Primary working directories : /tmp/sb13343 Secondary working directories : /tmp/sb13343 Wavefunction directory : /users/sb13343/wfu/ Main file repository : /tmp/sb13343/ SHA1 : c0e23dfa8240e64448887d5deb42edb8d9a36fa3 NAME : 2099.9.c0e23df 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-2-22.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=[0.000002,0.000001,0.0000008] DO i=1,#DEN Basis=avqz geometry={ANGSTROM; O1 4.461673 5.294623 8.790681 H11 4.566428 5.800524 7.980776 H12 5.313898 4.817401 8.906505 O2 6.817017 3.994841 9.090651 H21 7.338665 4.178157 9.876230 H22 6.825512 3.015434 9.000464 O3 6.857846 1.298087 8.860614 H31 7.246565 0.916849 8.069152 H32 6.018156 0.804312 8.996819 O4 2.198450 1.222690 8.917519 H41 1.676782 1.039354 8.131958 H42 2.189957 2.202099 9.007682 O5 2.157622 3.919450 9.147487 H51 1.768883 4.300707 9.938930 H52 2.997314 4.413222 9.011289 O6 4.553801 -0.077092 9.217447 H61 3.701575 0.400132 9.101638 H62 4.449060 -0.582990 10.027356 } {HF} canonical(i)=energy {ibba,bonds=1,iborth='ZBD'} {embed,proj,actelec=20,Aotrunc, DENKEEP=DEN(i) atoms, O3,H31,H32,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 (864), CPU time= 0.01 sec Commands initialized (677), CPU time= 0.03 sec, 545 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2099.9 linked Jan 8 2015 12:14:22 ********************************************************************************************************************************** LABEL * 64 bit mpp version DATE: 11-Feb-15 TIME: 09:56:05 ********************************************************************************************************************************** SHA1: c0e23dfa8240e64448887d5deb42edb8d9a36fa3 ********************************************************************************************************************************** Variable memory set to 750000000 words, buffer space 230000 words SETTING DEN(1) = 2.00000000D-06 SETTING DEN(2) = 1.00000000D-06 SETTING DEN(3) = 8.00000000D-07 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 8.431340027 10.005387403 16.611979538 2 H11 1.00 8.629298288 10.961401739 15.081480902 3 H12 1.00 10.041811874 9.103568522 16.830855177 4 O2 8.00 12.882295117 7.549155401 17.178840684 5 H21 1.00 13.868066970 7.895572435 18.663369843 6 H22 1.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 8.00 4.077314660 7.406687059 17.286245158 14 H51 1.00 3.342704416 8.127158372 18.781855671 15 H52 1.00 5.664102569 8.339780907 17.028868239 16 O6 8.00 8.605436716 -0.145682766 17.418450398 17 H61 1.00 6.994962980 0.756139894 17.199603105 18 H62 1.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 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 269.60351724 Eigenvalues of metric 1 0.187E-04 0.187E-04 0.191E-04 0.200E-04 0.205E-04 0.205E-04 0.353E-04 0.365E-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 * 5.82 5.59 REAL TIME * 6.60 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 -456.27205631 894.791752 -0.00002 0.00000 0.00000 0 2345.0 2394.6 start 2 0.000D+00 0.267D-02 -456.40013937 876.434121 -0.00001 0.00000 0.00000 1 2222.7 4617.3 diag 3 0.204D-02 0.149D-02 -456.43973070 884.087106 -0.00001 0.00000 0.00000 2 2058.2 6675.5 diag 4 0.702D-03 0.176D-03 -456.44087459 883.547227 -0.00001 0.00000 0.00000 3 1912.1 8587.6 diag 5 0.118D-03 0.397D-04 -456.44095728 883.577015 -0.00001 0.00000 0.00000 4 1731.7 10319.3 diag 6 0.279D-04 0.939D-05 -456.44096381 883.571395 -0.00001 0.00000 0.00000 5 1563.8 11883.1 diag 7 0.894D-05 0.198D-05 -456.44096410 883.571600 -0.00001 0.00000 0.00000 6 1338.1 13221.2 diag 8 0.218D-05 0.430D-06 -456.44096411 883.571806 -0.00001 0.00000 0.00000 7 1110.7 14332.0 diag 9 0.431D-06 0.117D-06 -456.44096409 883.571595 -0.00001 0.00000 0.00000 0 1103.9 15435.8 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.440964091387 Nuclear energy 269.60351724 One-electron energy -1167.83027906 Two-electron energy 441.78579773 Virial quotient -1.00100470 !RHF STATE 1.1 Dipole moment -0.00001403 0.00000175 0.00000081 Dipole moment /Debye -0.00003566 0.00000445 0.00000206 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.550731 -20.550726 -20.550726 -20.550716 -20.550716 -20.550711 -1.356575 -1.348777 -1.348777 -1.332381 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.332380 -1.323697 -0.718525 -0.715077 -0.715077 -0.713514 -0.712813 -0.712813 -0.627080 -0.605418 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.605418 -0.557299 -0.557298 -0.534457 -0.502260 -0.502260 -0.502198 -0.502198 -0.500887 -0.497838 31.1 32.1 0.024293 0.035879 HOMO 30.1 -0.497838 = -13.5468eV LUMO 31.1 0.024293 = 0.6611eV LUMO-HOMO 0.522131 = 14.2079eV ********************************************************************************************************************************** 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 * 15445.32 15439.50 5.59 REAL TIME * 15451.81 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(1) = -456.44096409 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: 19 iter; Final gradient 0.62E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.67E-09 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 2 H11 0.855174 0.999225 1 O1 - 3 H12 0.757582 0.849778 1 O1 - 15 H52 0.091023 0.079173 1 O1 - 4 O2 0.034225 0.012664 1 O1 - 13 O5 0.034225 0.012664 2 H11 - 1 O1 0.855174 0.999225 3 H12 - 1 O1 0.757582 0.849778 3 H12 - 4 O2 0.091023 0.079173 4 O2 - 5 H21 0.855174 0.999225 4 O2 - 6 H22 0.757583 0.849778 4 O2 - 3 H12 0.091023 0.079173 4 O2 - 1 O1 0.034225 0.012664 4 O2 - 7 O3 0.034225 0.012664 5 H21 - 4 O2 0.855174 0.999225 6 H22 - 4 O2 0.757583 0.849778 6 H22 - 7 O3 0.091023 0.079173 7 O3 - 8 H31 0.855174 0.999225 7 O3 - 9 H32 0.757583 0.849778 7 O3 - 6 H22 0.091023 0.079173 7 O3 - 16 O6 0.034225 0.012664 7 O3 - 4 O2 0.034225 0.012664 8 H31 - 7 O3 0.855174 0.999225 9 H32 - 7 O3 0.757583 0.849778 9 H32 - 16 O6 0.091023 0.079173 10 O4 - 11 H41 0.855174 0.999225 10 O4 - 12 H42 0.757583 0.849778 10 O4 - 17 H61 0.091023 0.079173 10 O4 - 16 O6 0.034225 0.012664 10 O4 - 13 O5 0.034225 0.012664 11 H41 - 10 O4 0.855174 0.999225 12 H42 - 10 O4 0.757583 0.849778 12 H42 - 13 O5 0.091023 0.079173 13 O5 - 14 H51 0.855174 0.999225 13 O5 - 15 H52 0.757582 0.849778 13 O5 - 12 H42 0.091023 0.079173 13 O5 - 1 O1 0.034225 0.012664 13 O5 - 10 O4 0.034225 0.012664 14 H51 - 13 O5 0.855174 0.999225 15 H52 - 13 O5 0.757582 0.849778 15 H52 - 1 O1 0.091023 0.079173 16 O6 - 18 H62 0.855174 0.999225 16 O6 - 17 H61 0.757583 0.849778 16 O6 - 9 H32 0.091023 0.079173 16 O6 - 7 O3 0.034225 0.012664 16 O6 - 10 O4 0.034225 0.012664 17 H61 - 16 O6 0.757583 0.849778 17 H61 - 10 O4 0.091023 0.079173 18 H62 - 16 O6 0.855174 0.999225 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.776323 2 H11 0.862566 3 H12 0.857093 4 O2 1.776323 5 H21 0.862566 6 H22 0.857093 7 O3 1.776323 8 H31 0.862566 9 H32 0.857093 10 O4 1.776323 11 H41 0.862566 12 H42 0.857093 13 O5 1.776323 14 H51 0.862566 15 H52 0.857093 16 O6 1.776323 17 H61 0.857093 18 H62 0.862566 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83085 4.91790 8.74875 -0.74875 2 H11 0.62928 0.62928 0.37072 3 H12 0.62197 0.62197 0.37803 4 O2 3.83085 4.91790 8.74875 -0.74875 5 H21 0.62928 0.62928 0.37072 6 H22 0.62197 0.62197 0.37803 7 O3 3.83085 4.91790 8.74875 -0.74875 8 H31 0.62928 0.62928 0.37072 9 H32 0.62197 0.62197 0.37803 10 O4 3.83085 4.91790 8.74875 -0.74875 11 H41 0.62928 0.62928 0.37072 12 H42 0.62197 0.62197 0.37803 13 O5 3.83085 4.91790 8.74875 -0.74875 14 H51 0.62928 0.62928 0.37072 15 H52 0.62197 0.62197 0.37803 16 O6 3.83085 4.91790 8.74875 -0.74875 17 H61 0.62197 0.62197 0.37803 18 H62 0.62928 0.62928 0.37072 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83088 1 O1 2p 1.60354 1.71517 1.59918 2 H11 1s 0.62928 3 H12 1s 0.62197 4 O2 1s 1.99997 4 O2 2s 1.83088 4 O2 2p 1.79475 1.49761 1.62553 5 H21 1s 0.62928 6 H22 1s 0.62197 7 O3 1s 1.99997 7 O3 2s 1.83088 7 O3 2p 1.55913 1.74458 1.61419 8 H31 1s 0.62928 9 H32 1s 0.62197 10 O4 1s 1.99997 10 O4 2s 1.83088 10 O4 2p 1.79474 1.49761 1.62555 11 H41 1s 0.62928 12 H42 1s 0.62197 13 O5 1s 1.99997 13 O5 2s 1.83088 13 O5 2p 1.55912 1.74457 1.61421 14 H51 1s 0.62928 15 H52 1s 0.62197 16 O6 1s 1.99997 16 O6 2s 1.83088 16 O6 2p 1.60354 1.71518 1.59918 17 H61 1s 0.62197 18 H62 1s 0.62928 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.535307 O5 13 2.000 2 1 -20.534861 O6 16 2.000 3 1 -20.534437 O2 4 2.000 4 1 -20.534170 O1 1 2.000 5 1 -20.533056 O4 10 2.000 6 1 -20.531204 O3 7 2.000 7 1 -0.834516 O5 13 1.443 H52 15 0.543 8 1 -0.834516 O4 10 1.443 H42 12 0.543 9 1 -0.834516 O6 16 1.443 H61 17 0.543 10 1 -0.834516 O1 1 1.443 H12 3 0.543 11 1 -0.834516 O2 4 1.443 H22 6 0.543 12 1 -0.834515 O3 7 1.443 H32 9 0.543 13 1 -0.816436 O1 1 1.942 H52 15 0.047 14 1 -0.816435 O5 13 1.942 H42 12 0.047 15 1 -0.816434 O3 7 1.942 H22 6 0.047 16 1 -0.816434 O2 4 1.942 H12 3 0.047 17 1 -0.816433 O6 16 1.942 H32 9 0.047 18 1 -0.816432 O4 10 1.942 H61 17 0.047 19 1 -0.782382 O4 10 1.352 H41 11 0.625 (other: 0.023) 20 1 -0.782382 O6 16 1.352 H62 18 0.625 (other: 0.023) 21 1 -0.782382 O2 4 1.352 H21 5 0.625 (other: 0.023) 22 1 -0.782382 O1 1 1.352 H11 2 0.625 (other: 0.023) 23 1 -0.782381 O3 7 1.352 H31 8 0.625 (other: 0.023) 24 1 -0.782381 O5 13 1.352 H51 14 0.625 (other: 0.023) 25 1 -0.723688 O3 7 2.000 26 1 -0.721838 O4 10 2.000 27 1 -0.720720 O1 1 2.000 28 1 -0.720455 O2 4 2.000 29 1 -0.720033 O6 16 2.000 30 1 -0.719584 O5 13 2.000 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 * 15446.08 0.76 15439.50 5.59 REAL TIME * 15452.79 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: O3 H31 H32 O4 H41 H42 MOs in active region: 5.1 6.1 8.1 12.1 15.1 18.1 19.1 23.1 25.1 26.1 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 8.431340027 10.005387403 16.611979538 2 H11 1.00 8.629298288 10.961401739 15.081480902 3 H12 1.00 10.041811874 9.103568522 16.830855177 4 O2 8.00 12.882295117 7.549155401 17.178840684 5 H21 1.00 13.868066970 7.895572435 18.663369843 6 H22 1.