********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2017-06-09 14:08:36 ************************* Executing minp... Reading input from MINP... Input file: ! User defined keywords from MRCC templatefile calc=LdRPA dft=PBE basis=aug'-cc-pVTZ mem=32000MB verbosity=3 !scflshift=0.1 scfiguess=off ! User defined keywords from AMBER control file mem=256MB calc=SCF dft=off basis=3-21G scftol=8 cctol=8 verbosity=2 charge=0 mult=1 ! 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58.6970316999999966 42.5390068000000028 0.0311942695191500 48.8246280999999982 42.2426397999999992 37.2901700000000034 0.0817942695191500 49.8993350000000007 44.0403784000000016 38.2865496000000007 0.4660942695191500 48.3185793999999973 43.3495095000000035 40.0925951999999981 0.0577942695191500 47.0907296999999971 41.4228803999999968 39.9762726000000015 0.4260942695191500 47.0256570999999965 43.9254152000000033 37.3695233999999985 0.0597942695191500 48.1294822999999994 45.9575570000000013 37.7002535000000023 0.4730942695191500 46.8226494999999971 45.3975034999999991 40.0417393999999973 0.0207942695191500 45.4990104999999971 44.7570126000000030 39.0142163000000011 0.0207942695191500 38.3880004999999969 30.7119998999999986 23.9409999999999989 1.0000942695191499 41.8460006999999976 25.4440002000000014 22.0580005999999997 1.0000942695191499 16.0960007000000012 59.9990005000000011 25.3069991999999999 1.0000942695191499 41.6819991999999999 19.4449997000000003 37.3540001000000004 1.0000942695191499 65.7269974000000019 17.5610007999999986 35.2519988999999967 1.0000942695191499 57.5408557000000016 40.6686236999999977 29.4024502000000005 -0.8339057304808499 56.8789350999999996 40.5511885000000021 30.1230878000000004 0.4170942695191500 57.2748725000000007 39.9532746000000003 28.7993297000000013 0.4170942695191500 60.1178820000000016 41.1407346000000018 29.9263401000000009 -0.8339057304808499 59.1678416000000027 40.9700727000000029 29.7003641000000016 0.4170942695191500 60.5013892999999996 41.1575766999999999 29.0315080999999999 0.4170942695191500 54.8837456999999986 45.8241510000000005 33.5377440000000036 -0.8339057304808499 54.0054002999999980 45.9294817999999978 33.9529094000000029 0.4170942695191500 54.9881272000000010 44.8560311000000027 33.5656227999999999 0.4170942695191500 57.9400424999999970 43.5263032000000010 29.9387907999999996 -0.8339057304808499 57.4860834999999994 44.1498837999999978 29.2937833999999988 0.4170942695191500 57.7267091000000008 42.6835507999999990 29.4832813999999992 0.4170942695191500 57.6981022000000010 43.9693027000000001 34.6159401999999972 -0.8339057304808499 57.5682078000000033 43.8411102000000028 35.5848143999999991 0.4170942695191500 56.7924459999999982 43.7133114000000020 34.3115927999999997 0.4170942695191500 61.7098954000000006 32.1478613999999965 44.2174244999999999 -0.8339057304808499 61.4239790000000028 31.9675930999999984 45.1386429000000007 0.4170942695191500 60.9485926999999990 32.6830387999999985 43.9080901000000026 0.4170942695191500 60.0983659999999986 31.8037372000000005 46.4430746999999968 -0.8339057304808499 59.4004303999999976 32.4704276000000007 46.5840248000000017 0.4170942695191500 59.5762451000000013 31.0678029000000002 46.0679713999999976 0.4170942695191500 42.6146084000000016 37.2717352000000020 43.1414084999999972 -0.8339057304808499 42.1757099000000011 38.1515362000000025 43.1367996000000034 0.4170942695191500 42.0454221000000032 36.7886359000000027 42.5105168999999989 0.4170942695191500 52.0214367999999965 32.5602039999999988 46.1893937999999977 -0.8339057304808499 51.7243903000000032 33.4779781000000014 46.2729248999999996 0.4170942695191500 52.3185558999999998 32.5418130999999988 45.2554543999999979 0.4170942695191500 46.4712266000000014 35.0819990000000033 44.9633504000000030 -0.8339057304808499 46.4045679000000035 34.2479952999999995 45.4899789999999982 0.4170942695191500 45.5177673000000027 35.3414226000000014 44.9688421999999974 0.4170942695191500 41.8821513999999979 33.0412998999999985 42.7420076000000009 -0.8339057304808499 41.4366841000000008 33.8693335000000033 42.4740583000000029 0.4170942695191500 41.9476194000000007 32.5770803999999998 41.8963492000000031 0.4170942695191500 43.3874507000000023 32.9507800000000017 44.9908234999999976 -0.8339057304808499 43.5111167000000023 33.9222205000000017 44.8897665000000003 0.4170942695191500 42.7683776000000009 32.7965258999999989 44.2338908999999987 0.4170942695191500 45.7852784000000028 32.7494511000000017 46.1640060000000005 -0.8339057304808499 44.8755491000000006 32.7269728999999998 45.7780461999999986 0.4170942695191500 45.8293712999999983 31.8775086999999999 46.5747885999999980 0.4170942695191500 43.8344033999999994 35.6374126999999987 44.7965427999999974 -0.8339057304808499 43.0461785999999975 35.7637561000000019 45.3888084000000021 0.4170942695191500 43.5213327000000021 36.2221697000000020 44.0487992999999989 0.4170942695191500 56.1737753999999967 28.3415682999999987 43.5539326999999972 -0.8339057304808499 55.3169389999999979 28.6202299999999994 43.9452283999999977 0.4170942695191500 56.7871169000000009 28.5650380999999989 44.2688574000000017 0.4170942695191500 42.6980019000000013 28.1849995000000000 36.6059989999999971 -0.8339057304808499 43.5750007999999980 27.9829998000000018 36.9319991999999999 0.4170942695191500 42.2249984999999981 27.3549995000000017 36.6619986999999981 0.4170942695191500 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug'-cc-pvtz basopt=off bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=drpa ccmaxit=50 ccprog=mrcc cctol=8 charge=0 cialg=direct ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=auto dfbasis_scf=auto dfintran=drpa dft=pbe diag=david domrad=10.d0 drpaalg=auto ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grtol=10 hamilton=dc iface=none intalg=auto itol=12 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=2015 locintrf=disk maxact=off maxex=0 bfbasis=none mem=32000mb molden=off mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=1e-2 naf_scf=off nafalg=albe naftyp=jai nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=boys orblocv=pao osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qmmm=amber refdet=none rest=0 rgrid=log3 rohftype=semicanonical scfalg=direct scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=12 scfext=10 scfiguess=off scflshift=off scfmaxit=50 scftype= scftol=8 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm= talg=virt temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=3 wpairtol=0.100000000E-05 ************************ 2017-06-09 14:08:37 ************************* Executing integ... Allocation of 31.2 Gbytes of memory... Number of atoms: 109 Charge: 0 Number of electrons: 436 Number of core electrons: 120 Spin multiplicity: 1 Number of point charges: 5462 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C 101.65766499 62.99484450 76.75013149 12.000000 6 2 H 100.68721068 64.06223797 78.25112697 1.007825 1 3 H 103.19113465 64.22499801 76.05690511 1.007825 1 4 C 99.84395460 62.44173395 74.56870062 12.000000 6 5 C 100.68988030 61.17131076 72.36752420 12.000000 6 6 H 102.66847987 60.57189473 72.23266805 1.007825 1 7 C 99.05782514 60.69532805 70.33059238 12.000000 6 8 H 99.71800908 59.76916156 68.60294372 1.007825 1 9 C 96.52268592 61.53877386 70.40466511 12.000000 6 10 O 95.06324041 60.91587969 68.35581459 15.994915 8 11 H 93.46666335 61.88652466 68.19879177 1.007825 1 12 C 95.67355997 62.92465233 72.51806999 12.000000 6 13 H 93.78388676 63.76299039 72.51622392 1.007825 1 14 C 97.32576207 63.33121991 74.57184872 12.000000 6 15 H 96.63558798 64.41808247 76.19320671 1.007825 1 16 C 111.78811522 61.71676187 68.93464073 12.000000 6 17 H 111.10896485 61.65866092 66.95650811 1.007825 1 18 H 110.96915460 60.06490899 69.90560412 1.007825 1 19 C 110.81549511 64.12914732 70.21143929 12.000000 6 20 C 111.17389301 66.56699871 69.16769895 12.000000 6 21 H 112.30432169 66.80867862 67.45224942 1.007825 1 22 C 110.06387978 68.72670812 70.25163490 12.000000 6 23 H 110.32455220 70.59350109 69.39994573 1.007825 1 24 C 108.51881608 68.50704031 72.42021203 12.000000 6 25 O 107.44126647 70.66467668 73.42079556 15.994915 8 26 H 105.72870651 70.22117799 74.21680924 1.007825 1 27 C 108.13560929 66.08634007 73.48727820 12.000000 6 28 H 106.95188353 65.88469986 75.16776762 1.007825 1 29 C 109.28248087 63.94665703 72.39299828 12.000000 6 30 H 108.99309633 62.10179981 73.28456502 1.007825 1 31 C 96.80538120 72.99243377 81.61965752 12.000000 6 32 H 96.92202379 72.42590370 83.61993791 1.007825 1 33 H 95.31557913 71.86789290 80.70429194 1.007825 1 34 N 99.19946086 72.45105728 80.32362665 14.003074 7 35 H 99.02389340 71.85244646 78.44188707 1.007825 1 36 C 101.47500160 72.25826609 81.42734991 12.000000 6 37 N 101.83801837 73.07591015 83.86820295 14.003074 7 38 H 100.72600185 74.49321986 84.57834823 1.007825 1 39 H 103.63792789 73.04284958 84.57779945 1.007825 1 40 N 103.39732059 71.21476802 80.13289980 14.003074 7 41 H 103.09346661 70.50838613 78.29592727 1.007825 1 42 H 105.10276289 70.95371388 81.01563150 1.007825 1 43 C 88.80236271 73.69842090 78.60565112 12.000000 6 44 O 89.73473941 75.73874856 77.82641404 15.994915 8 45 N 89.60634631 71.36514770 77.91536855 14.003074 7 46 H 88.70334295 69.82692292 78.68371495 1.007825 1 47 C 91.39962630 70.77521791 75.88175944 12.000000 6 48 H 92.57823053 72.44148052 75.51369861 1.007825 1 49 H 92.65887932 69.25001051 76.50753846 1.007825 1 50 C 90.12737083 69.88489953 73.37441790 12.000000 6 51 O 91.21286693 68.18462922 72.13281757 15.994915 8 52 N 88.00410384 71.10427781 72.62199661 14.003074 7 53 H 86.96673661 72.15541454 73.88957047 1.007825 1 54 C 86.73500479 70.58834554 70.15141875 12.000000 6 55 H 88.27784088 70.05161060 68.85939958 1.007825 1 56 O 97.70042900 71.03521418 75.73097025 15.994915 8 57 C 98.54469589 69.89613622 73.83683351 12.000000 6 58 O 96.78997067 69.41577294 71.98540382 15.994915 8 59 C 97.36995899 68.17422174 69.75056022 12.000000 6 60 C 95.36372633 67.67521915 68.08756948 12.000000 6 61 C 95.90627729 66.45430036 65.80825836 12.000000 6 62 C 98.41300145 65.70245203 65.24030382 12.000000 6 63 C 100.37849728 66.17843530 66.93441060 12.000000 6 64 C 99.90663890 67.45319504 69.25915281 12.000000 6 65 C 101.79681024 67.99141190 71.12254391 12.000000 6 66 C 101.21975138 69.14592855 73.42695663 12.000000 6 67 O 102.88013165 69.67485288 75.20954644 15.994915 8 68 H 93.44758108 68.20745182 68.63024194 1.007825 1 69 H 94.37559818 66.07535603 64.48150962 1.007825 1 70 H 98.79031739 64.69801460 63.47487028 1.007825 1 71 H 102.30487747 65.55286093 66.52934573 1.007825 1 72 H 103.75228145 67.43523300 70.75646881 1.007825 1 73 N 93.16232995 74.70688685 68.81685958 14.003074 7 74 C 92.89580203 73.46717379 66.52628607 12.000000 6 75 O 90.79749096 72.94052280 65.60226669 15.994915 8 76 N 95.10278709 72.85178939 65.10058390 14.003074 7 77 C 97.56680382 73.25601692 65.86745914 12.000000 6 78 O 99.41977251 72.88530746 64.45811216 15.994915 8 79 C 97.79705410 74.21071431 68.51896334 12.000000 6 80 N 100.07879182 74.35770930 69.53401272 14.003074 7 81 C 100.27054629 75.34080927 71.93066147 12.000000 6 82 C 102.68534775 75.33568963 73.11592056 12.000000 6 83 C 103.09865845 76.52878730 75.42323402 12.000000 6 84 C 105.67625206 76.40697896 76.67399801 12.000000 6 85 C 101.03483431 77.86738142 76.56847420 12.000000 6 86 C 101.47642778 79.36429660 78.98277034 12.000000 6 87 C 98.62025357 77.80430368 75.47444485 12.000000 6 88 C 98.14319693 76.45952071 73.20479665 12.000000 6 89 N 95.74547614 76.21444780 72.11006054 14.003074 7 90 C 95.46648227 74.99806114 69.78336265 12.000000 6 91 C 93.43647951 77.23751756 73.38503873 12.000000 6 92 H 94.83745858 71.86148691 63.43090466 1.007825 1 93 H 104.20524729 74.31189459 72.16264860 1.007825 1 94 H 106.94293624 75.14245492 75.61617412 1.007825 1 95 H 106.56863781 78.29182883 76.82097883 1.007825 1 96 H 105.50528722 75.64387032 78.60716668 1.007825 1 97 H 103.04005313 80.73127440 78.75810420 1.007825 1 98 H 99.77318720 80.42131906 79.55185588 1.007825 1 99 H 102.02884594 78.11776276 80.56806367 1.007825 1 100 H 97.10859588 78.88489954 76.36007520 1.007825 1 101 H 93.73724832 77.22811655 75.42831512 1.007825 1 102 H 91.87837008 75.94381370 72.95337445 1.007825 1 103 H 102.48326026 61.30533510 77.59080535 1.007825 1 104 H 113.83055768 61.45041217 68.91824695 1.007825 1 105 H 96.30705846 74.98653521 81.48543381 1.007825 1 106 H 87.23396256 73.69261870 79.94089245 1.007825 1 107 H 85.46299754 68.97662855 70.31618538 1.007825 1 108 H 85.84782786 72.28709040 69.39645840 1.007825 1 109 H 92.97943308 79.13983851 72.74078280 1.007825 1 Nuclear repulsion energy [au]: 9671.629368304119 Nuclear repulsion with point charges [au]: 9480.238834936234 Self energy of the point charges [au]: -176.591857530906 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 11 Maximum number of primitive Gaussians: 11 Spherical harmonic GTOs are used. Conventional basis set: 1 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 2 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 3 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 4 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 5 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 6 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 7 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 8 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 9 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 10 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 11 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 12 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 13 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 14 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 15 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 16 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 17 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 18 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 19 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 20 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 21 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 22 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 23 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 24 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 25 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 26 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 27 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 28 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 29 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 30 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 31 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 32 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 33 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 34 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 35 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 36 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 37 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 38 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 39 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 40 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 41 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 42 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 43 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 44 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 45 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 46 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 47 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 48 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 49 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 50 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 51 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 52 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 53 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 54 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 55 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 56 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 57 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 58 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 59 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 60 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 61 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 62 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 63 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 64 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 65 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 66 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 67 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 68 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 69 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 70 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 71 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 72 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 73 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 74 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 75 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 76 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 77 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 78 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 79 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 80 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 81 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 82 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 83 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 84 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 85 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 86 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 87 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 88 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 89 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 90 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 91 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 92 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 93 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 94 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 95 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 96 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 97 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 98 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 99 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 100 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 101 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 102 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 103 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 104 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 105 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 106 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 107 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 108 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 109 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1C1s 1C2s 1C3s 1C4s 1C5s 1C1pz 1C1py 1C1px 1C2pz 1C2py 1 1C2px 1C3pz 1C3py 1C3px 1C4pz 1C4py 1C4px 1C1d-2 1C1d-1 1C1d0 2 1C1d+1 1C1d+2 1C2d-2 1C2d-1 1C2d0 1C2d+1 1C2d+2 1C3d-2 1C3d-1 1C3d0 3 1C3d+1 1C3d+2 1C1f-3 1C1f-2 1C1f-1 1C1f0 1C1f+1 1C1f+2 1C1f+3 1C2f-3 4 1C2f-2 1C2f-1 1C2f0 1C2f+1 1C2f+2 1C2f+3 2H1s 2H2s 2H3s 2H1pz 5 2H1py 2H1px 2H2pz 2H2py 2H2px 2H1d-2 2H1d-1 2H1d0 2H1d+1 2H1d+2 6 3H1s 3H2s 3H3s 3H1pz 3H1py 3H1px 3H2pz 3H2py 3H2px 3H1d-2 7 3H1d-1 3H1d0 3H1d+1 3H1d+2 4C1s 4C2s 4C3s 4C4s 4C5s 4C1pz 8 4C1py 4C1px 4C2pz 4C2py 4C2px 4C3pz 4C3py 4C3px 4C4pz 4C4py 9 4C4px 4C1d-2 4C1d-1 4C1d0 4C1d+1 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 10 4C2d+2 4C3d-2 4C3d-1 4C3d0 4C3d+1 4C3d+2 4C1f-3 4C1f-2 4C1f-1 4C1f0 11 4C1f+1 4C1f+2 4C1f+3 4C2f-3 4C2f-2 4C2f-1 4C2f0 4C2f+1 4C2f+2 4C2f+3 12 5C1s 5C2s 5C3s 5C4s 5C5s 5C1pz 5C1py 5C1px 5C2pz 5C2py 13 5C2px 5C3pz 5C3py 5C3px 5C4pz 5C4py 5C4px 5C1d-2 5C1d-1 5C1d0 14 5C1d+1 5C1d+2 5C2d-2 5C2d-1 5C2d0 5C2d+1 5C2d+2 5C3d-2 5C3d-1 5C3d0 15 5C3d+1 5C3d+2 5C1f-3 5C1f-2 5C1f-1 5C1f0 5C1f+1 5C1f+2 5C1f+3 5C2f-3 16 5C2f-2 5C2f-1 5C2f0 5C2f+1 5C2f+2 5C2f+3 6H1s 6H2s 6H3s 6H1pz 17 6H1py 6H1px 6H2pz 6H2py 6H2px 6H1d-2 6H1d-1 6H1d0 6H1d+1 6H1d+2 18 7C1s 7C2s 7C3s 7C4s 7C5s 7C1pz 7C1py 7C1px 7C2pz 7C2py 19 7C2px 7C3pz 7C3py 7C3px 7C4pz 7C4py 7C4px 7C1d-2 7C1d-1 7C1d0 20 7C1d+1 7C1d+2 7C2d-2 7C2d-1 7C2d0 7C2d+1 7C2d+2 7C3d-2 7C3d-1 7C3d0 21 7C3d+1 7C3d+2 7C1f-3 7C1f-2 7C1f-1 7C1f0 7C1f+1 7C1f+2 7C1f+3 7C2f-3 22 7C2f-2 7C2f-1 7C2f0 7C2f+1 7C2f+2 7C2f+3 8H1s 8H2s 8H3s 8H1pz 23 8H1py 8H1px 8H2pz 8H2py 8H2px 8H1d-2 8H1d-1 8H1d0 8H1d+1 8H1d+2 24 9C1s 9C2s 9C3s 9C4s 9C5s 9C1pz 9C1py 9C1px 9C2pz 9C2py 25 9C2px 9C3pz 9C3py 9C3px 9C4pz 9C4py 9C4px 9C1d-2 9C1d-1 9C1d0 26 9C1d+1 9C1d+2 9C2d-2 9C2d-1 9C2d0 9C2d+1 9C2d+2 9C3d-2 9C3d-1 9C3d0 27 9C3d+1 9C3d+2 9C1f-3 9C1f-2 9C1f-1 9C1f0 9C1f+1 9C1f+2 9C1f+3 9C2f-3 28 9C2f-2 9C2f-1 9C2f0 9C2f+1 9C2f+2 9C2f+3 10O1s 10O2s 10O3s 10O4s 29 10O5s 10O1pz 10O1py 10O1px 10O2pz 10O2py 10O2px 10O3pz 10O3py 10O3px 30 10O4pz 10O4py 10O4px 10O1d-2 10O1d-1 10O1d0 10O1d+1 10O1d+2 10O2d-2 10O2d-1 31 10O2d0 10O2d+1 10O2d+2 10O3d-2 10O3d-1 10O3d0 10O3d+1 10O3d+2 10O1f-3 10O1f-2 32 10O1f-1 10O1f0 10O1f+1 10O1f+2 10O1f+3 10O2f-3 10O2f-2 10O2f-1 10O2f0 10O2f+1 33 10O2f+2 10O2f+3 11H1s 11H2s 11H3s 11H1pz 11H1py 11H1px 11H2pz 11H2py 34 11H2px 11H1d-2 11H1d-1 11H1d0 11H1d+1 11H1d+2 12C1s 12C2s 12C3s 12C4s 35 12C5s 12C1pz 12C1py 12C1px 12C2pz 12C2py 12C2px 12C3pz 12C3py 12C3px 36 12C4pz 12C4py 12C4px 12C1d-2 12C1d-1 12C1d0 12C1d+1 12C1d+2 12C2d-2 12C2d-1 37 12C2d0 12C2d+1 12C2d+2 12C3d-2 12C3d-1 12C3d0 12C3d+1 12C3d+2 12C1f-3 12C1f-2 38 12C1f-1 12C1f0 12C1f+1 12C1f+2 12C1f+3 12C2f-3 12C2f-2 12C2f-1 12C2f0 12C2f+1 39 12C2f+2 12C2f+3 13H1s 13H2s 13H3s 13H1pz 13H1py 13H1px 13H2pz 13H2py 40 13H2px 13H1d-2 13H1d-1 13H1d0 13H1d+1 13H1d+2 14C1s 14C2s 14C3s 14C4s 41 14C5s 14C1pz 14C1py 14C1px 14C2pz 14C2py 14C2px 14C3pz 14C3py 14C3px 42 14C4pz 14C4py 14C4px 14C1d-2 14C1d-1 14C1d0 14C1d+1 14C1d+2 14C2d-2 14C2d-1 43 14C2d0 14C2d+1 14C2d+2 14C3d-2 14C3d-1 14C3d0 14C3d+1 14C3d+2 14C1f-3 14C1f-2 44 14C1f-1 14C1f0 14C1f+1 14C1f+2 14C1f+3 14C2f-3 14C2f-2 14C2f-1 14C2f0 14C2f+1 45 14C2f+2 14C2f+3 15H1s 15H2s 15H3s 15H1pz 15H1py 15H1px 15H2pz 15H2py 46 15H2px 15H1d-2 15H1d-1 15H1d0 15H1d+1 15H1d+2 16C1s 16C2s 16C3s 16C4s 47 16C5s 16C1pz 16C1py 16C1px 16C2pz 16C2py 16C2px 16C3pz 16C3py 16C3px 48 16C4pz 16C4py 16C4px 16C1d-2 16C1d-1 16C1d0 16C1d+1 16C1d+2 16C2d-2 16C2d-1 49 16C2d0 16C2d+1 16C2d+2 16C3d-2 16C3d-1 16C3d0 16C3d+1 16C3d+2 16C1f-3 16C1f-2 50 16C1f-1 16C1f0 16C1f+1 16C1f+2 16C1f+3 16C2f-3 16C2f-2 16C2f-1 16C2f0 16C2f+1 51 16C2f+2 