796 2 H11 0.00 0.658314441 -0.654958288 -2.857477550 3 H12 0.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 0.00 5.447889555 0.181740631 0.387707550 8 H31 0.00 4.200061821 -0.414868584 1.619911028 9 H32 0.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 0.00 -5.271105676 0.055760149 -0.084317690 14 H51 0.00 -6.278734102 -0.080978544 1.420966331 15 H52 0.00 -4.103120760 1.455406590 0.234626506 16 O6 0.00 -1.228276628 3.233400768 0.584333553 17 H61 0.00 -0.155562255 2.644531872 -0.842653445 18 H62 0.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 782 NUMBER OF SYMMETRY AOS: 680 NUMBER OF CONTRACTIONS: 545 ( 545A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.48620034 Eigenvalues of metric 1 0.903E-05 0.120E-04 0.173E-04 0.189E-04 0.226E-04 0.256E-04 0.281E-04 0.336E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.29 500 610 700 900 950 970 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 10 97.19 700 1000 520 2100 4100 1001 5100 9000 9001 5000 GEOM BASIS MCVARS RHF EMBED MO BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CPU TIMES * 28643.01 1.34 0.73 21878.45 5.71 REAL TIME * 28651.30 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.43693123 187.870728 -1.85908 -0.04582 -0.70776 0 285.8 286.2 start 2 0.000D+00 0.628D-04 -456.43694609 187.900493 -1.85228 -0.04030 -0.71436 1 256.2 542.4 diag 3 0.480D-04 0.145D-04 -456.43694704 187.885106 -1.85083 -0.03994 -0.71436 2 227.9 770.3 diag 4 0.817D-05 0.661D-05 -456.43694722 187.891632 -1.85070 -0.03965 -0.71479 3 207.9 978.2 diag 5 0.289D-05 0.145D-05 -456.43694721 187.890971 -1.85045 -0.03953 -0.71490 4 192.0 1170.2 diag 6 0.777D-06 0.316D-06 -456.43694722 187.891032 -1.85042 -0.03952 -0.71492 0 160.8 1330.9 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.436947216554 Nuclear energy -267.56670259 One-electron energy -282.81576039 Two-electron energy 93.94551591 Projector correction -0.1492E-06 Virial quotient -3.00290999 !RHF STATE 1.1 Dipole moment -1.85041962 -0.03951509 -0.71491920 Dipole moment /Debye -4.70298949 -0.10043076 -1.81702433 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.571619 -20.548138 -1.360393 -1.337165 -0.726790 -0.699398 -0.609788 -0.577017 -0.524324 -0.507731 11.1 12.1 0.024586 0.036235 HOMO 10.1 -0.507731 = -13.8161eV LUMO 11.1 0.024586 = 0.6690eV LUMO-HOMO 0.532317 = 14.4851eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.29 500 610 700 900 950 970 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 11 103.25 700 1000 520 2100 4100 1001 5100 9000 9001 5000 GEOM BASIS MCVARS RHF EMBED MO BASIS EMBED MO POTENTIA CHANGE-E PROJECT 2101 RHF PROGRAMS * TOTAL HF INT IBBA HF INT CPU TIMES * 29974.49 1331.47 1.34 0.73 21878.45 5.71 REAL TIME * 29983.03 SEC DISK USED * 411.45 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(1) = -456.43694722 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 535 ( 535 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 4280 Number of doubly external CSFs: 9161340 Total number of CSFs: 9165621 Length of J-op integral file: 0.00 MB Length of K-op integral file: 20.40 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 10.76 MW Disk space for bucket sort: 48.15 MW D2EXT transformation finished. Total time: 799.43 sec (Integrals: 0.00 sec, Transformation: 798.73 sec, Sort: 0.69 sec) Reference energy: -456.43694706 MP2 singlet pair energy: -0.36893811 MP2 triplet pair energy: -0.20286388 MP2 correlation energy: -0.57180199 MP2 total energy: -457.00874906 SCS-MP2 correlation energy: -0.56895215 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00589921 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12454800 -0.57523879 -457.01218585 -0.00343679 0.00730778 0.14D-02 0.18D-02 1 1 1742.48 938.17 2 1.13097757 -0.57573535 -457.01268241 -0.00049656 -0.00913151 0.22D-04 0.20D-03 2 2 3508.88 1360.46 3 1.13334223 -0.57584264 -457.01278971 -0.00010729 -0.00177802 0.12D-04 0.96D-05 3 3 5296.96 1505.83 4 1.13406996 -0.57584230 -457.01278936 0.00000034 -0.00036809 0.69D-06 0.95D-06 4 4 7085.85 1580.46 5 1.13421488 -0.57583839 -457.01278546 0.00000391 -0.00004949 0.20D-06 0.63D-07 5 5 8875.46 1623.95 6 1.13426158 -0.57583418 -457.01278124 0.00000421 -0.00001180 0.21D-07 0.53D-08 6 6 10656.05 1651.67 7 1.13427042 -0.57583373 -457.01278079 0.00000045 -0.00000066 0.22D-08 0.94D-09 6 1 12430.92 1670.34 8 1.13427255 -0.57583360 -457.01278066 0.00000013 0.00000003 0.39D-09 0.13D-09 6 2 14206.37 1684.44 Norm of t1 vector: 0.04844890 S-energy: -0.00000014 T1 diagnostic: 0.00856464 D1 diagnostic: 0.01925569 RESULTS ======= Reference energy -456.436947064658 CCSD singlet pair energy -0.395167677663 CCSD triplet pair energy -0.180665777382 CCSD correlation energy -0.575833598125 !CCSD total energy -457.012780662782 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 804.83 1.38 806.21 813.62 CCSD iterations 13401.97 26.05 13428.02 13474.54 Program statistics: Available memory in ccsd: 749999644 Min. memory needed in ccsd: 26677419 Max. memory used in ccsd: 34609599 Max. memory used in cckext: 25715896 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 151.44 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 11 103.25 700 1000 520 2100 4100 1001 5100 9000 9001 5000 GEOM BASIS MCVARS RHF EMBED MO BASIS EMBED MO POTENTIA CHANGE-E PROJECT 2101 RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CPU TIMES * 44181.38 14206.89 1331.47 1.34 0.73 21878.45 5.71 REAL TIME * 44271.80 SEC DISK USED * 2.67 GB SF USED * 803.53 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(1) = -457.01278066 AU SETTING CORRECT(1) = -0.00017461 AU SETTING FINAL_CORRECT(1) = -457.01295527 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 2.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 1.503093829 0.968299446 -2.978663796 2 H11 1.00 0.658314441 -0.654958288 -2.857477550 3 H12 1.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 8.00 5.447889555 0.181740631 0.387707550 8 H31 1.00 4.200061821 -0.414868584 1.619911028 9 H32 1.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 8.00 -5.271105676 0.055760149 -0.084317690 14 H51 1.00 -6.278734102 -0.080978544 1.420966331 15 H52 1.00 -4.103120760 1.455406590 0.234626506 16 O6 8.00 -1.228276628 3.233400768 0.584333553 17 H61 1.00 -0.155562255 2.644531872 -0.842653445 18 H62 1.