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 8.00 4.077314660 7.406687059 17.286245158 14 H51 1.00 3.342704416 8.127158372 18.781855671 15 H52 1.00 5.664102569 8.339780907 17.028868239 16 O6 8.00 8.605436716 -0.145682766 17.418450398 17 H61 1.00 6.994962980 0.756139894 17.199603105 18 H62 1.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 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 269.60351724 Eigenvalues of metric 1 0.187E-04 0.187E-04 0.191E-04 0.200E-04 0.205E-04 0.205E-04 0.353E-04 0.365E-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 : 0.000002000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.84613946 Mulliken net orbital population of active AOs = 0.05278039 Mulliken net opbital population on environment AOs = 21.79335906 Functions with sufficent density 1- 20 2 4 5 6 7 8 13 15 16 17 18 19 20 21 37 38 40 41 83 84 21- 40 85 93 94 95 96 97 127 129 130 131 138 139 140 141 142 143 154 155 156 157 41- 60 171 174 176 177 178 179 180 181 185 186 187 188 189 190 191 192 193 204 205 206 61- 80 207 208 209 210 211 212 213 229 233 253 254 255 256 257 264 265 266 267 268 269 81-100 283 284 299 300 301 302 303 305 308 310 311 312 313 314 315 325 326 327 328 329 101-120 330 338 339 340 341 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 121-140 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 141-160 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 161-180 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 181-200 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 201-220 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 221-240 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 241-260 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 261-280 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 281-300 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 301-320 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 321-340 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 341-360 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 361-380 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 381-400 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 401-420 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 421-440 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 441-460 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 461-480 701 702 703 704 705 706 707 708 709 718 720 721 722 723 724 725 726 727 728 729 481-500 746 747 748 749 750 769 771 772 773 780 781 782 783 784 785 796 798 799 815 817 501-520 818 819 823 826 827 828 829 830 831 842 843 844 845 846 857 859 861 862 863 864 521-540 865 866 867 868 869 873 874 875 876 877 878 879 880 881 887 888 890 892 893 894 541-560 895 896 897 898 899 900 901 916 918 919 920 921 941 942 943 944 945 946 947 949 561-580 950 952 953 954 955 956 957 968 969 970 971 972 980 981 982 983 984 985 986 987 581-595 988 989 990 991 998 999 1000 1001 1002 1003 1014 1015 1016 1017 1018 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 83 84 85 92 93 94 95 96 97 127 129 130 131 138 139 140 141 142 143 41- 60 154 155 156 157 158 166 167 168 169 170 171 172 174 176 177 178 179 180 181 185 61- 80 186 187 188 189 190 191 192 193 204 205 206 207 208 209 210 211 212 213 228 229 81-100 230 231 232 233 234 253 254 255 256 257 264 265 266 267 268 269 280 281 282 283 101-120 284 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 321 322 121-140 323 324 325 326 327 328 329 330 338 339 340 341 342 343 344 345 346 347 348 349 141-160 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 161-180 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 181-200 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 201-220 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 221-240 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 241-260 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 261-280 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 281-300 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 301-320 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 321-340 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 341-360 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 361-380 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 381-400 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 401-420 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 421-440 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 441-460 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 461-480 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 481-500 690 691 692 693 694 695 696 697 701 702 703 704 705 706 707 708 709 715 716 717 501-520 718 719 720 721 722 723 724 725 726 727 728 729 744 745 746 747 748 749 750 769 521-540 771 772 773 780 781 782 783 784 785 796 797 798 799 800 815 817 818 819 823 824 541-560 825 826 827 828 829 830 831 842 843 844 845 846 854 855 856 857 858 859 860 861 561-580 862 863 864 865 866 867 868 869 873 874 875 876 877 878 879 880 881 887 888 889 581-600 890 891 892 893 894 895 896 897 898 899 900 901 916 917 918 919 920 921 922 941 601-620 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 968 969 970 971 621-640 972 980 981 982 983 984 985 986 987 988 989 990 991 998 999 1000 1001 1002 1003 1014 641-644 1015 1016 1017 1018 Number of functions is being trimmed from1032 to 644 Trimmed basis set is: Basis set: RE-BASIS Basis size: 644 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 0.000000 0.000000 2 s 12.410000 0.000000 0.000000 2 s 2.824000 0.000000 0.000000 2 s 0.797700 0.000000 0.000000 2 s 0.258100 1.000000 0.000000 2 s 0.089890 0.000000 1.000000 2 s 0.023630 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 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 3 f 0.360000 0.258199 4 s 61420.000000 -0.000020 0.000000 0.000000 4 s 9199.000000 -0.000159 0.000000 0.000000 4 s 2091.000000 -0.000829 0.000000 0.000000 4 s 590.900000 -0.003508 0.000000 0.000000 4 s 192.300000 -0.012156 0.000000 0.000000 4 s 69.320000 -0.036261 0.000000 0.000000 4 s 26.970000 -0.082992 0.000000 0.000000 4 s 11.100000 -0.152090 0.000000 0.000000 4 s 4.682000 -0.115331 0.000000 0.000000 4 s 1.428000 0.288979 0.000000 0.000000 4 s 0.554700 0.586128 1.000000 0.000000 4 s 0.206700 0.277624 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 4 p 1.531000 0.356731 0.000000 0.000000 4 p 0.530200 0.448309 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 1.000000 4 p 0.053480 1.000000 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 0.324000 0.258199 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 0.292000 1.000000 5 p 0.084800 1.000000 5 d 0.190000 0.577350 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 0.662000 0.577350 6 d 0.190000 0.577350 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 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 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 0.324000 0.258199 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 0.838000 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 0.000090 -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 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 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 0.324000 0.258199 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 0.190000 0.577350 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 0.292000 1.000000 18 p 0.084800 1.000000 18 d 0.190000 0.577350 ======================================= 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 8.431340027 10.005387403 16.611979538 2 H11 0.00 8.629298288 10.961401739 15.081480902 3 H12 0.00 10.041811874 9.103568522 16.830855177 4 O2 0.00 12.882295117 7.549155401 17.178840684 5 H21 0.00 13.868066970 7.895572435 18.663369843 6 H22 0.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 0.00 4.077314660 7.406687059 17.286245158 14 H51 0.00 3.342704416 8.127158372 18.781855671 15 H52 0.00 5.664102569 8.339780907 17.028868239 16 O6 0.00 8.605436716 -0.145682766 17.418450398 17 H61 0.00 6.994962980 0.756139894 17.199603105 18 H62 0.