16C2f+3 17H1s 17H2s 17H3s 17H1pz 17H1py 17H1px 17H2pz 17H2py 52 17H2px 17H1d-2 17H1d-1 17H1d0 17H1d+1 17H1d+2 18H1s 18H2s 18H3s 18H1pz 53 18H1py 18H1px 18H2pz 18H2py 18H2px 18H1d-2 18H1d-1 18H1d0 18H1d+1 18H1d+2 54 19C1s 19C2s 19C3s 19C4s 19C5s 19C1pz 19C1py 19C1px 19C2pz 19C2py 55 19C2px 19C3pz 19C3py 19C3px 19C4pz 19C4py 19C4px 19C1d-2 19C1d-1 19C1d0 56 19C1d+1 19C1d+2 19C2d-2 19C2d-1 19C2d0 19C2d+1 19C2d+2 19C3d-2 19C3d-1 19C3d0 57 19C3d+1 19C3d+2 19C1f-3 19C1f-2 19C1f-1 19C1f0 19C1f+1 19C1f+2 19C1f+3 19C2f-3 58 19C2f-2 19C2f-1 19C2f0 19C2f+1 19C2f+2 19C2f+3 20C1s 20C2s 20C3s 20C4s 59 20C5s 20C1pz 20C1py 20C1px 20C2pz 20C2py 20C2px 20C3pz 20C3py 20C3px 60 20C4pz 20C4py 20C4px 20C1d-2 20C1d-1 20C1d0 20C1d+1 20C1d+2 20C2d-2 20C2d-1 61 20C2d0 20C2d+1 20C2d+2 20C3d-2 20C3d-1 20C3d0 20C3d+1 20C3d+2 20C1f-3 20C1f-2 62 20C1f-1 20C1f0 20C1f+1 20C1f+2 20C1f+3 20C2f-3 20C2f-2 20C2f-1 20C2f0 20C2f+1 63 20C2f+2 20C2f+3 21H1s 21H2s 21H3s 21H1pz 21H1py 21H1px 21H2pz 21H2py 64 21H2px 21H1d-2 21H1d-1 21H1d0 21H1d+1 21H1d+2 22C1s 22C2s 22C3s 22C4s 65 22C5s 22C1pz 22C1py 22C1px 22C2pz 22C2py 22C2px 22C3pz 22C3py 22C3px 66 22C4pz 22C4py 22C4px 22C1d-2 22C1d-1 22C1d0 22C1d+1 22C1d+2 22C2d-2 22C2d-1 67 22C2d0 22C2d+1 22C2d+2 22C3d-2 22C3d-1 22C3d0 22C3d+1 22C3d+2 22C1f-3 22C1f-2 68 22C1f-1 22C1f0 22C1f+1 22C1f+2 22C1f+3 22C2f-3 22C2f-2 22C2f-1 22C2f0 22C2f+1 69 22C2f+2 22C2f+3 23H1s 23H2s 23H3s 23H1pz 23H1py 23H1px 23H2pz 23H2py 70 23H2px 23H1d-2 23H1d-1 23H1d0 23H1d+1 23H1d+2 24C1s 24C2s 24C3s 24C4s 71 24C5s 24C1pz 24C1py 24C1px 24C2pz 24C2py 24C2px 24C3pz 24C3py 24C3px 72 24C4pz 24C4py 24C4px 24C1d-2 24C1d-1 24C1d0 24C1d+1 24C1d+2 24C2d-2 24C2d-1 73 24C2d0 24C2d+1 24C2d+2 24C3d-2 24C3d-1 24C3d0 24C3d+1 24C3d+2 24C1f-3 24C1f-2 74 24C1f-1 24C1f0 24C1f+1 24C1f+2 24C1f+3 24C2f-3 24C2f-2 24C2f-1 24C2f0 24C2f+1 75 24C2f+2 24C2f+3 25O1s 25O2s 25O3s 25O4s 25O5s 25O1pz 25O1py 25O1px 76 25O2pz 25O2py 25O2px 25O3pz 25O3py 25O3px 25O4pz 25O4py 25O4px 25O1d-2 77 25O1d-1 25O1d0 25O1d+1 25O1d+2 25O2d-2 25O2d-1 25O2d0 25O2d+1 25O2d+2 25O3d-2 78 25O3d-1 25O3d0 25O3d+1 25O3d+2 25O1f-3 25O1f-2 25O1f-1 25O1f0 25O1f+1 25O1f+2 79 25O1f+3 25O2f-3 25O2f-2 25O2f-1 25O2f0 25O2f+1 25O2f+2 25O2f+3 26H1s 26H2s 80 26H3s 26H1pz 26H1py 26H1px 26H2pz 26H2py 26H2px 26H1d-2 26H1d-1 26H1d0 81 26H1d+1 26H1d+2 27C1s 27C2s 27C3s 27C4s 27C5s 27C1pz 27C1py 27C1px 82 27C2pz 27C2py 27C2px 27C3pz 27C3py 27C3px 27C4pz 27C4py 27C4px 27C1d-2 83 27C1d-1 27C1d0 27C1d+1 27C1d+2 27C2d-2 27C2d-1 27C2d0 27C2d+1 27C2d+2 27C3d-2 84 27C3d-1 27C3d0 27C3d+1 27C3d+2 27C1f-3 27C1f-2 27C1f-1 27C1f0 27C1f+1 27C1f+2 85 27C1f+3 27C2f-3 27C2f-2 27C2f-1 27C2f0 27C2f+1 27C2f+2 27C2f+3 28H1s 28H2s 86 28H3s 28H1pz 28H1py 28H1px 28H2pz 28H2py 28H2px 28H1d-2 28H1d-1 28H1d0 87 28H1d+1 28H1d+2 29C1s 29C2s 29C3s 29C4s 29C5s 29C1pz 29C1py 29C1px 88 29C2pz 29C2py 29C2px 29C3pz 29C3py 29C3px 29C4pz 29C4py 29C4px 29C1d-2 89 29C1d-1 29C1d0 29C1d+1 29C1d+2 29C2d-2 29C2d-1 29C2d0 29C2d+1 29C2d+2 29C3d-2 90 29C3d-1 29C3d0 29C3d+1 29C3d+2 29C1f-3 29C1f-2 29C1f-1 29C1f0 29C1f+1 29C1f+2 91 29C1f+3 29C2f-3 29C2f-2 29C2f-1 29C2f0 29C2f+1 29C2f+2 29C2f+3 30H1s 30H2s 92 30H3s 30H1pz 30H1py 30H1px 30H2pz 30H2py 30H2px 30H1d-2 30H1d-1 30H1d0 93 30H1d+1 30H1d+2 31C1s 31C2s 31C3s 31C4s 31C5s 31C1pz 31C1py 31C1px 94 31C2pz 31C2py 31C2px 31C3pz 31C3py 31C3px 31C4pz 31C4py 31C4px 31C1d-2 95 31C1d-1 31C1d0 31C1d+1 31C1d+2 31C2d-2 31C2d-1 31C2d0 31C2d+1 31C2d+2 31C3d-2 96 31C3d-1 31C3d0 31C3d+1 31C3d+2 31C1f-3 31C1f-2 31C1f-1 31C1f0 31C1f+1 31C1f+2 97 31C1f+3 31C2f-3 31C2f-2 31C2f-1 31C2f0 31C2f+1 31C2f+2 31C2f+3 32H1s 32H2s 98 32H3s 32H1pz 32H1py 32H1px 32H2pz 32H2py 32H2px 32H1d-2 32H1d-1 32H1d0 99 32H1d+1 32H1d+2 33H1s 33H2s 33H3s 33H1pz 33H1py 33H1px 33H2pz 33H2py 100 33H2px 33H1d-2 33H1d-1 33H1d0 33H1d+1 33H1d+2 34N1s 34N2s 34N3s 34N4s 101 34N5s 34N1pz 34N1py 34N1px 34N2pz 34N2py 34N2px 34N3pz 34N3py 34N3px 102 34N4pz 34N4py 34N4px 34N1d-2 34N1d-1 34N1d0 34N1d+1 34N1d+2 34N2d-2 34N2d-1 103 34N2d0 34N2d+1 34N2d+2 34N3d-2 34N3d-1 34N3d0 34N3d+1 34N3d+2 34N1f-3 34N1f-2 104 34N1f-1 34N1f0 34N1f+1 34N1f+2 34N1f+3 34N2f-3 34N2f-2 34N2f-1 34N2f0 34N2f+1 105 34N2f+2 34N2f+3 35H1s 35H2s 35H3s 35H1pz 35H1py 35H1px 35H2pz 35H2py 106 35H2px 35H1d-2 35H1d-1 35H1d0 35H1d+1 35H1d+2 36C1s 36C2s 36C3s 36C4s 107 36C5s 36C1pz 36C1py 36C1px 36C2pz 36C2py 36C2px 36C3pz 36C3py 36C3px 108 36C4pz 36C4py 36C4px 36C1d-2 36C1d-1 36C1d0 36C1d+1 36C1d+2 36C2d-2 36C2d-1 109 36C2d0 36C2d+1 36C2d+2 36C3d-2 36C3d-1 36C3d0 36C3d+1 36C3d+2 36C1f-3 36C1f-2 110 36C1f-1 36C1f0 36C1f+1 36C1f+2 36C1f+3 36C2f-3 36C2f-2 36C2f-1 36C2f0 36C2f+1 111 36C2f+2 36C2f+3 37N1s 37N2s 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74C1f0 74C1f+1 74C1f+2 74C1f+3 74C2f-3 74C2f-2 74C2f-1 74C2f0 74C2f+1 241 74C2f+2 74C2f+3 75O1s 75O2s 75O3s 75O4s 75O5s 75O1pz 75O1py 75O1px 242 75O2pz 75O2py 75O2px 75O3pz 75O3py 75O3px 75O4pz 75O4py 75O4px 75O1d-2 243 75O1d-1 75O1d0 75O1d+1 75O1d+2 75O2d-2 75O2d-1 75O2d0 75O2d+1 75O2d+2 75O3d-2 244 75O3d-1 75O3d0 75O3d+1 75O3d+2 75O1f-3 75O1f-2 75O1f-1 75O1f0 75O1f+1 75O1f+2 245 75O1f+3 75O2f-3 75O2f-2 75O2f-1 75O2f0 75O2f+1 75O2f+2 75O2f+3 76N1s 76N2s 246 76N3s 76N4s 76N5s 76N1pz 76N1py 76N1px 76N2pz 76N2py 76N2px 76N3pz 247 76N3py 76N3px 76N4pz 76N4py 76N4px 76N1d-2 76N1d-1 76N1d0 76N1d+1 76N1d+2 248 76N2d-2 76N2d-1 76N2d0 76N2d+1 76N2d+2 76N3d-2 76N3d-1 76N3d0 76N3d+1 76N3d+2 249 76N1f-3 76N1f-2 76N1f-1 76N1f0 76N1f+1 76N1f+2 76N1f+3 76N2f-3 76N2f-2 76N2f-1 250 76N2f0 76N2f+1 76N2f+2 76N2f+3 77C1s 77C2s 77C3s 77C4s 77C5s 77C1pz 251 77C1py 77C1px 77C2pz 77C2py 77C2px 77C3pz 77C3py 77C3px 77C4pz 77C4py 252 77C4px 77C1d-2 77C1d-1 77C1d0 77C1d+1 77C1d+2 77C2d-2 77C2d-1 77C2d0 77C2d+1 253 77C2d+2 77C3d-2 77C3d-1 77C3d0 77C3d+1 77C3d+2 77C1f-3 77C1f-2 77C1f-1 77C1f0 254 77C1f+1 77C1f+2 77C1f+3 77C2f-3 77C2f-2 77C2f-1 77C2f0 77C2f+1 77C2f+2 77C2f+3 255 78O1s 78O2s 78O3s 78O4s 78O5s 78O1pz 78O1py 78O1px 78O2pz 78O2py 256 78O2px 78O3pz 78O3py 78O3px 78O4pz 78O4py 78O4px 78O1d-2 78O1d-1 78O1d0 257 78O1d+1 78O1d+2 78O2d-2 78O2d-1 78O2d0 78O2d+1 78O2d+2 78O3d-2 78O3d-1 78O3d0 258 78O3d+1 78O3d+2 78O1f-3 78O1f-2 78O1f-1 78O1f0 78O1f+1 78O1f+2 78O1f+3 78O2f-3 259 78O2f-2 78O2f-1 78O2f0 78O2f+1 78O2f+2 78O2f+3 79C1s 79C2s 79C3s 79C4s 260 79C5s 79C1pz 79C1py 79C1px 79C2pz 79C2py 79C2px 79C3pz 79C3py 79C3px 261 79C4pz 79C4py 79C4px 79C1d-2 79C1d-1 79C1d0 79C1d+1 79C1d+2 79C2d-2 79C2d-1 262 79C2d0 79C2d+1 79C2d+2 79C3d-2 79C3d-1 79C3d0 79C3d+1 79C3d+2 79C1f-3 79C1f-2 263 79C1f-1 79C1f0 79C1f+1 79C1f+2 79C1f+3 79C2f-3 79C2f-2 79C2f-1 79C2f0 79C2f+1 264 79C2f+2 79C2f+3 80N1s 80N2s 80N3s 80N4s 80N5s 80N1pz 80N1py 80N1px 265 80N2pz 80N2py 80N2px 80N3pz 80N3py 80N3px 80N4pz 80N4py 80N4px 80N1d-2 266 80N1d-1 80N1d0 80N1d+1 80N1d+2 80N2d-2 80N2d-1 80N2d0 80N2d+1 80N2d+2 80N3d-2 267 80N3d-1 80N3d0 80N3d+1 80N3d+2 80N1f-3 80N1f-2 80N1f-1 80N1f0 80N1f+1 80N1f+2 268 80N1f+3 80N2f-3 80N2f-2 80N2f-1 80N2f0 80N2f+1 80N2f+2 80N2f+3 81C1s 81C2s 269 81C3s 81C4s 81C5s 81C1pz 81C1py 81C1px 81C2pz 81C2py 81C2px 81C3pz 270 81C3py 81C3px 81C4pz 81C4py 81C4px 81C1d-2 81C1d-1 81C1d0 81C1d+1 81C1d+2 271 81C2d-2 81C2d-1 81C2d0 81C2d+1 81C2d+2 81C3d-2 81C3d-1 81C3d0 81C3d+1 81C3d+2 272 81C1f-3 81C1f-2 81C1f-1 81C1f0 81C1f+1 81C1f+2 81C1f+3 81C2f-3 81C2f-2 81C2f-1 273 81C2f0 81C2f+1 81C2f+2 81C2f+3 82C1s 82C2s 82C3s 82C4s 82C5s 82C1pz 274 82C1py 82C1px 82C2pz 82C2py 82C2px 82C3pz 82C3py 82C3px 82C4pz 82C4py 275 82C4px 82C1d-2 82C1d-1 82C1d0 82C1d+1 82C1d+2 82C2d-2 82C2d-1 82C2d0 82C2d+1 276 82C2d+2 82C3d-2 82C3d-1 82C3d0 82C3d+1 82C3d+2 82C1f-3 82C1f-2 82C1f-1 82C1f0 277 82C1f+1 82C1f+2 82C1f+3 82C2f-3 82C2f-2 82C2f-1 82C2f0 82C2f+1 82C2f+2 82C2f+3 278 83C1s 83C2s 83C3s 83C4s 83C5s 83C1pz 83C1py 83C1px 83C2pz 83C2py 279 83C2px 83C3pz 83C3py 83C3px 83C4pz 83C4py 83C4px 83C1d-2 83C1d-1 83C1d0 280 83C1d+1 83C1d+2 83C2d-2 83C2d-1 83C2d0 83C2d+1 83C2d+2 83C3d-2 83C3d-1 83C3d0 281 83C3d+1 83C3d+2 83C1f-3 83C1f-2 83C1f-1 83C1f0 83C1f+1 83C1f+2 83C1f+3 83C2f-3 282 83C2f-2 83C2f-1 83C2f0 83C2f+1 83C2f+2 83C2f+3 84C1s 84C2s 84C3s 84C4s 283 84C5s 84C1pz 84C1py 84C1px 84C2pz 84C2py 84C2px 84C3pz 84C3py 84C3px 284 84C4pz 84C4py 84C4px 84C1d-2 84C1d-1 84C1d0 84C1d+1 84C1d+2 84C2d-2 84C2d-1 285 84C2d0 84C2d+1 84C2d+2 84C3d-2 84C3d-1 84C3d0 84C3d+1 84C3d+2 84C1f-3 84C1f-2 286 84C1f-1 84C1f0 84C1f+1 84C1f+2 84C1f+3 84C2f-3 84C2f-2 84C2f-1 84C2f0 84C2f+1 287 84C2f+2 84C2f+3 85C1s 85C2s 85C3s 85C4s 85C5s 85C1pz 85C1py 85C1px 288 85C2pz 85C2py 85C2px 85C3pz 85C3py 85C3px 85C4pz 85C4py 85C4px 85C1d-2 289 85C1d-1 85C1d0 85C1d+1 85C1d+2 85C2d-2 85C2d-1 85C2d0 85C2d+1 85C2d+2 85C3d-2 290 85C3d-1 85C3d0 85C3d+1 85C3d+2 85C1f-3 85C1f-2 85C1f-1 85C1f0 85C1f+1 85C1f+2 291 85C1f+3 85C2f-3 85C2f-2 85C2f-1 85C2f0 85C2f+1 85C2f+2 85C2f+3 86C1s 86C2s 292 86C3s 86C4s 86C5s 86C1pz 86C1py 86C1px 86C2pz 86C2py 86C2px 86C3pz 293 86C3py 86C3px 86C4pz 86C4py 86C4px 86C1d-2 86C1d-1 86C1d0 86C1d+1 86C1d+2 294 86C2d-2 86C2d-1 86C2d0 86C2d+1 86C2d+2 86C3d-2 86C3d-1 86C3d0 86C3d+1 86C3d+2 295 86C1f-3 86C1f-2 86C1f-1 86C1f0 86C1f+1 86C1f+2 86C1f+3 86C2f-3 86C2f-2 86C2f-1 296 86C2f0 86C2f+1 86C2f+2 86C2f+3 87C1s 87C2s 87C3s 87C4s 87C5s 87C1pz 297 87C1py 87C1px 87C2pz 87C2py 87C2px 87C3pz 87C3py 87C3px 87C4pz 87C4py 298 87C4px 87C1d-2 87C1d-1 87C1d0 87C1d+1 87C1d+2 87C2d-2 87C2d-1 87C2d0 87C2d+1 299 87C2d+2 87C3d-2 87C3d-1 87C3d0 87C3d+1 87C3d+2 87C1f-3 87C1f-2 87C1f-1 87C1f0 300 87C1f+1 87C1f+2 87C1f+3 87C2f-3 87C2f-2 87C2f-1 87C2f0 87C2f+1 87C2f+2 87C2f+3 301 88C1s 88C2s 88C3s 88C4s 88C5s 88C1pz 88C1py 88C1px 88C2pz 88C2py 302 88C2px 88C3pz 88C3py 88C3px 88C4pz 88C4py 88C4px 88C1d-2 88C1d-1 88C1d0 303 88C1d+1 88C1d+2 88C2d-2 88C2d-1 88C2d0 88C2d+1 88C2d+2 88C3d-2 88C3d-1 88C3d0 304 88C3d+1 88C3d+2 88C1f-3 88C1f-2 88C1f-1 88C1f0 88C1f+1 88C1f+2 88C1f+3 88C2f-3 305 88C2f-2 88C2f-1 88C2f0 88C2f+1 88C2f+2 88C2f+3 89N1s 89N2s 89N3s 89N4s 306 89N5s 89N1pz 89N1py 89N1px 89N2pz 89N2py 89N2px 89N3pz 89N3py 89N3px 307 89N4pz 89N4py 89N4px 89N1d-2 89N1d-1 89N1d0 89N1d+1 89N1d+2 89N2d-2 89N2d-1 308 89N2d0 89N2d+1 89N2d+2 89N3d-2 89N3d-1 89N3d0 89N3d+1 89N3d+2 89N1f-3 89N1f-2 309 89N1f-1 89N1f0 89N1f+1 89N1f+2 89N1f+3 89N2f-3 89N2f-2 89N2f-1 89N2f0 89N2f+1 310 89N2f+2 89N2f+3 90C1s 90C2s 90C3s 90C4s 90C5s 90C1pz 90C1py 90C1px 311 90C2pz 90C2py 90C2px 90C3pz 90C3py 90C3px 90C4pz 90C4py 90C4px 90C1d-2 312 90C1d-1 90C1d0 90C1d+1 90C1d+2 90C2d-2 90C2d-1 90C2d0 90C2d+1 90C2d+2 90C3d-2 313 90C3d-1 90C3d0 90C3d+1 90C3d+2 90C1f-3 90C1f-2 90C1f-1 90C1f0 90C1f+1 90C1f+2 314 90C1f+3 90C2f-3 90C2f-2 90C2f-1 90C2f0 90C2f+1 90C2f+2 90C2f+3 91C1s 91C2s 315 91C3s 91C4s 91C5s 91C1pz 91C1py 91C1px 91C2pz 91C2py 91C2px 91C3pz 316 91C3py 91C3px 91C4pz 91C4py 91C4px 91C1d-2 91C1d-1 91C1d0 91C1d+1 91C1d+2 317 91C2d-2 91C2d-1 91C2d0 91C2d+1 91C2d+2 91C3d-2 91C3d-1 91C3d0 91C3d+1 91C3d+2 318 91C1f-3 91C1f-2 91C1f-1 91C1f0 91C1f+1 91C1f+2 91C1f+3 91C2f-3 91C2f-2 91C2f-1 319 91C2f0 91C2f+1 91C2f+2 91C2f+3 92H1s 92H2s 92H3s 92H1pz 92H1py 92H1px 320 92H2pz 92H2py 92H2px 92H1d-2 92H1d-1 92H1d0 92H1d+1 92H1d+2 93H1s 93H2s 321 93H3s 93H1pz 93H1py 93H1px 93H2pz 93H2py 93H2px 93H1d-2 93H1d-1 93H1d0 322 93H1d+1 93H1d+2 94H1s 94H2s 94H3s 94H1pz 94H1py 94H1px 94H2pz 94H2py 323 94H2px 94H1d-2 94H1d-1 94H1d0 94H1d+1 94H1d+2 95H1s 95H2s 95H3s 95H1pz 324 95H1py 95H1px 95H2pz 95H2py 95H2px 95H1d-2 95H1d-1 95H1d0 95H1d+1 95H1d+2 325 96H1s 96H2s 96H3s 96H1pz 96H1py 96H1px 96H2pz 96H2py 96H2px 96H1d-2 326 96H1d-1 96H1d0 96H1d+1 96H1d+2 97H1s 97H2s 97H3s 97H1pz 97H1py 97H1px 327 97H2pz 97H2py 97H2px 97H1d-2 97H1d-1 97H1d0 97H1d+1 97H1d+2 98H1s 98H2s 328 98H3s 98H1pz 98H1py 98H1px 98H2pz 98H2py 98H2px 98H1d-2 98H1d-1 98H1d0 329 98H1d+1 98H1d+2 99H1s 99H2s 99H3s 99H1pz 99H1py 99H1px 99H2pz 99H2py 330 99H2px 99H1d-2 99H1d-1 99H1d0 99H1d+1 99H1d+2 100H1s 100H2s 100H3s 100H1pz 331 100H1py 100H1px 100H2pz 100H2py 100H2px 100H1d-2 100H1d-1 100H1d0 100H1d+1 100H1d+2 332 101H1s 101H2s 101H3s 101H1pz 101H1py 101H1px 101H2pz 101H2py 101H2px 101H1d-2 333 101H1d-1 101H1d0 101H1d+1 101H1d+2 102H1s 102H2s 102H3s 102H1pz 102H1py 102H1px 334 102H2pz 102H2py 102H2px 102H1d-2 102H1d-1 102H1d0 102H1d+1 102H1d+2 103H1s 103H2s 335 103H3s 103H1pz 103H1py 103H1px 103H2pz 103H2py 103H2px 103H1d-2 103H1d-1 103H1d0 336 103H1d+1 103H1d+2 104H1s 104H2s 104H3s 104H1pz 104H1py 104H1px 104H2pz 104H2py 337 104H2px 104H1d-2 104H1d-1 104H1d0 104H1d+1 104H1d+2 105H1s 105H2s 105H3s 105H1pz 338 105H1py 105H1px 105H2pz 105H2py 105H2px 105H1d-2 105H1d-1 105H1d0 105H1d+1 105H1d+2 339 106H1s 106H2s 106H3s 106H1pz 106H1py 106H1px 106H2pz 106H2py 106H2px 106H1d-2 340 106H1d-1 106H1d0 106H1d+1 106H1d+2 107H1s 107H2s 107H3s 107H1pz 107H1py 107H1px 341 107H2pz 107H2py 107H2px 107H1d-2 107H1d-1 107H1d0 107H1d+1 107H1d+2 108H1s 108H2s 342 108H3s 108H1pz 108H1py 108H1px 108H2pz 108H2py 108H2px 108H1d-2 108H1d-1 108H1d0 343 108H1d+1 108H1d+2 109H1s 109H2s 109H3s 109H1pz 109H1py 109H1px 109H2pz 109H2py 344 109H2px 109H1d-2 109H1d-1 109H1d0 109H1d+1 109H1d+2 Maximum number of basis functions per shell: 15 Total number of basis functions: 3446 Fitting basis set for the SCF calculation: 1 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 2 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 3 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 4 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 5 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 6 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 7 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 8 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 9 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 10 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 11 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 12 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 13 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 14 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 15 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 16 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 17 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 18 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 19 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 20 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 21 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 22 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 23 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 24 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 25 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 26 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 27 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 28 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 29 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 30 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 31 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 32 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 33 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 34 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 35 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 36 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 37 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 38 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 39 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 40 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 41 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 42 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 43 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 44 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 45 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 46 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 47 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 48 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 49 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 50 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 51 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 52 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 53 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 54 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 55 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 56 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 57 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 58 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 59 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 60 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 61 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 62 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 63 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 64 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 65 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 66 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 67 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 68 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 69 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 70 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 71 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 72 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 73 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 74 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 75 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 76 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 77 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 78 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 79 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 80 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 81 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 82 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 83 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 84 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 85 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 86 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 87 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 88 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 89 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 90 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 91 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 92 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 93 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 94 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 95 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 96 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 97 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 98 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 99 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 100 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 101 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 102 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 103 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 104 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 105 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 106 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 107 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 108 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 109 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1C1s 1C2s 1C3s 1C4s 1C5s 1C6s 1C7s 1C8s 1C9s 1C10s 1 1C11s 1C1pz 1C1py 1C1px 1C2pz 1C2py 1C2px 1C3pz 1C3py 1C3px 2 1C4pz 1C4py 1C4px 1C5pz 1C5py 1C5px 1C6pz 1C6py 1C6px 1C7pz 3 1C7py 1C7px 1C8pz 1C8py 1C8px 1C1d-2 1C1d-1 1C1d0 1C1d+1 1C1d+2 4 1C2d-2 1C2d-1 1C2d0 1C2d+1 1C2d+2 1C3d-2 1C3d-1 1C3d0 1C3d+1 1C3d+2 5 1C4d-2 1C4d-1 1C4d0 1C4d+1 1C4d+2 1C5d-2 1C5d-1 1C5d0 1C5d+1 1C5d+2 6 1C6d-2 1C6d-1 1C6d0 1C6d+1 1C6d+2 1C1f-3 1C1f-2 1C1f-1 1C1f0 1C1f+1 7 1C1f+2 1C1f+3 1C2f-3 1C2f-2 1C2f-1 1C2f0 1C2f+1 1C2f+2 1C2f+3 1C3f-3 8 1C3f-2 1C3f-1 1C3f0 1C3f+1 1C3f+2 1C3f+3 1C1g-4 1C1g-3 1C1g-2 1C1g-1 9 1C1g0 1C1g+1 1C1g+2 1C1g+3 1C1g+4 1C2g-4 1C2g-3 1C2g-2 1C2g-1 1C2g0 10 1C2g+1 1C2g+2 1C2g+3 1C2g+4 2H1s 2H2s 2H3s 2H4s 2H1pz 2H1py 11 2H1px 2H2pz 2H2py 2H2px 2H3pz 2H3py 2H3px 2H1d-2 2H1d-1 2H1d0 12 2H1d+1 2H1d+2 2H2d-2 2H2d-1 2H2d0 2H2d+1 2H2d+2 2H1f-3 2H1f-2 2H1f-1 13 2H1f0 2H1f+1 2H1f+2 2H1f+3 3H1s 3H2s 3H3s 3H4s 3H1pz 3H1py 14 3H1px 3H2pz 3H2py 3H2px 3H3pz 3H3py 3H3px 3H1d-2 3H1d-1 3H1d0 15 3H1d+1 3H1d+2 3H2d-2 3H2d-1 3H2d0 3H2d+1 3H2d+2 3H1f-3 3H1f-2 3H1f-1 16 3H1f0 3H1f+1 3H1f+2 3H1f+3 4C1s 4C2s 4C3s 4C4s 4C5s 4C6s 17 4C7s 4C8s 4C9s 4C10s 4C11s 4C1pz 4C1py 4C1px 4C2pz 4C2py 18 4C2px 4C3pz 4C3py 4C3px 4C4pz 4C4py 4C4px 4C5pz 4C5py 4C5px 19 4C6pz 4C6py 4C6px 4C7pz 4C7py 4C7px 4C8pz 4C8py 4C8px 4C1d-2 20 4C1d-1 4C1d0 4C1d+1 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 4C2d+2 4C3d-2 21 4C3d-1 4C3d0 4C3d+1 4C3d+2 4C4d-2 4C4d-1 4C4d0 4C4d+1 4C4d+2 4C5d-2 22 4C5d-1 4C5d0 4C5d+1 4C5d+2 4C6d-2 4C6d-1 4C6d0 4C6d+1 4C6d+2 4C1f-3 23 4C1f-2 4C1f-1 4C1f0 4C1f+1 4C1f+2 4C1f+3 4C2f-3 4C2f-2 4C2f-1 4C2f0 24 4C2f+1 4C2f+2 4C2f+3 4C3f-3 4C3f-2 4C3f-1 4C3f0 4C3f+1 4C3f+2 4C3f+3 25 4C1g-4 4C1g-3 4C1g-2 4C1g-1 4C1g0 4C1g+1 4C1g+2 4C1g+3 4C1g+4 4C2g-4 26 4C2g-3 4C2g-2 4C2g-1 4C2g0 4C2g+1 4C2g+2 4C2g+3 4C2g+4 5C1s 5C2s 27 5C3s 5C4s 5C5s 5C6s 5C7s 5C8s 5C9s 5C10s 5C11s 5C1pz 28 5C1py 5C1px 5C2pz 5C2py 5C2px 5C3pz 5C3py 5C3px 5C4pz 5C4py 29 5C4px 5C5pz 5C5py 5C5px 5C6pz 5C6py 5C6px 5C7pz 5C7py 5C7px 30 5C8pz 5C8py 5C8px 5C1d-2 5C1d-1 5C1d0 5C1d+1 5C1d+2 5C2d-2 5C2d-1 31 5C2d0 5C2d+1 5C2d+2 5C3d-2 5C3d-1 5C3d0 5C3d+1 5C3d+2 5C4d-2 5C4d-1 32 5C4d0 5C4d+1 5C4d+2 5C5d-2 5C5d-1 5C5d0 5C5d+1 5C5d+2 5C6d-2 5C6d-1 33 5C6d0 5C6d+1 5C6d+2 5C1f-3 5C1f-2 5C1f-1 5C1f0 5C1f+1 5C1f+2 5C1f+3 34 5C2f-3 5C2f-2 5C2f-1 5C2f0 5C2f+1 5C2f+2 5C2f+3 5C3f-3 5C3f-2 5C3f-1 35 5C3f0 5C3f+1 5C3f+2 5C3f+3 5C1g-4 5C1g-3 5C1g-2 5C1g-1 5C1g0 5C1g+1 36 5C1g+2 5C1g+3 5C1g+4 5C2g-4 5C2g-3 5C2g-2 5C2g-1 5C2g0 5C2g+1 5C2g+2 37 5C2g+3 5C2g+4 6H1s 6H2s 6H3s 6H4s 6H1pz 6H1py 6H1px 6H2pz 38 6H2py 6H2px 6H3pz 6H3py 6H3px 6H1d-2 6H1d-1 6H1d0 6H1d+1 6H1d+2 39 6H2d-2 6H2d-1 6H2d0 6H2d+1 6H2d+2 6H1f-3 6H1f-2 6H1f-1 6H1f0 6H1f+1 40 6H1f+2 6H1f+3 7C1s 7C2s 7C3s 7C4s 7C5s 7C6s 7C7s 7C8s 41 7C9s 7C10s 7C11s 7C1pz 7C1py 7C1px 7C2pz 7C2py 7C2px 7C3pz 42 7C3py 7C3px 7C4pz 7C4py 7C4px 7C5pz 7C5py 7C5px 7C6pz 7C6py 43 7C6px 7C7pz 7C7py 7C7px 7C8pz 7C8py 7C8px 7C1d-2 7C1d-1 7C1d0 44 7C1d+1 7C1d+2 7C2d-2 7C2d-1 7C2d0 7C2d+1 7C2d+2 7C3d-2 7C3d-1 7C3d0 45 7C3d+1 7C3d+2 7C4d-2 7C4d-1 7C4d0 7C4d+1 7C4d+2 7C5d-2 7C5d-1 7C5d0 46 7C5d+1 7C5d+2 7C6d-2 7C6d-1 7C6d0 7C6d+1 7C6d+2 7C1f-3 7C1f-2 7C1f-1 47 7C1f0 7C1f+1 7C1f+2 7C1f+3 7C2f-3 7C2f-2 7C2f-1 7C2f0 7C2f+1 7C2f+2 48 7C2f+3 7C3f-3 7C3f-2 7C3f-1 7C3f0 7C3f+1 7C3f+2 7C3f+3 7C1g-4 7C1g-3 49 7C1g-2 7C1g-1 7C1g0 7C1g+1 7C1g+2 7C1g+3 7C1g+4 7C2g-4 7C2g-3 7C2g-2 50 7C2g-1 7C2g0 7C2g+1 7C2g+2 7C2g+3 7C2g+4 8H1s 8H2s 8H3s 8H4s 51 8H1pz 8H1py 8H1px 8H2pz 8H2py 8H2px 8H3pz 8H3py 8H3px 8H1d-2 52 8H1d-1 8H1d0 8H1d+1 8H1d+2 8H2d-2 8H2d-1 