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 300.67163614 Eigenvalues of metric 1 0.515E-05 0.692E-05 0.860E-05 0.959E-05 0.113E-04 0.120E-04 0.149E-04 0.151E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 6 94.85 1000 520 4100 1001 9001 700 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CPU TIMES * 44187.55 6.16 14206.89 1331.47 1.34 0.73 21878.45 5.71 REAL TIME * 44278.24 SEC DISK USED * 2.67 GB SF USED * 803.53 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26898609 955.395288 -0.79020 -0.67698 0.47836 0 3274.0 3330.1 start 2 0.000D+00 0.267D-02 -456.39758943 937.959832 -0.56338 -0.36355 0.23196 1 3165.3 6495.4 diag 3 0.209D-02 0.147D-02 -456.43589863 945.391003 -0.59752 -0.44916 0.30168 2 2977.0 9472.4 diag 4 0.709D-03 0.180D-03 -456.43703165 944.814921 -0.58828 -0.44882 0.29936 3 2755.4 12227.7 diag 5 0.125D-03 0.403D-04 -456.43711351 944.857681 -0.58484 -0.44784 0.29981 4 2503.9 14731.6 diag 6 0.296D-04 0.115D-04 -456.43712061 944.854213 -0.58408 -0.44768 0.29884 5 2198.9 16930.5 diag 7 0.936D-05 0.556D-05 -456.43712173 944.853116 -0.58379 -0.44780 0.29934 6 1946.3 18876.8 diag 8 0.359D-05 0.122D-05 -456.43712183 944.854119 -0.58371 -0.44769 0.29924 7 1770.7 20647.5 diag 9 0.136D-05 0.217D-06 -456.43712182 944.853811 -0.58370 -0.44770 0.29925 0 1508.1 22155.6 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.437121824637 Nuclear energy 300.67163614 One-electron energy -1229.53566327 Two-electron energy 472.42690530 Virial quotient -1.00098634 !RHF STATE 1.1 Dipole moment -0.58369502 -0.44769599 0.29924840 Dipole moment /Debye -1.48350760 -1.13785517 0.76056376 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.571704 -20.567863 -20.567019 -20.550463 -20.548277 -20.543529 -1.372231 -1.358667 -1.352827 -1.343888 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.335566 -1.324929 -0.746130 -0.732069 -0.721331 -0.718793 -0.701766 -0.698451 -0.637101 -0.603230 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.595518 -0.580216 -0.576583 -0.552102 -0.521904 -0.517869 -0.514579 -0.500656 -0.494970 -0.490697 31.1 32.1 0.021556 0.030930 HOMO 30.1 -0.490697 = -13.3525eV LUMO 31.1 0.021556 = 0.5866eV LUMO-HOMO 0.512253 = 13.9391eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 7 116.73 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CPU TIMES * 66346.99 22159.42 6.16 14206.89 1331.47 1.34 0.73 21878.45 5.71 REAL TIME * 66446.29 SEC DISK USED * 2.67 GB SF USED * 803.53 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(2) = -456.43712182 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.95E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.69E-09 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 2 H11 0.820571 0.931615 1 O1 - 3 H12 0.793894 0.898081 1 O1 - 17 H61 0.117486 0.098810 1 O1 - 16 O6 0.044862 0.016181 1 O1 - 7 O3 0.023720 0.008799 2 H11 - 1 O1 0.820571 0.931615 2 H11 - 10 O4 0.040297 0.033679 3 H12 - 1 O1 0.793894 0.898081 3 H12 - 7 O3 0.060661 0.052211 4 O2 - 5 H21 0.826401 0.940519 4 O2 - 6 H22 0.820531 0.929290 4 O2 - 8 H31 0.079606 0.065393 4 O2 - 7 O3 0.032457 0.011775 5 H21 - 4 O2 0.826401 0.940519 5 H21 - 16 O6 0.034812 0.029053 6 H22 - 4 O2 0.820531 0.929290 6 H22 - 10 O4 0.041407 0.034747 7 O3 - 9 H32 0.853716 0.998478 7 O3 - 8 H31 0.782041 0.870799 7 O3 - 3 H12 0.060661 0.052211 7 O3 - 4 O2 0.032457 0.011775 7 O3 - 1 O1 0.023720 0.008799 8 H31 - 7 O3 0.782041 0.870799 8 H31 - 4 O2 0.079606 0.065393 9 H32 - 7 O3 0.853716 0.998478 10 O4 - 12 H42 0.845558 0.998140 10 O4 - 11 H41 0.769525 0.861410 10 O4 - 6 H22 0.041407 0.034747 10 O4 - 2 H11 0.040297 0.033679 10 O4 - 13 O5 0.032889 0.012005 11 H41 - 10 O4 0.769525 0.861410 11 H41 - 13 O5 0.084644 0.071889 12 H42 - 10 O4 0.845558 0.998140 13 O5 - 14 H51 0.854841 0.999101 13 O5 - 15 H52 0.781830 0.878014 13 O5 - 11 H41 0.084644 0.071889 13 O5 - 10 O4 0.032889 0.012005 13 O5 - 16 O6 0.028849 0.010633 14 H51 - 13 O5 0.854841 0.999101 15 H52 - 13 O5 0.781830 0.878014 15 H52 - 16 O6 0.073686 0.062789 16 O6 - 18 H62 0.843043 0.997974 16 O6 - 17 H61 0.739139 0.812247 16 O6 - 15 H52 0.073686 0.062789 16 O6 - 1 O1 0.044862 0.016181 16 O6 - 5 H21 0.034812 0.029053 16 O6 - 13 O5 0.028849 0.010633 17 H61 - 16 O6 0.739139 0.812247 17 H61 - 1 O1 0.117486 0.098810 18 H62 - 16 O6 0.843043 0.997974 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.824770 2 H11 0.866046 3 H12 0.860459 4 O2 1.796889 5 H21 0.866426 6 H22 0.867683 7 O3 1.754260 8 H31 0.865547 9 H32 0.861993 10 O4 1.766149 11 H41 0.859546 12 H42 0.854625 13 O5 1.787364 14 H51 0.861428 15 H52 0.860939 16 O6 1.781358 17 H61 0.861614 18 H62 0.852903 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.82953 4.89812 8.72765 -0.72765 2 H11 0.63400 0.63400 0.36600 3 H12 0.62645 0.62645 0.37355 4 O2 3.83161 4.89546 8.72707 -0.72707 5 H21 0.63452 0.63452 0.36548 6 H22 0.63625 0.63625 0.36375 7 O3 3.83525 4.91669 8.75194 -0.75194 8 H31 0.63332 0.63332 0.36668 9 H32 0.62851 0.62851 0.37149 10 O4 3.83601 4.92208 8.75809 -0.75809 11 H41 0.62523 0.62523 0.37477 12 H42 0.61872 0.61872 0.38128 13 O5 3.83454 4.90257 8.73710 -0.73710 14 H51 0.62775 0.62775 0.37225 15 H52 0.62709 0.62709 0.37291 16 O6 3.83507 4.92678 8.76185 -0.76185 17 H61 0.62800 0.62800 0.37200 18 H62 0.61647 0.61647 0.38353 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99998 1 O1 2s 1.82955 1 O1 2p 1.46322 1.55330 1.88160 2 H11 1s 0.63400 3 H12 1s 0.62645 4 O2 1s 1.99998 4 O2 2s 1.83163 4 O2 2p 1.73847 1.38050 1.77649 5 H21 1s 0.63452 6 H22 1s 0.63625 7 O3 1s 1.99998 7 O3 2s 1.83527 7 O3 2p 1.42270 1.75334 1.74065 8 H31 1s 0.63332 9 H32 1s 0.62851 10 O4 1s 1.99997 10 O4 2s 1.83604 10 O4 2p 1.59133 1.43807 1.89268 11 H41 1s 0.62523 12 H42 1s 0.61872 13 O5 1s 1.99998 13 O5 2s 1.83456 13 O5 2p 1.62405 1.67123 1.60728 14 H51 1s 0.62775 15 H52 1s 0.62709 16 O6 1s 1.99997 16 O6 2s 1.83510 16 O6 2p 1.80473 1.40539 1.71666 17 H61 1s 0.62800 18 H62 1s 0.61647 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.553955 O5 13 2.000 2 1 -20.550846 O4 10 2.000 3 1 -20.546562 O6 16 2.000 4 1 -20.536146 O2 4 2.000 5 1 -20.531407 O3 7 2.000 6 1 -20.530536 O1 1 2.000 7 1 -1.047283 O4 10 1.978 (other: 0.022) 8 1 -0.898046 O6 16 1.979 (other: 0.021) 9 1 -0.874922 O2 4 2.000 10 1 -0.856090 O1 1 2.000 11 1 -0.853625 O4 10 1.437 H41 11 0.557 12 1 -0.850587 O6 16 1.457 H61 17 0.532 13 1 -0.847992 O5 13 1.427 H52 15 0.568 14 1 -0.833517 O5 13 2.000 15 1 -0.831036 O3 7 1.424 H31 8 0.573 16 1 -0.816330 O1 1 1.414 H12 3 0.582 17 1 -0.815720 O2 4 1.389 H22 6 0.607 18 1 -0.813217 O2 4 1.385 H21 5 0.611 19 1 -0.809825 O4 10 1.363 H42 12 0.615 (other: 0.022) 20 1 -0.807074 O5 13 1.358 H51 14 0.625 21 1 -0.798105 O1 1 1.384 H11 2 0.608 22 1 -0.797678 O6 16 1.361 H62 18 0.609 H61 17 0.021 23 1 -0.792164 O3 7 1.356 H32 9 0.626 24 1 -0.770379 O3 7 2.000 25 1 -0.754028 O3 7 1.961 H12 3 0.031 26 1 -0.727068 O5 13 1.942 H41 11 0.047 27 1 -0.678985 O6 16 1.949 H52 15 0.038 28 1 -0.656337 O1 1 1.915 H61 17 0.070 29 1 -0.632022 O2 4 1.942 H31 8 0.047 30 1 -0.529444 O4 10 1.969 (other: 0.031) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 7 125.27 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 66348.35 1.36 22159.42 6.16 14206.89 1331.47 1.34 0.73 21878.45 5.71 REAL TIME * 66448.20 SEC DISK USED * 2.67 GB SF USED * 803.53 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O2 H21 H22 O4 H41 H42 MOs in active region: 2.1 4.1 7.1 9.1 11.1 17.1 18.1 19.1 29.