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 891 NUMBER OF SYMMETRY AOS: 767 NUMBER OF CONTRACTIONS: 644 ( 644A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 29.44371213 Eigenvalues of metric 1 0.211E-04 0.220E-04 0.325E-04 0.368E-04 0.392E-04 0.442E-04 0.471E-04 0.507E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -274.68465499512666 29.443712126227343 Projector written to record 5000.2 for use in pertubation correction The truncated starting orbitals will be used These can be very accurate for closed shell system For open shell systems the priority is maintaining Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 22.56 500 610 700 900 950 970 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 10 101.44 700 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 EMBED IBBA HF INT CPU TIMES * 20650.73 5204.64 0.76 15439.50 5.59 REAL TIME * 20662.80 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 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 8.431340027 10.005387403 16.611979538 2 H11 0.00 8.629298288 10.961401739 15.081480902 3 H12 0.00 10.041811874 9.103568522 16.830855177 4 O2 0.00 12.882295117 7.549155401 17.178840684 5 H21 0.00 13.868066970 7.895572435 18.663369843 6 H22 0.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 0.00 4.077314660 7.406687059 17.286245158 14 H51 0.00 3.342704416 8.127158372 18.781855671 15 H52 0.00 5.664102569 8.339780907 17.028868239 16 O6 0.00 8.605436716 -0.145682766 17.418450398 17 H61 0.00 6.994962980 0.756139894 17.199603105 18 H62 0.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 891 NUMBER OF SYMMETRY AOS: 767 NUMBER OF CONTRACTIONS: 644 ( 644A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 29.44371213 Eigenvalues of metric 1 0.211E-04 0.220E-04 0.325E-04 0.368E-04 0.392E-04 0.442E-04 0.471E-04 0.507E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 22.56 500 610 700 900 950 970 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 10 101.44 700 1000 520 2100 4100 1001 5100 9000 9001 5000 GEOM BASIS MCVARS RHF EMBED MO BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED IBBA HF INT CPU TIMES * 20652.87 2.13 5204.64 0.76 15439.50 5.59 REAL TIME * 20665.53 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 -456.44091840 173.996784 -1.01623 -0.01815 -0.91896 0 404.1 404.7 start 2 0.000D+00 0.289D-04 -456.44092139 174.012138 -1.01624 -0.01605 -0.91975 1 331.2 736.0 diag 3 0.180D-04 0.666D-05 -456.44092160 174.004166 -1.01612 -0.01537 -0.91944 2 269.7 1005.6 diag 4 0.337D-05 0.325D-05 -456.44092166 174.007467 -1.01616 -0.01531 -0.91957 3 231.5 1237.1 diag 5 0.118D-05 0.576D-06 -456.44092168 174.007058 -1.01615 -0.01522 -0.91955 0 199.6 1436.7 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.440921679401 Nuclear energy -274.68465500 One-electron energy -268.75979567 Two-electron energy 87.00352899 Projector correction -0.8882E-08 Virial quotient -3.00301356 !RHF STATE 1.1 Dipole moment -1.01614999 -0.01522477 -0.91955469 Dipole moment /Debye -2.58262649 -0.03869496 -2.33712181 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.550711 -20.550694 -1.338673 -1.338020 -0.701470 -0.701375 -0.591507 -0.589400 -0.507424 -0.507095 11.1 12.1 0.024497 0.036049 HOMO 10.1 -0.507095 = -13.7987eV LUMO 11.1 0.024497 = 0.6666eV LUMO-HOMO 0.531592 = 14.4653eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 22.56 500 610 700 900 950 970 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 11 109.87 700 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 EMBED IBBA HF INT CPU TIMES * 22090.77 1437.77 2.13 5204.64 0.76 15439.50 5.59 REAL TIME * 22108.63 SEC DISK USED * 457.53 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(1) = -456.44092168 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: 634 ( 634 ) 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: 5072 Number of doubly external CSFs: 12865128 Total number of CSFs: 12870201 Length of J-op integral file: 0.00 MB Length of K-op integral file: 28.52 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: 16.27 MW Disk space for bucket sort: 67.29 MW D2EXT transformation finished. Total time: 1326.52 sec (Integrals: 0.00 sec, Transformation: 1324.52 sec, Sort: 1.98 sec) Reference energy: -456.44092167 MP2 singlet pair energy: -0.36738347 MP2 triplet pair energy: -0.20045191 MP2 correlation energy: -0.56783539 MP2 total energy: -457.00875705 SCS-MP2 correlation energy: -0.56558580 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00650747 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12342315 -0.57151849 -457.01244016 -0.00368310 0.00683443 0.13D-02 0.18D-02 1 1 3012.89 1687.69 2 1.12967950 -0.57201255 -457.01293422 -0.00049406 -0.00896299 0.21D-04 0.19D-03 2 2 6078.50 2397.91 3 1.13196214 -0.57212600 -457.01304767 -0.00011345 -0.00174878 0.11D-04 0.94D-05 3 3 9200.09 2652.17 4 1.13266339 -0.57212908 -457.01305075 -0.00000308 -0.00035517 0.63D-06 0.90D-06 4 4 12287.43 2777.18 5 1.13279261 -0.57212544 -457.01304711 0.00000364 -0.00004270 0.19D-06 0.61D-07 5 5 15351.78 2846.68 6 1.13283617 -0.57212154 -457.01304321 0.00000391 -0.00001013 0.20D-07 0.49D-08 6 6 18409.03 2895.02 7 1.13284463 -0.57212112 -457.01304279 0.00000042 -0.00000051 0.17D-08 0.82D-09 6 1 21568.98 2940.81 8 1.13284670 -0.57212100 -457.01304267 0.00000011 0.00000011 0.23D-09 0.11D-09 6 2 24620.21 2964.27 Norm of t1 vector: 0.04650765 S-energy: -0.00000022 T1 diagnostic: 0.00822147 D1 diagnostic: 0.01803459 RESULTS ======= Reference energy -456.440921668513 CCSD singlet pair energy -0.393720711977 CCSD triplet pair energy -0.178400068771 CCSD correlation energy -0.572121004519 !CCSD total energy -457.013042673032 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 1337.62 3.00 1340.62 1349.94 CCSD iterations 23283.22 147.63 23430.85 23714.29 Program statistics: Available memory in ccsd: 749999644 Min. memory needed in ccsd: 37446103 Max. memory used in ccsd: 48621375 Max. memory used in cckext: 35557235 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 208.65 500 610 700 900 950 970 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 11 109.87 700 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 EMBED IBBA HF INT CPU TIMES * 46712.20 24621.37 1437.77 2.13 5204.64 0.76 15439.50 5.59 REAL TIME * 47175.03 SEC DISK USED * 3.62 GB SF USED * 1.13 GB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(1) = -457.01304267 AU SETTING CORRECT(1) = -4.24119865D-05 AU SETTING FINAL_CORRECT(1) = -457.01308509 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 17 208.69 500 610 900 970 1001 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1380 700 H0 H01 SMH MOLCAS OPER JKOP GEOM 2 6 98.16 1000 520 4100 1001 9001 700 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD HF INT EMBED IBBA HF INT CPU TIMES * 46712.30 0.07 24621.37 1437.77 2.13 5204.64 0.76 15439.50 5.59 REAL TIME * 47175.93 SEC DISK USED * 3.62 GB SF USED * 1.13 GB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 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 8.431340027 10.005387403 16.611979538 2 H11 1.00 8.629298288 10.961401739 15.081480902 3 H12 1.00 10.041811874 9.103568522 16.830855177 4 O2 8.00 12.882295117 7.549155401 17.178840684 5 H21 1.00 13.868066970 7.895572435 18.663369843 6 H22 1.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 8.00 4.077314660 7.406687059 17.286245158 14 H51 1.00 3.342704416 8.127158372 18.781855671 15 H52 1.00 5.664102569 8.339780907 17.028868239 16 O6 8.00 8.605436716 -0.145682766 17.418450398 17 H61 1.00 6.994962980 0.756139894 17.199603105 18 H62 1.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 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 269.60351724 Eigenvalues of metric 1 0.187E-04 0.187E-04 0.191E-04 0.200E-04 0.205E-04 0.205E-04 0.353E-04 0.365E-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 98.16 1000 520 4100 1001 9001 700 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD HF INT EMBED IBBA HF INT CPU TIMES * 46718.82 6.51 0.07 24621.37 1437.77 2.13 5204.64 0.76 15439.50 5.59 REAL TIME * 47184.68 SEC DISK USED * 3.62 GB SF USED * 1.13 GB 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 -456.27205631 894.791752 -0.00002 0.00000 0.00000 0 2504.8 2559.6 start 2 0.000D+00 0.267D-02 -456.40013937 876.434121 -0.00001 0.00000 0.00000 1 2324.1 4883.8 diag 3 0.204D-02 0.149D-02 -456.43973070 884.087106 -0.00001 0.00000 0.00000 2 2132.2 7015.9 diag 4 0.702D-03 0.176D-03 -456.44087459 883.547227 -0.00001 0.00000 0.00000 3 2060.5 9076.5 diag 5 0.118D-03 0.397D-04 -456.44095728 883.577015 -0.00001 0.00000 0.00000 4 1849.6 10926.1 diag 6 0.279D-04 0.939D-05 -456.44096381 883.571395 -0.00001 0.00000 0.00000 5 1607.6 12533.8 diag 7 0.894D-05 0.198D-05 -456.44096410 883.571600 -0.00001 0.00000 0.00000 6 1376.8 13910.5 diag 8 0.218D-05 0.430D-06 -456.44096411 883.571806 -0.00001 0.00000 0.00000 7 1192.9 15103.4 diag 9 0.431D-06 0.117D-06 -456.44096409 883.571595 -0.00001 0.00000 0.00000 0 1175.8 16279.2 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.440964091176 Nuclear energy 269.60351724 One-electron energy -1167.83027906 Two-electron energy 441.78579773 Virial quotient -1.00100470 !RHF STATE 1.1 Dipole moment -0.00001403 0.00000175 0.00000081 Dipole moment /Debye -0.00003566 0.00000445 0.00000206 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.550731 -20.550726 -20.550726 -20.550716 -20.550716 -20.550711 -1.356575 -1.348777 -1.348777 -1.332381 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.332380 -1.323697 -0.718525 -0.715077 -0.715077 -0.713514 -0.712813 -0.712813 -0.627080 -0.605418 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.605418 -0.557299 -0.557298 -0.534457 -0.502260 -0.502260 -0.502198 -0.502198 -0.500887 -0.497838 31.1 32.1 0.024293 0.035879 HOMO 30.1 -0.497838 = -13.5468eV LUMO 31.1 0.024293 = 0.6611eV LUMO-HOMO 0.522131 = 14.2079eV ********************************************************************************************************************************** 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 7 120.04 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT EMBED CCSD HF INT EMBED IBBA HF INT CPU TIMES * 63002.00 16283.18 6.51 0.07 24621.37 1437.77 2.13 5204.64 0.76 15439.50 5.59 REAL TIME * 63503.98 SEC DISK USED * 3.62 GB SF USED * 1.13 GB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(2) = -456.44096409 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: 19 iter; Final gradient 0.62E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.67E-09 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 2 H11 0.855174 0.999225 1 O1 - 3 H12 0.757582 0.849778 1 O1 - 15 H52 0.091023 0.079173 1 O1 - 4 O2 0.034225 0.012664 1 O1 - 13 O5 0.034225 0.012664 2 H11 - 1 O1 0.855174 0.999225 3 H12 - 1 O1 0.757582 0.849778 3 H12 - 4 O2 0.091023 0.079173 4 O2 - 5 H21 0.855174 0.999225 4 O2 - 6 H22 0.757583 0.849778 4 O2 - 3 H12 0.091023 0.079173 4 O2 - 1 O1 0.034225 0.012664 4 O2 - 7 O3 0.034225 0.012664 5 H21 - 4 O2 0.855174 0.999225 6 H22 - 4 O2 0.757583 0.849778 6 H22 - 7 O3 0.091023 0.079173 7 O3 - 8 H31 0.855174 0.999225 7 O3 - 9 H32 0.757583 0.849778 7 O3 - 6 H22 0.091023 0.079173 7 O3 - 16 O6 0.034225 0.012664 7 O3 - 4 O2 0.034225 0.012664 8 H31 - 7 O3 0.855174 0.999225 9 H32 - 7 O3 0.757583 0.849778 9 H32 - 16 O6 0.091023 0.079173 10 O4 - 11 H41 0.855174 0.999225 10 O4 - 12 H42 0.757583 0.849778 10 O4 - 17 H61 0.091023 0.079173 10 O4 - 16 O6 0.034225 0.012664 10 O4 - 13 O5 0.034225 0.012664 11 H41 - 10 O4 0.855174 0.999225 12 H42 - 10 O4 0.757583 0.849778 12 H42 - 13 O5 0.091023 0.079173 13 O5 - 14 H51 0.855174 0.999225 13 O5 - 15 H52 0.757582 0.849778 13 O5 - 12 H42 0.091023 0.079173 13 O5 - 1 O1 0.034225 0.012664 13 O5 - 10 O4 0.034225 0.012664 14 H51 - 13 O5 0.855174 0.999225 15 H52 - 13 O5 0.757582 0.849778 15 H52 - 1 O1 0.091023 0.079173 16 O6 - 18 H62 0.855174 0.999225 16 O6 - 17 H61 0.757583 0.849778 16 O6 - 9 H32 0.091023 0.079173 16 O6 - 7 O3 0.034225 0.012664 16 O6 - 10 O4 0.034225 0.012664 17 H61 - 16 O6 0.757583 0.849778 17 H61 - 10 O4 0.091023 0.079173 18 H62 - 16 O6 0.855174 0.999225 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.776323 2 H11 0.862566 3 H12 0.857093 4 O2 1.776323 5 H21 0.862566 6 H22 0.857093 7 O3 1.776323 8 H31 0.862566 9 H32 0.857093 10 O4 1.776323 11 H41 0.862566 12 H42 0.857093 13 O5 1.776323 14 H51 0.862566 15 H52 0.857093 16 O6 1.776323 17 H61 0.857093 18 H62 0.862566 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83085 4.91790 8.74875 -0.74875 2 H11 0.62928 0.62928 0.37072 3 H12 0.62197 0.62197 0.37803 4 O2 3.83085 4.91790 8.74875 -0.74875 5 H21 0.62928 0.62928 0.37072 6 H22 0.62197 0.62197 0.37803 7 O3 3.83085 4.91790 8.74875 -0.74875 8 H31 0.62928 0.62928 0.37072 9 H32 0.62197 0.62197 0.37803 10 O4 3.83085 4.91790 8.74875 -0.74875 11 H41 0.62928 0.62928 0.37072 12 H42 0.62197 0.62197 0.37803 13 O5 3.83085 4.91790 8.74875 -0.74875 14 H51 0.62928 0.62928 0.37072 15 H52 0.62197 0.62197 0.37803 16 O6 3.83085 4.91790 8.74875 -0.74875 17 H61 0.62197 0.62197 0.37803 18 H62 0.62928 0.62928 0.37072 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83088 1 O1 2p 1.60354 1.71517 1.59918 2 H11 1s 0.62928 3 H12 1s 0.62197 4 O2 1s 1.99997 4 O2 2s 1.83088 4 O2 2p 1.79475 1.49761 1.62553 5 H21 1s 0.62928 6 H22 1s 0.62197 7 O3 1s 1.99997 7 O3 2s 1.83088 7 O3 2p 1.55913 1.74458 1.61419 8 H31 1s 0.62928 9 H32 1s 0.62197 10 O4 1s 1.99997 10 O4 2s 1.83088 10 O4 2p 1.79474 1.49761 1.62555 11 H41 1s 0.62928 12 H42 1s 0.62197 13 O5 1s 1.99997 13 O5 2s 1.83088 13 O5 2p 1.55912 1.74457 1.61421 14 H51 1s 0.62928 15 H52 1s 0.62197 16 O6 1s 1.99997 16 O6 2s 1.83088 16 O6 2p 1.60354 1.71518 1.59918 17 H61 1s 0.62197 18 H62 1s 0.62928 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.535306 O5 13 2.000 2 1 -20.534858 O6 16 2.000 3 1 -20.534434 O2 4 2.000 4 1 -20.534169 O1 1 2.000 5 1 -20.533057 O4 10 2.000 6 1 -20.531204 O3 7 2.000 7 1 -0.834516 O5 13 1.443 H52 15 0.543 8 1 -0.834516 O4 10 1.443 H42 12 0.543 9 1 -0.834516 O6 16 1.443 H61 17 0.543 10 1 -0.834516 O1 1 1.443 H12 3 0.543 11 1 -0.834516 O2 4 1.443 H22 6 0.543 12 1 -0.834515 O3 7 1.443 H32 9 0.543 13 1 -0.816436 O1 1 1.942 H52 15 0.047 14 1 -0.816435 O5 13 1.942 H42 12 0.047 15 1 -0.816434 O3 7 1.942 H22 6 0.047 16 1 -0.816434 O2 4 1.942 H12 3 0.047 17 1 -0.816433 O6 16 1.942 H32 9 0.047 18 1 -0.816432 O4 10 1.942 H61 17 0.047 19 1 -0.782382 O4 10 1.352 H41 11 0.625 (other: 0.023) 20 1 -0.782382 O6 16 1.352 H62 18 0.625 (other: 0.023) 21 1 -0.782382 O2 4 1.352 H21 5 0.625 (other: 0.023) 22 1 -0.782382 O1 1 1.352 H11 2 0.625 (other: 0.023) 23 1 -0.782381 O3 7 1.352 H31 8 0.625 (other: 0.023) 24 1 -0.782381 O5 13 1.352 H51 14 0.625 (other: 0.023) 25 1 -0.723688 O3 7 2.000 26 1 -0.721836 O4 10 2.000 27 1 -0.720721 O1 1 2.000 28 1 -0.720458 O2 4 2.000 29 1 -0.720036 O6 16 2.000 30 1 -0.719585 O5 13 2.000 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 7 128.58 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT EMBED CCSD HF INT EMBED IBBA HF CPU TIMES * 63002.84 0.84 16283.18 6.51 0.07 24621.37 1437.77 2.13 5204.64 0.76 15439.50 REAL TIME * 63505.52 SEC DISK USED * 3.62 GB SF USED * 1.13 GB 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: O3 H31 H32 O4 H41 H42 MOs in active region: 5.1 6.1 8.1 12.1 15.1 18.1 19.1 23.1 25.1 26.1 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 8.431340027 10.005387403 16.611979538 2 H11 1.00 8.629298288 10.961401739 15.081480902 3 H12 1.00 10.041811874 9.103568522 16.830855177 4 O2 8.00 12.882295117 7.549155401 17.178840684 5 H21 1.00 13.868066970 7.895572435 18.663369843 6 H22 1.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 8.00 4.077314660 7.406687059 17.286245158 14 H51 1.00 3.342704416 8.127158372 18.781855671 15 H52 1.00 5.664102569 8.339780907 17.028868239 16 O6 8.00 8.605436716 -0.145682766 17.418450398 17 H61 1.00 6.994962980 0.756139894 17.199603105 18 H62 1.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 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 269.60351724 Eigenvalues of metric 1 0.187E-04 0.187E-04 0.191E-04 0.200E-04 0.205E-04 0.205E-04 0.353E-04 0.365E-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 : 0.000001000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.84613931 Mulliken net orbital population of active AOs = 0.05278032 Mulliken net opbital population on environment AOs = 21.79335898 Functions with sufficent density 1- 20 2 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 33 35 37 38 21- 40 39 40 41 59 61 81 83 84 85 92 93 94 95 96 97 109 111 112 127 129 41- 60 130 131 138 139 140 141 142 143 154 155 156 157 158 166 169 171 174 175 176 177 61- 80 178 179 180 181 185 186 187 188 189 190 191 192 193 202 204 205 206 207 208 209 81-100 210 211 212 213 229 231 233 253 254 255 256 257 263 264 265 266 267 268 269 283 101-120 284 299 300 301 302 303 305 307 308 310 311 312 313 314 315 325 326 327 328 329 121-140 330 338 339 340 341 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 141-160 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 161-180 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 181-200 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 201-220 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 221-240 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 241-260 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 261-280 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 281-300 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 301-320 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 321-340 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 341-360 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 361-380 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 381-400 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 401-420 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 421-440 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 441-460 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 461-480 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 481-500 701 702 703 704 705 706 707 708 709 715 718 720 721 722 723 724 725 726 727 728 501-520 729 746 747 748 749 750 769 771 772 773 778 780 781 782 783 784 785 796 798 799 521-540 815 816 817 818 819 823 824 826 827 828 829 830 831 842 843 844 845 846 857 859 541-560 860 861 862 863 864 865 866 867 868 869 873 874 875 876 877 878 879 880 881 887 561-580 888 889 890 892 893 894 895 896 897 898 899 900 901 916 917 918 919 920 921 941 581-600 942 943 944 945 946 947 949 950 951 952 953 954 955 956 957 964 965 967 968 969 601-620 970 971 972 980 981 982 983 984 985 986 987 988 989 990 991 995 997 998 999 1000 621-628 