8H2d0 8H2d+1 8H2d+2 8H1f-3 53 8H1f-2 8H1f-1 8H1f0 8H1f+1 8H1f+2 8H1f+3 9C1s 9C2s 9C3s 9C4s 54 9C5s 9C6s 9C7s 9C8s 9C9s 9C10s 9C11s 9C1pz 9C1py 9C1px 55 9C2pz 9C2py 9C2px 9C3pz 9C3py 9C3px 9C4pz 9C4py 9C4px 9C5pz 56 9C5py 9C5px 9C6pz 9C6py 9C6px 9C7pz 9C7py 9C7px 9C8pz 9C8py 57 9C8px 9C1d-2 9C1d-1 9C1d0 9C1d+1 9C1d+2 9C2d-2 9C2d-1 9C2d0 9C2d+1 58 9C2d+2 9C3d-2 9C3d-1 9C3d0 9C3d+1 9C3d+2 9C4d-2 9C4d-1 9C4d0 9C4d+1 59 9C4d+2 9C5d-2 9C5d-1 9C5d0 9C5d+1 9C5d+2 9C6d-2 9C6d-1 9C6d0 9C6d+1 60 9C6d+2 9C1f-3 9C1f-2 9C1f-1 9C1f0 9C1f+1 9C1f+2 9C1f+3 9C2f-3 9C2f-2 61 9C2f-1 9C2f0 9C2f+1 9C2f+2 9C2f+3 9C3f-3 9C3f-2 9C3f-1 9C3f0 9C3f+1 62 9C3f+2 9C3f+3 9C1g-4 9C1g-3 9C1g-2 9C1g-1 9C1g0 9C1g+1 9C1g+2 9C1g+3 63 9C1g+4 9C2g-4 9C2g-3 9C2g-2 9C2g-1 9C2g0 9C2g+1 9C2g+2 9C2g+3 9C2g+4 64 10O1s 10O2s 10O3s 10O4s 10O5s 10O6s 10O7s 10O8s 10O9s 10O10s 65 10O11s 10O1pz 10O1py 10O1px 10O2pz 10O2py 10O2px 10O3pz 10O3py 10O3px 66 10O4pz 10O4py 10O4px 10O5pz 10O5py 10O5px 10O6pz 10O6py 10O6px 10O7pz 67 10O7py 10O7px 10O8pz 10O8py 10O8px 10O1d-2 10O1d-1 10O1d0 10O1d+1 10O1d+2 68 10O2d-2 10O2d-1 10O2d0 10O2d+1 10O2d+2 10O3d-2 10O3d-1 10O3d0 10O3d+1 10O3d+2 69 10O4d-2 10O4d-1 10O4d0 10O4d+1 10O4d+2 10O5d-2 10O5d-1 10O5d0 10O5d+1 10O5d+2 70 10O6d-2 10O6d-1 10O6d0 10O6d+1 10O6d+2 10O1f-3 10O1f-2 10O1f-1 10O1f0 10O1f+1 71 10O1f+2 10O1f+3 10O2f-3 10O2f-2 10O2f-1 10O2f0 10O2f+1 10O2f+2 10O2f+3 10O3f-3 72 10O3f-2 10O3f-1 10O3f0 10O3f+1 10O3f+2 10O3f+3 10O1g-4 10O1g-3 10O1g-2 10O1g-1 73 10O1g0 10O1g+1 10O1g+2 10O1g+3 10O1g+4 10O2g-4 10O2g-3 10O2g-2 10O2g-1 10O2g0 74 10O2g+1 10O2g+2 10O2g+3 10O2g+4 11H1s 11H2s 11H3s 11H4s 11H1pz 11H1py 75 11H1px 11H2pz 11H2py 11H2px 11H3pz 11H3py 11H3px 11H1d-2 11H1d-1 11H1d0 76 11H1d+1 11H1d+2 11H2d-2 11H2d-1 11H2d0 11H2d+1 11H2d+2 11H1f-3 11H1f-2 11H1f-1 77 11H1f0 11H1f+1 11H1f+2 11H1f+3 12C1s 12C2s 12C3s 12C4s 12C5s 12C6s 78 12C7s 12C8s 12C9s 12C10s 12C11s 12C1pz 12C1py 12C1px 12C2pz 12C2py 79 12C2px 12C3pz 12C3py 12C3px 12C4pz 12C4py 12C4px 12C5pz 12C5py 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90C6d0 90C6d+1 90C6d+2 90C1f-3 90C1f-2 90C1f-1 703 90C1f0 90C1f+1 90C1f+2 90C1f+3 90C2f-3 90C2f-2 90C2f-1 90C2f0 90C2f+1 90C2f+2 704 90C2f+3 90C3f-3 90C3f-2 90C3f-1 90C3f0 90C3f+1 90C3f+2 90C3f+3 90C1g-4 90C1g-3 705 90C1g-2 90C1g-1 90C1g0 90C1g+1 90C1g+2 90C1g+3 90C1g+4 90C2g-4 90C2g-3 90C2g-2 706 90C2g-1 90C2g0 90C2g+1 90C2g+2 90C2g+3 90C2g+4 91C1s 91C2s 91C3s 91C4s 707 91C5s 91C6s 91C7s 91C8s 91C9s 91C10s 91C11s 91C1pz 91C1py 91C1px 708 91C2pz 91C2py 91C2px 91C3pz 91C3py 91C3px 91C4pz 91C4py 91C4px 91C5pz 709 91C5py 91C5px 91C6pz 91C6py 91C6px 91C7pz 91C7py 91C7px 91C8pz 91C8py 710 91C8px 91C1d-2 91C1d-1 91C1d0 91C1d+1 91C1d+2 91C2d-2 91C2d-1 91C2d0 91C2d+1 711 91C2d+2 91C3d-2 91C3d-1 91C3d0 91C3d+1 91C3d+2 91C4d-2 91C4d-1 91C4d0 91C4d+1 712 91C4d+2 91C5d-2 91C5d-1 91C5d0 91C5d+1 91C5d+2 91C6d-2 91C6d-1 91C6d0 91C6d+1 713 91C6d+2 91C1f-3 91C1f-2 91C1f-1 91C1f0 91C1f+1 91C1f+2 91C1f+3 91C2f-3 91C2f-2 714 91C2f-1 91C2f0 91C2f+1 91C2f+2 91C2f+3 91C3f-3 91C3f-2 91C3f-1 91C3f0 91C3f+1 715 91C3f+2 91C3f+3 91C1g-4 91C1g-3 91C1g-2 91C1g-1 91C1g0 91C1g+1 91C1g+2 91C1g+3 716 91C1g+4 91C2g-4 91C2g-3 91C2g-2 91C2g-1 91C2g0 91C2g+1 91C2g+2 91C2g+3 91C2g+4 717 92H1s 92H2s 92H3s 92H4s 92H1pz 92H1py 92H1px 92H2pz 92H2py 92H2px 718 92H3pz 92H3py 92H3px 92H1d-2 92H1d-1 92H1d0 92H1d+1 92H1d+2 92H2d-2 92H2d-1 719 92H2d0 92H2d+1 92H2d+2 92H1f-3 92H1f-2 92H1f-1 92H1f0 92H1f+1 92H1f+2 92H1f+3 720 93H1s 93H2s 93H3s 93H4s 93H1pz 93H1py 93H1px 93H2pz 93H2py 93H2px 721 93H3pz 93H3py 93H3px 93H1d-2 93H1d-1 93H1d0 93H1d+1 93H1d+2 93H2d-2 93H2d-1 722 93H2d0 93H2d+1 93H2d+2 93H1f-3 93H1f-2 93H1f-1 93H1f0 93H1f+1 93H1f+2 93H1f+3 723 94H1s 94H2s 94H3s 94H4s 94H1pz 94H1py 94H1px 94H2pz 94H2py 94H2px 724 94H3pz 94H3py 94H3px 94H1d-2 94H1d-1 94H1d0 94H1d+1 94H1d+2 94H2d-2 94H2d-1 725 94H2d0 94H2d+1 94H2d+2 94H1f-3 94H1f-2 94H1f-1 94H1f0 94H1f+1 94H1f+2 94H1f+3 726 95H1s 95H2s 95H3s 95H4s 95H1pz 95H1py 95H1px 95H2pz 95H2py 95H2px 727 95H3pz 95H3py 95H3px 95H1d-2 95H1d-1 95H1d0 95H1d+1 95H1d+2 95H2d-2 95H2d-1 728 95H2d0 95H2d+1 95H2d+2 95H1f-3 95H1f-2 95H1f-1 95H1f0 95H1f+1 95H1f+2 95H1f+3 729 96H1s 96H2s 96H3s 96H4s 96H1pz 96H1py 96H1px 96H2pz 96H2py 96H2px 730 96H3pz 96H3py 96H3px 96H1d-2 96H1d-1 96H1d0 96H1d+1 96H1d+2 96H2d-2 96H2d-1 731 96H2d0 96H2d+1 96H2d+2 96H1f-3 96H1f-2 96H1f-1 96H1f0 96H1f+1 96H1f+2 96H1f+3 732 97H1s 97H2s 97H3s 97H4s 97H1pz 97H1py 97H1px 97H2pz 97H2py 97H2px 733 97H3pz 97H3py 97H3px 97H1d-2 97H1d-1 97H1d0 97H1d+1 97H1d+2 97H2d-2 97H2d-1 734 97H2d0 97H2d+1 97H2d+2 97H1f-3 97H1f-2 97H1f-1 97H1f0 97H1f+1 97H1f+2 97H1f+3 735 98H1s 98H2s 98H3s 98H4s 98H1pz 98H1py 98H1px 98H2pz 98H2py 98H2px 736 98H3pz 98H3py 98H3px 98H1d-2 98H1d-1 98H1d0 98H1d+1 98H1d+2 98H2d-2 98H2d-1 737 98H2d0 98H2d+1 98H2d+2 98H1f-3 98H1f-2 98H1f-1 98H1f0 98H1f+1 98H1f+2 98H1f+3 738 99H1s 99H2s 99H3s 99H4s 99H1pz 99H1py 99H1px 99H2pz 99H2py 99H2px 739 99H3pz 99H3py 99H3px 99H1d-2 99H1d-1 99H1d0 99H1d+1 99H1d+2 99H2d-2 99H2d-1 740 99H2d0 99H2d+1 99H2d+2 99H1f-3 99H1f-2 99H1f-1 99H1f0 99H1f+1 99H1f+2 99H1f+3 741 100H1s 100H2s 100H3s 100H4s 100H1pz 100H1py 100H1px 100H2pz 100H2py 100H2px 742 100H3pz 100H3py 100H3px 100H1d-2 100H1d-1 100H1d0 100H1d+1 100H1d+2 100H2d-2 100H2d-1 743 100H2d0 100H2d+1 100H2d+2 100H1f-3 100H1f-2 100H1f-1 100H1f0 100H1f+1 100H1f+2 100H1f+3 744 101H1s 101H2s 101H3s 101H4s 101H1pz 101H1py 101H1px 101H2pz 101H2py 101H2px 745 101H3pz 101H3py 101H3px 101H1d-2 101H1d-1 101H1d0 101H1d+1 101H1d+2 101H2d-2 101H2d-1 746 101H2d0 101H2d+1 101H2d+2 101H1f-3 101H1f-2 101H1f-1 101H1f0 101H1f+1 101H1f+2 101H1f+3 747 102H1s 102H2s 102H3s 102H4s 102H1pz 102H1py 102H1px 102H2pz 102H2py 102H2px 748 102H3pz 102H3py 102H3px 102H1d-2 102H1d-1 102H1d0 102H1d+1 102H1d+2 102H2d-2 102H2d-1 749 102H2d0 102H2d+1 102H2d+2 102H1f-3 102H1f-2 102H1f-1 102H1f0 102H1f+1 102H1f+2 102H1f+3 750 103H1s 103H2s 103H3s 103H4s 103H1pz 103H1py 103H1px 103H2pz 103H2py 103H2px 751 103H3pz 103H3py 103H3px 103H1d-2 103H1d-1 103H1d0 103H1d+1 103H1d+2 103H2d-2 103H2d-1 752 103H2d0 103H2d+1 103H2d+2 103H1f-3 103H1f-2 103H1f-1 103H1f0 103H1f+1 103H1f+2 103H1f+3 753 104H1s 104H2s 104H3s 104H4s 104H1pz 104H1py 104H1px 104H2pz 104H2py 104H2px 754 104H3pz 104H3py 104H3px 104H1d-2 104H1d-1 104H1d0 104H1d+1 104H1d+2 104H2d-2 104H2d-1 755 104H2d0 104H2d+1 104H2d+2 104H1f-3 104H1f-2 104H1f-1 104H1f0 104H1f+1 104H1f+2 104H1f+3 756 105H1s 105H2s 105H3s 105H4s 105H1pz 105H1py 105H1px 105H2pz 105H2py 105H2px 757 105H3pz 105H3py 105H3px 105H1d-2 105H1d-1 105H1d0 105H1d+1 105H1d+2 105H2d-2 105H2d-1 758 105H2d0 105H2d+1 105H2d+2 105H1f-3 105H1f-2 105H1f-1 105H1f0 105H1f+1 105H1f+2 105H1f+3 759 106H1s 106H2s 106H3s 106H4s 106H1pz 106H1py 106H1px 106H2pz 106H2py 106H2px 760 106H3pz 106H3py 106H3px 106H1d-2 106H1d-1 106H1d0 106H1d+1 106H1d+2 106H2d-2 106H2d-1 761 106H2d0 106H2d+1 106H2d+2 106H1f-3 106H1f-2 106H1f-1 106H1f0 106H1f+1 106H1f+2 106H1f+3 762 107H1s 107H2s 107H3s 107H4s 107H1pz 107H1py 107H1px 107H2pz 107H2py 107H2px 763 107H3pz 107H3py 107H3px 107H1d-2 107H1d-1 107H1d0 107H1d+1 107H1d+2 107H2d-2 107H2d-1 764 107H2d0 107H2d+1 107H2d+2 107H1f-3 107H1f-2 107H1f-1 107H1f0 107H1f+1 107H1f+2 107H1f+3 765 108H1s 108H2s 108H3s 108H4s 108H1pz 108H1py 108H1px 108H2pz 108H2py 108H2px 766 108H3pz 108H3py 108H3px 108H1d-2 108H1d-1 108H1d0 108H1d+1 108H1d+2 108H2d-2 108H2d-1 767 108H2d0 108H2d+1 108H2d+2 108H1f-3 108H1f-2 108H1f-1 108H1f0 108H1f+1 108H1f+2 108H1f+3 768 109H1s 109H2s 109H3s 109H4s 109H1pz 109H1py 109H1px 109H2pz 109H2py 109H2px 769 109H3pz 109H3py 109H3px 109H1d-2 109H1d-1 109H1d0 109H1d+1 109H1d+2 109H2d-2 109H2d-1 770 109H2d0 109H2d+1 109H2d+2 109H1f-3 109H1f-2 109H1f-1 109H1f0 109H1f+1 109H1f+2 109H1f+3 Maximum number of basis functions per shell: 30 Total number of basis functions: 7710 Fitting basis set for the correlation calculation: 1 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 2 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 3 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 4 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 5 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 6 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 7 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 8 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 9 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 10 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 11 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 12 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 13 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 14 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 15 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 16 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 17 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 18 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 19 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 20 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 21 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 22 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 23 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 24 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 25 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 26 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 27 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 28 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 29 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 30 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 31 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 32 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 33 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 34 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 35 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 36 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 37 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 38 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 39 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 40 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 41 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 42 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 43 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 44 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 45 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 46 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 47 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 48 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 49 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 50 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 51 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 52 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 53 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 54 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 55 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 56 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 57 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 58 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 59 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 60 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 61 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 62 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 63 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 64 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 65 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 66 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 67 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 68 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 69 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 70 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 71 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 72 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 73 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 74 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 75 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 76 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 77 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 78 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 79 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 80 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 81 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 82 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 83 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 84 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 85 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 86 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 87 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 88 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 89 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 90 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 91 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 92 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 93 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 94 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 95 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 96 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 97 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 98 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 99 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 100 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 101 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 102 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 103 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 104 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 105 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 106 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 107 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 108 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 109 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1C1s 1C2s 1C3s 1C4s 1C5s 1C6s 1C7s 1C8s 1C9s 1C1pz 1 1C1py 1C1px 1C2pz 1C2py 1C2px 1C3pz 1C3py 1C3px 1C4pz 1C4py 2 1C4px 1C5pz 1C5py 1C5px 1C6pz 1C6py 1C6px 1C7pz 1C7py 1C7px 3 1C1d-2 1C1d-1 1C1d0 1C1d+1 1C1d+2 1C2d-2 1C2d-1 1C2d0 1C2d+1 1C2d+2 4 1C3d-2 1C3d-1 1C3d0 1C3d+1 1C3d+2 1C4d-2 1C4d-1 1C4d0 1C4d+1 1C4d+2 5 1C5d-2 1C5d-1 1C5d0 1C5d+1 1C5d+2 1C6d-2 1C6d-1 1C6d0 1C6d+1 1C6d+2 6 1C1f-3 1C1f-2 1C1f-1 1C1f0 1C1f+1 1C1f+2 1C1f+3 1C2f-3 1C2f-2 1C2f-1 7 1C2f0 1C2f+1 1C2f+2 1C2f+3 1C3f-3 1C3f-2 1C3f-1 1C3f0 1C3f+1 1C3f+2 8 1C3f+3 1C4f-3 1C4f-2 1C4f-1 1C4f0 1C4f+1 1C4f+2 1C4f+3 1C1g-4 1C1g-3 9 1C1g-2 1C1g-1 1C1g0 1C1g+1 1C1g+2 1C1g+3 1C1g+4 1C2g-4 1C2g-3 1C2g-2 10 1C2g-1 1C2g0 1C2g+1 1C2g+2 1C2g+3 1C2g+4 2H1s 2H2s 2H3s 2H4s 11 2H1pz 2H1py 2H1px 2H2pz 2H2py 2H2px 2H3pz 2H3py 2H3px 2H1d-2 12 2H1d-1 2H1d0 2H1d+1 2H1d+2 2H2d-2 2H2d-1 2H2d0 2H2d+1 2H2d+2 2H1f-3 13 2H1f-2 2H1f-1 2H1f0 2H1f+1 2H1f+2 2H1f+3 3H1s 3H2s 3H3s 3H4s 14 3H1pz 3H1py 3H1px 3H2pz 3H2py 3H2px 3H3pz 3H3py 3H3px 3H1d-2 15 3H1d-1 3H1d0 3H1d+1 3H1d+2 3H2d-2 3H2d-1 3H2d0 3H2d+1 3H2d+2 3H1f-3 16 3H1f-2 3H1f-1 3H1f0 3H1f+1 3H1f+2 3H1f+3 4C1s 4C2s 4C3s 4C4s 17 4C5s 4C6s 4C7s 4C8s 4C9s 4C1pz 4C1py 4C1px 4C2pz 4C2py 18 4C2px 4C3pz 4C3py 4C3px 4C4pz 4C4py 4C4px 4C5pz 4C5py 4C5px 19 4C6pz 4C6py 4C6px 4C7pz 4C7py 4C7px 4C1d-2 4C1d-1 4C1d0 4C1d+1 20 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 4C2d+2 4C3d-2 4C3d-1 4C3d0 4C3d+1 21 4C3d+2 4C4d-2 4C4d-1 4C4d0 4C4d+1 4C4d+2 4C5d-2 4C5d-1 4C5d0 4C5d+1 22 4C5d+2 4C6d-2 4C6d-1 4C6d0 4C6d+1 4C6d+2 4C1f-3 4C1f-2 4C1f-1 4C1f0 23 4C1f+1 4C1f+2 4C1f+3 4C2f-3 4C2f-2 4C2f-1 4C2f0 4C2f+1 4C2f+2 4C2f+3 24 4C3f-3 4C3f-2 4C3f-1 4C3f0 4C3f+1 4C3f+2 4C3f+3 4C4f-3 4C4f-2 4C4f-1 25 4C4f0 4C4f+1 4C4f+2 4C4f+3 4C1g-4 4C1g-3 4C1g-2 4C1g-1 4C1g0 4C1g+1 26 4C1g+2 4C1g+3 4C1g+4 4C2g-4 4C2g-3 4C2g-2 4C2g-1 4C2g0 4C2g+1 4C2g+2 27 4C2g+3 4C2g+4 5C1s 5C2s 5C3s 5C4s 5C5s 5C6s 5C7s 5C8s 28 5C9s 5C1pz 5C1py 5C1px 5C2pz 5C2py 5C2px 5C3pz 5C3py 5C3px 29 5C4pz 5C4py 5C4px 5C5pz 5C5py 5C5px 5C6pz 5C6py 5C6px 5C7pz 30 5C7py 5C7px 5C1d-2 5C1d-1 5C1d0 5C1d+1 5C1d+2 5C2d-2 5C2d-1 5C2d0 31 5C2d+1 5C2d+2 5C3d-2 5C3d-1 5C3d0 5C3d+1 5C3d+2 5C4d-2 5C4d-1 5C4d0 32 5C4d+1 5C4d+2 5C5d-2 5C5d-1 5C5d0 5C5d+1 5C5d+2 5C6d-2 5C6d-1 5C6d0 33 5C6d+1 5C6d+2 5C1f-3 5C1f-2 5C1f-1 5C1f0 5C1f+1 5C1f+2 5C1f+3 5C2f-3 34 5C2f-2 5C2f-1 5C2f0 5C2f+1 5C2f+2 5C2f+3 5C3f-3 5C3f-2 5C3f-1 5C3f0 35 5C3f+1 5C3f+2 5C3f+3 5C4f-3 5C4f-2 5C4f-1 5C4f0 5C4f+1 5C4f+2 5C4f+3 36 5C1g-4 5C1g-3 5C1g-2 5C1g-1 5C1g0 5C1g+1 5C1g+2 5C1g+3 5C1g+4 5C2g-4 37 5C2g-3 5C2g-2 5C2g-1 5C2g0 5C2g+1 5C2g+2 5C2g+3 5C2g+4 6H1s 6H2s 38 6H3s 6H4s 6H1pz 6H1py 6H1px 6H2pz 6H2py 6H2px 6H3pz 6H3py 39 6H3px 6H1d-2 6H1d-1 6H1d0 6H1d+1 6H1d+2 6H2d-2 6H2d-1 6H2d0 6H2d+1 40 6H2d+2 6H1f-3 6H1f-2 6H1f-1 6H1f0 6H1f+1 6H1f+2 6H1f+3 7C1s 7C2s 41 7C3s 7C4s 7C5s 7C6s 7C7s 7C8s 7C9s 7C1pz 7C1py 7C1px 42 7C2pz 7C2py 7C2px 7C3pz 7C3py 7C3px 7C4pz 7C4py 7C4px 7C5pz 43 7C5py 7C5px 7C6pz 7C6py 7C6px 7C7pz 7C7py 7C7px 7C1d-2 7C1d-1 44 7C1d0 7C1d+1 7C1d+2 7C2d-2 7C2d-1 7C2d0 7C2d+1 7C2d+2 7C3d-2 7C3d-1 45 7C3d0 7C3d+1 7C3d+2 7C4d-2 7C4d-1 7C4d0 7C4d+1 7C4d+2 7C5d-2 7C5d-1 46 7C5d0 7C5d+1 7C5d+2 7C6d-2 7C6d-1 7C6d0 7C6d+1 7C6d+2 7C1f-3 7C1f-2 47 7C1f-1 7C1f0 7C1f+1 7C1f+2 7C1f+3 7C2f-3 7C2f-2 7C2f-1 7C2f0 7C2f+1 48 7C2f+2 7C2f+3 7C3f-3 7C3f-2 7C3f-1 7C3f0 7C3f+1 7C3f+2 7C3f+3 7C4f-3 49 7C4f-2 7C4f-1 7C4f0 7C4f+1 7C4f+2 7C4f+3 7C1g-4 7C1g-3 7C1g-2 7C1g-1 50 7C1g0 7C1g+1 7C1g+2 7C1g+3 7C1g+4 7C2g-4 7C2g-3 7C2g-2 7C2g-1 7C2g0 51 7C2g+1 7C2g+2 7C2g+3 7C2g+4 8H1s 8H2s 8H3s 8H4s 8H1pz 8H1py 52 8H1px 8H2pz 8H2py 8H2px 8H3pz 8H3py 8H3px 8H1d-2 8H1d-1 8H1d0 53 8H1d+1 8H1d+2 8H2d-2 8H2d-1 8H2d0 8H2d+1 8H2d+2 8H1f-3 8H1f-2 8H1f-1 54 8H1f0 8H1f+1 8H1f+2 8H1f+3 9C1s 9C2s 9C3s 9C4s 9C5s 9C6s 55 9C7s 9C8s 9C9s 9C1pz 9C1py 9C1px 9C2pz 9C2py 9C2px 9C3pz 56 9C3py 9C3px 9C4pz 9C4py 9C4px 9C5pz 9C5py 9C5px 9C6pz 9C6py 57 9C6px 9C7pz 9C7py 9C7px 9C1d-2 9C1d-1 9C1d0 9C1d+1 9C1d+2 9C2d-2 58 9C2d-1 9C2d0 9C2d+1 9C2d+2 9C3d-2 9C3d-1 9C3d0 9C3d+1 9C3d+2 9C4d-2 59 9C4d-1 9C4d0 9C4d+1 9C4d+2 9C5d-2 9C5d-1 9C5d0 9C5d+1 9C5d+2 9C6d-2 60 9C6d-1 9C6d0 9C6d+1 9C6d+2 9C1f-3 9C1f-2 9C1f-1 9C1f0 9C1f+1 9C1f+2 61 9C1f+3 9C2f-3 9C2f-2 9C2f-1 9C2f0 9C2f+1 9C2f+2 9C2f+3 9C3f-3 9C3f-2 62 9C3f-1 9C3f0 9C3f+1 9C3f+2 9C3f+3 9C4f-3 9C4f-2 9C4f-1 9C4f0 9C4f+1 63 9C4f+2 9C4f+3 9C1g-4 9C1g-3 9C1g-2 9C1g-1 9C1g0 9C1g+1 9C1g+2 9C1g+3 64 9C1g+4 9C2g-4 9C2g-3 9C2g-2 9C2g-1 9C2g0 9C2g+1 9C2g+2 9C2g+3 9C2g+4 65 10O1s 10O2s 10O3s 10O4s 10O5s 10O6s 10O7s 10O8s 10O9s 10O1pz 66 10O1py 10O1px 10O2pz 10O2py 10O2px 10O3pz 10O3py 10O3px 10O4pz 10O4py 67 10O4px 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737 94H2d0 94H2d+1 94H2d+2 94H1f-3 94H1f-2 94H1f-1 94H1f0 94H1f+1 94H1f+2 94H1f+3 738 95H1s 95H2s 95H3s 95H4s 95H1pz 95H1py 95H1px 95H2pz 95H2py 95H2px 739 95H3pz 95H3py 95H3px 95H1d-2 95H1d-1 95H1d0 95H1d+1 95H1d+2 95H2d-2 95H2d-1 740 95H2d0 95H2d+1 95H2d+2 95H1f-3 95H1f-2 95H1f-1 95H1f0 95H1f+1 95H1f+2 95H1f+3 741 96H1s 96H2s 96H3s 96H4s 96H1pz 96H1py 96H1px 96H2pz 96H2py 96H2px 742 96H3pz 96H3py 96H3px 96H1d-2 96H1d-1 96H1d0 96H1d+1 96H1d+2 96H2d-2 96H2d-1 743 96H2d0 96H2d+1 96H2d+2 96H1f-3 96H1f-2 96H1f-1 96H1f0 96H1f+1 96H1f+2 96H1f+3 744 97H1s 97H2s 97H3s 97H4s 97H1pz 97H1py 97H1px 97H2pz 97H2py 97H2px 745 97H3pz 97H3py 97H3px 97H1d-2 97H1d-1 97H1d0 97H1d+1 97H1d+2 97H2d-2 97H2d-1 746 97H2d0 97H2d+1 97H2d+2 97H1f-3 97H1f-2 97H1f-1 97H1f0 97H1f+1 97H1f+2 97H1f+3 747 98H1s 98H2s 98H3s 98H4s 98H1pz 98H1py 98H1px 98H2pz 98H2py 98H2px 748 98H3pz 98H3py 98H3px 98H1d-2 98H1d-1 98H1d0 98H1d+1 98H1d+2 98H2d-2 98H2d-1 749 98H2d0 98H2d+1 98H2d+2 98H1f-3 98H1f-2 98H1f-1 98H1f0 98H1f+1 98H1f+2 98H1f+3 750 99H1s 99H2s 99H3s 99H4s 99H1pz 99H1py 99H1px 99H2pz 99H2py 99H2px 751 99H3pz 99H3py 99H3px 99H1d-2 99H1d-1 99H1d0 99H1d+1 99H1d+2 99H2d-2 99H2d-1 752 99H2d0 99H2d+1 99H2d+2 99H1f-3 99H1f-2 99H1f-1 99H1f0 99H1f+1 99H1f+2 99H1f+3 753 100H1s 100H2s 100H3s 100H4s 100H1pz 100H1py 100H1px 100H2pz 100H2py 100H2px 754 100H3pz 100H3py 100H3px 100H1d-2 100H1d-1 100H1d0 100H1d+1 100H1d+2 100H2d-2 100H2d-1 755 100H2d0 100H2d+1 100H2d+2 100H1f-3 100H1f-2 100H1f-1 100H1f0 100H1f+1 100H1f+2 100H1f+3 756 101H1s 101H2s 101H3s 101H4s 101H1pz 101H1py 101H1px 101H2pz 101H2py 101H2px 757 101H3pz 101H3py 101H3px 101H1d-2 101H1d-1 101H1d0 101H1d+1 101H1d+2 101H2d-2 101H2d-1 758 101H2d0 101H2d+1 101H2d+2 101H1f-3 101H1f-2 101H1f-1 101H1f0 101H1f+1 101H1f+2 101H1f+3 759 102H1s 102H2s 102H3s 102H4s 102H1pz 102H1py 102H1px 102H2pz 102H2py 102H2px 760 102H3pz 102H3py 102H3px 102H1d-2 102H1d-1 102H1d0 102H1d+1 102H1d+2 102H2d-2 102H2d-1 761 102H2d0 102H2d+1 102H2d+2 102H1f-3 102H1f-2 102H1f-1 102H1f0 102H1f+1 102H1f+2 102H1f+3 762 103H1s 103H2s 103H3s 103H4s 103H1pz 103H1py 103H1px 103H2pz 103H2py 103H2px 763 103H3pz 103H3py 103H3px 103H1d-2 103H1d-1 103H1d0 103H1d+1 103H1d+2 103H2d-2 103H2d-1 764 103H2d0 103H2d+1 103H2d+2 103H1f-3 103H1f-2 103H1f-1 103H1f0 103H1f+1 103H1f+2 103H1f+3 765 104H1s 104H2s 104H3s 104H4s 104H1pz 104H1py 104H1px 104H2pz 104H2py 104H2px 766 104H3pz 104H3py 104H3px 104H1d-2 104H1d-1 104H1d0 104H1d+1 104H1d+2 104H2d-2 104H2d-1 767 104H2d0 104H2d+1 104H2d+2 104H1f-3 104H1f-2 104H1f-1 104H1f0 104H1f+1 104H1f+2 104H1f+3 768 105H1s 105H2s 105H3s 105H4s 105H1pz 105H1py 105H1px 105H2pz 105H2py 105H2px 769 105H3pz 105H3py 105H3px 105H1d-2 105H1d-1 105H1d0 105H1d+1 105H1d+2 105H2d-2 105H2d-1 770 105H2d0 105H2d+1 105H2d+2 105H1f-3 105H1f-2 105H1f-1 105H1f0 105H1f+1 105H1f+2 105H1f+3 771 106H1s 106H2s 106H3s 106H4s 106H1pz 106H1py 106H1px 106H2pz 106H2py 106H2px 772 106H3pz 106H3py 106H3px 106H1d-2 106H1d-1 106H1d0 106H1d+1 106H1d+2 106H2d-2 106H2d-1 773 106H2d0 106H2d+1 106H2d+2 106H1f-3 106H1f-2 106H1f-1 106H1f0 106H1f+1 106H1f+2 106H1f+3 774 107H1s 107H2s 107H3s 107H4s 107H1pz 107H1py 107H1px 107H2pz 107H2py 107H2px 775 107H3pz 107H3py 107H3px 107H1d-2 107H1d-1 107H1d0 107H1d+1 107H1d+2 107H2d-2 107H2d-1 776 107H2d0 107H2d+1 107H2d+2 107H1f-3 107H1f-2 107H1f-1 107H1f0 107H1f+1 107H1f+2 107H1f+3 777 108H1s 108H2s 108H3s 108H4s 108H1pz 108H1py 108H1px 108H2pz 108H2py 108H2px 778 108H3pz 108H3py 108H3px 108H1d-2 108H1d-1 108H1d0 108H1d+1 108H1d+2 108H2d-2 108H2d-1 779 108H2d0 108H2d+1 108H2d+2 108H1f-3 108H1f-2 108H1f-1 108H1f0 108H1f+1 108H1f+2 108H1f+3 780 109H1s 109H2s 109H3s 109H4s 109H1pz 109H1py 109H1px 109H2pz 109H2py 109H2px 781 109H3pz 109H3py 109H3px 109H1d-2 109H1d-1 109H1d0 109H1d+1 109H1d+2 109H2d-2 109H2d-1 782 109H2d0 109H2d+1 109H2d+2 109H1f-3 109H1f-2 109H1f-1 109H1f0 109H1f+1 109H1f+2 109H1f+3 Maximum number of basis functions per shell: 30 Total number of basis functions: 7830 Generating initial guess for the SCF calculation... CPU time [min]: 0.013 Wall time [min]: 0.016 Character table for point group C1: E A 1 Number of basis functions per irrep: A 3446 Density functional: PBE exchange-correlation functional (PBE) Constructing integration grid for DFT... Angular integration grid: adaptive 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 527816 CPU time [min]: 0.775 Wall time [min]: 0.113 Calculation of overlap integrals... CPU time [min]: 0.785 Wall time [min]: 0.114 Calculation of kinetic energy integrals... CPU time [min]: 0.796 Wall time [min]: 0.116 Calculation of dipole moment integrals... CPU time [min]: 0.825 Wall time [min]: 0.119 Calculation of nuclear attraction integrals... CPU time [min]: 3.965 Wall time [min]: 0.515 Calculation of prescreening integrals... CPU time [min]: 11.560 Wall time [min]: 1.465 ***FINAL KOHN-SHAM ENERGY: -2974.3507409920093778 [AU] ************************ 2017-06-09 14:10:06 ************************* Executing orbloc... Allocation of 31.2 Gbytes of memory... Localization of occupied orbitals... Localization type: Boys Step Convergence 1 81.138694867911 2 29.262977956094 3 9.706550681887 4 1.404813144920 5 0.126005961596 6 0.030347292023 7 0.016072566966 8 0.013778317916 9 0.013883297622 10 0.013250068542 11 0.010596026958 12 0.006903145057 13 0.003769945757 14 0.001805395360 15 0.000790040735 16 0.000326017069 17 0.000129660411 18 0.000050408033 19 0.000019327139 20 0.000007348157 21 0.000002779587 22 0.000001048238 23 0.000000394606 24 0.000000148400 25 0.000000055781 26 0.000000020964 27 0.000000007879 28 0.000000002962 29 0.000000001114 30 0.000000000419 Localization succeeded. CPU time [min]: 0.182 Wall time [min]: 0.042 ************************ 2017-06-09 14:10:08 ************************* Executing integ... Allocation of 31.2 Gbytes of memory... Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 11 Maximum number of primitive Gaussians: 11 Spherical harmonic GTOs are used. Conventional basis set: 1 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 2 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 3 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 4 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 5 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 6 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 7 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 8 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 9 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 10 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 11 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 12 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 13 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 14 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 15 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 16 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 17 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 18 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 19 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 20 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 21 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 22 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 23 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 24 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 25 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 26 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 27 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 28 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 29 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 30 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 31 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 32 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 33 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 34 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 35 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 36 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 37 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 38 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 39 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 40 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 41 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 42 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 43 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 44 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 45 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 46 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 47 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 48 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 49 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 50 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 51 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 52 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 53 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 54 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 55 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 56 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 57 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 58 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 59 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 60 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 61 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 62 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 63 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 64 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 65 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 66 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 67 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 68 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 69 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 70 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 71 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 72 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 73 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 74 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 75 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 76 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 77 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 78 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 79 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 80 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 81 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 82 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 83 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 84 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 85 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 86 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 87 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 88 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 89 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 90 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 91 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 92 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 93 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 94 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 95 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 96 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 97 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 98 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 99 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 100 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 101 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 102 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 103 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 104 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 105 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 106 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 107 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 108 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 109 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1C1s 1C2s 1C3s 1C4s 1C5s 1C1pz 1C1py 1C1px 1C2pz 1C2py 1 1C2px 1C3pz 1C3py 1C3px 1C4pz 1C4py 1C4px 1C1d-2 1C1d-1 1C1d0 2 1C1d+1 1C1d+2 1C2d-2 1C2d-1 1C2d0 1C2d+1 1C2d+2 1C3d-2 1C3d-1 1C3d0 3 1C3d+1 1C3d+2 1C1f-3 1C1f-2 1C1f-1 1C1f0 1C1f+1 1C1f+2 1C1f+3 1C2f-3 4 1C2f-2 1C2f-1 1C2f0 1C2f+1 1C2f+2 1C2f+3 2H1s 2H2s 2H3s 2H1pz 5 2H1py 2H1px 2H2pz 2H2py 2H2px 2H1d-2 2H1d-1 2H1d0 2H1d+1 2H1d+2 6 3H1s 3H2s 3H3s 3H1pz 3H1py 3H1px 3H2pz 3H2py 3H2px 3H1d-2 7 3H1d-1 3H1d0 3H1d+1 3H1d+2 4C1s 4C2s 4C3s 4C4s 4C5s 4C1pz 8 4C1py 4C1px 4C2pz 4C2py 4C2px 4C3pz 4C3py 4C3px 4C4pz 4C4py 9 4C4px 4C1d-2 4C1d-1 4C1d0 4C1d+1 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 10 4C2d+2 4C3d-2 4C3d-1 4C3d0 4C3d+1 4C3d+2 4C1f-3 4C1f-2 4C1f-1 4C1f0 11 4C1f+1 4C1f+2 4C1f+3 4C2f-3 4C2f-2 4C2f-1 4C2f0 4C2f+1 4C2f+2 4C2f+3 12 5C1s 5C2s 5C3s 5C4s 5C5s 5C1pz 5C1py 5C1px 5C2pz 5C2py 13 5C2px 5C3pz 5C3py 5C3px 5C4pz 5C4py 5C4px 5C1d-2 5C1d-1 5C1d0 14 5C1d+1 5C1d+2 5C2d-2 5C2d-1 5C2d0 5C2d+1 5C2d+2 5C3d-2 5C3d-1 5C3d0 15 5C3d+1 5C3d+2 5C1f-3 5C1f-2 5C1f-1 5C1f0 5C1f+1 5C1f+2 5C1f+3 5C2f-3 16 5C2f-2 5C2f-1 5C2f0 5C2f+1 5C2f+2 5C2f+3 6H1s 6H2s 6H3s 6H1pz 17 6H1py 6H1px 6H2pz 6H2py 6H2px 6H1d-2 6H1d-1 6H1d0 6H1d+1 6H1d+2 18 7C1s 7C2s 7C3s 7C4s 7C5s 7C1pz 7C1py 7C1px 7C2pz 7C2py 19 7C2px 7C3pz 7C3py 7C3px 7C4pz 7C4py 7C4px 7C1d-2 7C1d-1 7C1d0 20 7C1d+1 7C1d+2 7C2d-2 7C2d-1 7C2d0 7C2d+1 7C2d+2 7C3d-2 7C3d-1 7C3d0 21 7C3d+1 7C3d+2 7C1f-3 7C1f-2 7C1f-1 7C1f0 7C1f+1 7C1f+2 7C1f+3 7C2f-3 22 7C2f-2 7C2f-1 7C2f0 7C2f+1 7C2f+2 7C2f+3 8H1s 8H2s 8H3s 8H1pz 23 8H1py 8H1px 8H2pz 8H2py 8H2px 8H1d-2 8H1d-1 8H1d0 8H1d+1 8H1d+2 24 9C1s 9C2s 9C3s 9C4s 9C5s 9C1pz 9C1py 9C1px 9C2pz 9C2py 25 9C2px 9C3pz 9C3py 9C3px 9C4pz 9C4py 9C4px 9C1d-2 9C1d-1 9C1d0 26 9C1d+1 9C1d+2 9C2d-2 9C2d-1 9C2d0 9C2d+1 9C2d+2 9C3d-2 9C3d-1 9C3d0 27 9C3d+1 9C3d+2 9C1f-3 9C1f-2 9C1f-1 9C1f0 9C1f+1 9C1f+2 9C1f+3 9C2f-3 28 9C2f-2 9C2f-1 9C2f0 9C2f+1 9C2f+2 9C2f+3 10O1s 10O2s 10O3s 10O4s 29 10O5s 10O1pz 10O1py 10O1px 10O2pz 10O2py 10O2px 10O3pz 10O3py 10O3px 30 10O4pz 10O4py 10O4px 10O1d-2 10O1d-1 10O1d0 10O1d+1 10O1d+2 10O2d-2 10O2d-1 31 10O2d0 10O2d+1 10O2d+2 10O3d-2 10O3d-1 10O3d0 10O3d+1 10O3d+2 10O1f-3 10O1f-2 32 10O1f-1 10O1f0 10O1f+1 10O1f+2 10O1f+3 10O2f-3 10O2f-2 10O2f-1 10O2f0 10O2f+1 33 10O2f+2 10O2f+3 11H1s 11H2s 11H3s 11H1pz 11H1py 11H1px 11H2pz 11H2py 34 11H2px 11H1d-2 11H1d-1 11H1d0 11H1d+1 11H1d+2 12C1s 12C2s 12C3s 12C4s 35 12C5s 12C1pz 12C1py 12C1px 12C2pz 12C2py 12C2px 12C3pz 12C3py 12C3px 36 12C4pz 12C4py 12C4px 12C1d-2 12C1d-1 12C1d0 12C1d+1 12C1d+2 12C2d-2 12C2d-1 37 12C2d0 12C2d+1 12C2d+2 12C3d-2 12C3d-1 12C3d0 12C3d+1 12C3d+2 12C1f-3 12C1f-2 38 12C1f-1 12C1f0 12C1f+1 12C1f+2 12C1f+3 12C2f-3 12C2f-2 12C2f-1 12C2f0 12C2f+1 39 12C2f+2 12C2f+3 13H1s 13H2s 13H3s 13H1pz 13H1py 13H1px 13H2pz 13H2py 40 13H2px 13H1d-2 13H1d-1 13H1d0 13H1d+1 13H1d+2 14C1s 14C2s 14C3s 14C4s 41 14C5s 14C1pz 14C1py 14C1px 14C2pz 14C2py 14C2px 14C3pz 14C3py 14C3px 42 14C4pz 14C4py 14C4px 14C1d-2 14C1d-1 14C1d0 14C1d+1 14C1d+2 14C2d-2 14C2d-1 43 14C2d0 14C2d+1 14C2d+2 14C3d-2 14C3d-1 14C3d0 14C3d+1 14C3d+2 14C1f-3 14C1f-2 44 14C1f-1 14C1f0 14C1f+1 14C1f+2 14C1f+3 14C2f-3 14C2f-2 14C2f-1 14C2f0 14C2f+1 45 14C2f+2 14C2f+3 15H1s 15H2s 15H3s 15H1pz 15H1py 15H1px 15H2pz 15H2py 46 15H2px 15H1d-2 15H1d-1 15H1d0 15H1d+1 15H1d+2 16C1s 16C2s 16C3s 16C4s 47 16C5s 16C1pz 16C1py 16C1px 16C2pz 16C2py 16C2px 16C3pz 16C3py 16C3px 48 16C4pz 16C4py 16C4px 16C1d-2 16C1d-1 16C1d0 16C1d+1 16C1d+2 16C2d-2 16C2d-1 49 16C2d0 16C2d+1 16C2d+2 16C3d-2 16C3d-1 16C3d0 16C3d+1 16C3d+2 16C1f-3 16C1f-2 50 16C1f-1 16C1f0 16C1f+1 16C1f+2 16C1f+3 16C2f-3 16C2f-2 16C2f-1 16C2f0 16C2f+1 51 16C2f+2 16C2f+3 17H1s 17H2s 17H3s 17H1pz 17H1py 17H1px 17H2pz 17H2py 52 17H2px 17H1d-2 17H1d-1 17H1d0 17H1d+1 17H1d+2 18H1s 18H2s 18H3s 18H1pz 53 18H1py 18H1px 18H2pz 18H2py 18H2px 18H1d-2 18H1d-1 18H1d0 18H1d+1 18H1d+2 54 19C1s 19C2s 19C3s 19C4s 19C5s 19C1pz 19C1py 19C1px 19C2pz 19C2py 55 19C2px 19C3pz 19C3py 19C3px 19C4pz 19C4py 19C4px 19C1d-2 19C1d-1 19C1d0 56 19C1d+1 19C1d+2 19C2d-2 19C2d-1 19C2d0 19C2d+1 19C2d+2 19C3d-2 19C3d-1 19C3d0 57 19C3d+1 19C3d+2 19C1f-3 19C1f-2 19C1f-1 19C1f0 19C1f+1 19C1f+2 19C1f+3 19C2f-3 58 19C2f-2 19C2f-1 19C2f0 19C2f+1 19C2f+2 19C2f+3 20C1s 20C2s 20C3s 20C4s 59 20C5s 20C1pz 20C1py 20C1px 20C2pz 20C2py 20C2px 20C3pz 20C3py 20C3px 60 20C4pz 20C4py 20C4px 20C1d-2 20C1d-1 20C1d0 20C1d+1 20C1d+2 20C2d-2 20C2d-1 61 20C2d0 20C2d+1 20C2d+2 20C3d-2 20C3d-1 20C3d0 20C3d+1 20C3d+2 20C1f-3 20C1f-2 62 20C1f-1 20C1f0 20C1f+1 20C1f+2 20C1f+3 20C2f-3 20C2f-2 20C2f-1 20C2f0 20C2f+1 63 20C2f+2 20C2f+3 21H1s 21H2s 21H3s 21H1pz 21H1py 21H1px 21H2pz 21H2py 64 21H2px 21H1d-2 21H1d-1 21H1d0 21H1d+1 21H1d+2 22C1s 22C2s 22C3s 22C4s 65 22C5s 22C1pz 22C1py 22C1px 22C2pz 22C2py 22C2px 22C3pz 22C3py 22C3px 66 22C4pz 22C4py 22C4px 22C1d-2 22C1d-1 22C1d0 22C1d+1 22C1d+2 22C2d-2 22C2d-1 67 22C2d0 22C2d+1 22C2d+2 22C3d-2 22C3d-1 22C3d0 22C3d+1 22C3d+2 22C1f-3 22C1f-2 68 22C1f-1 22C1f0 22C1f+1 22C1f+2 22C1f+3 22C2f-3 22C2f-2 22C2f-1 22C2f0 22C2f+1 69 22C2f+2 22C2f+3 23H1s 23H2s 23H3s 23H1pz 23H1py 23H1px 23H2pz 23H2py 70 23H2px 23H1d-2 23H1d-1 23H1d0 23H1d+1 23H1d+2 24C1s 24C2s 24C3s 24C4s 71 24C5s 24C1pz 24C1py 24C1px 24C2pz 24C2py 24C2px 24C3pz 24C3py 24C3px 72 24C4pz 24C4py 24C4px 24C1d-2 24C1d-1 24C1d0 24C1d+1 24C1d+2 24C2d-2 24C2d-1 73 24C2d0 24C2d+1 24C2d+2 24C3d-2 24C3d-1 24C3d0 24C3d+1 24C3d+2 24C1f-3 24C1f-2 74 24C1f-1 24C1f0 24C1f+1 24C1f+2 24C1f+3 24C2f-3 24C2f-2 24C2f-1 24C2f0 24C2f+1 75 24C2f+2 24C2f+3 25O1s 25O2s 25O3s 25O4s 25O5s 25O1pz 25O1py 25O1px 76 25O2pz 25O2py 25O2px 25O3pz 25O3py 25O3px 25O4pz 25O4py 25O4px 25O1d-2 77 25O1d-1 25O1d0 25O1d+1 25O1d+2 25O2d-2 25O2d-1 25O2d0 25O2d+1 25O2d+2 25O3d-2 78 25O3d-1 25O3d0 25O3d+1 25O3d+2 25O1f-3 25O1f-2 25O1f-1 25O1f0 25O1f+1 25O1f+2 79 25O1f+3 25O2f-3 25O2f-2 25O2f-1 25O2f0 25O2f+1 25O2f+2 25O2f+3 26H1s 26H2s 80 26H3s 26H1pz 26H1py 26H1px 26H2pz 26H2py 26H2px 26H1d-2 26H1d-1 26H1d0 81 26H1d+1 26H1d+2 27C1s 27C2s 27C3s 27C4s 27C5s 27C1pz 27C1py 27C1px 82 27C2pz 27C2py 27C2px 27C3pz 27C3py 27C3px 27C4pz 27C4py 27C4px 27C1d-2 83 27C1d-1 27C1d0 27C1d+1 27C1d+2 27C2d-2 27C2d-1 27C2d0 27C2d+1 27C2d+2 27C3d-2 84 27C3d-1 27C3d0 27C3d+1 27C3d+2 27C1f-3 27C1f-2 27C1f-1 27C1f0 27C1f+1 27C1f+2 85 27C1f+3 27C2f-3 27C2f-2 27C2f-1 27C2f0 27C2f+1 27C2f+2 27C2f+3 28H1s 28H2s 86 28H3s 28H1pz 28H1py 28H1px 28H2pz 28H2py 28H2px 28H1d-2 28H1d-1 28H1d0 87 28H1d+1 28H1d+2 29C1s 29C2s 29C3s 29C4s 29C5s 29C1pz 29C1py 29C1px 88 29C2pz 29C2py 29C2px 29C3pz 29C3py 29C3px 29C4pz 29C4py 29C4px 29C1d-2 89 29C1d-1 29C1d0 29C1d+1 29C1d+2 29C2d-2 29C2d-1 29C2d0 29C2d+1 29C2d+2 29C3d-2 90 29C3d-1 29C3d0 29C3d+1 29C3d+2 29C1f-3 29C1f-2 29C1f-1 29C1f0 29C1f+1 29C1f+2 91 29C1f+3 29C2f-3 29C2f-2 29C2f-1 29C2f0 29C2f+1 29C2f+2 29C2f+3 30H1s 30H2s 92 30H3s 30H1pz 30H1py 30H1px 30H2pz 30H2py 30H2px 30H1d-2 30H1d-1 30H1d0 93 30H1d+1 30H1d+2 31C1s 31C2s 31C3s 31C4s 31C5s 31C1pz 31C1py 31C1px 94 31C2pz 31C2py 31C2px 31C3pz 31C3py 31C3px 31C4pz 31C4py 31C4px 31C1d-2 95 31C1d-1 31C1d0 31C1d+1 31C1d+2 31C2d-2 31C2d-1 31C2d0 31C2d+1 31C2d+2 31C3d-2 96 31C3d-1 31C3d0 31C3d+1 31C3d+2 31C1f-3 31C1f-2 31C1f-1 31C1f0 31C1f+1 31C1f+2 97 31C1f+3 31C2f-3 31C2f-2 31C2f-1 31C2f0 31C2f+1 31C2f+2 31C2f+3 32H1s 32H2s 98 32H3s 32H1pz 32H1py 32H1px 32H2pz 32H2py 32H2px 32H1d-2 32H1d-1 32H1d0 99 32H1d+1 32H1d+2 33H1s 33H2s 33H3s 33H1pz 33H1py 33H1px 33H2pz 33H2py 100 33H2px 33H1d-2 33H1d-1 33H1d0 33H1d+1 33H1d+2 34N1s 34N2s 34N3s 34N4s 101 34N5s 34N1pz 34N1py 34N1px 34N2pz 34N2py 34N2px 34N3pz 34N3py 34N3px 102 34N4pz 34N4py 34N4px 34N1d-2 34N1d-1 34N1d0 34N1d+1 34N1d+2 34N2d-2 34N2d-1 103 34N2d0 34N2d+1 34N2d+2 34N3d-2 34N3d-1 34N3d0 34N3d+1 34N3d+2 34N1f-3 34N1f-2 104 34N1f-1 34N1f0 34N1f+1 34N1f+2 34N1f+3 34N2f-3 34N2f-2 34N2f-1 34N2f0 34N2f+1 105 34N2f+2 34N2f+3 35H1s 35H2s 35H3s 35H1pz 35H1py 35H1px 35H2pz 35H2py 106 35H2px 35H1d-2 35H1d-1 35H1d0 35H1d+1 35H1d+2 36C1s 36C2s 36C3s 36C4s 107 36C5s 36C1pz 36C1py 36C1px 36C2pz 36C2py 36C2px 36C3pz 36C3py 36C3px 108 36C4pz 36C4py 36C4px 36C1d-2 36C1d-1 36C1d0 36C1d+1 36C1d+2 36C2d-2 36C2d-1 109 36C2d0 36C2d+1 36C2d+2 36C3d-2 36C3d-1 36C3d0 36C3d+1 36C3d+2 36C1f-3 36C1f-2 110 36C1f-1 36C1f0 36C1f+1 36C1f+2 36C1f+3 36C2f-3 36C2f-2 36C2f-1 36C2f0 36C2f+1 111 36C2f+2 36C2f+3 37N1s 37N2s 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80N4px 80N1d-2 266 80N1d-1 80N1d0 80N1d+1 80N1d+2 80N2d-2 80N2d-1 80N2d0 80N2d+1 80N2d+2 80N3d-2 267 80N3d-1 80N3d0 80N3d+1 80N3d+2 80N1f-3 80N1f-2 80N1f-1 80N1f0 80N1f+1 80N1f+2 268 80N1f+3 80N2f-3 80N2f-2 80N2f-1 80N2f0 80N2f+1 80N2f+2 80N2f+3 81C1s 81C2s 269 81C3s 81C4s 81C5s 81C1pz 81C1py 81C1px 81C2pz 81C2py 81C2px 81C3pz 270 81C3py 81C3px 81C4pz 81C4py 81C4px 81C1d-2 81C1d-1 81C1d0 81C1d+1 81C1d+2 271 81C2d-2 81C2d-1 81C2d0 81C2d+1 81C2d+2 81C3d-2 81C3d-1 81C3d0 81C3d+1 81C3d+2 272 81C1f-3 81C1f-2 81C1f-1 81C1f0 81C1f+1 81C1f+2 81C1f+3 81C2f-3 81C2f-2 81C2f-1 273 81C2f0 81C2f+1 81C2f+2 81C2f+3 82C1s 82C2s 82C3s 82C4s 82C5s 82C1pz 274 82C1py 82C1px 82C2pz 82C2py 82C2px 82C3pz 82C3py 82C3px 82C4pz 82C4py 275 82C4px 82C1d-2 82C1d-1 82C1d0 82C1d+1 82C1d+2 82C2d-2 82C2d-1 82C2d0 82C2d+1 276 82C2d+2 82C3d-2 82C3d-1 82C3d0 82C3d+1 82C3d+2 82C1f-3 82C1f-2 82C1f-1 82C1f0 277 82C1f+1 82C1f+2 82C1f+3 82C2f-3 82C2f-2 82C2f-1 82C2f0 82C2f+1 82C2f+2 82C2f+3 278 83C1s 83C2s 83C3s 83C4s 83C5s 83C1pz 83C1py 83C1px 83C2pz 83C2py 279 83C2px 83C3pz 83C3py 83C3px 83C4pz 83C4py 83C4px 83C1d-2 83C1d-1 83C1d0 280 83C1d+1 83C1d+2 83C2d-2 83C2d-1 83C2d0 83C2d+1 83C2d+2 83C3d-2 83C3d-1 83C3d0 281 83C3d+1 83C3d+2 83C1f-3 83C1f-2 83C1f-1 83C1f0 83C1f+1 83C1f+2 83C1f+3 83C2f-3 282 83C2f-2 83C2f-1 83C2f0 83C2f+1 83C2f+2 83C2f+3 84C1s 84C2s 84C3s 84C4s 283 84C5s 84C1pz 84C1py 84C1px 84C2pz 84C2py 84C2px 84C3pz 84C3py 84C3px 284 84C4pz 84C4py 84C4px 84C1d-2 84C1d-1 84C1d0 84C1d+1 84C1d+2 84C2d-2 84C2d-1 285 84C2d0 84C2d+1 84C2d+2 84C3d-2 84C3d-1 84C3d0 84C3d+1 84C3d+2 84C1f-3 84C1f-2 286 84C1f-1 84C1f0 84C1f+1 84C1f+2 84C1f+3 84C2f-3 84C2f-2 84C2f-1 84C2f0 84C2f+1 287 84C2f+2 84C2f+3 85C1s 85C2s 85C3s 85C4s 85C5s 85C1pz 85C1py 85C1px 288 85C2pz 85C2py 85C2px 85C3pz 85C3py 85C3px 85C4pz 85C4py 85C4px 85C1d-2 289 85C1d-1 85C1d0 85C1d+1 85C1d+2 85C2d-2 85C2d-1 85C2d0 85C2d+1 85C2d+2 85C3d-2 290 85C3d-1 85C3d0 85C3d+1 85C3d+2 85C1f-3 85C1f-2 85C1f-1 85C1f0 85C1f+1 85C1f+2 291 85C1f+3 85C2f-3 85C2f-2 85C2f-1 85C2f0 85C2f+1 85C2f+2 85C2f+3 86C1s 86C2s 292 86C3s 86C4s 86C5s 86C1pz 86C1py 86C1px 86C2pz 86C2py 86C2px 86C3pz 293 86C3py 86C3px 86C4pz 86C4py 86C4px 86C1d-2 86C1d-1 86C1d0 86C1d+1 86C1d+2 294 86C2d-2 86C2d-1 86C2d0 86C2d+1 86C2d+2 86C3d-2 86C3d-1 86C3d0 86C3d+1 86C3d+2 295 86C1f-3 86C1f-2 86C1f-1 86C1f0 86C1f+1 86C1f+2 86C1f+3 86C2f-3 86C2f-2 86C2f-1 296 86C2f0 86C2f+1 86C2f+2 86C2f+3 87C1s 87C2s 87C3s 87C4s 87C5s 87C1pz 297 87C1py 87C1px 87C2pz 87C2py 87C2px 87C3pz 87C3py 87C3px 87C4pz 87C4py 298 87C4px 87C1d-2 87C1d-1 87C1d0 87C1d+1 87C1d+2 87C2d-2 87C2d-1 87C2d0 87C2d+1 299 87C2d+2 87C3d-2 87C3d-1 87C3d0 87C3d+1 87C3d+2 87C1f-3 87C1f-2 87C1f-1 87C1f0 300 87C1f+1 87C1f+2 87C1f+3 87C2f-3 87C2f-2 87C2f-1 87C2f0 87C2f+1 87C2f+2 87C2f+3 301 88C1s 88C2s 88C3s 88C4s 88C5s 88C1pz 88C1py 88C1px 88C2pz 88C2py 302 88C2px 88C3pz 88C3py 88C3px 88C4pz 88C4py 88C4px 88C1d-2 88C1d-1 88C1d0 303 88C1d+1 88C1d+2 88C2d-2 88C2d-1 88C2d0 88C2d+1 88C2d+2 88C3d-2 88C3d-1 88C3d0 304 88C3d+1 88C3d+2 88C1f-3 88C1f-2 88C1f-1 88C1f0 88C1f+1 88C1f+2 88C1f+3 88C2f-3 305 88C2f-2 88C2f-1 88C2f0 88C2f+1 88C2f+2 88C2f+3 89N1s 89N2s 89N3s 89N4s 306 89N5s 89N1pz 89N1py 89N1px 89N2pz 89N2py 89N2px 89N3pz 89N3py 89N3px 307 89N4pz 89N4py 89N4px 89N1d-2 89N1d-1 89N1d0 89N1d+1 89N1d+2 89N2d-2 89N2d-1 308 89N2d0 89N2d+1 89N2d+2 89N3d-2 89N3d-1 89N3d0 89N3d+1 89N3d+2 89N1f-3 89N1f-2 309 89N1f-1 89N1f0 89N1f+1 89N1f+2 89N1f+3 89N2f-3 89N2f-2 89N2f-1 89N2f0 89N2f+1 310 89N2f+2 89N2f+3 90C1s 90C2s 90C3s 90C4s 90C5s 90C1pz 90C1py 90C1px 311 90C2pz 90C2py 90C2px 90C3pz 90C3py 90C3px 90C4pz 90C4py 90C4px 90C1d-2 312 90C1d-1 90C1d0 90C1d+1 90C1d+2 90C2d-2 90C2d-1 90C2d0 90C2d+1 90C2d+2 90C3d-2 313 90C3d-1 90C3d0 90C3d+1 90C3d+2 90C1f-3 90C1f-2 90C1f-1 90C1f0 90C1f+1 90C1f+2 314 90C1f+3 90C2f-3 90C2f-2 90C2f-1 90C2f0 90C2f+1 90C2f+2 90C2f+3 91C1s 91C2s 315 91C3s 91C4s 91C5s 91C1pz 91C1py 91C1px 91C2pz 91C2py 91C2px 91C3pz 316 91C3py 91C3px 91C4pz 91C4py 91C4px 91C1d-2 91C1d-1 91C1d0 91C1d+1 91C1d+2 317 91C2d-2 91C2d-1 91C2d0 91C2d+1 91C2d+2 91C3d-2 91C3d-1 91C3d0 91C3d+1 91C3d+2 318 91C1f-3 91C1f-2 91C1f-1 91C1f0 91C1f+1 91C1f+2 91C1f+3 91C2f-3 91C2f-2 91C2f-1 319 91C2f0 91C2f+1 91C2f+2 91C2f+3 92H1s 92H2s 92H3s 92H1pz 92H1py 92H1px 320 92H2pz 92H2py 92H2px 92H1d-2 92H1d-1 92H1d0 92H1d+1 92H1d+2 93H1s 93H2s 321 93H3s 93H1pz 93H1py 93H1px 93H2pz 93H2py 93H2px 93H1d-2 93H1d-1 93H1d0 322 93H1d+1 93H1d+2 94H1s 94H2s 94H3s 94H1pz 94H1py 94H1px 94H2pz 94H2py 323 94H2px 94H1d-2 94H1d-1 94H1d0 94H1d+1 94H1d+2 95H1s 95H2s 95H3s 95H1pz 324 95H1py 95H1px 95H2pz 95H2py 95H2px 95H1d-2 95H1d-1 95H1d0 95H1d+1 95H1d+2 325 96H1s 96H2s 96H3s 96H1pz 96H1py 96H1px 96H2pz 96H2py 96H2px 96H1d-2 326 96H1d-1 96H1d0 96H1d+1 96H1d+2 97H1s 97H2s 97H3s 97H1pz 97H1py 97H1px 327 97H2pz 97H2py 97H2px 97H1d-2 97H1d-1 97H1d0 97H1d+1 97H1d+2 98H1s 98H2s 328 98H3s 98H1pz 98H1py 98H1px 98H2pz 98H2py 98H2px 98H1d-2 98H1d-1 98H1d0 329 98H1d+1 98H1d+2 99H1s 99H2s 99H3s 99H1pz 99H1py 99H1px 99H2pz 99H2py 330 99H2px 99H1d-2 99H1d-1 99H1d0 99H1d+1 99H1d+2 100H1s 100H2s 100H3s 100H1pz 331 100H1py 100H1px 100H2pz 100H2py 100H2px 100H1d-2 100H1d-1 100H1d0 100H1d+1 100H1d+2 332 101H1s 101H2s 101H3s 101H1pz 101H1py 101H1px 101H2pz 101H2py 101H2px 101H1d-2 333 101H1d-1 101H1d0 101H1d+1 101H1d+2 102H1s 102H2s 102H3s 102H1pz 102H1py 102H1px 334 102H2pz 102H2py 102H2px 102H1d-2 102H1d-1 102H1d0 102H1d+1 102H1d+2 103H1s 103H2s 335 103H3s 103H1pz 103H1py 103H1px 103H2pz 103H2py 103H2px 103H1d-2 103H1d-1 103H1d0 336 103H1d+1 103H1d+2 104H1s 104H2s 104H3s 104H1pz 104H1py 104H1px 104H2pz 104H2py 337 104H2px 104H1d-2 104H1d-1 104H1d0 104H1d+1 104H1d+2 105H1s 105H2s 105H3s 105H1pz 338 105H1py 105H1px 105H2pz 105H2py 105H2px 105H1d-2 105H1d-1 105H1d0 105H1d+1 105H1d+2 339 106H1s 106H2s 106H3s 106H1pz 106H1py 106H1px 106H2pz 106H2py 106H2px 106H1d-2 340 106H1d-1 106H1d0 106H1d+1 106H1d+2 107H1s 107H2s 107H3s 107H1pz 107H1py 107H1px 341 107H2pz 107H2py 107H2px 107H1d-2 107H1d-1 107H1d0 107H1d+1 107H1d+2 108H1s 108H2s 342 108H3s 108H1pz 108H1py 108H1px 108H2pz 108H2py 108H2px 108H1d-2 108H1d-1 108H1d0 343 108H1d+1 108H1d+2 109H1s 109H2s 109H3s 109H1pz 109H1py 109H1px 109H2pz 109H2py 344 109H2px 109H1d-2 109H1d-1 109H1d0 109H1d+1 109H1d+2 Maximum number of basis functions per shell: 15 Total number of basis functions: 3446 Fitting basis set for the SCF calculation: 1 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 2 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 