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 1.503093829 0.968299446 -2.978663796 2 H11 1.00 0.658314441 -0.654958288 -2.857477550 3 H12 1.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 8.00 5.447889555 0.181740631 0.387707550 8 H31 1.00 4.200061821 -0.414868584 1.619911028 9 H32 1.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 8.00 -5.271105676 0.055760149 -0.084317690 14 H51 1.00 -6.278734102 -0.080978544 1.420966331 15 H52 1.00 -4.103120760 1.455406590 0.234626506 16 O6 8.00 -1.228276628 3.233400768 0.584333553 17 H61 1.00 -0.155562255 2.644531872 -0.842653445 18 H62 1.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 300.67163614 Eigenvalues of metric 1 0.515E-05 0.692E-05 0.860E-05 0.959E-05 0.113E-04 0.120E-04 0.149E-04 0.151E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000010000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.98392705 Mulliken net orbital population of active AOs = 11.08862965 Mulliken net opbital population on environment AOs = 10.89529740 Functions with sufficent density 1- 20 2 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 33 37 38 39 21- 40 40 41 81 82 83 84 85 90 92 93 94 95 96 97 108 109 110 111 112 121 41- 60 122 123 124 127 129 130 131 138 139 140 141 142 143 154 156 157 158 173 174 175 61- 80 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 81-100 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 101-120 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 121-140 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 141-160 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 161-180 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 181-200 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 201-220 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 221-240 336 337 338 339 340 341 342 343 344 346 348 349 350 351 352 353 357 358 359 360 241-260 361 362 363 364 365 378 383 425 426 427 428 429 433 435 436 437 438 439 440 441 261-280 452 453 454 455 456 464 466 467 468 469 470 471 473 474 475 482 483 485 486 487 281-300 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 301-320 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 321-340 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 341-360 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 361-380 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 381-400 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 401-420 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 421-440 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 441-460 677 678 679 680 681 682 683 684 685 686 687 688 690 692 693 694 695 696 697 701 461-480 704 705 706 707 708 709 721 723 724 725 726 727 728 729 769 771 772 773 780 781 481-500 782 783 797 815 817 818 819 826 827 828 829 830 831 842 843 844 845 857 862 864 501-520 865 866 867 868 869 874 875 876 877 878 879 880 881 895 897 898 899 900 901 941 521-540 943 944 945 952 953 954 955 956 957 968 969 970 971 972 987 989 990 998 999 1000 541-543 1001 1002 1003 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 32 33 34 35 21- 40 36 37 38 39 40 41 81 82 83 84 85 89 90 91 92 93 94 95 96 97 41- 60 108 109 110 111 112 120 121 122 123 124 125 126 127 129 130 131 138 139 140 141 61- 80 142 143 154 155 156 157 158 173 174 175 176 177 178 179 180 181 182 183 184 185 81-100 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 101-120 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 121-140 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 141-160 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 161-180 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 181-200 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 201-220 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 221-240 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 346 241-260 348 349 350 351 352 353 357 358 359 360 361 362 363 364 365 376 377 378 379 380 261-280 381 382 383 384 385 425 426 427 428 429 433 434 435 436 437 438 439 440 441 452 281-300 453 454 455 456 464 465 466 467 468 469 470 471 473 474 475 482 483 484 485 486 301-320 487 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 321-340 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 341-360 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 361-380 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 381-400 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 401-420 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 421-440 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 441-460 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 461-480 676 677 678 679 680 681 682 683 684 685 686 687 688 690 692 693 694 695 696 697 481-500 701 702 703 704 705 706 707 708 709 720 721 722 723 724 725 726 727 728 729 769 501-520 771 772 773 780 781 782 783 784 785 796 797 798 799 800 815 817 818 819 826 827 521-540 828 829 830 831 842 843 844 845 846 854 855 856 857 858 859 860 862 864 865 866 541-560 867 868 869 873 874 875 876 877 878 879 880 881 892 893 894 895 896 897 898 899 561-580 900 901 941 943 944 945 952 953 954 955 956 957 968 969 970 971 972 987 989 990 581-586 998 999 1000 1001 1002 1003 Number of functions is being trimmed from1032 to 586 Trimmed basis set is: Basis set: RE-BASIS Basis size: 586 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 0.000000 1 s 9199.000000 -0.000159 0.000000 0.000000 1 s 2091.000000 -0.000829 0.000000 0.000000 1 s 590.900000 -0.003508 0.000000 0.000000 1 s 192.300000 -0.012156 0.000000 0.000000 1 s 69.320000 -0.036261 0.000000 0.000000 1 s 26.970000 -0.082992 0.000000 0.000000 1 s 11.100000 -0.152090 0.000000 0.000000 1 s 4.682000 -0.115331 0.000000 0.000000 1 s 1.428000 0.288979 0.000000 0.000000 1 s 0.554700 0.586128 1.000000 0.000000 1 s 0.206700 0.277624 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 1 p 1.531000 0.356731 0.000000 0.000000 1 p 0.530200 0.448309 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 1.000000 1 p 0.053480 1.000000 1 d 0.444000 0.577350 1 d 0.154000 0.577350 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 0.190000 0.577350 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 3 s 0.797700 0.256875 0.000000 0.000000 3 s 0.258100 0.497368 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 1.000000 3 s 0.023630 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 0.190000 0.577350 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 -0.000020 0.000000 0.000000 7 s 9199.000000 -0.000159 0.000000 