1001 1002 1003 1014 1015 1016 1017 1018 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 56 57 58 59 60 61 62 81 83 84 85 92 93 94 41- 60 95 96 97 108 109 110 111 112 127 129 130 131 138 139 140 141 142 143 154 155 61- 80 156 157 158 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 185 186 81-100 187 188 189 190 191 192 193 199 200 201 202 203 204 205 206 207 208 209 210 211 101-120 212 213 228 229 230 231 232 233 234 253 254 255 256 257 261 262 263 264 265 266 121-140 267 268 269 280 281 282 283 284 299 300 301 302 303 304 305 306 307 308 309 310 141-160 311 312 313 314 315 321 322 323 324 325 326 327 328 329 330 338 339 340 341 342 161-180 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 181-200 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 201-220 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 221-240 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 241-260 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 261-280 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 281-300 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 301-320 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 321-340 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 341-360 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 361-380 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 381-400 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 401-420 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 421-440 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 441-460 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 461-480 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 481-500 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 501-520 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 701 702 703 704 705 521-540 706 707 708 709 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 744 541-560 745 746 747 748 749 750 769 771 772 773 777 778 779 780 781 782 783 784 785 796 561-580 797 798 799 800 815 816 817 818 819 823 824 825 826 827 828 829 830 831 842 843 581-600 844 845 846 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 873 601-620 874 875 876 877 878 879 880 881 887 888 889 890 891 892 893 894 895 896 897 898 621-640 899 900 901 916 917 918 919 920 921 922 941 942 943 944 945 946 947 948 949 950 641-660 951 952 953 954 955 956 957 963 964 965 966 967 968 969 970 971 972 980 981 982 661-680 983 984 985 986 987 988 989 990 991 995 996 997 998 999 1000 1001 1002 1003 1014 1015 681-683 1016 1017 1018 Number of functions is being trimmed from1032 to 683 Trimmed basis set is: Basis set: RE-BASIS Basis size: 683 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 1 f 0.324000 0.258199 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 0.292000 1.000000 2 p 0.084800 1.000000 2 d 0.190000 0.577350 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 3 f 0.360000 0.258199 4 s 61420.000000 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 4 p 1.531000 0.356731 0.000000 0.000000 4 p 0.530200 0.448309 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 1.000000 4 p 0.053480 1.000000 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 0.324000 0.258199 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 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 0.190000 0.577350 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 0.662000 0.577350 6 d 0.190000 0.577350 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 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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 8.431340027 10.005387403 16.611979538 2 H11 0.00 8.629298288 10.961401739 15.081480902 3 H12 0.00 10.041811874 9.103568522 16.830855177 4 O2 0.00 12.882295117 7.549155401 17.178840684 5 H21 0.00 13.868066970 7.895572435 18.663369843 6 H22 0.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 0.00 4.077314660 7.406687059 17.286245158 14 H51 0.00 3.342704416 8.127158372 18.781855671 15 H52 0.00 5.664102569 8.339780907 17.028868239 16 O6 0.00 8.605436716 -0.145682766 17.418450398 17 H61 0.00 6.994962980 0.756139894 17.199603105 18 H62 0.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 934 NUMBER OF SYMMETRY AOS: 803 NUMBER OF CONTRACTIONS: 683 ( 683A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 29.44371213 Eigenvalues of metric 1 0.208E-04 0.213E-04 0.274E-04 0.307E-04 0.340E-04 0.384E-04 0.444E-04 0.455E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -274.68465499506419 29.443712126227343 Projector written to record 5000.2 for use in pertubation correction The truncated starting orbitals will be used These can be very accurate for closed shell system For open shell systems the priority is maintaining Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 24.44 500 610 700 900 950 970 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 11 175.53 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 EMBED IBBA HF INT EMBED CCSD HF INT EMBED IBBA CPU TIMES * 68511.57 5508.68 0.84 16283.18 6.51 0.07 24621.37 1437.77 2.13 5204.64 0.76 REAL TIME * 69027.09 SEC DISK USED * 3.62 GB SF USED * 1.13 GB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 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 8.431340027 10.005387403 16.611979538 2 H11 0.00 8.629298288 10.961401739 15.081480902 3 H12 0.00 10.041811874 9.103568522 16.830855177 4 O2 0.00 12.882295117 7.549155401 17.178840684 5 H21 0.00 13.868066970 7.895572435 18.663369843 6 H22 0.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 0.00 4.077314660 7.406687059 17.286245158 14 H51 0.00 3.342704416 8.127158372 18.781855671 15 H52 0.00 5.664102569 8.339780907 17.028868239 16 O6 0.00 8.605436716 -0.145682766 17.418450398 17 H61 0.00 6.994962980 0.756139894 17.199603105 18 H62 0.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 934 NUMBER OF SYMMETRY AOS: 803 NUMBER OF CONTRACTIONS: 683 ( 683A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 29.44371213 Eigenvalues of metric 1 0.208E-04 0.213E-04 0.274E-04 0.307E-04 0.340E-04 0.384E-04 0.444E-04 0.455E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 24.44 500 610 700 900 950 970 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 11 175.53 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 PROGRAMS * TOTAL INT EMBED IBBA HF INT EMBED CCSD HF INT EMBED CPU TIMES * 68514.34 2.77 5508.68 0.84 16283.18 6.51 0.07 24621.37 1437.77 2.13 5204.64 REAL TIME * 69030.46 SEC DISK USED * 3.62 GB SF USED * 1.13 GB 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 -456.44094058 174.004754 -1.01608 -0.01592 -0.91933 0 510.2 510.9 start 2 0.000D+00 0.141D-04 -456.44094102 174.008170 -1.01619 -0.01550 -0.91963 1 397.6 908.4 diag 3 0.205D-04 0.157D-05 -456.44094106 174.006123 -1.01616 -0.01533 -0.91957 2 319.3 1227.7 diag 4 0.118D-05 0.827D-06 -456.44094103 174.007524 -1.01618 -0.01533 -0.91963 0 255.4 1483.2 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.440941034895 Nuclear energy -274.68465500 One-electron energy -268.76004786 Two-electron energy 87.00376180 Projector correction 0.2542E-07 Virial quotient -3.00300612 !RHF STATE 1.1 Dipole moment -1.01618367 -0.01532678 -0.91962718 Dipole moment /Debye -2.58271210 -0.03895423 -2.33730605 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.550697 -20.550651 -1.338666 -1.338013 -0.701464 -0.701372 -0.591500 -0.589395 -0.507417 -0.507088 11.1 12.1 0.024418 0.035994 HOMO 10.1 -0.507088 = -13.7986eV LUMO 11.1 0.024418 = 0.6644eV LUMO-HOMO 0.531506 = 14.4630eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 24.44 500 610 700 900 950 970 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 12 184.99 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 EMBED IBBA HF INT EMBED CCSD HF INT CPU TIMES * 69998.66 1484.29 2.77 5508.68 0.84 16283.18 6.51 0.07 24621.37 1437.77 2.13 REAL TIME * 70517.62 SEC DISK USED * 3.62 GB SF USED * 1.13 GB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(2) = -456.44094103 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: 673 ( 673 ) 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: 5384 Number of doubly external CSFs: 14496420 Total number of CSFs: 14501805 Length of J-op integral file: 0.00 MB Length of K-op integral file: 32.03 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: 16.80 MW Disk space for bucket sort: 75.61 MW D2EXT transformation finished. Total time: 1662.52 sec (Integrals: 0.00 sec, Transformation: 1660.80 sec, Sort: 1.69 sec) Reference energy: -456.44094107 MP2 singlet pair energy: -0.36742241 MP2 triplet pair energy: -0.20045714 MP2 correlation energy: -0.56787955 MP2 total energy: -457.00882061 SCS-MP2 correlation energy: -0.56563577 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00657684 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12342188 -0.57154825 -457.01248932 -0.00366871 0.00684998 0.13D-02 0.18D-02 1 1 3800.58 2135.71 2 1.12967976 -0.57204221 -457.01298328 -0.00049396 -0.00896385 0.21D-04 0.19D-03 2 2 7719.63 3048.25 3 1.13196216 -0.57215570 -457.01309676 -0.00011349 -0.00174849 0.11D-04 0.94D-05 3 3 11676.66 3378.28 4 1.13266349 -0.57215872 -457.01309978 -0.00000302 -0.00035532 0.63D-06 0.91D-06 4 4 15566.00 3529.27 5 