3 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 4 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 5 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 6 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 7 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 8 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 9 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 10 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 11 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 12 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 13 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 14 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 15 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 16 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 17 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 18 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 19 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 20 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 21 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 22 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 23 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 24 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 25 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 26 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 27 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 28 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 29 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 30 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 31 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 32 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 33 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 34 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 35 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 36 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 37 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 38 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 39 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 40 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 41 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 42 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 43 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 44 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 45 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 46 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 47 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 48 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 49 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 50 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 51 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 52 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 53 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 54 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 55 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 56 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 57 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 58 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 59 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 60 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 61 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 62 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 63 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 64 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 65 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 66 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 67 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 68 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 69 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 70 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 71 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 72 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 73 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 74 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 75 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 76 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 77 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 78 O aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 79 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 80 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 81 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 82 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 83 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 84 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 85 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 86 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 87 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 88 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 89 N aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 90 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 91 C aug-cc-pvtz-ri-jk [ 11s 8p 6d 3f 2g | 11s 8p 6d 3f 2g ] 92 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 93 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 94 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 95 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 96 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 97 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 98 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 99 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 100 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 101 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 102 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 103 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 104 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 105 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 106 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 107 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 108 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 109 H cc-pvtz-ri-jk [ 4s 3p 2d 1f | 4s 3p 2d 1f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1C1s 1C2s 1C3s 1C4s 1C5s 1C6s 1C7s 1C8s 1C9s 1C10s 1 1C11s 1C1pz 1C1py 1C1px 1C2pz 1C2py 1C2px 1C3pz 1C3py 1C3px 2 1C4pz 1C4py 1C4px 1C5pz 1C5py 1C5px 1C6pz 1C6py 1C6px 1C7pz 3 1C7py 1C7px 1C8pz 1C8py 1C8px 1C1d-2 1C1d-1 1C1d0 1C1d+1 1C1d+2 4 1C2d-2 1C2d-1 1C2d0 1C2d+1 1C2d+2 1C3d-2 1C3d-1 1C3d0 1C3d+1 1C3d+2 5 1C4d-2 1C4d-1 1C4d0 1C4d+1 1C4d+2 1C5d-2 1C5d-1 1C5d0 1C5d+1 1C5d+2 6 1C6d-2 1C6d-1 1C6d0 1C6d+1 1C6d+2 1C1f-3 1C1f-2 1C1f-1 1C1f0 1C1f+1 7 1C1f+2 1C1f+3 1C2f-3 1C2f-2 1C2f-1 1C2f0 1C2f+1 1C2f+2 1C2f+3 1C3f-3 8 1C3f-2 1C3f-1 1C3f0 1C3f+1 1C3f+2 1C3f+3 1C1g-4 1C1g-3 1C1g-2 1C1g-1 9 1C1g0 1C1g+1 1C1g+2 1C1g+3 1C1g+4 1C2g-4 1C2g-3 1C2g-2 1C2g-1 1C2g0 10 1C2g+1 1C2g+2 1C2g+3 1C2g+4 2H1s 2H2s 2H3s 2H4s 2H1pz 2H1py 11 2H1px 2H2pz 2H2py 2H2px 2H3pz 2H3py 2H3px 2H1d-2 2H1d-1 2H1d0 12 2H1d+1 2H1d+2 2H2d-2 2H2d-1 2H2d0 2H2d+1 2H2d+2 2H1f-3 2H1f-2 2H1f-1 13 2H1f0 2H1f+1 2H1f+2 2H1f+3 3H1s 3H2s 3H3s 3H4s 3H1pz 3H1py 14 3H1px 3H2pz 3H2py 3H2px 3H3pz 3H3py 3H3px 3H1d-2 3H1d-1 3H1d0 15 3H1d+1 3H1d+2 3H2d-2 3H2d-1 3H2d0 3H2d+1 3H2d+2 3H1f-3 3H1f-2 3H1f-1 16 3H1f0 3H1f+1 3H1f+2 3H1f+3 4C1s 4C2s 4C3s 4C4s 4C5s 4C6s 17 4C7s 4C8s 4C9s 4C10s 4C11s 4C1pz 4C1py 4C1px 4C2pz 4C2py 18 4C2px 4C3pz 4C3py 4C3px 4C4pz 4C4py 4C4px 4C5pz 4C5py 4C5px 19 4C6pz 4C6py 4C6px 4C7pz 4C7py 4C7px 4C8pz 4C8py 4C8px 4C1d-2 20 4C1d-1 4C1d0 4C1d+1 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 4C2d+2 4C3d-2 21 4C3d-1 4C3d0 4C3d+1 4C3d+2 4C4d-2 4C4d-1 4C4d0 4C4d+1 4C4d+2 4C5d-2 22 4C5d-1 4C5d0 4C5d+1 4C5d+2 4C6d-2 4C6d-1 4C6d0 4C6d+1 4C6d+2 4C1f-3 23 4C1f-2 4C1f-1 4C1f0 4C1f+1 4C1f+2 4C1f+3 4C2f-3 4C2f-2 4C2f-1 4C2f0 24 4C2f+1 4C2f+2 4C2f+3 4C3f-3 4C3f-2 4C3f-1 4C3f0 4C3f+1 4C3f+2 4C3f+3 25 4C1g-4 4C1g-3 4C1g-2 4C1g-1 4C1g0 4C1g+1 4C1g+2 4C1g+3 4C1g+4 4C2g-4 26 4C2g-3 4C2g-2 4C2g-1 4C2g0 4C2g+1 4C2g+2 4C2g+3 4C2g+4 5C1s 5C2s 27 5C3s 5C4s 5C5s 5C6s 5C7s 5C8s 5C9s 5C10s 5C11s 5C1pz 28 5C1py 5C1px 5C2pz 5C2py 5C2px 5C3pz 5C3py 5C3px 5C4pz 5C4py 29 5C4px 5C5pz 5C5py 5C5px 5C6pz 5C6py 5C6px 5C7pz 5C7py 5C7px 30 5C8pz 5C8py 5C8px 5C1d-2 5C1d-1 5C1d0 5C1d+1 5C1d+2 5C2d-2 5C2d-1 31 5C2d0 5C2d+1 5C2d+2 5C3d-2 5C3d-1 5C3d0 5C3d+1 5C3d+2 5C4d-2 5C4d-1 32 5C4d0 5C4d+1 5C4d+2 5C5d-2 5C5d-1 5C5d0 5C5d+1 5C5d+2 5C6d-2 5C6d-1 33 5C6d0 5C6d+1 5C6d+2 5C1f-3 5C1f-2 5C1f-1 5C1f0 5C1f+1 5C1f+2 5C1f+3 34 5C2f-3 5C2f-2 5C2f-1 5C2f0 5C2f+1 5C2f+2 5C2f+3 5C3f-3 5C3f-2 5C3f-1 35 5C3f0 5C3f+1 5C3f+2 5C3f+3 5C1g-4 5C1g-3 5C1g-2 5C1g-1 5C1g0 5C1g+1 36 5C1g+2 5C1g+3 5C1g+4 5C2g-4 5C2g-3 5C2g-2 5C2g-1 5C2g0 5C2g+1 5C2g+2 37 5C2g+3 5C2g+4 6H1s 6H2s 6H3s 6H4s 6H1pz 6H1py 6H1px 6H2pz 38 6H2py 6H2px 6H3pz 6H3py 6H3px 6H1d-2 6H1d-1 6H1d0 6H1d+1 6H1d+2 39 6H2d-2 6H2d-1 6H2d0 6H2d+1 6H2d+2 6H1f-3 6H1f-2 6H1f-1 6H1f0 6H1f+1 40 6H1f+2 6H1f+3 7C1s 7C2s 7C3s 7C4s 7C5s 7C6s 7C7s 7C8s 41 7C9s 7C10s 7C11s 7C1pz 7C1py 7C1px 7C2pz 7C2py 7C2px 7C3pz 42 7C3py 7C3px 7C4pz 7C4py 7C4px 7C5pz 7C5py 7C5px 7C6pz 7C6py 43 7C6px 7C7pz 7C7py 7C7px 7C8pz 7C8py 7C8px 7C1d-2 7C1d-1 7C1d0 44 7C1d+1 7C1d+2 7C2d-2 7C2d-1 7C2d0 7C2d+1 7C2d+2 7C3d-2 7C3d-1 7C3d0 45 7C3d+1 7C3d+2 7C4d-2 7C4d-1 7C4d0 7C4d+1 7C4d+2 7C5d-2 7C5d-1 7C5d0 46 7C5d+1 7C5d+2 7C6d-2 7C6d-1 7C6d0 7C6d+1 7C6d+2 7C1f-3 7C1f-2 7C1f-1 47 7C1f0 7C1f+1 7C1f+2 7C1f+3 7C2f-3 7C2f-2 7C2f-1 7C2f0 7C2f+1 7C2f+2 48 7C2f+3 7C3f-3 7C3f-2 7C3f-1 7C3f0 7C3f+1 7C3f+2 7C3f+3 7C1g-4 7C1g-3 49 7C1g-2 7C1g-1 7C1g0 7C1g+1 7C1g+2 7C1g+3 7C1g+4 7C2g-4 7C2g-3 7C2g-2 50 7C2g-1 7C2g0 7C2g+1 7C2g+2 7C2g+3 7C2g+4 8H1s 8H2s 8H3s 8H4s 51 8H1pz 8H1py 8H1px 8H2pz 8H2py 8H2px 8H3pz 8H3py 8H3px 8H1d-2 52 8H1d-1 8H1d0 8H1d+1 8H1d+2 8H2d-2 8H2d-1 8H2d0 8H2d+1 8H2d+2 8H1f-3 53 8H1f-2 8H1f-1 8H1f0 8H1f+1 8H1f+2 8H1f+3 9C1s 9C2s 9C3s 9C4s 54 9C5s 9C6s 9C7s 9C8s 9C9s 9C10s 9C11s 9C1pz 9C1py 9C1px 55 9C2pz 9C2py 9C2px 9C3pz 9C3py 9C3px 9C4pz 9C4py 9C4px 9C5pz 56 9C5py 9C5px 9C6pz 9C6py 9C6px 9C7pz 9C7py 9C7px 9C8pz 9C8py 57 9C8px 9C1d-2 9C1d-1 9C1d0 9C1d+1 9C1d+2 9C2d-2 9C2d-1 9C2d0 9C2d+1 58 9C2d+2 9C3d-2 9C3d-1 9C3d0 9C3d+1 9C3d+2 9C4d-2 9C4d-1 9C4d0 9C4d+1 59 9C4d+2 9C5d-2 9C5d-1 9C5d0 9C5d+1 9C5d+2 9C6d-2 9C6d-1 9C6d0 9C6d+1 60 9C6d+2 9C1f-3 9C1f-2 9C1f-1 9C1f0 9C1f+1 9C1f+2 9C1f+3 9C2f-3 9C2f-2 61 9C2f-1 9C2f0 9C2f+1 9C2f+2 9C2f+3 9C3f-3 9C3f-2 9C3f-1 9C3f0 9C3f+1 62 9C3f+2 9C3f+3 9C1g-4 9C1g-3 9C1g-2 9C1g-1 9C1g0 9C1g+1 9C1g+2 9C1g+3 63 9C1g+4 9C2g-4 9C2g-3 9C2g-2 9C2g-1 9C2g0 9C2g+1 9C2g+2 9C2g+3 9C2g+4 64 10O1s 10O2s 10O3s 10O4s 10O5s 10O6s 10O7s 10O8s 10O9s 10O10s 65 10O11s 10O1pz 10O1py 10O1px 10O2pz 10O2py 10O2px 10O3pz 10O3py 10O3px 66 10O4pz 10O4py 10O4px 10O5pz 10O5py 10O5px 10O6pz 10O6py 10O6px 10O7pz 67 10O7py 10O7px 10O8pz 10O8py 10O8px 10O1d-2 10O1d-1 10O1d0 10O1d+1 10O1d+2 68 10O2d-2 10O2d-1 10O2d0 10O2d+1 10O2d+2 10O3d-2 10O3d-1 10O3d0 10O3d+1 10O3d+2 69 10O4d-2 10O4d-1 10O4d0 10O4d+1 10O4d+2 10O5d-2 10O5d-1 10O5d0 10O5d+1 10O5d+2 70 10O6d-2 10O6d-1 10O6d0 10O6d+1 10O6d+2 10O1f-3 10O1f-2 10O1f-1 10O1f0 10O1f+1 71 10O1f+2 10O1f+3 10O2f-3 10O2f-2 10O2f-1 10O2f0 10O2f+1 10O2f+2 10O2f+3 10O3f-3 72 10O3f-2 10O3f-1 10O3f0 10O3f+1 10O3f+2 10O3f+3 10O1g-4 10O1g-3 10O1g-2 10O1g-1 73 10O1g0 10O1g+1 10O1g+2 10O1g+3 10O1g+4 10O2g-4 10O2g-3 10O2g-2 10O2g-1 10O2g0 74 10O2g+1 10O2g+2 10O2g+3 10O2g+4 11H1s 11H2s 11H3s 11H4s 11H1pz 11H1py 75 11H1px 11H2pz 11H2py 11H2px 11H3pz 11H3py 11H3px 11H1d-2 11H1d-1 11H1d0 76 11H1d+1 11H1d+2 11H2d-2 11H2d-1 11H2d0 11H2d+1 11H2d+2 11H1f-3 11H1f-2 11H1f-1 77 11H1f0 11H1f+1 11H1f+2 11H1f+3 12C1s 12C2s 12C3s 12C4s 12C5s 12C6s 78 12C7s 12C8s 12C9s 12C10s 12C11s 12C1pz 12C1py 12C1px 12C2pz 12C2py 79 12C2px 12C3pz 12C3py 12C3px 12C4pz 12C4py 12C4px 12C5pz 12C5py 12C5px 80 12C6pz 12C6py 12C6px 12C7pz 12C7py 12C7px 12C8pz 12C8py 12C8px 12C1d-2 81 12C1d-1 12C1d0 12C1d+1 12C1d+2 12C2d-2 12C2d-1 12C2d0 12C2d+1 12C2d+2 12C3d-2 82 12C3d-1 12C3d0 12C3d+1 12C3d+2 12C4d-2 12C4d-1 12C4d0 12C4d+1 12C4d+2 12C5d-2 83 12C5d-1 12C5d0 12C5d+1 12C5d+2 12C6d-2 12C6d-1 12C6d0 12C6d+1 12C6d+2 12C1f-3 84 12C1f-2 12C1f-1 12C1f0 12C1f+1 12C1f+2 12C1f+3 12C2f-3 12C2f-2 12C2f-1 12C2f0 85 12C2f+1 12C2f+2 12C2f+3 12C3f-3 12C3f-2 12C3f-1 12C3f0 12C3f+1 12C3f+2 12C3f+3 86 12C1g-4 12C1g-3 12C1g-2 12C1g-1 12C1g0 12C1g+1 12C1g+2 12C1g+3 12C1g+4 12C2g-4 87 12C2g-3 12C2g-2 12C2g-1 12C2g0 12C2g+1 12C2g+2 12C2g+3 12C2g+4 13H1s 13H2s 88 13H3s 13H4s 13H1pz 13H1py 13H1px 13H2pz 13H2py 13H2px 13H3pz 13H3py 89 13H3px 13H1d-2 13H1d-1 13H1d0 13H1d+1 13H1d+2 13H2d-2 13H2d-1 13H2d0 13H2d+1 90 13H2d+2 13H1f-3 13H1f-2 13H1f-1 13H1f0 13H1f+1 13H1f+2 13H1f+3 14C1s 14C2s 91 14C3s 14C4s 14C5s 14C6s 14C7s 14C8s 14C9s 14C10s 14C11s 14C1pz 92 14C1py 14C1px 14C2pz 14C2py 14C2px 14C3pz 14C3py 14C3px 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86C2g-4 86C2g-3 86C2g-2 86C2g-1 86C2g0 86C2g+1 86C2g+2 86C2g+3 86C2g+4 665 87C1s 87C2s 87C3s 87C4s 87C5s 87C6s 87C7s 87C8s 87C9s 87C10s 666 87C11s 87C1pz 87C1py 87C1px 87C2pz 87C2py 87C2px 87C3pz 87C3py 87C3px 667 87C4pz 87C4py 87C4px 87C5pz 87C5py 87C5px 87C6pz 87C6py 87C6px 87C7pz 668 87C7py 87C7px 87C8pz 87C8py 87C8px 87C1d-2 87C1d-1 87C1d0 87C1d+1 87C1d+2 669 87C2d-2 87C2d-1 87C2d0 87C2d+1 87C2d+2 87C3d-2 87C3d-1 87C3d0 87C3d+1 87C3d+2 670 87C4d-2 87C4d-1 87C4d0 87C4d+1 87C4d+2 87C5d-2 87C5d-1 87C5d0 87C5d+1 87C5d+2 671 87C6d-2 87C6d-1 87C6d0 87C6d+1 87C6d+2 87C1f-3 87C1f-2 87C1f-1 87C1f0 87C1f+1 672 87C1f+2 87C1f+3 87C2f-3 87C2f-2 87C2f-1 87C2f0 87C2f+1 87C2f+2 87C2f+3 87C3f-3 673 87C3f-2 87C3f-1 87C3f0 87C3f+1 87C3f+2 87C3f+3 87C1g-4 87C1g-3 87C1g-2 87C1g-1 674 87C1g0 87C1g+1 87C1g+2 87C1g+3 87C1g+4 87C2g-4 87C2g-3 87C2g-2 87C2g-1 87C2g0 675 87C2g+1 87C2g+2 87C2g+3 87C2g+4 88C1s 88C2s 88C3s 88C4s 88C5s 88C6s 676 88C7s 88C8s 88C9s 88C10s 88C11s 88C1pz 88C1py 88C1px 88C2pz 88C2py 677 88C2px 88C3pz 88C3py 88C3px 88C4pz 88C4py 88C4px 88C5pz 88C5py 88C5px 678 88C6pz 88C6py 88C6px 88C7pz 88C7py 88C7px 88C8pz 88C8py 88C8px 88C1d-2 679 88C1d-1 88C1d0 88C1d+1 88C1d+2 88C2d-2 88C2d-1 88C2d0 88C2d+1 88C2d+2 88C3d-2 680 88C3d-1 88C3d0 88C3d+1 88C3d+2 88C4d-2 88C4d-1 88C4d0 88C4d+1 88C4d+2 88C5d-2 681 88C5d-1 88C5d0 88C5d+1 88C5d+2 88C6d-2 88C6d-1 88C6d0 88C6d+1 88C6d+2 88C1f-3 682 88C1f-2 88C1f-1 88C1f0 88C1f+1 88C1f+2 88C1f+3 88C2f-3 88C2f-2 88C2f-1 88C2f0 683 88C2f+1 88C2f+2 88C2f+3 88C3f-3 88C3f-2 88C3f-1 88C3f0 88C3f+1 88C3f+2 88C3f+3 684 88C1g-4 88C1g-3 88C1g-2 88C1g-1 88C1g0 88C1g+1 88C1g+2 88C1g+3 88C1g+4 88C2g-4 685 88C2g-3 88C2g-2 88C2g-1 88C2g0 88C2g+1 88C2g+2 88C2g+3 88C2g+4 89N1s 89N2s 686 89N3s 89N4s 89N5s 89N6s 89N7s 89N8s 89N9s 89N10s 89N11s 89N1pz 687 89N1py 89N1px 89N2pz 89N2py 89N2px 89N3pz 89N3py 89N3px 89N4pz 89N4py 688 89N4px 89N5pz 89N5py 89N5px 89N6pz 89N6py 89N6px 89N7pz 89N7py 89N7px 689 89N8pz 89N8py 89N8px 89N1d-2 89N1d-1 89N1d0 89N1d+1 89N1d+2 89N2d-2 89N2d-1 690 89N2d0 89N2d+1 89N2d+2 89N3d-2 89N3d-1 89N3d0 89N3d+1 89N3d+2 89N4d-2 89N4d-1 691 89N4d0 89N4d+1 89N4d+2 89N5d-2 89N5d-1 89N5d0 89N5d+1 89N5d+2 89N6d-2 89N6d-1 692 89N6d0 89N6d+1 89N6d+2 89N1f-3 89N1f-2 89N1f-1 89N1f0 89N1f+1 89N1f+2 89N1f+3 693 89N2f-3 89N2f-2 89N2f-1 89N2f0 89N2f+1 89N2f+2 89N2f+3 89N3f-3 89N3f-2 89N3f-1 694 89N3f0 89N3f+1 89N3f+2 89N3f+3 89N1g-4 89N1g-3 89N1g-2 89N1g-1 89N1g0 89N1g+1 695 89N1g+2 89N1g+3 89N1g+4 89N2g-4 89N2g-3 89N2g-2 89N2g-1 89N2g0 89N2g+1 89N2g+2 696 89N2g+3 89N2g+4 90C1s 90C2s 90C3s 90C4s 90C5s 90C6s 90C7s 90C8s 697 90C9s 90C10s 90C11s 90C1pz 90C1py 90C1px 90C2pz 90C2py 90C2px 90C3pz 698 90C3py 90C3px 90C4pz 90C4py 90C4px 90C5pz 90C5py 90C5px 90C6pz 90C6py 699 90C6px 90C7pz 90C7py 90C7px 90C8pz 90C8py 90C8px 90C1d-2 90C1d-1 90C1d0 700 90C1d+1 90C1d+2 90C2d-2 90C2d-1 90C2d0 90C2d+1 90C2d+2 90C3d-2 90C3d-1 90C3d0 701 90C3d+1 90C3d+2 90C4d-2 90C4d-1 90C4d0 90C4d+1 90C4d+2 90C5d-2 90C5d-1 90C5d0 702 90C5d+1 90C5d+2 90C6d-2 90C6d-1 90C6d0 90C6d+1 90C6d+2 90C1f-3 90C1f-2 90C1f-1 703 90C1f0 90C1f+1 90C1f+2 90C1f+3 90C2f-3 90C2f-2 90C2f-1 90C2f0 90C2f+1 90C2f+2 704 90C2f+3 90C3f-3 90C3f-2 90C3f-1 90C3f0 90C3f+1 90C3f+2 90C3f+3 90C1g-4 90C1g-3 705 90C1g-2 90C1g-1 90C1g0 90C1g+1 90C1g+2 90C1g+3 90C1g+4 90C2g-4 90C2g-3 90C2g-2 706 90C2g-1 90C2g0 90C2g+1 90C2g+2 90C2g+3 90C2g+4 91C1s 91C2s 91C3s 91C4s 707 91C5s 91C6s 91C7s 91C8s 91C9s 91C10s 91C11s 91C1pz 91C1py 91C1px 708 91C2pz 91C2py 91C2px 91C3pz 91C3py 91C3px 91C4pz 91C4py 91C4px 91C5pz 709 91C5py 91C5px 91C6pz 91C6py 91C6px 91C7pz 91C7py 91C7px 91C8pz 91C8py 710 91C8px 91C1d-2 91C1d-1 91C1d0 91C1d+1 91C1d+2 91C2d-2 91C2d-1 91C2d0 91C2d+1 711 91C2d+2 91C3d-2 91C3d-1 91C3d0 91C3d+1 91C3d+2 91C4d-2 91C4d-1 91C4d0 91C4d+1 712 91C4d+2 91C5d-2 91C5d-1 91C5d0 91C5d+1 91C5d+2 91C6d-2 91C6d-1 91C6d0 91C6d+1 713 91C6d+2 91C1f-3 91C1f-2 91C1f-1 91C1f0 91C1f+1 91C1f+2 91C1f+3 91C2f-3 91C2f-2 714 91C2f-1 91C2f0 91C2f+1 91C2f+2 91C2f+3 91C3f-3 91C3f-2 91C3f-1 91C3f0 91C3f+1 715 91C3f+2 91C3f+3 91C1g-4 91C1g-3 91C1g-2 91C1g-1 91C1g0 91C1g+1 91C1g+2 91C1g+3 716 91C1g+4 91C2g-4 91C2g-3 91C2g-2 91C2g-1 91C2g0 91C2g+1 91C2g+2 91C2g+3 91C2g+4 717 92H1s 92H2s 92H3s 92H4s 92H1pz 92H1py 92H1px 92H2pz 92H2py 92H2px 718 92H3pz 92H3py 92H3px 92H1d-2 92H1d-1 92H1d0 92H1d+1 92H1d+2 92H2d-2 92H2d-1 719 92H2d0 92H2d+1 92H2d+2 92H1f-3 92H1f-2 92H1f-1 92H1f0 92H1f+1 92H1f+2 92H1f+3 720 93H1s 93H2s 93H3s 93H4s 93H1pz 93H1py 93H1px 93H2pz 93H2py 93H2px 721 93H3pz 93H3py 93H3px 93H1d-2 93H1d-1 93H1d0 93H1d+1 93H1d+2 93H2d-2 93H2d-1 722 93H2d0 93H2d+1 93H2d+2 93H1f-3 93H1f-2 93H1f-1 93H1f0 93H1f+1 93H1f+2 93H1f+3 723 94H1s 94H2s 94H3s 94H4s 94H1pz 94H1py 94H1px 94H2pz 94H2py 94H2px 724 94H3pz 94H3py 94H3px 94H1d-2 94H1d-1 94H1d0 94H1d+1 94H1d+2 94H2d-2 94H2d-1 725 94H2d0 94H2d+1 94H2d+2 94H1f-3 94H1f-2 94H1f-1 94H1f0 94H1f+1 94H1f+2 94H1f+3 726 95H1s 95H2s 95H3s 95H4s 95H1pz 95H1py 95H1px 95H2pz 95H2py 95H2px 727 95H3pz 95H3py 95H3px 95H1d-2 95H1d-1 95H1d0 95H1d+1 95H1d+2 95H2d-2 95H2d-1 728 95H2d0 95H2d+1 95H2d+2 95H1f-3 95H1f-2 95H1f-1 95H1f0 95H1f+1 95H1f+2 95H1f+3 729 96H1s 96H2s 96H3s 96H4s 96H1pz 96H1py 96H1px 96H2pz 96H2py 96H2px 730 96H3pz 96H3py 96H3px 96H1d-2 96H1d-1 96H1d0 96H1d+1 96H1d+2 96H2d-2 96H2d-1 731 96H2d0 96H2d+1 96H2d+2 96H1f-3 96H1f-2 96H1f-1 96H1f0 96H1f+1 96H1f+2 96H1f+3 732 97H1s 97H2s 97H3s 97H4s 97H1pz 97H1py 97H1px 97H2pz 97H2py 97H2px 733 97H3pz 97H3py 97H3px 97H1d-2 97H1d-1 97H1d0 97H1d+1 97H1d+2 97H2d-2 97H2d-1 734 97H2d0 97H2d+1 97H2d+2 97H1f-3 97H1f-2 97H1f-1 97H1f0 97H1f+1 97H1f+2 97H1f+3 735 98H1s 98H2s 98H3s 98H4s 98H1pz 98H1py 98H1px 98H2pz 98H2py 98H2px 736 98H3pz 98H3py 98H3px 98H1d-2 98H1d-1 98H1d0 98H1d+1 98H1d+2 98H2d-2 98H2d-1 737 98H2d0 98H2d+1 98H2d+2 98H1f-3 98H1f-2 98H1f-1 98H1f0 98H1f+1 98H1f+2 98H1f+3 738 99H1s 99H2s 99H3s 99H4s 99H1pz 99H1py 99H1px 99H2pz 99H2py 99H2px 739 99H3pz 99H3py 99H3px 99H1d-2 99H1d-1 99H1d0 99H1d+1 99H1d+2 99H2d-2 99H2d-1 740 99H2d0 99H2d+1 99H2d+2 99H1f-3 99H1f-2 99H1f-1 99H1f0 99H1f+1 99H1f+2 99H1f+3 741 100H1s 100H2s 100H3s 100H4s 100H1pz 100H1py 100H1px 100H2pz 100H2py 100H2px 742 100H3pz 100H3py 100H3px 100H1d-2 100H1d-1 100H1d0 100H1d+1 100H1d+2 100H2d-2 100H2d-1 743 100H2d0 100H2d+1 100H2d+2 100H1f-3 100H1f-2 100H1f-1 100H1f0 100H1f+1 100H1f+2 100H1f+3 744 101H1s 101H2s 101H3s 101H4s 101H1pz 101H1py 101H1px 101H2pz 101H2py 101H2px 745 101H3pz 101H3py 101H3px 101H1d-2 101H1d-1 101H1d0 101H1d+1 101H1d+2 101H2d-2 101H2d-1 746 101H2d0 101H2d+1 101H2d+2 101H1f-3 101H1f-2 101H1f-1 101H1f0 101H1f+1 101H1f+2 101H1f+3 747 102H1s 102H2s 102H3s 102H4s 102H1pz 102H1py 102H1px 102H2pz 102H2py 102H2px 748 102H3pz 102H3py 102H3px 102H1d-2 102H1d-1 102H1d0 102H1d+1 102H1d+2 102H2d-2 102H2d-1 749 102H2d0 102H2d+1 102H2d+2 102H1f-3 102H1f-2 102H1f-1 102H1f0 102H1f+1 102H1f+2 102H1f+3 750 103H1s 103H2s 103H3s 103H4s 103H1pz 103H1py 103H1px 103H2pz 103H2py 103H2px 751 103H3pz 103H3py 103H3px 103H1d-2 103H1d-1 103H1d0 103H1d+1 103H1d+2 103H2d-2 103H2d-1 752 103H2d0 103H2d+1 103H2d+2 103H1f-3 103H1f-2 103H1f-1 103H1f0 103H1f+1 103H1f+2 103H1f+3 753 104H1s 104H2s 104H3s 104H4s 104H1pz 104H1py 104H1px 104H2pz 104H2py 104H2px 754 104H3pz 104H3py 104H3px 104H1d-2 104H1d-1 104H1d0 104H1d+1 104H1d+2 104H2d-2 104H2d-1 755 104H2d0 104H2d+1 104H2d+2 104H1f-3 104H1f-2 104H1f-1 104H1f0 104H1f+1 104H1f+2 104H1f+3 756 105H1s 105H2s 105H3s 105H4s 105H1pz 105H1py 105H1px 105H2pz 105H2py 105H2px 757 105H3pz 105H3py 105H3px 105H1d-2 105H1d-1 105H1d0 105H1d+1 105H1d+2 105H2d-2 105H2d-1 758 105H2d0 105H2d+1 105H2d+2 105H1f-3 105H1f-2 105H1f-1 105H1f0 105H1f+1 105H1f+2 105H1f+3 759 106H1s 106H2s 106H3s 106H4s 106H1pz 106H1py 106H1px 106H2pz 106H2py 106H2px 760 106H3pz 106H3py 106H3px 106H1d-2 106H1d-1 106H1d0 106H1d+1 106H1d+2 106H2d-2 106H2d-1 761 106H2d0 106H2d+1 106H2d+2 106H1f-3 106H1f-2 106H1f-1 106H1f0 106H1f+1 106H1f+2 106H1f+3 762 107H1s 107H2s 107H3s 107H4s 107H1pz 107H1py 107H1px 107H2pz 107H2py 107H2px 763 107H3pz 107H3py 107H3px 107H1d-2 107H1d-1 107H1d0 107H1d+1 107H1d+2 107H2d-2 107H2d-1 764 107H2d0 107H2d+1 107H2d+2 107H1f-3 107H1f-2 107H1f-1 107H1f0 107H1f+1 107H1f+2 107H1f+3 765 108H1s 108H2s 108H3s 108H4s 108H1pz 108H1py 108H1px 108H2pz 108H2py 108H2px 766 108H3pz 108H3py 108H3px 108H1d-2 108H1d-1 108H1d0 108H1d+1 108H1d+2 108H2d-2 108H2d-1 767 108H2d0 108H2d+1 108H2d+2 108H1f-3 108H1f-2 108H1f-1 108H1f0 108H1f+1 108H1f+2 108H1f+3 768 109H1s 109H2s 109H3s 109H4s 109H1pz 109H1py 109H1px 109H2pz 109H2py 109H2px 769 109H3pz 109H3py 109H3px 109H1d-2 109H1d-1 109H1d0 109H1d+1 109H1d+2 109H2d-2 109H2d-1 770 109H2d0 109H2d+1 109H2d+2 109H1f-3 109H1f-2 109H1f-1 109H1f0 109H1f+1 109H1f+2 109H1f+3 Maximum number of basis functions per shell: 30 Total number of basis functions: 7710 Fitting basis set for the correlation calculation: 1 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 2 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 3 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 4 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 5 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 6 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 7 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 8 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 9 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 10 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 11 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 12 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 13 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 14 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 15 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 16 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 17 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 18 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 19 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 20 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 21 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 22 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 