0.000000 7 s 2091.000000 -0.000829 0.000000 0.000000 7 s 590.900000 -0.003508 0.000000 0.000000 7 s 192.300000 -0.012156 0.000000 0.000000 7 s 69.320000 -0.036261 0.000000 0.000000 7 s 26.970000 -0.082992 0.000000 0.000000 7 s 11.100000 -0.152090 0.000000 0.000000 7 s 4.682000 -0.115331 0.000000 0.000000 7 s 1.428000 0.288979 0.000000 0.000000 7 s 0.554700 0.586128 1.000000 0.000000 7 s 0.206700 0.277624 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 7 p 1.531000 0.356731 0.000000 0.000000 7 p 0.530200 0.448309 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 1.000000 7 p 0.053480 1.000000 7 d 0.444000 0.577350 7 d 0.154000 0.577350 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 0.190000 0.577350 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 9 s 0.797700 0.256875 0.000000 0.000000 9 s 0.258100 0.497368 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 1.000000 9 s 0.023630 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 -0.000020 0.000000 0.000000 13 s 9199.000000 -0.000159 0.000000 0.000000 13 s 2091.000000 -0.000829 0.000000 0.000000 13 s 590.900000 -0.003508 0.000000 0.000000 13 s 192.300000 -0.012156 0.000000 0.000000 13 s 69.320000 -0.036261 0.000000 0.000000 13 s 26.970000 -0.082992 0.000000 0.000000 13 s 11.100000 -0.152090 0.000000 0.000000 13 s 4.682000 -0.115331 0.000000 0.000000 13 s 1.428000 0.288979 0.000000 0.000000 13 s 0.554700 0.586128 1.000000 0.000000 13 s 0.206700 0.277624 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 13 p 1.531000 0.356731 0.000000 0.000000 13 p 0.530200 0.448309 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 1.000000 13 p 0.053480 1.000000 13 d 0.444000 0.577350 13 d 0.154000 0.577350 14 s 82.640000 0.002006 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 14 s 0.797700 0.256875 0.000000 0.000000 14 s 0.258100 0.497368 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 1.000000 14 s 0.023630 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 0.190000 0.577350 15 s 82.640000 0.002006 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 15 s 0.797700 0.256875 0.000000 0.000000 15 s 0.258100 0.497368 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 1.000000 15 s 0.023630 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 0.190000 0.577350 15 f 0.360000 0.258199 16 s 61420.000000 -0.000020 0.000000 0.000000 16 s 9199.000000 -0.000159 0.000000 0.000000 16 s 2091.000000 -0.000829 0.000000 0.000000 16 s 590.900000 -0.003508 0.000000 0.000000 16 s 192.300000 -0.012156 0.000000 0.000000 16 s 69.320000 -0.036261 0.000000 0.000000 16 s 26.970000 -0.082992 0.000000 0.000000 16 s 11.100000 -0.152090 0.000000 0.000000 16 s 4.682000 -0.115331 0.000000 0.000000 16 s 1.428000 0.288979 0.000000 0.000000 16 s 0.554700 0.586128 1.000000 0.000000 16 s 0.206700 0.277624 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 16 p 1.531000 0.356731 0.000000 0.000000 16 p 0.530200 0.448309 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 1.000000 16 p 0.053480 1.000000 16 d 0.444000 0.577350 16 d 0.154000 0.577350 17 s 82.640000 0.002006 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 17 s 0.797700 0.256875 0.000000 0.000000 17 s 0.258100 0.497368 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 1.000000 17 s 0.023630 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 0.190000 0.577350 18 s 82.640000 0.002006 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 18 s 0.797700 0.256875 0.000000 0.000000 18 s 0.258100 0.497368 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 3.775000 0.577350 1 d 1.300000 0.577350 1 d 0.444000 0.577350 1 d 0.154000 0.577350 1 f 2.666000 0.258199 1 f 0.859000 0.258199 1 f 0.324000 0.258199 1 g 1.846000 0.097590 1 g 0.714000 0.097590 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 2.292000 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 2.062000 0.577350 2 d 0.662000 0.577350 2 d 0.190000 0.577350 2 f 1.397000 0.258199 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 1.503093829 0.968299446 -2.978663796 2 H11 0.00 0.658314441 -0.654958288 -2.857477550 3 H12 0.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 0.00 5.447889555 0.181740631 0.387707550 8 H31 0.00 4.200061821 -0.414868584 1.619911028 9 H32 0.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 0.00 -5.271105676 0.055760149 -0.084317690 14 H51 0.00 -6.278734102 -0.080978544 1.420966331 15 H52 0.00 -4.103120760 1.455406590 0.234626506 16 O6 0.00 -1.228276628 3.233400768 0.584333553 17 H61 0.00 -0.155562255 2.644531872 -0.842653445 18 H62 0.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 823 NUMBER OF SYMMETRY AOS: 714 NUMBER OF CONTRACTIONS: 586 ( 586A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.48620034 Eigenvalues of metric 1 0.804E-05 0.106E-04 0.138E-04 0.160E-04 0.195E-04 0.220E-04 0.244E-04 0.274E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.56670258837852 36.486200342939419 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 1.503093829 0.968299446 -2.978663796 2 H11 0.00 0.658314441 -0.654958288 -2.857477550 3 H12 0.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 0.00 5.447889555 0.181740631 0.387707550 8 H31 0.00 4.200061821 -0.414868584 1.619911028 9 H32 0.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 0.00 -5.271105676 0.055760149 -0.084317690 14 H51 0.00 -6.278734102 -0.080978544 1.420966331 15 H52 0.00 -4.103120760 1.455406590 0.234626506 16 O6 0.00 -1.228276628 3.233400768 0.584333553 17 H61 0.00 -0.155562255 2.644531872 -0.842653445 18 H62 0.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 823 NUMBER OF SYMMETRY AOS: 714 NUMBER OF CONTRACTIONS: 586 ( 586A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.48620034 Eigenvalues of metric 1 0.804E-05 0.106E-04 0.138E-04 0.160E-04 0.195E-04 0.220E-04 0.244E-04 0.274E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 19.97 500 610 700 900 950 970 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 11 167.77 1000 520 4100 1001 700 2100 1002 5100 9000 9001 BASIS MCVARS EMBED MO BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 73194.51 1.60 1.36 22159.42 6.16 14206.89 1331.47 1.34 0.73 21878.45 5.71 REAL TIME * 73296.29 SEC DISK USED * 2.67 GB SF USED * 803.53 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.43697920 187.865038 -1.85468 -0.04752 -0.70919 0 366.7 367.1 start 2 0.000D+00 0.588D-04 -456.43699083 187.903382 -1.85208 -0.04066 -0.71439 1 324.8 691.9 diag 3 0.417D-04 0.155D-04 -456.43699170 187.883236 -1.85070 -0.04032 -0.71419 2 281.8 973.6 diag 4 0.791D-05 0.691D-05 -456.43699192 187.890774 -1.85074 -0.04000 -0.71459 3 256.0 1229.7 diag 5 0.278D-05 0.111D-05 -456.43699195 187.890349 -1.85056 -0.03984 -0.71468 4 234.2 1463.8 diag 6 0.595D-06 