1.13279330 -0.57215509 -457.01309615 0.00000363 -0.00004302 0.19D-06 0.61D-07 5 5 19406.89 3606.41 6 1.13283689 -0.57215118 -457.01309225 0.00000390 -0.00001010 0.20D-07 0.49D-08 6 6 23225.27 3657.98 7 1.13284538 -0.57215076 -457.01309183 0.00000042 -0.00000051 0.17D-08 0.83D-09 6 1 27051.57 3692.42 8 1.13284746 -0.57215065 -457.01309171 0.00000012 0.00000009 0.24D-09 0.11D-09 6 2 30777.94 3705.41 Norm of t1 vector: 0.04651437 S-energy: 0.00000001 T1 diagnostic: 0.00822266 D1 diagnostic: 0.01803814 RESULTS ======= Reference energy -456.440941065805 CCSD singlet pair energy -0.393746821799 CCSD triplet pair energy -0.178403836048 CCSD correlation energy -0.572150646393 !CCSD total energy -457.013091712197 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 1675.93 3.92 1679.85 1695.41 CCSD iterations 29102.72 130.39 29233.11 29641.34 Program statistics: Available memory in ccsd: 749999644 Min. memory needed in ccsd: 42101955 Max. memory used in ccsd: 54680871 Max. memory used in cckext: 39723015 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 233.53 500 610 700 900 950 970 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 12 184.99 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 EMBED IBBA HF INT EMBED CCSD HF CPU TIMES * 100777.58 30778.79 1484.29 2.77 5508.68 0.84 16283.18 6.51 0.07 24621.37 1437.77 REAL TIME * 101855.73 SEC DISK USED * 4.26 GB SF USED * 1.26 GB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(2) = -457.01309171 AU SETTING CORRECT(2) = -2.30562810D-05 AU SETTING FINAL_CORRECT(2) = -457.01311477 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 17 233.57 500 610 900 970 1002 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1380 700 H0 H01 SMH MOLCAS OPER JKOP GEOM 2 7 171.84 1000 520 4100 1001 1002 9001 700 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD HF INT EMBED IBBA HF INT EMBED CCSD CPU TIMES * 100777.71 0.07 30778.79 1484.29 2.77 5508.68 0.84 16283.18 6.51 0.07 24621.37 REAL TIME * 101856.18 SEC DISK USED * 4.26 GB SF USED * 1.26 GB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 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 8.431340027 10.005387403 16.611979538 2 H11 1.00 8.629298288 10.961401739 15.081480902 3 H12 1.00 10.041811874 9.103568522 16.830855177 4 O2 8.00 12.882295117 7.549155401 17.178840684 5 H21 1.00 13.868066970 7.895572435 18.663369843 6 H22 1.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 8.00 4.077314660 7.406687059 17.286245158 14 H51 1.00 3.342704416 8.127158372 18.781855671 15 H52 1.00 5.664102569 8.339780907 17.028868239 16 O6 8.00 8.605436716 -0.145682766 17.418450398 17 H61 1.00 6.994962980 0.756139894 17.199603105 18 H62 1.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 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 269.60351724 Eigenvalues of metric 1 0.187E-04 0.187E-04 0.191E-04 0.200E-04 0.205E-04 0.205E-04 0.353E-04 0.365E-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 7 171.84 1000 520 4100 1001 1002 9001 700 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD HF INT EMBED IBBA HF INT EMBED CPU TIMES * 100783.90 6.18 0.07 30778.79 1484.29 2.77 5508.68 0.84 16283.18 6.51 0.07 REAL TIME * 101863.62 SEC DISK USED * 4.26 GB SF USED * 1.26 GB 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 -456.27205631 894.791752 -0.00002 0.00000 0.00000 0 2353.7 2405.5 start 2 0.000D+00 0.267D-02 -456.40013937 876.434121 -0.00001 0.00000 0.00000 1 2247.3 4652.8 diag 3 0.204D-02 0.149D-02 -456.43973070 884.087106 -0.00001 0.00000 0.00000 2 2060.4 6713.2 diag 4 0.702D-03 0.176D-03 -456.44087459 883.547227 -0.00001 0.00000 0.00000 3 1914.7 8627.8 diag 5 0.118D-03 0.397D-04 -456.44095728 883.577015 -0.00001 0.00000 0.00000 4 1726.6 10354.5 diag 6 0.279D-04 0.939D-05 -456.44096381 883.571395 -0.00001 0.00000 0.00000 5 1573.2 11927.7 diag 7 0.894D-05 0.198D-05 -456.44096410 883.571600 -0.00001 0.00000 0.00000 6 1350.0 13277.7 diag 8 0.218D-05 0.430D-06 -456.44096411 883.571806 -0.00001 0.00000 0.00000 7 1129.1 14406.8 diag 9 0.431D-06 0.117D-06 -456.44096409 883.571595 -0.00001 0.00000 0.00000 0 1109.7 15516.5 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.440964091075 Nuclear energy 269.60351724 One-electron energy -1167.83027906 Two-electron energy 441.78579773 Virial quotient -1.00100470 !RHF STATE 1.1 Dipole moment -0.00001403 0.00000175 0.00000081 Dipole moment /Debye -0.00003566 0.00000445 0.00000206 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.550731 -20.550726 -20.550726 -20.550716 -20.550716 -20.550711 -1.356575 -1.348777 -1.348777 -1.332381 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.332380 -1.323697 -0.718525 -0.715077 -0.715077 -0.713514 -0.712813 -0.712813 -0.627080 -0.605418 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.605418 -0.557299 -0.557298 -0.534457 -0.502260 -0.502260 -0.502198 -0.502198 -0.500887 -0.497838 31.1 32.1 0.024293 0.035879 HOMO 30.1 -0.497838 = -13.5468eV LUMO 31.1 0.024293 = 0.6611eV LUMO-HOMO 0.522131 = 14.2079eV ********************************************************************************************************************************** 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 8 193.72 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT EMBED CCSD HF INT EMBED IBBA HF INT CPU TIMES * 116304.05 15520.15 6.18 0.07 30778.79 1484.29 2.77 5508.68 0.84 16283.18 6.51 REAL TIME * 117387.35 SEC DISK USED * 4.26 GB SF USED * 1.26 GB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(3) = -456.44096409 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: 19 iter; Final gradient 0.62E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.67E-09 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 2 H11 0.855174 0.999225 1 O1 - 3 H12 0.757582 0.849778 1 O1 - 15 H52 0.091023 0.079173 1 O1 - 4 O2 0.034225 0.012664 1 O1 - 13 O5 0.034225 0.012664 2 H11 - 1 O1 0.855174 0.999225 3 H12 - 1 O1 0.757582 0.849778 3 H12 - 4 O2 0.091023 0.079173 4 O2 - 5 H21 0.855174 0.999225 4 O2 - 6 H22 0.757583 0.849778 4 O2 - 3 H12 0.091023 0.079173 4 O2 - 1 O1 0.034225 0.012664 4 O2 - 7 O3 0.034225 0.012664 5 H21 - 4 O2 0.855174 0.999225 6 H22 - 4 O2 0.757583 0.849778 6 H22 - 7 O3 0.091023 0.079173 7 O3 - 8 H31 0.855174 0.999225 7 O3 - 9 H32 0.757583 0.849778 7 O3 - 6 H22 0.091023 0.079173 7 O3 - 16 O6 0.034225 0.012664 7 O3 - 4 O2 0.034225 0.012664 8 H31 - 7 O3 0.855174 0.999225 9 H32 - 7 O3 0.757583 0.849778 9 H32 - 16 O6 0.091023 0.079173 10 O4 - 11 H41 0.855174 0.999225 10 O4 - 12 H42 0.757583 0.849778 10 O4 - 17 H61 0.091023 0.079173 10 O4 - 16 O6 0.034225 0.012664 10 O4 - 13 O5 0.034225 0.012664 11 H41 - 10 O4 0.855174 0.999225 12 H42 - 10 O4 0.757583 0.849778 12 H42 - 13 O5 0.091023 0.079173 13 O5 - 14 H51 0.855174 0.999225 13 O5 - 15 H52 0.757582 0.849778 13 O5 - 12 H42 0.091023 0.079173 13 O5 - 1 O1 0.034225 0.012664 13 O5 - 10 O4 0.034225 0.012664 14 H51 - 13 O5 0.855174 0.999225 15 H52 - 13 O5 0.757582 0.849778 15 H52 - 1 O1 0.091023 0.079173 16 O6 - 18 H62 0.855174 0.999225 16 O6 - 17 H61 0.757583 0.849778 16 O6 - 9 H32 0.091023 0.079173 16 O6 - 7 O3 0.034225 0.012664 16 O6 - 10 O4 0.034225 0.012664 17 H61 - 16 O6 0.757583 0.849778 17 H61 - 10 O4 0.091023 0.079173 18 H62 - 16 O6 0.855174 0.999225 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.776323 2 H11 0.862566 3 H12 0.857093 4 O2 1.776323 5 H21 0.862566 6 H22 0.857093 7 O3 1.776323 8 H31 0.862566 9 H32 0.857093 10 O4 1.776323 11 H41 0.862566 12 H42 0.857093 13 O5 1.776323 14 H51 0.862566 15 H52 0.857093 16 O6 1.776323 17 H61 0.857093 18 H62 0.862566 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83085 4.91790 8.74875 -0.74875 2 H11 0.62928 0.62928 0.37072 3 H12 0.62197 0.62197 0.37803 4 O2 3.83085 4.91790 8.74875 -0.74875 5 H21 0.62928 0.62928 0.37072 6 H22 0.62197 0.62197 0.37803 7 O3 3.83085 4.91790 8.74875 -0.74875 8 H31 0.62928 0.62928 0.37072 9 H32 0.62197 0.62197 0.37803 10 O4 3.83085 4.91790 8.74875 -0.74875 11 H41 0.62928 0.62928 0.37072 12 H42 0.62197 0.62197 0.37803 13 O5 3.83085 4.91790 8.74875 -0.74875 14 H51 0.62928 0.62928 0.37072 15 H52 0.62197 0.62197 0.37803 16 O6 3.83085 4.91790 8.74875 -0.74875 17 H61 0.62197 0.62197 0.37803 18 H62 0.62928 0.62928 0.37072 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83088 1 O1 2p 1.60354 1.71517 1.59918 2 H11 1s 0.62928 3 H12 1s 0.62197 4 O2 1s 1.99997 4 O2 2s 1.83088 4 O2 2p 1.79475 1.49761 1.62553 5 H21 1s 0.62928 6 H22 1s 0.62197 7 O3 1s 1.99997 7 O3 2s 1.83088 7 O3 2p 1.55913 1.74458 1.61419 8 H31 1s 0.62928 9 H32 1s 0.62197 10 O4 1s 1.99997 10 O4 2s 1.83088 10 O4 2p 1.79474 1.49761 1.62555 11 H41 1s 0.62928 12 H42 1s 0.62197 13 O5 1s 1.99997 13 O5 2s 1.83088 13 O5 2p 1.55912 1.74457 1.61421 14 H51 1s 0.62928 15 H52 1s 0.62197 16 O6 1s 1.99997 16 O6 2s 1.83088 16 O6 2p 1.60354 1.71518 1.59918 17 H61 1s 0.62197 18 H62 1s 0.62928 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.535306 O5 13 2.000 2 1 -20.534859 O6 16 2.000 3 1 -20.534436 O2 4 2.000 4 1 -20.534169 O1 1 2.000 5 1 -20.533057 O4 10 2.000 6 1 -20.531203 O3 7 2.000 7 1 -0.834516 O5 13 1.443 H52 15 0.543 8 1 -0.834516 O4 10 1.443 H42 12 0.543 9 1 -0.834516 O6 16 1.443 H61 17 0.543 10 1 -0.834516 O1 1 