23 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 24 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 25 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 26 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 27 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 28 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 29 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 30 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 31 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 32 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 33 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 34 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 35 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 36 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 37 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 38 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 39 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 40 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 41 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 42 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 43 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 44 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 45 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 46 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 47 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 48 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 49 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 50 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 51 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 52 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 53 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 54 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 55 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 56 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 57 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 58 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 59 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 60 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 61 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 62 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 63 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 64 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 65 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 66 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 67 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 68 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 69 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 70 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 71 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 72 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 73 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 74 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 75 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 76 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 77 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 78 O aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 79 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 80 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 81 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 82 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 83 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 84 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 85 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 86 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 87 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 88 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 89 N aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 90 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 91 C aug-cc-pvtz-ri [ 9s 7p 6d 4f 2g | 9s 7p 6d 4f 2g ] 92 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 93 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 94 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 95 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 96 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 97 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 98 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 99 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 100 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 101 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 102 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 103 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 104 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 105 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 106 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 107 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 108 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] 109 H cc-pvtz-ri [ 4s 3p 2d 1f | 4s 3p 2d 1f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1C1s 1C2s 1C3s 1C4s 1C5s 1C6s 1C7s 1C8s 1C9s 1C1pz 1 1C1py 1C1px 1C2pz 1C2py 1C2px 1C3pz 1C3py 1C3px 1C4pz 1C4py 2 1C4px 1C5pz 1C5py 1C5px 1C6pz 1C6py 1C6px 1C7pz 1C7py 1C7px 3 1C1d-2 1C1d-1 1C1d0 1C1d+1 1C1d+2 1C2d-2 1C2d-1 1C2d0 1C2d+1 1C2d+2 4 1C3d-2 1C3d-1 1C3d0 1C3d+1 1C3d+2 1C4d-2 1C4d-1 1C4d0 1C4d+1 1C4d+2 5 1C5d-2 1C5d-1 1C5d0 1C5d+1 1C5d+2 1C6d-2 1C6d-1 1C6d0 1C6d+1 1C6d+2 6 1C1f-3 1C1f-2 1C1f-1 1C1f0 1C1f+1 1C1f+2 1C1f+3 1C2f-3 1C2f-2 1C2f-1 7 1C2f0 1C2f+1 1C2f+2 1C2f+3 1C3f-3 1C3f-2 1C3f-1 1C3f0 1C3f+1 1C3f+2 8 1C3f+3 1C4f-3 1C4f-2 1C4f-1 1C4f0 1C4f+1 1C4f+2 1C4f+3 1C1g-4 1C1g-3 9 1C1g-2 1C1g-1 1C1g0 1C1g+1 1C1g+2 1C1g+3 1C1g+4 1C2g-4 1C2g-3 1C2g-2 10 1C2g-1 1C2g0 1C2g+1 1C2g+2 1C2g+3 1C2g+4 2H1s 2H2s 2H3s 2H4s 11 2H1pz 2H1py 2H1px 2H2pz 2H2py 2H2px 2H3pz 2H3py 2H3px 2H1d-2 12 2H1d-1 2H1d0 2H1d+1 2H1d+2 2H2d-2 2H2d-1 2H2d0 2H2d+1 2H2d+2 2H1f-3 13 2H1f-2 2H1f-1 2H1f0 2H1f+1 2H1f+2 2H1f+3 3H1s 3H2s 3H3s 3H4s 14 3H1pz 3H1py 3H1px 3H2pz 3H2py 3H2px 3H3pz 3H3py 3H3px 3H1d-2 15 3H1d-1 3H1d0 3H1d+1 3H1d+2 3H2d-2 3H2d-1 3H2d0 3H2d+1 3H2d+2 3H1f-3 16 3H1f-2 3H1f-1 3H1f0 3H1f+1 3H1f+2 3H1f+3 4C1s 4C2s 4C3s 4C4s 17 4C5s 4C6s 4C7s 4C8s 4C9s 4C1pz 4C1py 4C1px 4C2pz 4C2py 18 4C2px 4C3pz 4C3py 4C3px 4C4pz 4C4py 4C4px 4C5pz 4C5py 4C5px 19 4C6pz 4C6py 4C6px 4C7pz 4C7py 4C7px 4C1d-2 4C1d-1 4C1d0 4C1d+1 20 4C1d+2 4C2d-2 4C2d-1 4C2d0 4C2d+1 4C2d+2 4C3d-2 4C3d-1 4C3d0 4C3d+1 21 4C3d+2 4C4d-2 4C4d-1 4C4d0 4C4d+1 4C4d+2 4C5d-2 4C5d-1 4C5d0 4C5d+1 22 4C5d+2 4C6d-2 4C6d-1 4C6d0 4C6d+1 4C6d+2 4C1f-3 4C1f-2 4C1f-1 4C1f0 23 4C1f+1 4C1f+2 4C1f+3 4C2f-3 4C2f-2 4C2f-1 4C2f0 4C2f+1 4C2f+2 4C2f+3 24 4C3f-3 4C3f-2 4C3f-1 4C3f0 4C3f+1 4C3f+2 4C3f+3 4C4f-3 4C4f-2 4C4f-1 25 4C4f0 4C4f+1 4C4f+2 4C4f+3 4C1g-4 4C1g-3 4C1g-2 4C1g-1 4C1g0 4C1g+1 26 4C1g+2 4C1g+3 4C1g+4 4C2g-4 4C2g-3 4C2g-2 4C2g-1 4C2g0 4C2g+1 4C2g+2 27 4C2g+3 4C2g+4 5C1s 5C2s 5C3s 5C4s 5C5s 5C6s 5C7s 5C8s 28 5C9s 5C1pz 5C1py 5C1px 5C2pz 5C2py 5C2px 5C3pz 5C3py 5C3px 29 5C4pz 5C4py 5C4px 5C5pz 5C5py 5C5px 5C6pz 5C6py 5C6px 5C7pz 30 5C7py 5C7px 5C1d-2 5C1d-1 5C1d0 5C1d+1 5C1d+2 5C2d-2 5C2d-1 5C2d0 31 5C2d+1 5C2d+2 5C3d-2 5C3d-1 5C3d0 5C3d+1 5C3d+2 5C4d-2 5C4d-1 5C4d0 32 5C4d+1 5C4d+2 5C5d-2 5C5d-1 5C5d0 5C5d+1 5C5d+2 5C6d-2 5C6d-1 5C6d0 33 5C6d+1 5C6d+2 5C1f-3 5C1f-2 5C1f-1 5C1f0 5C1f+1 5C1f+2 5C1f+3 5C2f-3 34 5C2f-2 5C2f-1 5C2f0 5C2f+1 5C2f+2 5C2f+3 5C3f-3 5C3f-2 5C3f-1 5C3f0 35 5C3f+1 5C3f+2 5C3f+3 5C4f-3 5C4f-2 5C4f-1 5C4f0 5C4f+1 5C4f+2 5C4f+3 36 5C1g-4 5C1g-3 5C1g-2 5C1g-1 5C1g0 5C1g+1 5C1g+2 5C1g+3 5C1g+4 5C2g-4 37 5C2g-3 5C2g-2 5C2g-1 5C2g0 5C2g+1 5C2g+2 5C2g+3 5C2g+4 6H1s 6H2s 38 6H3s 6H4s 6H1pz 6H1py 6H1px 6H2pz 6H2py 6H2px 6H3pz 6H3py 39 6H3px 6H1d-2 6H1d-1 6H1d0 6H1d+1 6H1d+2 6H2d-2 6H2d-1 6H2d0 6H2d+1 40 6H2d+2 6H1f-3 6H1f-2 6H1f-1 6H1f0 6H1f+1 6H1f+2 6H1f+3 7C1s 7C2s 41 7C3s 7C4s 7C5s 7C6s 7C7s 7C8s 7C9s 7C1pz 7C1py 7C1px 42 7C2pz 7C2py 7C2px 7C3pz 7C3py 7C3px 7C4pz 7C4py 7C4px 7C5pz 43 7C5py 7C5px 7C6pz 7C6py 7C6px 7C7pz 7C7py 7C7px 7C1d-2 7C1d-1 44 7C1d0 7C1d+1 7C1d+2 7C2d-2 7C2d-1 7C2d0 7C2d+1 7C2d+2 7C3d-2 7C3d-1 45 7C3d0 7C3d+1 7C3d+2 7C4d-2 7C4d-1 7C4d0 7C4d+1 7C4d+2 7C5d-2 7C5d-1 46 7C5d0 7C5d+1 7C5d+2 7C6d-2 7C6d-1 7C6d0 7C6d+1 7C6d+2 7C1f-3 7C1f-2 47 7C1f-1 7C1f0 7C1f+1 7C1f+2 7C1f+3 7C2f-3 7C2f-2 7C2f-1 7C2f0 7C2f+1 48 7C2f+2 7C2f+3 7C3f-3 7C3f-2 7C3f-1 7C3f0 7C3f+1 7C3f+2 7C3f+3 7C4f-3 49 7C4f-2 7C4f-1 7C4f0 7C4f+1 7C4f+2 7C4f+3 7C1g-4 7C1g-3 7C1g-2 7C1g-1 50 7C1g0 7C1g+1 7C1g+2 7C1g+3 7C1g+4 7C2g-4 7C2g-3 7C2g-2 7C2g-1 7C2g0 51 7C2g+1 7C2g+2 7C2g+3 7C2g+4 8H1s 8H2s 8H3s 8H4s 8H1pz 8H1py 52 8H1px 8H2pz 8H2py 8H2px 8H3pz 8H3py 8H3px 8H1d-2 8H1d-1 8H1d0 53 8H1d+1 8H1d+2 8H2d-2 8H2d-1 8H2d0 8H2d+1 8H2d+2 8H1f-3 8H1f-2 8H1f-1 54 8H1f0 8H1f+1 8H1f+2 8H1f+3 9C1s 9C2s 9C3s 9C4s 9C5s 9C6s 55 9C7s 9C8s 9C9s 9C1pz 9C1py 9C1px 9C2pz 9C2py 9C2px 9C3pz 56 9C3py 9C3px 9C4pz 9C4py 9C4px 9C5pz 9C5py 9C5px 9C6pz 9C6py 57 9C6px 9C7pz 9C7py 9C7px 9C1d-2 9C1d-1 9C1d0 9C1d+1 9C1d+2 9C2d-2 58 9C2d-1 9C2d0 9C2d+1 9C2d+2 9C3d-2 9C3d-1 9C3d0 9C3d+1 9C3d+2 9C4d-2 59 9C4d-1 9C4d0 9C4d+1 9C4d+2 9C5d-2 9C5d-1 9C5d0 9C5d+1 9C5d+2 9C6d-2 60 9C6d-1 9C6d0 9C6d+1 9C6d+2 9C1f-3 9C1f-2 9C1f-1 9C1f0 9C1f+1 9C1f+2 61 9C1f+3 9C2f-3 9C2f-2 9C2f-1 9C2f0 9C2f+1 9C2f+2 9C2f+3 9C3f-3 9C3f-2 62 9C3f-1 9C3f0 9C3f+1 9C3f+2 9C3f+3 9C4f-3 9C4f-2 9C4f-1 9C4f0 9C4f+1 63 9C4f+2 9C4f+3 9C1g-4 9C1g-3 9C1g-2 9C1g-1 9C1g0 9C1g+1 9C1g+2 9C1g+3 64 9C1g+4 9C2g-4 9C2g-3 9C2g-2 9C2g-1 9C2g0 9C2g+1 9C2g+2 9C2g+3 9C2g+4 65 10O1s 10O2s 10O3s 10O4s 10O5s 10O6s 10O7s 10O8s 10O9s 10O1pz 66 10O1py 10O1px 10O2pz 10O2py 10O2px 10O3pz 10O3py 10O3px 10O4pz 10O4py 67 10O4px 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98H1f+2 98H1f+3 750 99H1s 99H2s 99H3s 99H4s 99H1pz 99H1py 99H1px 99H2pz 99H2py 99H2px 751 99H3pz 99H3py 99H3px 99H1d-2 99H1d-1 99H1d0 99H1d+1 99H1d+2 99H2d-2 99H2d-1 752 99H2d0 99H2d+1 99H2d+2 99H1f-3 99H1f-2 99H1f-1 99H1f0 99H1f+1 99H1f+2 99H1f+3 753 100H1s 100H2s 100H3s 100H4s 100H1pz 100H1py 100H1px 100H2pz 100H2py 100H2px 754 100H3pz 100H3py 100H3px 100H1d-2 100H1d-1 100H1d0 100H1d+1 100H1d+2 100H2d-2 100H2d-1 755 100H2d0 100H2d+1 100H2d+2 100H1f-3 100H1f-2 100H1f-1 100H1f0 100H1f+1 100H1f+2 100H1f+3 756 101H1s 101H2s 101H3s 101H4s 101H1pz 101H1py 101H1px 101H2pz 101H2py 101H2px 757 101H3pz 101H3py 101H3px 101H1d-2 101H1d-1 101H1d0 101H1d+1 101H1d+2 101H2d-2 101H2d-1 758 101H2d0 101H2d+1 101H2d+2 101H1f-3 101H1f-2 101H1f-1 101H1f0 101H1f+1 101H1f+2 101H1f+3 759 102H1s 102H2s 102H3s 102H4s 102H1pz 102H1py 102H1px 102H2pz 102H2py 102H2px 760 102H3pz 102H3py 102H3px 102H1d-2 102H1d-1 102H1d0 102H1d+1 102H1d+2 102H2d-2 102H2d-1 761 102H2d0 102H2d+1 102H2d+2 102H1f-3 102H1f-2 102H1f-1 102H1f0 102H1f+1 102H1f+2 102H1f+3 762 103H1s 103H2s 103H3s 103H4s 103H1pz 103H1py 103H1px 103H2pz 103H2py 103H2px 763 103H3pz 103H3py 103H3px 103H1d-2 103H1d-1 103H1d0 103H1d+1 103H1d+2 103H2d-2 103H2d-1 764 103H2d0 103H2d+1 103H2d+2 103H1f-3 103H1f-2 103H1f-1 103H1f0 103H1f+1 103H1f+2 103H1f+3 765 104H1s 104H2s 104H3s 104H4s 104H1pz 104H1py 104H1px 104H2pz 104H2py 104H2px 766 104H3pz 104H3py 104H3px 104H1d-2 104H1d-1 104H1d0 104H1d+1 104H1d+2 104H2d-2 104H2d-1 767 104H2d0 104H2d+1 104H2d+2 104H1f-3 104H1f-2 104H1f-1 104H1f0 104H1f+1 104H1f+2 104H1f+3 768 105H1s 105H2s 105H3s 105H4s 105H1pz 105H1py 105H1px 105H2pz 105H2py 105H2px 769 105H3pz 105H3py 105H3px 105H1d-2 105H1d-1 105H1d0 105H1d+1 105H1d+2 105H2d-2 105H2d-1 770 105H2d0 105H2d+1 105H2d+2 105H1f-3 105H1f-2 105H1f-1 105H1f0 105H1f+1 105H1f+2 105H1f+3 771 106H1s 106H2s 106H3s 106H4s 106H1pz 106H1py 106H1px 106H2pz 106H2py 106H2px 772 106H3pz 106H3py 106H3px 106H1d-2 106H1d-1 106H1d0 106H1d+1 106H1d+2 106H2d-2 106H2d-1 773 106H2d0 106H2d+1 106H2d+2 106H1f-3 106H1f-2 106H1f-1 106H1f0 106H1f+1 106H1f+2 106H1f+3 774 107H1s 107H2s 107H3s 107H4s 107H1pz 107H1py 107H1px 107H2pz 107H2py 107H2px 775 107H3pz 107H3py 107H3px 107H1d-2 107H1d-1 107H1d0 107H1d+1 107H1d+2 107H2d-2 107H2d-1 776 107H2d0 107H2d+1 107H2d+2 107H1f-3 107H1f-2 107H1f-1 107H1f0 107H1f+1 107H1f+2 107H1f+3 777 108H1s 108H2s 108H3s 108H4s 108H1pz 108H1py 108H1px 108H2pz 108H2py 108H2px 778 108H3pz 108H3py 108H3px 108H1d-2 108H1d-1 108H1d0 108H1d+1 108H1d+2 108H2d-2 108H2d-1 779 108H2d0 108H2d+1 108H2d+2 108H1f-3 108H1f-2 108H1f-1 108H1f0 108H1f+1 108H1f+2 108H1f+3 780 109H1s 109H2s 109H3s 109H4s 109H1pz 109H1py 109H1px 109H2pz 109H2py 109H2px 781 109H3pz 109H3py 109H3px 109H1d-2 109H1d-1 109H1d0 109H1d+1 109H1d+2 109H2d-2 109H2d-1 782 109H2d0 109H2d+1 109H2d+2 109H1f-3 109H1f-2 109H1f-1 109H1f0 109H1f+1 109H1f+2 109H1f+3 Maximum number of basis functions per shell: 30 Total number of basis functions: 7830 Calculation of two-center Coulomb integrals... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 0.034 Wall time [min]: 0.017 ************************ 2017-06-09 14:10:11 ************************* Executing drpa... Three-index integral transformation and DF-dRPA calculation Allocation of 31.2 Gbytes of memory... Constructing PAOs... CPU time [min]: 0.069 Wall time [min]: 0.014 Executing the Boughton-Pulay algorithm... with occ/virt MO completeness: 0.9850000000 0.9800000000 MO Natoms Completeness Atoms 1 5 0.998455 1 5 14 66 103 2 2 0.993643 54 108 3 3 0.992209 73 74 75 4 10 0.986394 1 4 5 12 14 57 59 64 65 66 5 8 0.985956 59 60 64 74 76 77 79 90 6 5 0.999009 82 83 84 85 87 7 5 0.990481 60 62 63 64 65 8 2 0.997154 43 44 9 4 0.998616 59 77 78 79 10 2 0.990630 74 75 11 3 0.992160 58 59 79 12 9 0.985289 57 59 64 65 77 79 80 81 89 13 2 0.991787 36 40 14 4 0.986068 81 85 87 88 15 8 0.997756 57 58 59 60 63 64 65 66 16 4 0.987660 57 66 67 81 17 2 0.988715 66 67 18 2 0.992354 4 5 19 7 0.996729 56 57 59 64 65 66 67 20 3 0.989335 47 50 51 21 9 0.998797 81 85 87 88 89 90 91 101 109 22 7 0.995669 59 64 77 78 79 80 81 23 3 0.991049 47 50 52 24 2 0.996552 9 10 25 4 0.992162 20 22 24 27 26 3 0.986829 65 66 67 27 5 0.996804 79 81 88 89 90 28 8 0.986543 57 58 59 60 62 64 65 66 29 5 0.998266 79 80 81 82 88 30 5 0.985812 73 74 79 88 90 31 5 0.999516 60 61 62 63 64 32 3 0.994078 81 87 88 33 3 0.994485 9 10 12 34 6 0.994408 50 51 57 59 60 64 35 2 0.995835 74 75 36 4 0.997837 56 57 58 66 37 6 0.986716 57 66 82 83 85 87 38 2 0.991041 24 25 39 4 0.988988 59 78 79 80 40 3 0.993263 58 64 66 41 3 0.998593 85 86 98 42 5 0.990941 56 57 65 66 67 43 2 0.992523 22 23 44 3 0.996027 5 7 8 45 2 0.996114 43 44 46 5 0.986383 79 80 81 88 90 47 3 0.996654 22 24 25 48 4 0.996421 5 6 7 64 49 3 0.996233 19 20 21 50 3 0.997966 83 84 94 51 2 0.994409 16 17 52 3 0.996362 19 29 30 53 2 0.988897 47 48 54 2 0.994136 31 105 55 3 0.995532 24 27 28 56 5 0.998720 4 12 14 15 66 57 3 0.996643 85 86 99 58 2 0.992690 84 96 59 4 0.996608 89 90 91 101 60 4 0.997971 83 85 86 97 61 2 0.992668 54 107 62 3 0.997772 16 18 29 63 2 0.993454 54 55 64 2 0.993112 84 95 65 2 0.990464 36 37 66 2 0.990327 47 49 67 5 0.996045 9 12 13 59 60 68 4 0.993913 56 57 58 66 69 6 0.996102 1 3 14 64 65 66 70 2 0.991444 91 102 71 3 0.996489 50 52 53 72 2 0.992520 45 46 73 3 0.998024 31 32 34 74 2 0.993902 40 42 75 4 0.993272 73 74 88 90 76 3 0.994818 85 87 100 77 5 0.990778 56 57 58 65 66 78 2 0.996615 9 10 79 3 0.994719 31 33 57 80 2 0.995125 43 44 81 3 0.995098 43 45 106 82 3 0.993635 74 76 77 83 4 0.985551 56 57 58 66 84 6 0.997474 58 59 60 61 64 68 85 6 0.999120 59 60 62 63 64 70 86 2 0.994534 43 44 87 3 0.998538 36 37 38 88 2 0.994305 16 19 89 2 0.996000 24 25 90 5 0.999219 16 19 20 29 104 91 3 0.991402 43 45 47 92 4 0.996452 80 82 83 93 93 3 0.990896 34 35 56 94 7 0.999418 59 62 63 64 65 66 71 95 4 0.998244 88 89 90 91 96 5 0.994271 40 41 57 66 67 97 3 0.988704 34 35 36 98 3 0.986250 34 35 36 99 2 0.996750 74 75 100 2 0.994939 37 39 101 2 0.992467 19 20 102 3 0.995179 10 11 60 103 6 0.998261 57 63 64 65 66 72 104 5 0.994289 1 4 57 64 66 105 5 0.992951 77 79 81 88 90 106 2 0.995049 36 37 107 3 0.994799 22 24 25 108 5 0.998347 81 82 85 86 87 109 2 0.990422 36 40 110 2 0.989514 43 45 111 5 0.999330 59 60 61 62 69 112 5 0.986590 16 19 20 27 29 113 5 0.987265 58 59 60 61 64 114 2 0.991921 50 51 115 5 0.988748 4 5 7 9 64 116 2 0.995077 52 54 117 2 0.994802 31 34 118 2 0.986279 50 52 119 6 0.997229 57 58 59 64 65 66 120 4 0.995849 79 81 82 88 121 5 0.986802 5 7 14 59 64 122 4 0.995743 1 2 65 66 123 5 0.989370 59 64 76 77 79 124 5 0.990230 5 7 9 12 14 125 4 0.992222 59 64 76 92 126 6 0.985823 16 19 20 27 29 64 127 7 0.991462 57 81 85 86 87 88 89 128 3 0.994137 73 74 90 129 3 0.990171 56 57 88 130 3 0.992833 56 57 66 131 5 0.992882 25 26 57 65 66 132 2 0.993007 12 14 133 2 0.993044 27 29 134 7 0.985373 56 57 58 59 65 66 67 135 3 0.993214 77 78 79 136 5 0.990629 59 60 61 62 64 137 5 0.986041 79 81 88 89 90 138 2 0.993494 45 47 139 5 0.996888 59 60 63 64 65 140 3 0.993873 83 85 87 141 2 0.992992 50 51 142 9 0.988344 79 80 81 82 83 87 88 89 90 143 2 0.991792 7 9 144 3 0.987088 47 51 66 145 4 0.989035 59 62 63 64 146 3 0.988569 80 81 88 147 9 0.986186 57 66 79 80 81 82 85 87 88 148 9 0.991425 1 4 5 7 14 15 58 59 64 149 4 0.991549 20 22 24 27 150 7 0.991962 19 22 24 27 29 66 72 151 8 0.991019 4 7 9 12 14 59 64 65 152 5 0.986444 81 82 83 84 88 153 2 0.986431 79 90 154 9 0.988067 57 59 60 62 63 64 66 77 79 155 5 0.985589 79 81 88 89 90 156 5 0.986320 22 24 25 27 29 157 5 0.990278 73 74 79 89 90 158 12 0.990284 57 58 59 63 64 65 66 67 79 81 82 88 159 31 0.994853 1 2 3 4 5 6 7 8 9 12 13 14 15 19 22 24 27 29 34 56 57 58 59 60 63 64 65 66 67 72 103 160 5 0.994779 1 2 3 4 103 161 6 0.995489 1 2 3 4 65 103 162 21 0.988193 1 2 4 5 6 7 12 14 15 24 29 56 57 58 59 63 64 65 66 67 103 163 12 0.982112 1 4 5 12 14 24 57 59 64 65 66 103 164 6 0.980468 1 2 4 5 57 66 165 10 0.997956 1 2 3 4 5 14 57 64 66 103 166 6 0.982203 1 2 3 4 57 66 167 6 0.981167 1 2 4 14 57 66 168 8 0.980596 1 2 4 57 64 65 66 103 169 7 0.983140 1 2 3 4 5 57 64 170 12 0.989523 1 2 4 14 57 58 59 63 64 65 66 103 171 9 0.984367 1 4 5 57 64 65 66 67 103 172 10 0.983467 1 4 14 24 29 57 59 64 66 103 173 13 0.981832 1 4 5 6 9 14 57 58 59 63 64 65 66 174 21 0.986675 1 4 5 7 9 14 40 56 57 58 59 60 63 64 65 66 67 79 83 88 103 175 13 0.980611 1 5 12 14 15 19 24 29 57 58 59 64 66 176 1 0.997097 1 177 1 0.997511 1 178 1 0.997382 1 179 1 0.998601 1 180 1 0.999066 1 181 5 0.990868 1 3 5 14 103 182 6 0.989405 1 2 4 57 66 103 183 2 0.987771 1 4 184 1 0.980104 1 185 1 0.980959 1 186 11 0.980317 1 3 4 5 9 27 57 58 64 66 103 187 11 0.983277 1 2 5 14 57 59 63 64 65 67 103 188 10 0.980047 1 3 4 12 14 57 64 65 66 67 189 8 0.987182 1 2 5 14 57 64 65 66 190 9 0.981528 1 4 5 57 59 64 65 66 67 191 1 0.999349 1 192 1 0.997220 1 193 1 0.998693 1 194 1 0.995654 1 195 1 0.997988 1 196 1 0.997543 1 197 1 0.998525 1 198 1 0.984319 1 199 2 0.989514 1 4 200 2 0.993648 1 4 201 2 0.986718 1 4 202 2 0.990817 1 4 203 3 0.986872 1 14 66 204 1 0.980925 1 205 2 0.982080 1 2 206 2 0.986325 1 2 207 6 0.990046 1 2 14 57 59 65 208 1 0.994180 2 209 1 0.992025 2 210 1 0.992099 2 211 2 0.989770 1 2 212 4 0.995699 1 2 57 66 213 3 0.991400 1 2 57 214 1 0.993023 2 215 1 0.992176 2 216 1 0.984898 2 217 1 0.990238 2 218 1 0.990405 2 219 8 0.982011 1 3 4 14 57 64 65 66 220 6 0.986664 1 3 14 64 65 66 221 11 0.982597 1 3 4 14 24 29 57 64 65 66 67 222 1 0.991128 3 223 1 0.992380 3 224 1 0.993530 3 225 4 0.989866 1 3 57 64 226 4 0.994117 1 3 57 66 227 2 0.984667 1 3 228 1 0.993108 3 229 1 0.993011 3 230 1 0.994030 3 231 1 0.988432 3 232 1 0.982501 3 233 26 0.981785 1 2 3 4 5 7 8 9 10 12 13 14 15 29 58 59 60 61 63 64 65 66 67 72 82 88 234 7 0.996850 1 4 5 14 57 59 64 235 4 0.996548 1 4 5 14 236 9 0.991136 1 4 5 14 57 58 59 64 65 237 13 0.986301 1 4 5 6 12 14 56 57 58 59 64 65 66 238 8 0.985446 1 4 5 12 14 57 65 66 239 10 0.987014 4 5 6 9 10 14 64 65 66 103 240 5 0.985241 1 4 5 14 57 241 10 0.986537 1 4 5 7 14 57 59 64 65 66 242 6 0.984888 4 5 9 10 14 64 243 10 0.989476 1 4 5 7 14 57 59 64 65 66 244 9 0.981614 1 4 5 12 14 59 64 65 66 245 20 0.983298 3 4 5 7 9 12 14 15 56 57 58 59 60 64 65 66 67 81 82 103 246 9 0.986836 1 4 5 12 14 57 64 65 66 247 10 0.981119 1 4 5 7 9 14 59 64 65 66 248 25 0.981610 2 4 5 6 7 8 9 12 14 15 27 47 56 57 58 59 60 64 65 66 67 79 81 83 88 249 21 0.990389 1 4 5 6 9 12 14 19 24 27 29 57 58 59 63 64 65 66 67 72 103 250 1 0.994726 4 251 1 0.996550 4 252 1 0.993387 4 253 1 0.991343 4 254 1 0.995359 4 255 10 0.989285 4 6 7 12 14 57 64 65 66 103 256 7 0.989855 1 4 5 57 64 65 66 257 4 0.993351 1 4 5 7 258 6 0.994287 1 4 5 12 14 15 259 6 0.981534 1 4 12 14 59 64 260 12 0.985805 1 4 6 9 12 14 58 63 64 65 66 67 261 11 0.980472 1 4 5 9 14 59 60 63 64 65 66 262 15 0.991087 1 3 4 5 7 12 14 57 58 59 63 64 65 66 67 263 21 0.990007 1 4 5 6 9 12 14 15 19 24 27 29 57 58 59 60 62 63 64 66 103 264 21 0.981399 1 4 5 6 9 12 19 24 27 29 56 57 58 59 60 63 64 65 66 67 103 265 1 0.994712 4 266 1 0.992558 4 267 1 0.995390 4 268 1 0.989251 4 269 1 0.993791 4 270 1 0.993517 4 271 1 0.995255 4 272 11 0.980000 4 9 12 14 15 57 58 59 60 64 66 273 18 0.984453 1 2 3 4 5 6 7 9 19 24 27 29 57 59 63 64 65 66 274 9 0.980028 4 5 7 12 57 59 64 65 66 275 5 0.991398 1 4 5 7 14 276 12 0.985638 1 2 4 6 9 14 57 59 64 65 66 103 277 8 0.994510 1 4 5 7 14 64 65 103 278 2 0.982319 4 14 279 40 0.994606 1 2 3 4 5 6 7 8 9 12 13 14 15 19 20 24 27 29 40 50 56 57 58 59 60 61 62 63 64 65 66 67 71 72 79 81 82 83 88 103 280 5 0.994360 4 5 6 7 64 281 7 0.994805 4 5 6 7 64 65 66 282 11 0.995240 4 5 6 7 12 14 57 63 64 65 66 283 11 0.980767 4 5 6 7 12 58 59 63 64 65 66 284 4 0.985002 4 5 7 9 285 4 0.984991 4 5 7 12 286 4 0.981120 4 5 6 7 287 4 0.981489 4 5 7 9 288 4 0.985046 4 5 7 12 289 4 0.983674 4 5 6 7 290 9 0.994810 1 4 5 7 9 14 64 65 66 291 8 0.983306 4 5 7 57 59 64 65 66 292 7 0.985722 4 5 6 7 9 64 66 293 13 0.980250 4 5 8 9 12 14 60 62 63 64 65 66 103 294 13 0.983239 4 5 7 9 12 14 56 57 59 63 64 65 66 295 19 0.980495 4 5 6 7 9 12 13 14 24 27 57 58 61 62 63 64 65 66 72 296 1 0.997555 5 297 1 0.995551 5 298 1 0.991892 5 299 1 0.995941 5 300 1 0.996848 5 301 3 0.988634 5 7 14 302 3 0.981064 4 5 9 303 5 0.983329 1 4 5 7 8 304 3 0.988914 4 5 7 305 4 0.990342 4 5 6 7 306 14 0.990180 4 5 6 7 9 12 24 29 57 58 59 64 65 66 307 17 0.996732 1 4 5 6 7 9 12 14 57 58 59 60 62 63 64 65 66 308 13 0.991799 1 4 5 7 9 12 14 57 59 63 64 65 66 309 8 0.981481 4 5 7 9 14 59 64 65 310 11 0.983879 4 5 6 7 12 27 57 59 64 65 66 311 1 0.997704 5 312 1 0.993022 5 313 1 0.996137 5 314 1 0.993383 5 315 1 0.992464 5 316 1 0.993480 5 317 1 0.997970 5 318 3 0.985769 4 5 7 319 3 0.984292 4 5 7 320 5 0.982007 1 5 7 57 66 321 4 0.988576 4 5 7 64 322 6 0.988387 4 5 7 8 14 59 323 9 0.995014 4 5 7 12 14 57 60 64 65 324 3 0.980323 4 5 57 325 6 0.984625 5 6 7 64 65 66 326 3 0.985442 5 6 7 327 6 0.985737 4 5 6 64 65 66 328 1 0.991274 6 329 1 0.990268 6 330 1 0.997253 6 331 2 0.986379 5 6 332 3 0.987932 4 5 6 333 2 0.990192 5 6 334 1 0.985470 6 335 1 0.998012 6 336 1 0.997627 6 337 1 0.981866 6 338 1 0.990837 6 339 20 0.984896 1 4 5 6 7 8 9 10 12 14 57 58 59 60 61 62 63 64 65 66 340 