0.242D-06 -456.43699196 187.890358 -1.85054 -0.03982 -0.71470 0 189.9 1653.8 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.436991960399 Nuclear energy -267.56670259 One-electron energy -282.81546823 Two-electron energy 93.94517893 Projector correction -0.6917E-07 Virial quotient -3.00291070 !RHF STATE 1.1 Dipole moment -1.85054026 -0.03982465 -0.71469726 Dipole moment /Debye -4.70329610 -0.10121754 -1.81646027 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.571632 -20.548183 -1.360401 -1.337190 -0.726798 -0.699422 -0.609800 -0.577037 -0.524333 -0.507758 11.1 12.1 0.022469 0.033301 HOMO 10.1 -0.507758 = -13.8168eV LUMO 11.1 0.022469 = 0.6114eV LUMO-HOMO 0.530227 = 14.4282eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 19.97 500 610 700 900 950 970 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 12 174.77 1000 520 4100 1001 700 2100 1002 5100 9000 9001 BASIS MCVARS EMBED MO BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 2101 PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 74848.94 1654.43 1.60 1.36 22159.42 6.16 14206.89 1331.47 1.34 0.73 21878.45 REAL TIME * 74951.05 SEC DISK USED * 2.67 GB SF USED * 803.53 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(2) = -456.43699196 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 576 ( 576 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 4608 Number of doubly external CSFs: 10619136 Total number of CSFs: 10623745 Length of J-op integral file: 0.00 MB Length of K-op integral file: 23.62 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 11.29 MW Disk space for bucket sort: 55.73 MW D2EXT transformation finished. Total time: 1047.26 sec (Integrals: 0.00 sec, Transformation: 1046.47 sec, Sort: 0.74 sec) Reference energy: -456.43699190 MP2 singlet pair energy: -0.36900122 MP2 triplet pair energy: -0.20287399 MP2 correlation energy: -0.57187521 MP2 total energy: -457.00886712 SCS-MP2 correlation energy: -0.56903417 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00602608 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12454807 -0.57529090 -457.01228280 -0.00341569 0.00733190 0.14D-02 0.18D-02 1 1 2282.11 1228.46 2 1.13097875 -0.57578669 -457.01277859 -0.00049579 -0.00913305 0.22D-04 0.20D-03 2 2 4603.12 1783.26 3 1.13334333 -0.57589405 -457.01288596 -0.00010736 -0.00177828 0.12D-04 0.96D-05 3 3 6924.63 1965.39 4 1.13407111 -0.57589366 -457.01288556 0.00000040 -0.00036820 0.69D-06 0.95D-06 4 4 9223.09 2053.38 5 1.13421668 -0.57588976 -457.01288166 0.00000390 -0.00004983 0.20D-06 0.63D-07 5 5 11534.47 2108.28 6 1.13426341 -0.57588555 -457.01287745 0.00000421 -0.00001179 0.22D-07 0.54D-08 6 6 13854.44 2144.98 7 1.13427231 -0.57588509 -457.01287699 0.00000046 -0.00000066 0.23D-08 0.97D-09 6 1 16174.68 2171.85 8 1.13427448 -0.57588496 -457.01287686 0.00000013 0.00000001 0.40D-09 0.14D-09 6 2 18496.78 2192.94 Norm of t1 vector: 0.04845175 S-energy: -0.00000018 T1 diagnostic: 0.00856514 D1 diagnostic: 0.01925500 RESULTS ======= Reference energy -456.436991903150 CCSD singlet pair energy -0.395211500296 CCSD triplet pair energy -0.180673273876 CCSD correlation energy -0.575884956858 !CCSD total energy -457.012876860008 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 1054.11 1.52 1055.63 1057.45 CCSD iterations 17443.17 29.12 17472.29 17542.23 Program statistics: Available memory in ccsd: 749999644 Min. memory needed in ccsd: 30947319 Max. memory used in ccsd: 40164743 Max. memory used in cckext: 29535879 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 174.08 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 12 174.77 1000 520 4100 1001 700 2100 1002 5100 9000 9001 BASIS MCVARS EMBED MO BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 2101 PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 93346.59 18497.64 1654.43 1.60 1.36 22159.42 6.16 14206.89 1331.47 1.34 0.73 REAL TIME * 93551.34 SEC DISK USED * 3.25 GB SF USED * 930.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(2) = -457.01287686 AU SETTING CORRECT(2) = -0.00012986 AU SETTING FINAL_CORRECT(2) = -457.01300672 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 3.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 1.503093829 0.968299446 -2.978663796 2 H11 1.00 0.658314441 -0.654958288 -2.857477550 3 H12 1.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 8.00 5.447889555 0.181740631 0.387707550 8 H31 1.00 4.200061821 -0.414868584 1.619911028 9 H32 1.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 8.00 -5.271105676 0.055760149 -0.084317690 14 H51 1.00 -6.278734102 -0.080978544 1.420966331 15 H52 1.00 -4.103120760 1.455406590 0.234626506 16 O6 8.00 -1.228276628 3.233400768 0.584333553 17 H61 1.00 -0.155562255 2.644531872 -0.842653445 18 H62 1.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 300.67163614 Eigenvalues of metric 1 0.515E-05 0.692E-05 0.860E-05 0.959E-05 0.113E-04 0.120E-04 0.149E-04 0.151E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 7 165.07 1000 520 4100 1001 1002 9001 700 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 93352.82 6.22 18497.64 1654.43 1.60 1.36 22159.42 6.16 14206.89 1331.47 1.34 REAL TIME * 93557.85 SEC DISK USED * 3.25 GB SF USED * 930.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26898609 955.395288 -0.79020 -0.67698 0.47836 0 3278.2 3335.0 start 2 0.000D+00 0.267D-02 -456.39758943 937.959832 -0.56338 -0.36355 0.23196 1 3121.1 6456.1 diag 3 0.209D-02 0.147D-02 -456.43589863 945.391003 -0.59752 -0.44916 0.30168 2 2896.7 9352.9 diag 4 0.709D-03 0.180D-03 -456.43703165 944.814921 -0.58828 -0.44882 0.29936 3 2702.3 12055.1 diag 5 0.125D-03 0.403D-04 -456.43711351 944.857681 -0.58484 -0.44784 0.29981 4 2453.8 14508.9 diag 6 0.296D-04 0.115D-04 -456.43712061 944.854213 -0.58408 -0.44768 0.29884 5 2204.6 16713.5 diag 7 0.936D-05 0.556D-05 -456.43712173 944.853116 -0.58379 -0.44780 0.29934 6 1953.0 18666.6 diag 8 0.359D-05 0.122D-05 -456.43712183 944.854119 -0.58371 -0.44769 0.29924 7 1777.0 20443.6 diag 9 0.136D-05 0.217D-06 -456.43712182 944.853811 -0.58370 -0.44770 0.29925 0 1513.5 21957.1 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.437121824725 Nuclear energy 300.67163614 One-electron energy -1229.53566327 Two-electron energy 472.42690530 Virial quotient -1.00098634 !RHF STATE 1.1 Dipole moment -0.58369502 -0.44769599 0.29924840 Dipole moment /Debye -1.48350760 -1.13785517 0.76056376 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.571704 -20.567863 -20.567019 -20.550463 -20.548277 -20.543529 -1.372231 -1.358667 -1.352827 -1.343888 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.335566 -1.324929 -0.746130 -0.732069 -0.721331 -0.718793 -0.701766 -0.698451 -0.637101 -0.603230 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.595518 -0.580216 -0.576583 -0.552102 -0.521904 -0.517869 -0.514579 -0.500656 -0.494970 -0.490697 31.1 32.1 0.021556 0.030930 HOMO 30.1 -0.490697 = -13.3525eV LUMO 31.1 0.021556 = 0.5866eV LUMO-HOMO 0.512253 = 13.9391eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 8 186.94 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 115313.56 21960.74 6.22 18497.64 1654.43 1.60 1.36 22159.42 6.16 14206.89 1331.47 REAL TIME * 115522.93 SEC DISK USED * 3.25 GB SF USED * 930.