1.443 H12 3 0.543 11 1 -0.834516 O2 4 1.443 H22 6 0.543 12 1 -0.834515 O3 7 1.443 H32 9 0.543 13 1 -0.816436 O1 1 1.942 H52 15 0.047 14 1 -0.816435 O5 13 1.942 H42 12 0.047 15 1 -0.816434 O3 7 1.942 H22 6 0.047 16 1 -0.816434 O2 4 1.942 H12 3 0.047 17 1 -0.816433 O6 16 1.942 H32 9 0.047 18 1 -0.816432 O4 10 1.942 H61 17 0.047 19 1 -0.782382 O4 10 1.352 H41 11 0.625 (other: 0.023) 20 1 -0.782382 O6 16 1.352 H62 18 0.625 (other: 0.023) 21 1 -0.782382 O2 4 1.352 H21 5 0.625 (other: 0.023) 22 1 -0.782382 O1 1 1.352 H11 2 0.625 (other: 0.023) 23 1 -0.782381 O3 7 1.352 H31 8 0.625 (other: 0.023) 24 1 -0.782381 O5 13 1.352 H51 14 0.625 (other: 0.023) 25 1 -0.723689 O3 7 2.000 26 1 -0.721837 O4 10 2.000 27 1 -0.720721 O1 1 2.000 28 1 -0.720456 O2 4 2.000 29 1 -0.720035 O6 16 2.000 30 1 -0.719585 O5 13 2.000 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 8 202.26 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT EMBED CCSD HF INT EMBED IBBA HF CPU TIMES * 116304.84 0.78 15520.15 6.18 0.07 30778.79 1484.29 2.77 5508.68 0.84 16283.18 REAL TIME * 117388.60 SEC DISK USED * 4.26 GB SF USED * 1.26 GB 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: O3 H31 H32 O4 H41 H42 MOs in active region: 5.1 6.1 8.1 12.1 15.1 18.1 19.1 23.1 25.1 26.1 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 8.431340027 10.005387403 16.611979538 2 H11 1.00 8.629298288 10.961401739 15.081480902 3 H12 1.00 10.041811874 9.103568522 16.830855177 4 O2 8.00 12.882295117 7.549155401 17.178840684 5 H21 1.00 13.868066970 7.895572435 18.663369843 6 H22 1.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 8.00 4.077314660 7.406687059 17.286245158 14 H51 1.00 3.342704416 8.127158372 18.781855671 15 H52 1.00 5.664102569 8.339780907 17.028868239 16 O6 8.00 8.605436716 -0.145682766 17.418450398 17 H61 1.00 6.994962980 0.756139894 17.199603105 18 H62 1.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 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 269.60351724 Eigenvalues of metric 1 0.187E-04 0.187E-04 0.191E-04 0.200E-04 0.205E-04 0.205E-04 0.353E-04 0.365E-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 : 0.000000800 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.84613925 Mulliken net orbital population of active AOs = 0.05278035 Mulliken net opbital population on environment AOs = 21.79335890 Functions with sufficent density 1- 20 2 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 32 33 34 35 21- 40 37 38 39 40 41 57 59 61 81 83 84 85 92 93 94 95 96 97 108 109 41- 60 111 112 127 129 130 131 138 139 140 141 142 143 154 155 156 157 158 166 169 171 61- 80 174 175 176 177 178 179 180 181 185 186 187 188 189 190 191 192 193 202 204 205 81-100 206 207 208 209 210 211 212 213 229 230 231 233 253 254 255 256 257 263 264 265 101-120 266 267 268 269 280 283 284 299 300 301 302 303 305 307 308 309 310 311 312 313 121-140 314 315 322 324 325 326 327 328 329 330 338 339 340 341 343 344 345 346 347 348 141-160 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 161-180 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 181-200 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 201-220 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 221-240 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 241-260 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 261-280 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 281-300 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 301-320 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 321-340 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 341-360 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 361-380 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 381-400 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 401-420 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 421-440 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 441-460 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 461-480 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 481-500 689 690 691 692 693 694 695 696 697 701 702 703 704 705 706 707 708 709 715 718 501-520 719 720 721 722 723 724 725 726 727 728 729 742 746 747 748 749 750 769 770 771 521-540 772 773 778 780 781 782 783 784 785 796 798 799 815 816 817 818 819 823 824 826 541-560 827 828 829 830 831 842 843 844 845 846 857 859 860 861 862 863 864 865 866 867 561-580 868 869 873 874 875 876 877 878 879 880 881 887 888 889 890 892 893 894 895 896 581-600 897 898 899 900 901 914 916 917 918 919 920 921 941 942 943 944 945 946 947 949 601-620 950 951 952 953 954 955 956 957 964 965 966 967 968 969 970 971 972 980 981 982 621-640 983 984 985 986 987 988 989 990 991 995 996 997 998 999 1000 1001 1002 1003 1014 1015 641-644 1016 1017 1018 1031 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 56 57 58 59 60 61 62 81 83 84 85 92 93 94 41- 60 95 96 97 108 109 110 111 112 127 129 130 131 138 139 140 141 142 143 154 155 61- 80 156 157 158 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 185 186 81-100 187 188 189 190 191 192 193 199 200 201 202 203 204 205 206 207 208 209 210 211 101-120 212 213 228 229 230 231 232 233 234 253 254 255 256 257 261 262 263 264 265 266 121-140 267 268 269 280 281 282 283 284 299 300 301 302 303 304 305 306 307 308 309 310 141-160 311 312 313 314 315 321 322 323 324 325 326 327 328 329 330 338 339 340 341 342 161-180 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 181-200 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 201-220 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 221-240 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 241-260 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 261-280 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 281-300 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 301-320 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 321-340 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 341-360 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 361-380 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 381-400 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 401-420 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 421-440 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 441-460 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 461-480 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 481-500 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 501-520 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 701 702 703 704 705 521-540 706 707 708 709 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 737 541-560 738 739 740 741 742 743 744 745 746 747 748 749 750 769 770 771 772 773 777 778 561-580 779 780 781 782 783 784 785 796 797 798 799 800 815 816 817 818 819 823 824 825 581-600 826 827 828 829 830 831 842 843 844 845 846 854 855 856 857 858 859 860 861 862 601-620 863 864 865 866 867 868 869 873 874 875 876 877 878 879 880 881 887 888 889 890 621-640 891 892 893 894 895 896 897 898 899 900 901 909 910 911 912 913 914 915 916 917 641-660 918 919 920 921 922 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 661-680 956 957 963 964 965 966 967 968 969 970 971 972 980 981 982 983 984 985 986 987 681-700 988 989 990 991 995 996 997 998 999 1000 1001 1002 1003 1014 1015 1016 1017 1018 1026 1027 701-705 1028 1029 1030 1031 1032 Number of functions is being trimmed from1032 to 705 Trimmed basis set is: Basis set: RE-BASIS Basis size: 705 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 1 f 0.324000 0.258199 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 0.292000 1.000000 2 p 0.084800 1.000000 2 d 0.190000 0.577350 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 3 f 0.360000 0.258199 4 s 61420.000000 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 4 p 1.531000 0.356731 0.000000 0.000000 4 p 0.530200 0.448309 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 1.000000 4 p 0.053480 1.000000 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 0.324000 0.258199 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 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 0.190000 0.577350 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 0.662000 0.577350 6 d 0.190000 0.577350 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 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 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 0.859000 0.258199 13 f 0.324000 0.258199 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 0.838000 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 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 0.838000 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 0.000090 -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 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 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 0.859000 0.258199 16 f 0.324000 0.258199 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 0.662000 0.577350 17 d 0.190000 0.577350 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 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 0.190000 0.577350 18 f 0.360000 0.258199 ======================================= 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 8.431340027 10.005387403 16.611979538 2 H11 0.00 8.629298288 10.961401739 15.081480902 3 H12 0.00 10.041811874 9.103568522 16.830855177 4 O2 0.00 12.882295117 7.549155401 17.178840684 5 H21 0.00 13.868066970 7.895572435 18.663369843 6 H22 0.