4 0.993747 5 7 8 9 341 3 0.990815 5 7 9 342 7 0.981394 5 7 8 9 59 65 66 343 13 0.983039 4 5 6 7 8 9 10 57 58 59 64 65 66 344 6 0.985421 4 5 7 8 9 64 345 8 0.989544 5 7 9 10 14 57 59 64 346 4 0.983328 4 5 7 9 347 9 0.985298 5 7 8 9 12 59 64 65 66 348 6 0.980640 4 5 7 9 14 65 349 7 0.983159 4 5 7 9 59 64 65 350 12 0.984381 4 5 7 8 10 12 14 57 59 63 64 65 351 8 0.984750 4 5 7 9 57 59 64 65 352 12 0.983914 5 6 7 8 10 12 59 60 62 64 65 66 353 13 0.981031 4 5 7 8 9 12 57 58 59 61 63 64 65 354 10 0.981045 4 5 7 9 57 59 63 64 65 66 355 13 0.982192 4 5 6 7 9 10 14 59 61 63 64 65 66 356 1 0.995385 7 357 1 0.996986 7 358 1 0.995940 7 359 1 0.994526 7 360 1 0.996596 7 361 4 0.990684 5 7 9 12 362 3 0.980277 5 7 8 363 2 0.982765 5 7 364 5 0.993949 5 7 9 10 14 365 4 0.984363 6 7 9 64 366 13 0.997193 1 4 5 7 9 10 12 57 59 60 64 65 66 367 10 0.982551 4 7 8 10 12 14 59 63 64 65 368 9 0.983180 4 5 7 9 12 14 64 65 66 369 10 0.983251 4 5 7 8 10 12 57 59 64 65 370 11 0.986831 5 6 7 9 12 14 57 59 64 65 66 371 1 0.996717 7 372 1 0.995045 7 373 1 0.997196 7 374 1 0.992434 7 375 1 0.994393 7 376 1 0.994235 7 377 1 0.993754 7 378 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29 57 64 65 66 72 81 82 83 822 1 0.997260 22 823 1 0.994459 22 824 1 0.994916 22 825 1 0.997613 22 826 1 0.995215 22 827 4 0.989457 19 20 22 25 828 8 0.992707 19 20 21 22 23 24 27 28 829 4 0.988307 19 22 24 27 830 3 0.981276 22 24 27 831 3 0.981300 19 22 24 832 6 0.986139 20 22 24 25 29 66 833 6 0.982815 19 20 22 23 24 25 834 10 0.982385 19 20 21 22 24 27 29 64 65 67 835 6 0.986956 21 22 25 27 64 65 836 9 0.985871 19 22 23 24 25 27 59 65 66 837 1 0.994311 22 838 1 0.993382 22 839 1 0.993004 22 840 1 0.994630 22 841 1 0.996611 22 842 1 0.996238 22 843 1 0.996355 22 844 3 0.982203 20 22 27 845 5 0.982764 19 21 22 24 27 846 3 0.980875 20 22 24 847 4 0.987857 19 22 24 27 848 4 0.989909 22 24 25 27 849 3 0.980047 20 22 24 850 3 0.986092 19 20 22 851 3 0.986980 22 23 24 852 3 0.985732 22 23 24 853 8 0.997241 19 22 23 24 25 27 64 66 854 1 0.991765 23 855 1 0.996685 23 856 1 0.989900 23 857 2 0.984434 22 23 858 2 0.989454 22 23 859 2 0.980459 22 23 860 1 0.984616 23 861 1 0.988268 23 862 1 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5 0.980706 19 24 25 27 29 888 11 0.997815 19 20 22 23 24 25 27 28 64 65 66 889 6 0.998551 20 22 24 25 27 29 890 8 0.997681 20 22 24 25 27 64 65 66 891 6 0.985026 24 25 27 29 64 66 892 18 0.988766 4 5 19 23 24 25 27 28 29 57 64 65 66 67 72 81 83 93 893 15 0.988169 19 20 23 24 25 26 27 28 29 64 65 67 72 82 83 894 7 0.986484 20 22 24 25 27 28 65 895 9 0.987684 20 22 24 25 27 57 64 65 66 896 15 0.983266 22 23 24 25 26 27 28 29 57 59 64 65 66 67 72 897 1 0.985220 24 898 1 0.989859 24 899 1 0.981102 24 900 1 0.993458 24 901 1 0.995347 24 902 1 0.992751 24 903 1 0.991910 24 904 7 0.992905 22 23 24 25 27 29 64 905 9 0.991534 22 23 24 25 27 65 66 82 83 906 12 0.995519 19 20 21 23 24 25 27 28 29 65 66 83 907 4 0.986351 22 24 25 27 908 3 0.986040 20 22 24 909 6 0.980245 19 24 25 26 27 29 910 6 0.990641 20 24 25 27 29 66 911 18 0.982744 19 20 22 23 24 25 26 27 28 57 59 64 65 66 82 83 85 93 912 9 0.986076 22 24 25 26 65 66 81 82 83 913 2 0.983117 25 66 914 4 0.980561 24 25 65 66 915 10 0.980741 22 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984 9 0.980665 19 24 27 28 29 64 65 66 72 985 17 0.981624 3 19 20 24 27 28 29 59 62 63 64 65 66 67 71 72 82 986 28 0.989641 1 4 6 7 19 20 22 24 25 27 30 40 57 59 64 65 66 67 72 79 80 81 82 83 84 85 88 93 987 22 0.980356 4 5 6 7 14 19 20 22 25 27 29 56 57 59 63 64 65 66 67 72 79 83 988 1 0.994786 27 989 1 0.995280 27 990 1 0.996338 27 991 1 0.997747 27 992 1 0.995001 27 993 4 0.987505 22 24 27 29 994 3 0.983911 24 27 29 995 3 0.983863 25 27 29 996 5 0.980838 19 27 28 64 66 997 4 0.987599 25 27 29 30 998 14 0.993495 4 5 7 14 19 22 24 25 27 29 57 65 66 67 999 19 0.996300 16 19 22 24 25 26 27 28 29 30 41 57 63 64 65 66 67 82 83 1000 8 0.986966 20 22 24 25 27 29 65 66 1001 13 0.981965 19 20 24 25 27 28 57 59 64 65 66 67 72 1002 16 0.988114 4 20 22 24 25 27 29 30 57 59 63 64 65 66 67 72 1003 1 0.992546 27 1004 1 0.994295 27 1005 1 0.989153 27 1006 1 0.997989 27 1007 1 0.998976 27 1008 1 0.996133 27 1009 1 0.995300 27 1010 4 0.987111 24 25 27 29 1011 3 0.987562 24 27 29 1012 4 0.982055 19 24 27 29 1013 3 0.984337 22 24 27 1014 3 0.982496 24 27 28 1015 3 0.980963 24 27 29 1016 5 0.986295 22 24 25 27 30 1017 6 0.984774 3 24 27 28 57 66 1018 3 0.984370 24 27 28 1019 8 0.984802 3 24 27 28 57 65 66 67 1020 1 0.994539 28 1021 1 0.991746 28 1022 1 0.991335 28 1023 2 0.985084 27 28 1024 2 0.986021 27 28 1025 5 0.983121 27 28 29 65 66 1026 1 0.993095 28 1027 1 0.986654 28 1028 1 0.985619 28 1029 1 0.992897 28 1030 1 0.994569 28 1031 19 0.981490 4 5 7 16 19 20 22 24 27 28 29 30 59 63 64 65 67 82 83 1032 4 0.993865 19 27 29 30 1033 4 0.993904 19 27 29 30 1034 9 0.982019 19 20 24 27 28 29 64 65 66 1035 14 0.982618 4 19 20 24 25 28 29 30 57 59 64 65 66 72 1036 5 0.985333 19 22 24 27 29 1037 6 0.991521 19 24 27 29 30 66 1038 4 0.988626 19 22 27 29 1039 4 0.984709 19 22 27 29 1040 7 0.993879 19 24 27 29 30 65 66 1041 4 0.988626 19 22 27 29 1042 11 0.995105 5 16 19 22 24 27 29 30 64 65 66 1043 9 0.982792 19 22 24 25 27 29 30 65 66 1044 10 0.992809 4 5 16 19 24 27 29 63 64 66 1045 12 0.980582 19 20 22 24 27 28 29 62 63 64 65 66 1046 14 0.985985 4 7 16 19 22 24 25 29 57 64 65 66 67 81 1047 22 0.987162 4 5 6 7 9 14 16 20 22 24 27 29 57 59 62 63 64 65 66 67 71 72 1048 1 0.996808 29 1049 1 0.993679 29 1050 1 0.994666 29 1051 1 0.997759 29 1052 1 0.995074 29 1053 3 0.981221 16 27 29 1054 5 0.989304 16 20 27 29 30 1055 4 0.988470 19 20 24 29 1056 3 0.989429 19 28 29 1057 4 0.992304 19 24 27 29 1058 9 0.988029 4 19 20 22 24 27 29 66 72 1059 10 0.986486 5 18 19 20 22 25 27 28 29 30 1060 5 0.980141 19 20 24 27 29 1061 11 0.990430 16 19 20 24 28 29 30 59 63 65 66 1062 10 0.984708 16 18 19 24 27 29 30 59 65 66 1063 1 0.994451 29 1064 1 0.993367 29 1065 1 0.992752 29 1066 1 0.994540 29 1067 1 0.996618 29 1068 1 0.996351 29 1069 1 0.996317 29 1070 4 0.991258 20 24 27 29 1071 4 0.984002 19 20 28 29 1072 3 0.983763 19 27 29 1073 4 0.989830 19 20 24 29 1074 4 0.997137 16 19 27 29 1075 3 0.982875 19 27 29 1076 5 0.981778 20 24 29 64 72 1077 3 0.986040 19 29 30 1078 3 0.985952 19 29 30 1079 5 0.983444 19 29 30 65 66 1080 1 0.992316 30 1081 1 0.996308 30 1082 1 0.990661 30 1083 2 0.985505 29 30 1084 2 0.988833 29 30 1085 2 0.981333 29 30 1086 1 0.985861 30 1087 1 0.988876 30 1088 1 0.990918 30 1089 1 0.996047 30 1090 1 0.992368 30 1091 18 0.983100 31 32 33 34 35 36 45 47 56 57 58 66 81 83 85 87 88 105 1092 5 0.995556 31 32 33 34 105 1093 3 0.992619 31 32 34 1094 21 0.988735 31 32 34 35 36 37 40 47 56 57 58 59 65 66 79 83 85 87 88 90 105 1095 19 0.982191 31 32 34 35 36 37 40 56 57 58 59 65 66 79 81 83 87 88 105 1096 4 0.991640 31 32 33 34 1097 5 0.993101 31 33 34 57 105 1098 3 0.983149 31 33 34 1099 3 0.981475 31 32 34 1100 5 0.993552 31 33 34 85 105 1101 3 0.983891 31 33 34 1102 7 0.980640 31 32 34 57 66 87 88 1103 7 0.987741 31 34 56 57 66 85 105 1104 8 0.986614 31 33 34 35 36 56 57 66 1105 19 0.980624 31 32 34 36 37 48 56 57 58 59 60 65 66 67 81 82 85 87 88 1106 22 0.988374 1 4 12 14 31 34 37 40 47 57 58 59 64 65 66 67 81 82 85 86 87 105 1107 22 0.980370 31 33 34 35 36 40 41 43 45 56 57 65 66 67 79 81 82 83 84 85 88 91 1108 1 0.994003 31 1109 1 0.998904 31 1110 1 0.996369 31 1111 1 0.997263 31 1112 1 0.996968 31 1113 10 0.999606 31 33 34 35 36 37 40 83 87 105 1114 1 0.983870 31 1115 4 0.980953 31 32 36 105 1116 3 0.993377 31 33 34 1117 3 0.993258 31 34 105 1118 14 0.990602 31 33 34 35 36 40 57 66 82 83 86 87 88 105 1119 13 0.985479 31 32 35 37 56 57 59 66 81 82 83 85 87 1120 6 0.983903 31 32 34 35 56 88 1121 13 0.980091 31 33 35 36 37 38 39 56 57 58 81 87 88 1122 10 0.987837 31 34 35 36 56 57 83 85 87 105 1123 1 0.994242 31 1124 1 0.994591 31 1125 1 0.999224 31 1126 1 0.999333 31 1127 1 0.991983 31 1128 1 0.997337 31 1129 1 0.996843 31 1130 2 0.992127 31 34 1131 2 0.989354 31 34 1132 1 0.992207 31 1133 1 0.983084 31 1134 2 0.990544 31 34 1135 5 0.992210 31 34 35 56 57 1136 2 0.987120 31 36 1137 3 0.986344 31 32 34 1138 2 0.983639 31 32 1139 6 0.986380 31 32 34 36 57 66 1140 1 0.996735 32 1141 1 0.990784 32 1142 1 0.991717 32 1143 2 0.989746 31 32 1144 2 0.996654 31 32 1145 2 0.982360 31 32 1146 1 0.998705 32 1147 1 0.984222 32 1148 1 0.989841 32 1149 1 0.982072 32 1150 1 0.997337 32 1151 3 0.980561 31 33 57 1152 2 0.983394 31 33 1153 9 0.987944 31 33 34 36 47 57 59 66 88 1154 1 0.992359 33 1155 1 0.992570 33 1156 1 0.994874 33 1157 3 0.980515 32 33 57 1158 2 0.997005 31 33 1159 2 0.982972 31 33 1160 1 0.993203 33 1161 1 0.995511 33 1162 1 0.988742 33 1163 1 0.991465 33 1164 1 0.983702 33 1165 25 0.981394 4 14 31 33 34 35 36 37 40 41 56 57 59 64 65 66 67 82 83 84 85 86 87 88 105 1166 4 0.986531 31 34 35 36 1167 3 0.987532 31 34 36 1168 6 0.989008 31 34 35 36 56 57 1169 17 0.986499 31 34 35 36 37 41 56 57 58 59 66 67 79 81 83 85 88 1170 6 0.983966 31 34 35 36 57 66 1171 5 0.989745 31 34 36 37 40 1172 3 0.991429 31 34 36 1173 12 0.981419 31 34 35 36 57 58 59 65 66 67 81 85 1174 7 0.994178 31 34 36 37 40 57 83 1175 3 0.987872 31 34 36 1176 14 0.987520 31 34 35 36 56 57 58 65 66 67 81 82 85 87 1177 13 0.995796 31 34 35 36 40 56 57 66 81 82 83 87 88 1178 5 0.986253 31 34 36 40 57 1179 18 0.981596 32 34 35 37 40 56 57 58 59 60 66 67 81 82 83 85 87 88 1180 27 0.988113 1 4 12 14 31 34 35 36 37 41 57 58 59 60 65 66 67 81 82 83 85 86 87 89 90 99 105 1181 29 0.980202 25 33 34 35 36 37 40 41 47 49 56 57 59 64 65 66 67 81 82 83 84 85 87 88 89 90 91 96 105 1182 1 0.998260 34 1183 1 0.999477 34 1184 1 0.997956 34 1185 1 0.998111 34 1186 1 0.998801 34 1187 3 0.988597 34 36 105 1188 1 0.986030 34 1189 5 0.988909 32 34 35 36 40 1190 3 0.993600 31 34 36 1191 2 0.984019 34 36 1192 10 0.993285 31 34 36 37 40 41 57 66 83 105 1193 17 0.997106 31 34 35 36 37 40 56 57 59 65 81 82 83 85 87 88 105 1194 14 0.990220 31 33 34 35 36 37 56 57 59 65 81 85 87 88 1195 16 0.983419 31 32 34 35 36 37 56 57 64 65 66 82 83 85 87 88 1196 8 0.982674 31 33 34 35 40 56 57 87 1197 1 0.998116 34 1198 1 0.998249 34 1199 1 0.999698 34 1200 1 0.999427 34 1201 1 0.995419 34 1202 1 0.998958 34 1203 1 0.998597 34 1204 4 0.997260 31 34 36 40 1205 3 0.985235 34 36 105 1206 1 0.987752 34 1207 5 0.989696 34 35 36 56 57 1208 3 0.981991 31 34 36 1209 26 0.986612 31 32 33 34 35 37 38 39 40 41 42 47 56 57 58 65 66 67 81 82 83 85 86 87 88 90 1210 3 0.980263 33 34 40 1211 8 0.982178 34 35 56 57 59 65 66 67 1212 3 0.981233 34 35 56 1213 13 0.982519 31 34 35 36 41 47 56 57 58 59 65 66 81 1214 2 0.982354 34 35 1215 1 0.980561 35 1216 1 0.987855 35 1217 3 0.983059 34 35 56 1218 10 0.996127 34 35 36 37 40 56 66 81 82 87 1219 5 0.981039 31 34 35 57 67 1220 1 0.995821 35 1221 2 0.995053 34 35 1222 1 0.980451 35 1223 2 0.992706 34 35 1224 1 0.995752 35 1225 17 0.980542 31 34 35 36 37 39 40 41 56 57 65 67 82 83 85 87 88 1226 5 0.996181 34 36 37 40 57 1227 4 0.997047 34 36 37 40 1228 7 0.988972 34 35 36 37 40 56 57 1229 17 0.983033 34 35 36 37 40 41 56 57 65 66 67 81 82 83 84 85 88 1230 4 0.993399 34 36 37 40 1231 4 0.990708 34 36 37 40 1232 7 0.995786 34 35 36 37 40 56 66 1233 4 0.994017 34 36 37 40 1234 4 0.988567 34 36 37 40 1235 7 0.996233 34 35 36 37 40 56 66 1236 8 0.984422 34 36 37 40 57 66 67 82 1237 20 0.995885 4 14 34 35 36 37 40 41 56 57 59 64 65 66 67 81 83 87 96 99 1238 20 0.996332 31 34 35 36 37 39 40 41 56 57 58 59 65 66 67 82 83 85 87 96 1239 21 0.982892 4 27 32 34 36 37 41 56 58 59 60 65 66 67 79 81 83 85 87 88 93 1240 20 0.980434 1 4 34 36 37 40 41 57 58 59 64 65 66 67 81 82 83 85 96 99 1241 26 0.986683 24 25 27 31 32 34 35 36 39 40 41 47 56 58 59 64 65 66 81 82 83 85 87 88 96 105 1242 1 0.986333 36 1243 1 0.990720 36 1244 1 0.985231 36 1245 1 0.983605 36 1246 1 0.990935 36 1247 3 0.984239 34 36 40 1248 14 0.999232 31 34 36 37 38 40 57 65 66 67 82 83 85 87 1249 27 0.999883 31 32 33 34 35 36 37 38 40 41 42 47 56 57 58 59 64 65 66 67 81 82 83 84 85 87 105 1250 5 0.991883 34 36 37 39 40 1251 5 0.980709 34 36 40 57 66 1252 7 0.981967 31 34 36 40 82 85 96 1253 13 0.989438 34 36 37 40 57 59 65 67 81 82 83 85 87 1254 24 0.996352 14 31 34 35 36 37 40 41 56 57 59 64 65 66 67 79 81 82 83 85 87 88 90 99 1255 23 0.998786 31 32 34 35 36 37 38 39 40 41 56 57 58 59 64 65 66 81 82 84 87 88 96 1256 15 0.984455 34 36 37 40 41 42 56 57 65 66 67 83 85 88 99 1257 1 0.991317 36 1258 1 0.987831 36 1259 1 0.992343 36 1260 1 0.990543 36 1261 2 0.983823 36 40 1262 1 0.990335 36 1263 1 0.991744 36 1264 7 0.995167 34 36 37 40 57 66 83 1265 5 0.980688 34 36 40 57 67 1266 4 0.981528 34 36 37 38 1267 40 0.999941 1 4 14 25 26 31 32 33 34 35 36 37 38 39 40 41 42 47 56 57 58 59 60 64 65 66 67 79 80 81 82 83 85 86 87 88 89 90 99 105 1268 4 0.981874 34 36 37 40 1269 10 0.980816 34 36 39 40 41 42 56 57 66 67 1270 4 0.984831 31 36 40 57 1271 21 0.990565 31 34 35 36 37 38 39 40 41 42 56 58 59 66 67 82 83 85 86 87 88 1272 4 0.989194 36 37 38 39 1273 2 0.990242 36 37 1274 9 0.986710 34 35 36 37 39 40 56 57 66 1275 11 0.982053 34 35 36 37 40 56 57 67 81 83 85 1276 5 0.981881 36 37 38 39 40 1277 5 0.990974 34 36 37 38 40 1278 4 0.980825 36 37 38 39 1279 6 0.988359 34 36 37 40 57 65 1280 5 0.980241 34 36 37 38 85 1281 6 0.991879 34 36 37 38 39 66 1282 12 0.999124 34 35 36 37 38 39 40 57 66 82 83 85 1283 4 0.995626 34 36 37 38 1284 5 0.985076 34 36 37 38 39 1285 15 0.984675 31 35 36 37 41 56 57 59 65 66 67 81 82 85 96 1286 10 0.983453 34 36 37 57 65 66 83 85 87 99 1287 16 0.980194 32 34 35 36 37 38 39 56 57 59 65 66 82 85 88 105 1288 1 0.999641 37 1289 1 0.999100 37 1290 1 0.999244 37 1291 1 0.998486 37 1292 1 0.999539 37 1293 1 0.992377 37 1294 2 0.993302 36 37 1295 1 0.982821 37 1296 2 0.991364 36 37 1297 1 0.990777 37 1298 3 0.991264 34 36 37 1299 3 0.980150 36 37 40 1300 4 0.992167 34 36 37 40 1301 3 0.981337 34 36 37 1302 4 0.989543 31 37 39 40 1303 1 0.999895 37 1304 1 0.999267 37 1305 1 0.998718 37 1306 1 0.998718 37 1307 1 0.997502 37 1308 1 0.999372 37 1309 1 0.999822 37 1310 1 0.996216 37 1311 2 0.993419 36 37 1312 2 0.993529 36 37 1313 2 0.990478 36 37 1314 2 0.987656 36 37 1315 2 0.993463 36 37 1316 1 0.995145 37 1317 3 0.986046 36 37 38 1318 2 0.986903 37 38 1319 6 0.992262 31 34 36 37 38 57 1320 1 0.985822 38 1321 1 0.986911 38 1322 1 0.987428 38 1323 2 0.987449 37 38 1324 2 0.988707 37 38 1325 2 0.988123 37 38 1326 1 0.990517 38 1327 1 0.986341 38 1328 1 0.985777 38 1329 1 0.987358 38 1330 2 0.997097 37 38 1331 2 0.983215 37 39 1332 2 0.989349 37 39 1333 5 0.996951 34 36 37 39 40 1334 1 0.985816 39 1335 1 0.981628 39 1336 1 0.993560 39 1337 2 0.986564 37 39 1338 2 0.987591 37 39 1339 2 0.995129 37 39 1340 2 0.997267 37 39 1341 1 0.994838 39 1342 1 0.985697 39 1343 2 0.997497 37 39 1344 1 0.991114 39 1345 24 0.980488 24 26 27 34 35 36 37 39 40 41 42 56 57 59 64 65 66 67 81 82 83 85 87 88 1346 4 0.983495 36 40 41 42 1347 2 0.984459 36 40 1348 6 0.981315 34 36 40 41 66 67 1349 13 0.980087 34 35 36 37 40 41 56 65 66 67 81 82 83 1350 7 0.982418 34 36 40 41 42 57 66 1351 7 0.987964 31 34 36 37 40 57 67 1352 3 0.980297 36 40 42 1353 11 0.989901 36 37 40 41 42 57 65 66 67 81 82 1354 6 0.983069 34 36 37 40 57 67 1355 3 0.980724 36 40 42 1356 11 0.988930 34 36 40 41 42 57 65 66 67 81 82 1357 3 0.982268 36 40 41 1358 5 0.983021 36 40 42 57 66 1359 20 0.986702 24 26 27 34 35 36 37 39 40 56 57 59 64 65 66 67 81 82 83 93 1360 20 0.983503 24 28 29 34 36 37 40 41 58 59 64 65 66 67 82 84 85 86 87 96 1361 17 0.981216 24 27 31 34 35 36 40 42 56 57 58 59 66 81 82 83 85 1362 1 0.999445 40 1363 1 0.999385 40 1364 1 0.998840 40 1365 1 0.999274 40 1366 1 0.998985 40 1367 1 0.984679 40 1368 1 0.984154 40 1369 3 0.991426 36 40 41 1370 1 0.984947 40 1371 2 0.992926 36 40 1372 5 0.980794 34 36 40 57 66 1373 6 0.984015 37 40 66 67 82 85 1374 8 0.989157 35 36 37 40 41 65 66 67 1375 8 0.980281 35 36 37 40 42 57 58 66 1376 5 0.980084 34 35 36 40 42 1377 1 0.999266 40 1378 1 0.999137 40 1379 1 0.999345 40 1380 1 0.999452 40 1381 1 0.997786 40 1382 1 0.998920 40 1383 1 0.998754 40 1384 4 0.991535 34 35 40 57 1385 2 0.986913 37 40 1386 3 0.991940 36 40 41 1387 3 0.983258 34 40 41 1388 2 0.989130 36 40 1389 2 0.991293 36 40 1390 2 0.989630 36 40 1391 5 0.980734 40 41 57 65 67 1392 3 0.984327 40 41 67 1393 35 0.997833 1 2 5 22 24 25 26 27 28 34 35 36 37 40 41 42 57 58 59 60 63 64 65 66 67 72 79 80 81 82 83 84 85 88 93 1394 3 0.983993 40 41 57 1395 1 0.981801 41 1396 1 0.988603 41 1397 6 0.994238 40 41 57 65 66 67 1398 4 0.980671 36 40 41 66 1399 5 0.986033 40 41 42 57 66 1400 1 0.995596 41 1401 2 0.995515 40 41 1402 2 0.982003 41 67 1403 2 0.996707 40 41 1404 1 0.995012 41 1405 2 0.980036 40 42 1406 2 0.987848 40 42 1407 9 0.988468 34 36 40 42 57 66 81 82 83 1408 1 0.987862 42 1409 1 0.980795 42 1410 1 0.992353 42 1411 2 0.989309 40 42 1412 2 0.981980 40 42 1413 2 0.990847 40 42 1414 2 0.996716 40 42 1415 1 0.991901 42 1416 1 0.983629 42 1417 1 0.983705 42 1418 1 0.987221 42 1419 15 0.980523 43 44 45 47 48 50 52 53 54 57 58 59 66 91 106 1420 4 0.997920 43 44 45 106 1421 4 0.997891 43 44 45 106 1422 4 0.982117 43 44 45 52 1423 9 0.982770 43 44 45 52 57 81 90 91 106 1424 4 0.985458 43 44 45 106 1425 3 0.993936 43 44 45 1426 4 0.988671 43 44 45 106 1427 4 0.987471 43 44 45 106 1428 3 0.994180 43 44 45 1429 4 0.988971 43 44 45 106 1430 5 0.992172 43 44 45 52 106 1431 7 0.997336 43 44 45 46 47 88 91 1432 5 0.995635 43 44 45 47 106 1433 18 0.982602 43 45 47 50 51 52 54 57 59 60 66 73 74 79 81 87 91 106 1434 8 0.985568 43 44 46 47 50 59 66 91 1435 19 0.981393 33 34 43 45 47 48 50 52 53 56 57 58 66 73 81 85 88 90 91 1436 1 0.985668 43 1437 1 0.984950 43 1438 1 0.994863 43 1439 1 0.994925 43 1440 1 0.982230 43 1441 4 0.998702 43 44 45 47 1442 7 0.999078 43 44 45 47 50 57 91 1443 12 0.980169 43 45 46 47 50 51 52 56 57 59 66 88 1444 5 0.998548 43 44 45 47 106 1445 4 0.995625 43 44 45 106 1446 5 0.993644 43 44 45 47 57 1447 6 0.994441 43 44 45 47 50 91 1448 6 0.980377 43 44 47 50 53 88 1449 8 0.986016 43 44 45 47 50 59 88 106 1450 11 0.991838 43 44 45 46 47 57 81 85 87 88 106 1451 2 0.986104 43 45 1452 1 0.989694 43 1453 1 0.982555 43 1454 1 0.997108 43 1455 1 0.998323 43 1456 1 0.994881 43 1457 1 0.993678 43 1458 5 0.998469 43 44 45 46 50 1459 5 0.996386 43 44 45 46 106 1460 4 0.998532 43 44 45 47 1461 2 0.989314 43 45 1462 1 0.987141 43 1463 2 0.982902 43 45 1464 5 0.995408 43 44 45 46 91 1465 4 0.985382 43 44 45 47 1466 2 0.985991 43 44 1467 1 0.987934 44 1468 2 0.985931 44 45 1469 4 0.983021 43 44 45 91 1470 4 0.980323 43 44 45 106 1471 3 0.986721 43 44 47 1472 6 0.988211 43 44 45 47 88 106 1473 3 0.986058 43 44 45 1474 2 0.980667 43 44 1475 10 0.993040 43 44 45 47 81 85 87 88 90 106 1476 5 0.997042 43 44 47 89 91 1477 2 0.989693 43 44 1478 5 0.993533 43 44 47 88 106 1479 27 0.985843 44 45 47 50 51 52 54 56 57 58 59 60 66 73 74 79 81 82 85 87 88 89 90 91 101 102 106 1480 10 0.980336 43 44 45 46 47 52 59 66 85 88 1481 20 0.982506 31 44 47 48 52 53 56 57 58 59 66 81 83 85 87 88 89 90 91 106 1482 1 0.999709 44 1483 1 0.999700 44 1484 1 0.999859 44 1485 1 0.999866 44 1486 1 0.999655 44 1487 1 0.991077 44 1488 1 0.990486 44 1489 1 0.995455 44 1490 1 0.995378 44 1491 1 0.987487 44 1492 3 0.986077 43 44 47 1493 3 0.991169 43 44 45 1494 2 0.986574 43 44 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51 52 53 56 57 58 59 60 64 66 87 88 90 106 1528 1 0.997861 45 1529 1 0.997906 45 1530 1 0.998505 45 1531 1 0.999395 45 1532 1 0.998515 45 1533 4 0.981652 43 44 45 46 1534 4 0.982432 43 44 45 46 1535 3 0.988500 43 45 50 1536 1 0.984186 45 1537 2 0.983373 43 45 1538 5 0.987155 43 44 45 46 47 1539 9 0.992627 43 44 45 46 47 48 49 50 106 1540 9 0.996445 43 44 45 46 47 48 50 51 53 1541 8 0.986825 43 45 47 48 50 53 59 66 1542 4 0.989818 43 44 45 47 1543 1 0.997858 45 1544 1 0.998383 45 1545 1 0.998632 45 1546 1 0.998333 45 1547 1 0.999199 45 1548 1 0.998771 45 1549 1 0.998648 45 1550 3 0.987069 43 44 45 1551 3 0.980667 45 47 49 1552 2 0.982628 43 45 1553 2 0.982914 45 47 1554 2 0.988664 45 47 1555 4 0.989311 43 44 45 48 1556 2 0.984876 43 45 1557 3 0.983301 45 46 50 1558 2 0.985026 45 46 1559 4 0.981897 45 46 47 50 1560 1 0.984607 46 1561 1 0.992100 46 1562 1 0.985198 46 1563 2 0.983625 45 46 1564 2 0.989638 45 46 1565 2 0.983800 45 46 1566 1 0.983370 46 1567 1 0.981404 46 1568 1 0.985751 46 1569 1 0.991191 46 1570 2 0.996828 45 46 1571 26 0.981121 4 12 14 34 43 45 46 47 48 49 50 51 52 57 58 59 61 64 65 66 73 81 87 88 89 90 1572 5 0.989813 45 47 48 49 50 1573 4 0.987774 45 47 48 50 1574 15 0.981206 45 47 48 49 50 51 56 57 59 60 64 66 73 88 89 1575 31 0.982697 9 12 14 43 44 45 46 47 48 50 51 52 54 57 58 59 60 64 65 66 73 74 77 79 81 85 87 88 89 90 91 1576 6 0.981695 45 47 50 51 56 57 1577 5 0.991452 45 47 48 49 50 1578 6 0.982507 45 47 48 49 50 52 1579 5 0.984869 43 45 47 50 57 1580 38 0.997549 4 9 12 13 14 15 45 47 48 49 50 51 52 54 56 57 58 59 64 65 66 68 73 74 79 81 82 83 85 87 88 89 90 91 101 102 106 109 1581 7 0.981624 45 47 48 49 50 59 66 1582 8 0.983101 45 47 50 51 52 56 58 90 1583 21 0.984524 4 12 14 43 44 45 46 47 49 50 52 56 57 58 59 64 66 87 88 89 91 1584 28 0.998900 12 14 34 35 43 44 45 46 47 48 49 50 51 52 53 56 57 58 64 65 66 73 79 81 82 88 90 91 1585 24 0.981422 31 43 44 45 46 47 50 51 56 57 58 59 61 64 66 73 74 79 81 87 88 89 90 102 1586 28 0.991616 9 12 13 14 15 43 44 45 47 50 51 52 56 57 58 59 60 64 66 73 79 81 85 87 88 89 90 91 1587 24 0.981769 34 36 43 45 46 47 50 51 52 54 56 57 58 59 60 64 66 81 82 85 87 88 89 90 1588 1 0.995176 47 1589 1 0.995411 47 1590 1 0.991292 47 1591 1 0.995562 47 1592 1 0.997912 47 1593 6 0.981525 43 47 48 49 50 51 1594 6 0.986767 43 47 49 50 51 52 1595 9 0.998912 43 44 45 47 48 49 50 51 52 1596 3 0.988964 45 47 50 1597 4 0.980165 45 47 57 66 1598 18 0.987419 14 43 45 47 48 49 50 51 52 57 58 64 65 66 81 85 87 90 1599 15 0.984593 43 45 46 47 49 51 52 57 60 73 79 81 87 88 102 1600 15 0.988474 43 44 45 47 50 51 52 56 57 58 59 64 65 66 88 1601 20 0.990938 33 45 46 47 49 50 51 52 56 57 58 59 60 64 65 80 81 82 87 88 1602 21 0.994944 13 35 44 45 47 48 49 50 51 52 56 57 58 59 65 66 81 87 88 91 102 1603 1 0.997857 47 1604 1 0.993563 47 1605 1 0.995678 47 1606 1 0.990099 47 1607 1 0.994298 47 1608 1 0.992944 47 1609 1 0.996762 47 1610 5 0.991922 45 47 50 52 57 1611 5 0.981258 43 47 50 51 52 1612 7 0.981989 43 47 48 51 57 59 66 1613 4 0.981848 45 47 50 51 1614 9 0.995981 43 45 47 48 50 52 57 59 60 1615 3 0.981171 45 47 50 1616 5 0.980154 45 46 47 48 57 1617 16 0.984327 45 47 48 49 50 56 57 58 59 60 64 65 66 87 90 91 1618 7 0.987644 45 47 48 50 57 59 66 1619 25 0.981383 43 44 45 47 48 49 50 51 52 56 57 58 59 60 64 65 66 73 79 81 85 87 88 90 101 1620 1 0.991163 48 1621 1 0.993762 48 1622 1 0.992404 48 1623 5 0.987648 45 47 48 57 59 1624 2 0.980103 47 48 1625 2 0.980456 47 48 