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(3) = -456.43712182 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.95E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.69E-09 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 2 H11 0.820571 0.931615 1 O1 - 3 H12 0.793894 0.898081 1 O1 - 17 H61 0.117486 0.098810 1 O1 - 16 O6 0.044862 0.016181 1 O1 - 7 O3 0.023720 0.008799 2 H11 - 1 O1 0.820571 0.931615 2 H11 - 10 O4 0.040297 0.033679 3 H12 - 1 O1 0.793894 0.898081 3 H12 - 7 O3 0.060661 0.052211 4 O2 - 5 H21 0.826401 0.940519 4 O2 - 6 H22 0.820531 0.929290 4 O2 - 8 H31 0.079606 0.065393 4 O2 - 7 O3 0.032457 0.011775 5 H21 - 4 O2 0.826401 0.940519 5 H21 - 16 O6 0.034812 0.029053 6 H22 - 4 O2 0.820531 0.929290 6 H22 - 10 O4 0.041407 0.034747 7 O3 - 9 H32 0.853716 0.998478 7 O3 - 8 H31 0.782041 0.870799 7 O3 - 3 H12 0.060661 0.052211 7 O3 - 4 O2 0.032457 0.011775 7 O3 - 1 O1 0.023720 0.008799 8 H31 - 7 O3 0.782041 0.870799 8 H31 - 4 O2 0.079606 0.065393 9 H32 - 7 O3 0.853716 0.998478 10 O4 - 12 H42 0.845558 0.998140 10 O4 - 11 H41 0.769525 0.861410 10 O4 - 6 H22 0.041407 0.034747 10 O4 - 2 H11 0.040297 0.033679 10 O4 - 13 O5 0.032889 0.012005 11 H41 - 10 O4 0.769525 0.861410 11 H41 - 13 O5 0.084644 0.071889 12 H42 - 10 O4 0.845558 0.998140 13 O5 - 14 H51 0.854841 0.999101 13 O5 - 15 H52 0.781830 0.878014 13 O5 - 11 H41 0.084644 0.071889 13 O5 - 10 O4 0.032889 0.012005 13 O5 - 16 O6 0.028849 0.010633 14 H51 - 13 O5 0.854841 0.999101 15 H52 - 13 O5 0.781830 0.878014 15 H52 - 16 O6 0.073686 0.062789 16 O6 - 18 H62 0.843043 0.997974 16 O6 - 17 H61 0.739139 0.812247 16 O6 - 15 H52 0.073686 0.062789 16 O6 - 1 O1 0.044862 0.016181 16 O6 - 5 H21 0.034812 0.029053 16 O6 - 13 O5 0.028849 0.010633 17 H61 - 16 O6 0.739139 0.812247 17 H61 - 1 O1 0.117486 0.098810 18 H62 - 16 O6 0.843043 0.997974 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.824770 2 H11 0.866046 3 H12 0.860459 4 O2 1.796889 5 H21 0.866426 6 H22 0.867683 7 O3 1.754260 8 H31 0.865547 9 H32 0.861993 10 O4 1.766149 11 H41 0.859546 12 H42 0.854625 13 O5 1.787364 14 H51 0.861428 15 H52 0.860939 16 O6 1.781358 17 H61 0.861614 18 H62 0.852903 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.82953 4.89812 8.72765 -0.72765 2 H11 0.63400 0.63400 0.36600 3 H12 0.62645 0.62645 0.37355 4 O2 3.83161 4.89546 8.72707 -0.72707 5 H21 0.63452 0.63452 0.36548 6 H22 0.63625 0.63625 0.36375 7 O3 3.83525 4.91669 8.75194 -0.75194 8 H31 0.63332 0.63332 0.36668 9 H32 0.62851 0.62851 0.37149 10 O4 3.83601 4.92208 8.75809 -0.75809 11 H41 0.62523 0.62523 0.37477 12 H42 0.61872 0.61872 0.38128 13 O5 3.83454 4.90257 8.73710 -0.73710 14 H51 0.62775 0.62775 0.37225 15 H52 0.62709 0.62709 0.37291 16 O6 3.83507 4.92678 8.76185 -0.76185 17 H61 0.62800 0.62800 0.37200 18 H62 0.61647 0.61647 0.38353 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99998 1 O1 2s 1.82955 1 O1 2p 1.46322 1.55330 1.88160 2 H11 1s 0.63400 3 H12 1s 0.62645 4 O2 1s 1.99998 4 O2 2s 1.83163 4 O2 2p 1.73847 1.38050 1.77649 5 H21 1s 0.63452 6 H22 1s 0.63625 7 O3 1s 1.99998 7 O3 2s 1.83527 7 O3 2p 1.42270 1.75334 1.74065 8 H31 1s 0.63332 9 H32 1s 0.62851 10 O4 1s 1.99997 10 O4 2s 1.83604 10 O4 2p 1.59133 1.43807 1.89268 11 H41 1s 0.62523 12 H42 1s 0.61872 13 O5 1s 1.99998 13 O5 2s 1.83456 13 O5 2p 1.62405 1.67123 1.60728 14 H51 1s 0.62775 15 H52 1s 0.62709 16 O6 1s 1.99997 16 O6 2s 1.83510 16 O6 2p 1.80473 1.40539 1.71666 17 H61 1s 0.62800 18 H62 1s 0.61647 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.553955 O5 13 2.000 2 1 -20.550846 O4 10 2.000 3 1 -20.546562 O6 16 2.000 4 1 -20.536146 O2 4 2.000 5 1 -20.531407 O3 7 2.000 6 1 -20.530536 O1 1 2.000 7 1 -1.047283 O4 10 1.978 (other: 0.022) 8 1 -0.898046 O6 16 1.979 (other: 0.021) 9 1 -0.874922 O2 4 2.000 10 1 -0.856090 O1 1 2.000 11 1 -0.853625 O4 10 1.437 H41 11 0.557 12 1 -0.850587 O6 16 1.457 H61 17 0.532 13 1 -0.847992 O5 13 1.427 H52 15 0.568 14 1 -0.833517 O5 13 2.000 15 1 -0.831036 O3 7 1.424 H31 8 0.573 16 1 -0.816330 O1 1 1.414 H12 3 0.582 17 1 -0.815720 O2 4 1.389 H22 6 0.607 18 1 -0.813217 O2 4 1.385 H21 5 0.611 19 1 -0.809825 O4 10 1.363 H42 12 0.615 (other: 0.022) 20 1 -0.807074 O5 13 1.358 H51 14 0.625 21 1 -0.798105 O1 1 1.384 H11 2 0.608 22 1 -0.797678 O6 16 1.361 H62 18 0.609 H61 17 0.021 23 1 -0.792164 O3 7 1.356 H32 9 0.626 24 1 -0.770379 O3 7 2.000 25 1 -0.754028 O3 7 1.961 H12 3 0.031 26 1 -0.727068 O5 13 1.942 H41 11 0.047 27 1 -0.678985 O6 16 1.949 H52 15 0.038 28 1 -0.656337 O1 1 1.915 H61 17 0.070 29 1 -0.632022 O2 4 1.942 H31 8 0.047 30 1 -0.529444 O4 10 1.969 (other: 0.031) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 8 195.48 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 115314.34 0.77 21960.74 6.22 18497.64 1654.43 1.60 1.36 22159.42 6.16 14206.89 REAL TIME * 115523.79 SEC DISK USED * 3.25 GB SF USED * 930.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O2 H21 H22 O4 H41 H42 MOs in active region: 2.1 4.1 7.1 9.1 11.1 17.1 18.1 19.1 29.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 1.503093829 0.968299446 -2.978663796 2 H11 1.00 0.658314441 -0.654958288 -2.857477550 3 H12 1.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 8.00 5.447889555 0.181740631 0.387707550 8 H31 1.00 4.200061821 -0.414868584 1.619911028 9 H32 1.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 8.00 -5.271105676 0.055760149 -0.084317690 14 H51 1.00 -6.278734102 -0.080978544 1.420966331 15 H52 1.00 -4.103120760 1.455406590 0.234626506 16 O6 8.00 -1.228276628 3.233400768 0.584333553 17 H61 1.00 -0.155562255 2.644531872 -0.842653445 18 H62 1.