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 0.00 4.077314660 7.406687059 17.286245158 14 H51 0.00 3.342704416 8.127158372 18.781855671 15 H52 0.00 5.664102569 8.339780907 17.028868239 16 O6 0.00 8.605436716 -0.145682766 17.418450398 17 H61 0.00 6.994962980 0.756139894 17.199603105 18 H62 0.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 964 NUMBER OF SYMMETRY AOS: 824 NUMBER OF CONTRACTIONS: 705 ( 705A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 29.44371213 Eigenvalues of metric 1 0.204E-04 0.211E-04 0.253E-04 0.301E-04 0.332E-04 0.379E-04 0.417E-04 0.442E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -274.68465499509381 29.443712126227343 Projector written to record 5000.2 for use in pertubation correction The truncated starting orbitals will be used These can be very accurate for closed shell system For open shell systems the priority is maintaining Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 25.54 500 610 700 900 950 970 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 12 250.31 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 EMBED IBBA HF INT EMBED CCSD HF INT EMBED IBBA CPU TIMES * 121680.14 5375.29 0.78 15520.15 6.18 0.07 30778.79 1484.29 2.77 5508.68 0.84 REAL TIME * 122766.29 SEC DISK USED * 4.26 GB SF USED * 1.26 GB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 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 8.431340027 10.005387403 16.611979538 2 H11 0.00 8.629298288 10.961401739 15.081480902 3 H12 0.00 10.041811874 9.103568522 16.830855177 4 O2 0.00 12.882295117 7.549155401 17.178840684 5 H21 0.00 13.868066970 7.895572435 18.663369843 6 H22 0.00 12.898348340 5.698344407 17.008411954 7 O3 8.00 12.959450744 2.453028916 16.744133755 8 H31 1.00 13.694023194 1.732593508 15.248487337 9 H32 1.00 11.372666615 1.519929399 17.001523902 10 O4 8.00 4.154468399 2.310549235 16.851668621 11 H41 1.00 3.168658751 1.964094406 15.367173476 12 H42 1.00 4.138418955 4.161364009 17.022051997 13 O5 0.00 4.077314660 7.406687059 17.286245158 14 H51 0.00 3.342704416 8.127158372 18.781855671 15 H52 0.00 5.664102569 8.339780907 17.028868239 16 O6 0.00 8.605436716 -0.145682766 17.418450398 17 H61 0.00 6.994962980 0.756139894 17.199603105 18 H62 0.00 8.407504912 -1.101691433 18.948956594 Bond lengths in Bohr (Angstrom) 1-2 1.815372403 1-3 1.858710146 4-5 1.815372616 4-6 1.858710573 7-8 1.815373810 ( 0.960653705) ( 0.983587051) ( 0.960653817) ( 0.983587277) ( 0.960654449) 7- 9 1.858711454 10-11 1.815372536 10-12 1.858710146 13-14 1.815373772 13-15 1.858710003 ( 0.983587743) ( 0.960653775) ( 0.983587051) ( 0.960654429) ( 0.983586975) 16-17 1.858710279 16-18 1.815372905 ( 0.983587122) ( 0.960653971) Bond angles 2- 1- 3 105.08816065 5- 4- 6 105.08814858 8- 7- 9 105.08814104 11-10-12 105.08817488 14-13-15 105.08822912 17-16-18 105.08813775 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 964 NUMBER OF SYMMETRY AOS: 824 NUMBER OF CONTRACTIONS: 705 ( 705A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 29.44371213 Eigenvalues of metric 1 0.204E-04 0.211E-04 0.253E-04 0.301E-04 0.332E-04 0.379E-04 0.417E-04 0.442E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 25.54 500 610 700 900 950 970 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 12 250.31 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 PROGRAMS * TOTAL INT EMBED IBBA HF INT EMBED CCSD HF INT EMBED CPU TIMES * 121682.54 2.40 5375.29 0.78 15520.15 6.18 0.07 30778.79 1484.29 2.77 5508.68 REAL TIME * 122768.98 SEC DISK USED * 4.26 GB SF USED * 1.26 GB 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 -456.44094601 174.004830 -1.01610 -0.01599 -0.91954 0 561.0 561.7 start 2 0.000D+00 0.138D-04 -456.44094645 174.008058 -1.01620 -0.01550 -0.91965 1 431.2 992.9 diag 3 0.197D-04 0.148D-05 -456.44094651 174.006156 -1.01617 -0.01533 -0.91959 2 336.3 1329.2 diag 4 0.111D-05 0.770D-06 -456.44094650 174.007458 -1.01619 -0.01533 -0.91964 0 264.7 1593.9 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.440946500978 Nuclear energy -274.68465500 One-electron energy -268.76002035 Two-electron energy 87.00372883 Projector correction 0.1221E-07 Virial quotient -3.00300629 !RHF STATE 1.1 Dipole moment -1.01619179 -0.01532805 -0.91963560 Dipole moment /Debye -2.58273274 -0.03895747 -2.33732744 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.550700 -20.550655 -1.338667 -1.338014 -0.701465 -0.701373 -0.591502 -0.589397 -0.507419 -0.507089 11.1 12.1 0.024410 0.035986 HOMO 10.1 -0.507089 = -13.7986eV LUMO 11.1 0.024410 = 0.6642eV LUMO-HOMO 0.531499 = 14.4628eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 25.54 500 610 700 900 950 970 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 13 260.38 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 EMBED IBBA HF INT EMBED CCSD HF INT CPU TIMES * 123277.59 1595.05 2.40 5375.29 0.78 15520.15 6.18 0.07 30778.79 1484.29 2.77 REAL TIME * 124365.03 SEC DISK USED * 4.26 GB SF USED * 1.26 GB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(3) = -456.44094650 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: 695 ( 695 ) 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: 5560 Number of doubly external CSFs: 15459580 Total number of CSFs: 15465141 Length of J-op integral file: 0.00 MB Length of K-op integral file: 34.13 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: 17.09 MW Disk space for bucket sort: 80.56 MW D2EXT transformation finished. Total time: 1895.75 sec (Integrals: 0.00 sec, Transformation: 1894.46 sec, Sort: 1.27 sec) Reference energy: -456.44094653 MP2 singlet pair energy: -0.36744553 MP2 triplet pair energy: -0.20045966 MP2 correlation energy: -0.56790519 MP2 total energy: -457.00885172 SCS-MP2 correlation energy: -0.56566509 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00661162 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12342123 -0.57156691 -457.01251344 -0.00366172 0.00685743 0.13D-02 0.18D-02 1 1 4249.49 2342.83 2 1.12967915 -0.57206078 -457.01300730 -0.00049387 -0.00896401 0.21D-04 0.19D-03 2 2 8442.77 3281.64 3 1.13196144 -0.57217428 -457.01312081 -0.00011350 -0.00174856 0.11D-04 0.94D-05 3 3 12602.27 3580.17 4 1.13266270 -0.57217729 -457.01312382 -0.00000301 -0.00035533 0.63D-06 0.91D-06 4 4 16763.57 3728.95 5 1.13279274 -0.57217366 -457.01312019 0.00000363 -0.00004315 0.19D-06 0.61D-07 5 5 20932.45 3820.52 6 1.13283634 -0.57216976 -457.01311629 0.00000390 -0.00001010 0.20D-07 0.49D-08 6 6 25092.80 3881.69 7 1.13284486 -0.57216934 -457.01311586 0.00000043 -0.00000051 0.17D-08 0.84D-09 6 1 29280.30 3928.79 8 1.13284696 -0.57216922 -457.01311575 0.00000012 0.00000008 0.24D-09 0.11D-09 6 2 33443.13 3961.32 Norm of t1 vector: 0.04651183 S-energy: -0.00000001 T1 diagnostic: 0.00822221 D1 diagnostic: 0.01803678 RESULTS ======= Reference energy -456.440946526644 CCSD singlet pair energy -0.393763446305 CCSD triplet pair energy -0.178405759680 CCSD correlation energy -0.572169218978 !CCSD total energy -457.013115745622 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 1908.14 2.40 1910.54 1913.21 CCSD iterations 31535.73 49.41 31585.14 31688.09 Program statistics: Available memory in ccsd: 749999644 Min. memory needed in ccsd: 44884779 Max. memory used in ccsd: 58303039 Max. memory used in cckext: 42223314 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 248.32 500 610 700 900 950 970 1003 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 13 260.38 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 EMBED IBBA HF INT EMBED CCSD HF CPU TIMES * 156722.08 33444.47 1595.05 2.40 5375.29 0.78 15520.15 6.18 0.07 30778.79 1484.29 REAL TIME * 157970.62 SEC DISK USED * 4.73 GB SF USED * 1.35 GB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING FINAL(3) = -457.01311575 AU SETTING CORRECT(3) = -1.75900975D-05 AU SETTING FINAL_CORRECT(3) = -457.01313334 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 17 248.36 500 610 900 970 1003 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1380 700 H0 H01 SMH MOLCAS OPER JKOP GEOM 2 8 246.38 1000 520 4100 1001 1002 1003 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD HF INT EMBED IBBA HF INT EMBED CCSD CPU TIMES * 156722.16 0.08 33444.47 1595.05 2.40 5375.29 0.78 15520.15 6.18 0.07 30778.79 REAL TIME * 157970.73 SEC DISK USED * 4.73 GB SF USED * 1.35 GB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** DEN CANONICAL CORRECT FINAL_CORRECT 2.0D-06 -456.4409641 -4.24119865D-05 -457.0130851 1.0D-06 -456.4409641 -2.30562810D-05 -457.0131148 8.0D-07 -456.4409641 -1.75900975D-05 -457.0131333 EMBED/aug-cc-pVQZ energy= 0.000000000000 CCSD HF-SCF HF-SCF CCSD HF-SCF HF-SCF CCSD HF-SCF -457.01311575 -456.44094650 -456.44096409 -457.01309171 -456.44094103 -456.44096409 -457.01304267 -456.44092168 ********************************************************************************************************************************** Variable memory released