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 300.67163614 Eigenvalues of metric 1 0.515E-05 0.692E-05 0.860E-05 0.959E-05 0.113E-04 0.120E-04 0.149E-04 0.151E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000008000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.98392721 Mulliken net orbital population of active AOs = 11.08862967 Mulliken net opbital population on environment AOs = 10.89529753 Functions with sufficent density 1- 20 2 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 33 34 36 37 21- 40 38 39 40 41 81 82 83 84 85 90 92 93 94 95 96 97 108 109 110 111 41- 60 112 121 122 123 124 125 126 127 129 130 131 138 139 140 141 142 143 154 156 157 61- 80 158 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 81-100 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 101-120 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 121-140 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 141-160 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 161-180 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 181-200 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 201-220 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 221-240 332 333 334 335 336 337 338 339 340 341 342 343 344 346 348 349 350 351 352 353 241-260 357 358 359 360 361 362 363 364 365 378 382 383 425 426 427 428 429 433 435 436 261-280 437 438 439 440 441 452 453 454 455 456 464 466 467 468 469 470 471 473 474 475 281-300 482 483 485 486 487 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 301-320 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 321-340 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 341-360 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 361-380 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 381-400 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 401-420 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 421-440 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 441-460 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 690 692 693 461-480 694 695 696 697 701 704 705 706 707 708 709 721 722 723 724 725 726 727 728 729 481-500 769 771 772 773 780 781 782 783 797 815 817 818 819 826 827 828 829 830 831 842 501-520 843 844 845 857 862 864 865 866 867 868 869 874 875 876 877 878 879 880 881 895 521-540 896 897 898 899 900 901 918 919 941 943 944 945 952 953 954 955 956 957 968 969 541-553 970 971 972 987 988 989 990 998 999 1000 1001 1002 1003 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 32 33 34 35 21- 40 36 37 38 39 40 41 81 82 83 84 85 89 90 91 92 93 94 95 96 97 41- 60 108 109 110 111 112 120 121 122 123 124 125 126 127 129 130 131 138 139 140 141 61- 80 142 143 154 155 156 157 158 173 174 175 176 177 178 179 180 181 182 183 184 185 81-100 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 101-120 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 121-140 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 141-160 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 161-180 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 181-200 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 201-220 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 221-240 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 346 241-260 348 349 350 351 352 353 357 358 359 360 361 362 363 364 365 376 377 378 379 380 261-280 381 382 383 384 385 425 426 427 428 429 433 434 435 436 437 438 439 440 441 452 281-300 453 454 455 456 464 465 466 467 468 469 470 471 473 474 475 482 483 484 485 486 301-320 487 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 321-340 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 341-360 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 361-380 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 381-400 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 401-420 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 421-440 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 441-460 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 461-480 676 677 678 679 680 681 682 683 684 685 686 687 688 690 692 693 694 695 696 697 481-500 701 702 703 704 705 706 707 708 709 720 721 722 723 724 725 726 727 728 729 769 501-520 771 772 773 780 781 782 783 784 785 796 797 798 799 800 815 817 818 819 826 827 521-540 828 829 830 831 842 843 844 845 846 854 855 856 857 858 859 860 862 864 865 866 541-560 867 868 869 873 874 875 876 877 878 879 880 881 892 893 894 895 896 897 898 899 561-580 900 901 916 917 918 919 920 921 922 941 943 944 945 952 953 954 955 956 957 968 581-594 969 970 971 972 987 988 989 990 998 999 1000 1001 1002 1003 Number of functions is being trimmed from1032 to 594 Trimmed basis set is: Basis set: RE-BASIS Basis size: 594 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 0.000000 1 s 9199.000000 -0.000159 0.000000 0.000000 1 s 2091.000000 -0.000829 0.000000 0.000000 1 s 590.900000 -0.003508 0.000000 0.000000 1 s 192.300000 -0.012156 0.000000 0.000000 1 s 69.320000 -0.036261 0.000000 0.000000 1 s 26.970000 -0.082992 0.000000 0.000000 1 s 11.100000 -0.152090 0.000000 0.000000 1 s 4.682000 -0.115331 0.000000 0.000000 1 s 1.428000 0.288979 0.000000 0.000000 1 s 0.554700 0.586128 1.000000 0.000000 1 s 0.206700 0.277624 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 1 p 1.531000 0.356731 0.000000 0.000000 1 p 0.530200 0.448309 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 1.000000 1 p 0.053480 1.000000 1 d 0.444000 0.577350 1 d 0.154000 0.577350 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 0.190000 0.577350 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 3 s 0.797700 0.256875 0.000000 0.000000 3 s 0.258100 0.497368 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 1.000000 3 s 0.023630 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 0.190000 0.577350 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 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d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 1.503093829 0.968299446 -2.978663796 2 H11 0.00 0.658314441 -0.654958288 -2.857477550 3 H12 0.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 0.00 5.447889555 0.181740631 0.387707550 8 H31 0.00 4.200061821 -0.414868584 1.619911028 9 H32 0.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 0.00 -5.271105676 0.055760149 -0.084317690 14 H51 0.00 -6.278734102 -0.080978544 1.420966331 15 H52 0.00 -4.103120760 1.455406590 0.234626506 16 O6 0.00 -1.228276628 3.233400768 0.584333553 17 H61 0.00 -0.155562255 2.644531872 -0.842653445 18 H62 0.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 833 NUMBER OF SYMMETRY AOS: 721 NUMBER OF CONTRACTIONS: 594 ( 594A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.48620034 Eigenvalues of metric 1 0.793E-05 0.104E-04 0.133E-04 0.158E-04 0.188E-04 0.217E-04 0.240E-04 0.266E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.56670258842314 36.486200342939419 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 1.503093829 0.968299446 -2.978663796 2 H11 0.00 0.658314441 -0.654958288 -2.857477550 3 H12 0.00 3.135505395 0.674473489 -2.170582890 4 O2 8.00 1.207276101 -1.050358913 3.143498937 5 H21 1.00 0.379693222 0.560876383 2.867923956 6 H22 1.00 0.350559314 -2.158414944 1.958916557 7 O3 0.00 5.447889555 0.181740631 0.387707550 8 H31 0.00 4.200061821 -0.414868584 1.619911028 9 H32 0.00 6.896912650 -0.894106908 0.577853682 10 O4 8.00 -1.476926791 -3.234479801 -1.131072895 11 H41 1.00 -3.069690014 -2.327114574 -0.831882006 12 H42 1.00 -1.941071873 -4.870667041 -1.768670269 13 O5 0.00 -5.271105676 0.055760149 -0.084317690 14 H51 0.00 -6.278734102 -0.080978544 1.420966331 15 H52 0.00 -4.103120760 1.455406590 0.234626506 16 O6 0.00 -1.228276628 3.233400768 0.584333553 17 H61 0.00 -0.155562255 2.644531872 -0.842653445 18 H62 0.00 -1.105378289 5.045774733 0.593725492 Bond lengths in Bohr (Angstrom) 1-2 1.833931293 1-3 1.845019232 4-5 1.832188356 4-6 1.834390154 7-8 1.852388194 ( 0.970474647) ( 0.976342131) ( 0.969552324) ( 0.970717465) ( 0.980241618) 7- 9 1.814737284 10-11 1.857342598 10-12 1.816334152 13-14 1.816560624 13-15 1.850655106 ( 0.960317614) ( 0.982863376) ( 0.961162641) ( 0.961282484) ( 0.979324508) 16-17 1.879833662 16-18 1.816560376 ( 0.994765134) ( 0.961282353) Bond angles 2- 1- 3 103.74827343 5- 4- 6 102.89233089 8- 7- 9 106.09559278 11-10-12 106.11013518 14-13-15 105.31914431 17-16-18 106.13205230 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 833 NUMBER OF SYMMETRY AOS: 721 NUMBER OF CONTRACTIONS: 594 ( 594A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.48620034 Eigenvalues of metric 1 0.793E-05 0.104E-04 0.133E-04 0.158E-04 0.188E-04 0.217E-04 0.240E-04 0.266E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 20.32 500 610 700 900 950 970 1003 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 12 238.33 1000 520 4100 1001 1002 700 2100 1003 5100 9000 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 122205.96 1.63 0.77 21960.74 6.22 18497.64 1654.43 1.60 1.36 22159.42 6.16 REAL TIME * 122417.26 SEC DISK USED * 3.25 GB SF USED * 930.91 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.43698323 187.865627 -1.85468 -0.04722 -0.70933 0 389.0 389.4 start 2 0.000D+00 0.573D-04 -456.43699451 187.903041 -1.85207 -0.04066 -0.71439 1 344.6 734.1 diag 3 0.410D-04 0.150D-04 -456.43699537 187.883325 -1.85070 -0.04032 -0.71420 2 298.3 1032.4 diag 4 0.767D-05 0.672D-05 -456.43699554 187.890746 -1.85073 -0.04002 -0.71459 3 271.2 1303.6 diag 5 0.270D-05 0.109D-05 -456.43699557 187.890319 -1.85056 -0.03986 -0.71468 4 247.4 1551.0 diag 6 0.595D-06 0.237D-06 -456.43699556 187.890330 -1.85053 -0.03985 -0.71469 0 198.7 1749.7 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.436995557118 Nuclear energy -267.56670259 One-electron energy -282.81545786 Two-electron energy 93.94516493 Projector correction -0.3830E-07 Virial quotient -3.00291043 !RHF STATE 1.1 Dipole moment -1.85053450 -0.03984874 -0.71469137 Dipole moment /Debye -4.70328146 -0.10127876 -1.81644529 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.571633 -20.548185 -1.360401 -1.337191 -0.726799 -0.699423 -0.609801 -0.577038 -0.524333 -0.507759 11.1 12.1 0.022461 0.033289 HOMO 10.1 -0.507759 = -13.8168eV LUMO 11.1 0.022461 = 0.6112eV LUMO-HOMO 0.530220 = 14.4280eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 20.32 500 610 700 900 950 970 1003 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 13 245.51 1000 520 4100 1001 1002 700 2100 1003 5100 9000 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 123956.38 1750.42 1.63 0.77 21960.74 6.22 18497.64 1654.43 1.60 1.36 22159.42 REAL TIME * 124168.07 SEC DISK USED * 3.25 GB SF USED * 930.91 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(3) = -456.43699556 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 584 ( 584 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 4672 Number of doubly external CSFs: 10916128 Total number of CSFs: 10920801 Length of J-op integral file: 0.00 MB Length of K-op integral file: 24.27 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 11.45 MW Disk space for bucket sort: 57.26 MW D2EXT transformation finished. Total time: 1112.93 sec (Integrals: 0.00 sec, Transformation: 1112.08 sec, Sort: 0.84 sec) Reference energy: -456.43699552 MP2 singlet pair energy: -0.36901044 MP2 triplet pair energy: -0.20287513 MP2 correlation energy: -0.57188556 MP2 total energy: -457.00888108 SCS-MP2 correlation energy: -0.56904594 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00604146 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12454799 -0.57529855 -457.01229406 -0.00341298 0.00733476 0.14D-02 0.18D-02 1 1 2412.02 1291.86 2 1.13097869 -0.57579428 -457.01278980 -0.00049574 -0.00913309 0.22D-04 0.20D-03 2 2 4830.20 1860.58 3 1.13334322 -0.57590165 -457.01289717 -0.00010737 -0.00177828 0.12D-04 0.96D-05 3 3 7245.93 2049.21 4 1.13407099 -0.57590125 -457.01289677 0.00000040 -0.00036822 0.69D-06 0.95D-06 4 4 9669.70 2145.29 5 1.13421666 -0.57589735 -457.01289287 0.00000390 -0.00004987 0.20D-06 0.63D-07 5 5 12094.94 2203.23 6 1.13426339 -0.57589314 -457.01288866 0.00000421 -0.00001179 0.22D-07 0.54D-08 6 6 14518.10 2241.44 7 1.13427229 -0.57589268 -457.01288820 0.00000046 -0.00000067 0.23D-08 0.97D-09 6 1 16945.66 2269.53 8 1.13427447 -0.57589255 -457.01288807 0.00000013 0.00000000 0.40D-09 0.14D-09 6 2 19382.39 2291.90 Norm of t1 vector: 0.04845110 S-energy: -0.00000018 T1 diagnostic: 0.00856503 D1 diagnostic: 0.01925488 RESULTS ======= Reference energy -456.436995518472 CCSD singlet pair energy -0.395218216185 CCSD triplet pair energy -0.180674155132 CCSD correlation energy -0.575892550578 !CCSD total energy -457.012888069050 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 1120.52 1.51 1122.03 1124.51 CCSD iterations 18262.33 29.82 18292.15 18333.73 Program statistics: Available memory in ccsd: 749999644 Min. memory needed in ccsd: 31806903 Max. memory used in ccsd: 41283175 Max. memory used in cckext: 30362427 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 178.65 500 610 700 900 950 970 1003 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 13 245.51 1000 520 4100 1001 1002 700 2100 1003 5100 9000 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 143339.33 19382.95 1750.42 1.63 0.77 21960.74 6.22 18497.64 1654.43 1.60 1.36 REAL TIME * 143626.92 SEC DISK USED * 3.54 GB SF USED * 956.62 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING FINAL(3) = -457.01288807 AU SETTING CORRECT(3) = -0.00012627 AU SETTING FINAL_CORRECT(3) = -457.01301434 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DEN CANONICAL CORRECT FINAL_CORRECT 2.0D-05 -456.4371218 -0.00017461 -457.0129553 1.0D-05 -456.4371218 -0.00012986 -457.0130067 8.0D-06 -456.4371218 -0.00012627 -457.0130143 CCSD/aug-cc-pVQZ energy= -457.012888069050 CCSD HF-SCF HF-SCF CCSD HF-SCF HF-SCF CCSD HF-SCF -457.01288807 -456.43699556 -456.43712182 -457.01287686 -456.43699196 -456.43712182 -457.01278066 -456.43694722 ********************************************************************************************************************************** Variable memory released