1626 1 0.991307 48 1627 1 0.987967 48 1628 1 0.996745 48 1629 1 0.992024 48 1630 1 0.982647 48 1631 9 0.981550 45 47 49 56 57 58 59 64 66 1632 6 0.983769 45 47 49 57 59 66 1633 12 0.984812 12 47 49 50 51 56 57 59 60 64 65 66 1634 1 0.992709 49 1635 1 0.994089 49 1636 1 0.992451 49 1637 2 0.981389 47 49 1638 2 0.992367 47 49 1639 2 0.980794 47 49 1640 1 0.992763 49 1641 1 0.990917 49 1642 1 0.994739 49 1643 1 0.990942 49 1644 1 0.981015 49 1645 22 0.980206 13 43 45 47 48 49 50 51 52 54 55 56 57 58 59 60 64 73 79 89 90 91 1646 5 0.992148 47 50 51 52 59 1647 4 0.994047 47 50 51 52 1648 6 0.987403 47 50 51 52 57 59 1649 22 0.985765 45 47 48 50 51 52 54 56 57 58 59 60 61 64 66 73 74 79 87 88 89 90 1650 4 0.988525 47 50 51 52 1651 7 0.992275 47 50 51 52 57 59 60 1652 5 0.989252 47 50 51 52 57 1653 4 0.985719 47 50 51 52 1654 9 0.991072 47 50 51 52 57 58 59 60 64 1655 5 0.995488 47 50 51 52 54 1656 17 0.980363 46 47 50 51 52 54 55 57 59 60 64 65 66 68 74 79 90 1657 15 0.980152 13 14 48 49 50 51 52 57 58 59 60 64 88 90 91 1658 19 0.991343 14 47 48 49 50 51 52 54 56 57 59 60 64 66 68 74 81 87 90 1659 19 0.980624 43 44 45 46 47 50 51 54 57 58 59 60 64 65 66 73 75 79 90 1660 31 0.981240 9 12 13 14 15 43 44 45 49 50 51 52 57 58 60 64 65 66 68 73 75 77 79 81 82 85 87 88 90 91 102 1661 29 0.980743 34 47 49 50 51 52 54 56 57 58 59 60 61 64 65 66 68 73 74 79 80 81 82 85 87 88 89 90 107 1662 1 0.986897 50 1663 1 0.990892 50 1664 1 0.984209 50 1665 1 0.989649 50 1666 1 0.981856 50 1667 9 0.980008 47 50 51 53 58 59 60 66 90 1668 7 0.982486 48 50 51 52 57 59 60 1669 5 0.994440 45 47 50 51 52 1670 9 0.982958 45 47 50 51 53 54 57 59 66 1671 5 0.998160 47 50 51 52 54 1672 25 0.996521 9 12 14 45 47 48 49 50 51 52 53 54 56 58 59 60 64 65 66 73 74 87 88 89 90 1673 26 0.992946 12 14 43 45 47 48 49 50 51 52 56 57 58 59 66 68 73 74 77 79 87 88 89 90 102 108 1674 14 0.987412 45 47 50 51 52 54 55 56 57 58 59 66 68 90 1675 22 0.980949 43 45 47 49 50 51 52 57 58 59 60 64 65 66 73 74 77 81 87 88 89 90 1676 13 0.982546 47 50 51 52 57 58 59 60 65 66 88 91 102 1677 1 0.989721 50 1678 1 0.992453 50 1679 1 0.985700 50 1680 1 0.992057 50 1681 1 0.987245 50 1682 1 0.984712 50 1683 1 0.989481 50 1684 4 0.996265 47 50 51 52 1685 12 0.989408 48 49 50 51 52 53 54 56 59 64 66 90 1686 4 0.981722 45 47 50 51 1687 4 0.980568 45 47 50 54 1688 9 0.986770 47 49 50 51 52 53 58 59 66 1689 4 0.981004 49 50 51 52 1690 5 0.982988 47 50 52 57 64 1691 14 0.980275 9 14 47 49 50 51 52 56 57 58 59 61 64 66 1692 4 0.985761 50 51 59 60 1693 1 0.985610 51 1694 3 0.986025 50 51 59 1695 17 0.986463 12 13 47 50 51 55 57 58 59 60 61 65 66 74 79 81 89 1696 15 0.994123 43 47 50 51 52 54 57 59 60 64 65 66 68 88 90 1697 4 0.987371 47 50 51 52 1698 12 0.981158 12 47 50 51 52 56 57 58 59 60 81 88 1699 13 0.984363 43 50 51 52 54 57 59 60 61 64 65 66 68 1700 3 0.982647 50 51 52 1701 6 0.981780 50 51 52 57 59 60 1702 6 0.991929 47 50 51 59 60 64 1703 9 0.997798 12 13 47 50 51 52 57 58 59 1704 15 0.995688 9 14 47 50 51 52 56 57 58 59 60 61 65 68 81 1705 23 0.983083 9 12 47 51 52 54 55 56 57 58 59 60 61 64 65 66 68 73 74 76 77 79 90 1706 22 0.981281 9 12 13 47 50 51 56 57 58 59 60 61 64 65 66 73 74 81 87 88 89 90 1707 32 0.985227 4 7 9 12 14 34 45 48 49 50 51 52 56 57 58 59 60 64 65 66 68 73 74 76 80 81 82 85 87 88 90 107 1708 1 0.999735 51 1709 1 0.999742 51 1710 1 0.999681 51 1711 1 0.999800 51 1712 1 0.999682 51 1713 1 0.991417 51 1714 1 0.992245 51 1715 1 0.988800 51 1716 1 0.993974 51 1717 1 0.989758 51 1718 4 0.984465 47 51 52 57 1719 2 0.983712 50 51 1720 6 0.981594 50 51 52 59 60 68 1721 4 0.985698 50 51 52 60 1722 3 0.981642 50 51 52 1723 1 0.999308 51 1724 1 0.999555 51 1725 1 0.999011 51 1726 1 0.999781 51 1727 1 0.999628 51 1728 1 0.999416 51 1729 1 0.999573 51 1730 1 0.981502 51 1731 2 0.997875 50 51 1732 2 0.994552 50 51 1733 1 0.989394 51 1734 1 0.988129 51 1735 1 0.983900 51 1736 1 0.982749 51 1737 25 0.980624 4 9 12 14 44 45 47 49 50 51 52 53 54 56 58 59 60 64 73 79 81 87 88 89 90 1738 4 0.992800 50 52 53 54 1739 4 0.993994 50 52 53 54 1740 4 0.983506 50 51 52 54 1741 15 0.981209 47 50 51 52 54 58 59 60 73 74 79 81 87 89 90 1742 4 0.981975 50 52 53 54 1743 5 0.982362 50 51 52 53 54 1744 5 0.987214 50 51 52 53 54 1745 5 0.986514 47 50 52 53 54 1746 6 0.983188 47 50 51 52 53 90 1747 5 0.987163 50 51 52 53 54 1748 10 0.995713 45 47 50 51 52 53 54 59 60 90 1749 8 0.995516 50 51 52 53 54 73 90 91 1750 3 0.980993 50 52 54 1751 27 0.995415 43 44 45 46 47 49 50 51 52 54 55 57 58 59 60 61 62 64 65 66 68 74 75 76 79 88 90 1752 17 0.981191 43 47 50 52 54 57 59 60 61 64 74 81 87 88 90 91 102 1753 17 0.983572 50 51 52 54 57 58 59 60 61 64 66 73 79 88 89 90 91 1754 1 0.998720 52 1755 1 0.998449 52 1756 1 0.998536 52 1757 1 0.997717 52 1758 1 0.998890 52 1759 2 0.983571 51 52 1760 4 0.990198 50 52 53 108 1761 2 0.987430 52 54 1762 4 0.987085 47 52 53 54 1763 2 0.989192 50 52 1764 5 0.987382 47 51 52 54 90 1765 10 0.983895 47 50 52 53 54 73 79 90 107 108 1766 21 0.982652 44 46 47 50 51 52 53 54 55 57 59 60 61 68 87 89 90 91 102 107 108 1767 8 0.991184 47 50 51 52 54 57 59 74 1768 5 0.988034 47 51 52 54 59 1769 1 0.999062 52 1770 1 0.998662 52 1771 1 0.998329 52 1772 1 0.997867 52 1773 1 0.998598 52 1774 1 0.998846 52 1775 1 0.998166 52 1776 3 0.983785 47 51 52 1777 4 0.995003 47 50 52 54 1778 2 0.984312 52 54 1779 6 0.991559 50 52 54 55 59 107 1780 4 0.997050 50 51 52 54 1781 3 0.986098 47 50 52 1782 2 0.985830 50 52 1783 4 0.983583 50 52 53 54 1784 2 0.982415 52 53 1785 6 0.987432 45 50 52 53 54 90 1786 1 0.989005 53 1787 1 0.983642 53 1788 1 0.988153 53 1789 5 0.993802 47 50 52 53 54 1790 2 0.981549 52 53 1791 2 0.986346 52 53 1792 1 0.988981 53 1793 1 0.988971 53 1794 2 0.996550 52 53 1795 1 0.987302 53 1796 2 0.997219 52 53 1797 15 0.981153 47 50 52 54 55 57 59 60 61 73 74 79 90 107 108 1798 5 0.996311 52 54 55 107 108 1799 4 0.986200 50 54 107 108 1800 11 0.983033 47 50 52 54 55 59 73 74 75 90 108 1801 6 0.980302 47 50 52 54 75 90 1802 3 0.981925 52 54 55 1803 4 0.988771 52 54 107 108 1804 4 0.982072 52 54 55 107 1805 3 0.980649 52 54 55 1806 6 0.996265 47 52 54 55 107 108 1807 5 0.980845 52 54 55 60 107 1808 24 0.999880 43 45 47 48 49 50 51 52 53 54 55 57 59 60 61 68 73 74 75 81 88 90 107 108 1809 7 0.981531 52 54 55 74 75 90 107 1810 21 0.996287 45 47 51 52 54 55 57 58 59 60 61 62 64 73 74 75 79 88 89 90 107 1811 7 0.980964 45 50 52 54 59 60 74 1812 17 0.980095 52 54 55 59 60 61 73 74 75 79 87 88 89 90 91 107 108 1813 17 0.985970 9 14 47 50 51 54 55 58 59 61 62 64 73 74 88 89 90 1814 1 0.996990 54 1815 1 0.996665 54 1816 1 0.995866 54 1817 1 0.996701 54 1818 1 0.999496 54 1819 4 0.985132 50 54 107 108 1820 5 0.985016 47 50 53 54 108 1821 2 0.990021 52 54 1822 3 0.993491 52 54 55 1823 1 0.990078 54 1824 17 0.982284 12 14 50 52 54 57 59 60 61 68 74 79 89 90 91 107 108 1825 4 0.985451 47 50 52 54 1826 15 0.991808 47 51 52 53 54 57 58 59 61 68 73 89 90 91 107 1827 9 0.988975 47 50 52 54 55 59 60 73 74 1828 12 0.988953 47 50 52 54 55 57 59 60 64 66 68 108 1829 1 0.999426 54 1830 1 0.996763 54 1831 1 0.994987 54 1832 1 0.992071 54 1833 1 0.997703 54 1834 1 0.996016 54 1835 1 0.999276 54 1836 1 0.987972 54 1837 2 0.992392 52 54 1838 7 0.998272 45 47 50 52 54 90 107 1839 2 0.986629 52 54 1840 2 0.987996 50 54 1841 2 0.986594 50 54 1842 1 0.990451 54 1843 6 0.986340 51 52 54 55 59 60 1844 2 0.981698 54 55 1845 7 0.981020 50 52 54 55 59 75 90 1846 1 0.993747 55 1847 1 0.989703 55 1848 1 0.994141 55 1849 3 0.994105 52 54 55 1850 2 0.991422 54 55 1851 2 0.985543 54 55 1852 1 0.986529 55 1853 1 0.992361 55 1854 1 0.985299 55 1855 1 0.993083 55 1856 1 0.993360 55 1857 18 0.980283 31 34 35 50 56 57 58 59 60 64 65 66 67 79 81 88 89 90 1858 6 0.981671 34 56 57 65 66 88 1859 1 0.980116 56 1860 3 0.984640 56 57 66 1861 22 0.981985 31 34 35 36 50 56 57 58 59 60 63 64 65 66 67 73 80 81 82 88 89 90 1862 8 0.980658 35 56 57 58 59 65 66 82 1863 16 0.983798 14 15 56 57 58 62 64 65 66 79 81 82 87 88 89 90 1864 22 0.990939 34 35 40 48 49 56 57 58 59 60 64 65 66 67 72 73 79 81 82 87 90 91 1865 14 0.986724 35 56 57 58 59 60 65 66 79 81 82 87 88 89 1866 13 0.982122 15 56 57 58 64 65 66 79 82 87 88 89 90 1867 11 0.980749 35 40 48 56 57 59 64 65 66 67 90 1868 20 0.999006 31 33 34 35 47 50 56 57 58 59 64 65 66 79 81 82 85 87 88 89 1869 5 0.980239 56 57 79 87 88 1870 3 0.982190 56 57 66 1871 21 0.980316 31 34 35 36 56 57 58 59 64 65 66 73 77 79 81 82 83 87 88 89 90 1872 25 0.980786 4 12 15 34 48 56 57 58 59 60 64 65 66 67 73 79 80 81 82 85 87 88 89 90 91 1873 29 0.984651 12 34 35 36 40 41 47 48 51 56 57 58 59 60 64 65 66 67 72 73 79 81 82 85 87 88 90 91 93 1874 1 0.999846 56 1875 1 0.999670 56 1876 1 0.999479 56 1877 1 0.999643 56 1878 1 0.999806 56 1879 1 0.994777 56 1880 1 0.990270 56 1881 1 0.983124 56 1882 1 0.987590 56 1883 1 0.993792 56 1884 5 0.987336 56 57 66 82 88 1885 9 0.985531 35 56 57 58 65 79 81 87 88 1886 9 0.990199 34 35 56 57 58 59 65 66 67 1887 7 0.982752 34 35 56 58 59 60 66 1888 7 0.983233 56 57 65 66 67 87 88 1889 1 0.999805 56 1890 1 0.999425 56 1891 1 0.999345 56 1892 1 0.998963 56 1893 1 0.999396 56 1894 1 0.999182 56 1895 1 0.999866 56 1896 1 0.994417 56 1897 2 0.983860 56 66 1898 2 0.981658 56 58 1899 2 0.989313 56 57 1900 2 0.989575 56 57 1901 2 0.993078 56 57 1902 1 0.995276 56 1903 30 0.980658 4 5 12 14 15 26 36 47 51 56 57 58 59 60 63 64 65 66 67 72 73 79 81 82 83 85 87 88 90 93 1904 7 0.990435 56 57 58 59 64 66 81 1905 4 0.990225 56 57 58 66 1906 6 0.982778 56 57 58 59 66 81 1907 27 0.982164 4 9 14 34 36 47 56 57 58 59 60 61 63 64 65 66 67 72 73 77 79 80 82 83 87 89 90 1908 6 0.987857 56 57 58 59 65 66 1909 9 0.982845 56 57 58 59 65 66 79 87 88 1910 24 0.997602 12 14 47 50 56 57 58 59 60 61 64 65 66 67 77 79 80 81 82 85 87 88 89 90 1911 6 0.981401 56 57 58 59 64 65 1912 10 0.989829 56 57 58 59 60 64 65 66 81 88 1913 6 0.992525 56 57 58 60 65 66 1914 8 0.980099 56 57 58 59 64 65 66 67 1915 19 0.992450 14 15 56 57 58 59 64 65 66 67 79 80 82 83 85 87 88 89 90 1916 12 0.987675 56 57 58 60 64 65 66 67 81 87 88 90 1917 32 0.981280 2 4 12 14 31 34 35 36 41 56 57 58 59 60 61 62 64 65 66 67 72 73 77 79 80 81 82 83 87 88 89 90 1918 35 0.980378 1 4 5 7 12 13 14 15 27 35 48 56 57 58 59 60 61 62 63 64 65 66 67 73 74 79 80 81 82 85 87 88 90 91 93 1919 37 0.980604 4 7 9 14 26 27 34 40 41 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 72 77 79 81 82 83 85 87 88 89 90 93 1920 1 0.988727 57 1921 1 0.988391 57 1922 2 0.989090 56 57 1923 2 0.989312 56 57 1924 1 0.989383 57 1925 6 0.989256 56 57 58 59 65 66 1926 4 0.988308 56 57 58 66 1927 7 0.988299 56 57 58 64 66 81 88 1928 8 0.987543 56 57 58 59 60 64 65 66 1929 12 0.997266 14 56 57 58 59 65 66 67 79 81 88 90 1930 19 0.980618 4 13 56 57 58 59 60 64 65 66 67 80 81 82 83 85 87 88 90 1931 19 0.980542 12 14 15 35 56 57 58 59 60 64 65 66 79 81 85 87 88 89 90 1932 19 0.980680 12 35 47 50 51 56 57 58 59 60 64 66 67 77 79 81 82 88 89 1933 22 0.980171 14 15 34 40 41 56 57 58 59 60 61 62 63 64 65 66 67 72 74 82 85 90 1934 58 0.999638 1 2 4 5 7 9 10 12 13 14 15 24 25 26 27 31 35 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 72 73 74 76 77 78 79 80 81 82 83 85 86 87 88 89 90 91 93 100 1935 1 0.990720 57 1936 1 0.982577 57 1937 1 0.990660 57 1938 2 0.981662 57 66 1939 1 0.983227 57 1940 1 0.982349 57 1941 1 0.991873 57 1942 5 0.981251 56 57 59 66 67 1943 9 0.986359 56 57 58 59 60 64 67 81 88 1944 8 0.986833 56 57 59 64 65 66 81 88 1945 8 0.992173 56 57 58 59 65 66 67 81 1946 14 0.998039 35 50 56 57 58 59 60 64 65 66 67 81 87 89 1947 12 0.988959 15 56 57 58 59 65 66 79 81 87 88 90 1948 8 0.981047 56 57 65 66 67 81 82 83 1949 41 0.980805 4 5 7 12 13 14 15 34 47 48 49 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 72 73 76 77 79 80 81 82 83 85 87 88 89 90 91 1950 6 0.980742 57 58 59 60 66 90 1951 3 0.988978 57 58 59 1952 6 0.983816 56 58 59 64 65 66 1953 25 0.992127 12 47 51 56 57 58 59 60 61 62 63 64 65 66 68 73 77 79 80 82 83 87 88 89 90 1954 5 0.980881 56 57 58 59 66 1955 8 0.980975 56 57 58 59 60 64 65 66 1956 7 0.982317 57 58 59 64 65 66 67 1957 8 0.982861 57 58 59 60 64 65 79 81 1958 10 0.981605 56 57 58 59 64 65 77 81 88 89 1959 8 0.983235 50 56 57 58 59 60 64 65 1960 5 0.986684 56 57 58 59 66 1961 25 0.998452 13 47 50 51 56 57 58 59 60 63 64 65 66 73 74 76 77 79 80 81 83 85 88 89 90 1962 5 0.985028 57 58 59 64 66 1963 26 0.980782 4 12 14 15 47 50 56 57 58 60 61 62 63 64 65 66 67 68 73 74 76 79 81 82 89 90 1964 35 0.991045 5 9 13 14 15 34 48 51 56 57 58 59 60 61 62 63 64 65 66 68 73 74 76 77 78 79 80 81 82 83 87 88 89 90 91 1965 20 0.983433 14 47 50 51 56 57 58 59 61 64 65 66 67 68 72 73 79 80 82 90 1966 1 0.999661 58 1967 1 0.999162 58 1968 1 0.998855 58 1969 1 0.999191 58 1970 1 0.999661 58 1971 1 0.989399 58 1972 2 0.984088 58 59 1973 3 0.990511 57 58 59 1974 2 0.983569 57 58 1975 1 0.989436 58 1976 7 0.984589 56 57 58 59 65 88 90 1977 8 0.985216 56 57 58 59 60 65 66 79 1978 10 0.988213 56 57 58 59 60 62 64 65 66 87 1979 6 0.981658 57 58 59 60 65 66 1980 13 0.980574 56 57 58 59 60 63 65 66 79 81 82 87 88 1981 1 0.999612 58 1982 1 0.998949 58 1983 1 0.999641 58 1984 1 0.998580 58 1985 1 0.998898 58 1986 1 0.999105 58 1987 1 0.999616 58 1988 1 0.987861 58 1989 3 0.989341 56 58 59 1990 2 0.988337 58 59 1991 4 0.981953 58 59 60 66 1992 5 0.988115 56 58 59 64 66 1993 3 0.981075 57 58 66 1994 1 0.987434 58 1995 23 0.981399 4 9 57 58 59 60 61 62 63 64 65 66 68 71 72 73 77 80 81 82 88 89 90 1996 11 0.994278 57 58 59 60 63 64 65 66 77 79 90 1997 5 0.993537 58 59 60 64 65 1998 9 0.980515 57 58 59 60 63 64 65 66 79 1999 28 0.980691 9 12 47 50 56 57 58 59 60 61 62 63 64 65 66 67 68 73 76 77 79 81 82 83 87 88 89 90 2000 7 0.980523 56 58 59 60 64 65 66 2001 10 0.980430 56 58 59 60 61 62 64 66 81 90 2002 4 0.980305 58 59 60 64 2003 7 0.980241 56 58 59 60 64 65 66 2004 9 0.981706 58 59 60 61 62 64 66 67 77 2005 5 0.984932 58 59 60 64 66 2006 12 0.981475 56 57 58 59 60 61 63 64 65 66 77 79 2007 17 0.992381 12 56 57 58 59 60 61 63 64 65 66 73 77 79 81 88 90 2008 15 0.981058 14 57 58 59 60 61 62 63 64 65 66 77 79 88 90 2009 32 0.981004 1 5 9 12 47 50 51 52 56 57 58 59 60 61 63 64 65 66 67 69 70 73 76 77 78 79 80 81 87 88 89 90 2010 28 0.980686 4 5 7 9 10 13 14 56 57 58 59 60 62 63 64 65 66 73 74 77 78 79 80 82 87 88 89 90 2011 45 0.980056 4 5 7 11 13 14 24 26 27 29 45 47 50 54 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 93 2012 1 0.991655 59 2013 1 0.991954 59 2014 1 0.986968 59 2015 1 0.986179 59 2016 1 0.993352 59 2017 6 0.982824 57 59 60 61 63 64 2018 7 0.986004 58 59 60 61 65 66 79 2019 7 0.988341 57 58 59 60 61 63 68 2020 6 0.988884 57 58 59 60 64 65 2021 11 0.981511 57 59 60 61 62 63 64 65 66 68 79 2022 19 0.981037 9 12 13 56 57 58 59 60 61 63 64 65 67 74 79 80 82 83 89 2023 16 0.980672 9 12 56 57 58 59 60 61 62 63 65 66 76 77 79 90 2024 18 0.980405 4 9 12 56 57 58 59 60 61 62 63 64 65 66 72 79 81 82 2025 19 0.982286 5 9 14 50 51 56 57 58 59 60 62 63 64 65 66 67 77 81 88 2026 26 0.986864 4 7 12 51 57 58 59 60 61 62 63 64 66 68 72 76 77 78 79 80 81 82 87 88 89 90 2027 1 0.993261 59 2028 1 0.988197 59 2029 1 0.994655 59 2030 1 0.982427 59 2031 1 0.984087 59 2032 1 0.989221 59 2033 1 0.992836 59 2034 5 0.980386 57 59 60 64 65 2035 11 0.995537 9 58 59 60 61 63 64 65 66 79 81 2036 12 0.980992 56 57 59 60 63 64 65 66 79 81 88 90 2037 9 0.989173 57 58 59 60 62 64 65 66 68 2038 7 0.986143 57 58 59 60 61 64 65 2039 16 0.995271 50 51 57 58 59 60 61 62 63 64 65 68 77 79 80 90 2040 7 0.984368 57 58 59 61 63 64 65 2041 23 0.980402 9 13 14 51 56 57 58 59 60 61 62 63 64 65 66 68 73 74 77 79 80 81 90 2042 9 0.995884 57 59 60 61 62 64 65 66 68 2043 6 0.983119 58 60 61 65 66 68 2044 17 0.993079 9 14 57 58 59 60 61 62 63 64 65 66 68 76 77 79 90 2045 32 0.980827 4 7 9 12 14 47 50 56 57 58 59 60 61 62 63 64 65 66 68 69 73 74 76 78 79 81 82 83 87 88 89 90 2046 6 0.980824 57 58 59 60 61 64 2047 6 0.985411 58 59 60 61 63 64 2048 8 0.991879 58 59 60 61 64 66 68 79 2049 4 0.982071 59 60 61 63 2050 9 0.987130 58 59 60 61 62 63 64 79 90 2051 6 0.982261 58 59 60 61 64 68 2052 17 0.981220 4 9 14 50 56 58 59 60 61 62 64 65 68 69 77 88 90 2053 12 0.981298 12 57 58 59 60 61 64 74 76 79 81 90 2054 17 0.980623 57 58 59 60 61 62 64 65 66 68 74 76 77 79 80 81 90 2055 21 0.980214 9 12 14 50 51 56 57 58 59 60 61 62 63 64 66 69 70 76 77 79 81 2056 28 0.982265 7 9 10 13 14 50 56 57 59 60 61 62 63 64 65 66 73 74 76 77 78 80 81 82 87 88 89 90 2057 29 0.989725 7 9 13 47 51 54 56 57 58 59 60 61 62 63 64 65 66 68 71 75 77 78 79 80 81 82 88 89 90 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10 12 51 56 57 58 59 60 61 62 63 64 65 66 68 69 76 79 81 90 2088 4 0.994051 60 61 62 69 2089 3 0.992998 60 61 62 2090 22 0.995967 5 7 9 12 14 57 58 59 60 61 62 63 64 65 66 68 69 76 77 78 81 90 2091 17 0.980831 9 12 57 58 59 60 61 62 63 64 65 66 69 76 77 81 90 2092 7 0.981843 57 59 60 61 62 63 69 2093 11 0.980433 57 58 59 60 61 62 63 65 66 67 70 2094 6 0.993049 59 60 61 62 64 69 2095 8 0.983525 57 58 59 60 61 62 69 74 2096 9 0.981688 57 60 61 62 64 66 79 81 90 2097 6 0.980479 59 61 62 64 65 69 2098 7 0.983350 59 60 61 62 63 64 69 2099 12 0.984014 10 58 59 60 61 62 64 74 77 79 81 90 2100 9 0.988392 59 60 61 62 64 65 66 68 69 2101 25 0.980544 4 7 14 50 51 56 57 59 60 61 62 63 64 65 66 67 68 69 70 76 77 78 80 81 88 2102 21 0.988073 7 9 10 57 58 59 60 61 62 63 64 65 66 74 76 77 79 80 81 89 90 2103 28 0.980753 8 12 13 14 54 56 57 58 59 60 61 62 63 64 65 66 68 69 71 73 74 77 78 79 80 81 82 90 2104 1 0.996018 61 2105 1 0.997973 61 2106 1 0.996223 61 2107 1 0.991408 61 2108 1 0.996963 61 2109 3 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80 82 83 88 89 90 93 2241 31 0.980472 4 7 9 24 25 27 29 47 50 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 76 77 79 81 82 83 90 2242 1 0.993173 64 2243 1 0.995315 64 2244 1 0.991746 64 2245 1 0.990757 64 2246 1 0.995127 64 2247 7 0.982865 57 58 59 60 64 65 66 2248 5 0.981120 59 62 63 64 65 2249 5 0.983040 62 63 64 65 66 2250 7 0.984829 57 58 59 60 63 64 71 2251 4 0.985658 60 63 64 65 2252 14 0.982883 4 7 12 58 59 60 61 62 63 64 65 66 67 90 2253 17 0.983938 4 5 9 56 57 58 59 60 62 63 64 65 66 77 79 81 90 2254 25 0.981952 4 5 7 9 14 15 56 57 58 59 60 61 62 64 65 66 67 71 72 77 79 80 81 88 90 2255 14 0.985084 4 9 57 58 59 60 61 62 63 64 65 66 71 81 2256 21 0.980571 9 12 14 57 58 59 60 61 62 63 64 65 66 71 72 77 79 80 81 82 90 2257 1 0.994206 64 2258 1 0.991868 64 2259 1 0.995751 64 2260 1 0.989919 64 2261 1 0.989731 64 2262 1 0.993599 64 2263 1 0.993611 64 2264 4 0.981241 58 59 60 64 2265 6 0.986978 58 59 63 64 65 66 2266 4 0.982012 62 63 64 65 2267 6 0.983091 59 62 63 64 65 66 2268 6 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90 93 2287 34 0.983727 4 14 15 19 20 22 24 25 26 27 47 56 57 58 59 60 61 62 63 64 65 66 67 72 73 77 79 80 81 82 83 88 90 93 2288 1 0.997511 65 2289 1 0.996075 65 2290 1 0.992618 65 2291 1 0.995517 65 2292 1 0.996895 65 2293 3 0.986309 57 64 65 2294 4 0.982152 59 64 65 66 2295 7 0.986991 57 58 59 63 65 66 67 2296 8 0.995160 56 57 58 59 63 64 65 67 2297 3 0.983156 59 65 66 2298 15 0.980985 12 14 24 25 57 58 59 64 65 66 67 72 81 83 88 2299 17 0.980935 4 14 58 59 60 63 64 65 66 67 77 79 80 81 82 88 90 2300 17 0.988484 5 7 24 25 56 57 58 59 60 63 64 65 66 67 80 81 82 2301 18 0.985503 12 25 29 56 57 58 59 60 61 62 63 64 65 66 67 72 77 79 2302 26 0.988431 1 4 5 7 14 20 27 57 58 59 60 63 64 65 66 67 72 77 80 81 82 83 88 89 90 93 2303 1 0.997663 65 2304 1 0.993080 65 2305 1 0.996017 65 2306 1 0.993032 65 2307 1 0.991385 65 2308 1 0.994705 65 2309 1 0.997577 65 2310 4 0.984544 63 64 65 66 2311 4 0.982063 59 64 65 66 2312 4 0.981719 57 65 66 67 2313 5 0.980510 57 59 65 66 67 2314 6 0.986956 57 59 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0.996480 91 3327 1 0.997164 91 3328 1 0.996745 91 3329 3 0.984121 89 91 102 3330 1 0.981973 91 3331 3 0.984387 89 91 101 3332 3 0.988202 88 89 91 3333 6 0.995099 81 87 89 90 91 109 3334 15 0.984795 45 52 56 57 59 66 81 82 87 88 89 90 91 102 109 3335 23 0.981218 34 45 47 56 57 58 60 64 65 66 74 79 81 82 83 85 87 88 89 90 91 100 109 3336 19 0.980987 47 57 59 60 66 73 74 77 79 80 81 85 87 88 89 90 91 101 102 3337 17 0.993166 44 56 57 73 77 79 80 81 82 83 85 88 89 90 91 100 102 3338 10 0.984502 47 57 59 85 87 88 89 90 91 109 3339 1 0.997253 91 3340 1 0.996176 91 3341 1 0.998654 91 3342 1 0.999152 91 3343 1 0.992728 91 3344 1 0.995747 91 3345 1 0.994573 91 3346 2 0.988721 89 91 3347 2 0.980251 90 91 3348 2 0.981202 88 91 3349 3 0.981200 88 91 101 3350 3 0.985574 89 90 91 3351 5 0.982129 81 88 90 91 109 3352 5 0.993562 79 81 89 90 91 3353 6 0.985329 59 64 74 76 79 92 3354 2 0.981225 76 92 3355 10 0.981712 57 59 60 64 73 74 76 77 90 92 3356 1 0.989991 92 3357 1 0.984935 92 3358 1 0.989353 92 3359 2 0.986765 76 92 3360 5 0.985609 59 60 64 76 92 3361 2 0.982577 76 92 3362 1 0.991890 92 3363 1 0.986452 92 3364 2 0.995754 76 92 3365 2 0.996509 76 92 3366 1 0.990484 92 3367 9 0.981374 57 65 79 80 81 82 83 88 93 3368 3 0.981300 82 83 93 3369 11 0.983342 25 57 59 65 79 81 82 83 84 85 93 3370 1 0.992605 93 3371 1 0.991588 93 3372 1 0.994099 93 3373 2 0.983373 82 93 3374 3 0.980143 81 82 93 3375 2 0.982942 82 93 3376 1 0.992379 93 3377 1 0.993681 93 3378 1 0.989489 93 3379 1 0.991401 93 3380 1 0.985803 93 3381 4 0.980326 82 83 84 94 3382 2 0.983944 84 94 3383 11 0.993726 24 25 66 81 82 83 84 85 87 93 94 3384 1 0.992158 94 3385 1 0.992614 94 3386 1 0.993001 94 3387 2 0.991021 84 94 3388 2 0.990257 84 94 3389 2 0.986545 84 94 3390 1 0.993283 94 3391 1 0.993811 94 3392 1 0.986795 94 3393 1 0.992644 94 3394 1 0.984071 94 3395 3 0.981305 84 85 95 3396 4 0.988490 81 84 85 95 3397 4 0.986836 82 84 85 95 3398 1 0.989916 95 3399 1 0.996426 95 3400 1 0.991647 95 3401 2 0.993515 84 95 3402 2 0.996131 84 95 3403 2 0.986538 84 95 3404 1 0.988799 95 3405 1 0.982758 95 3406 1 0.998334 95 3407 1 0.995997 95 3408 1 0.986068 95 3409 6 0.985137 36 81 84 85 87 96 3410 4 0.988060 83 84 85 96 3411 14 0.989798 34 36 40 41 65 66 67 81 82 84 85 87 88 96 3412 1 0.995826 96 3413 1 0.990387 96 3414 1 0.990262 96 3415 2 0.988148 84 96 3416 2 0.988919 84 96 3417 2 0.985859 84 96 3418 1 0.996914 96 3419 1 0.986784 96 3420 1 0.987765 96 3421 1 0.982047 96 3422 1 0.996786 96 3423 3 0.983836 85 86 97 3424 3 0.985358 85 86 97 3425 6 0.992028 82 83 85 86 87 97 3426 1 0.990505 97 3427 1 0.993240 97 3428 1 0.994168 97 3429 2 0.989432 86 97 3430 2 0.992915 86 97 3431 2 0.993389 86 97 3432 1 0.993936 97 3433 1 0.989710 97 3434 1 0.997750 97 3435 1 0.989941 97 3436 1 0.980269 97 3437 2 0.981653 86 98 3438 2 0.985754 86 98 3439 3 0.982175 85 86 98 3440 1 0.990916 98 3441 1 0.991973 98 3442 1 0.995375 98 3443 2 0.988245 86 98 3444 2 0.993154 86 98 3445 2 0.994393 86 98 3446 1 0.990322 98 3447 1 0.993135 98 3448 1 0.994933 98 3449 1 0.988109 98 3450 1 0.984633 98 3451 4 0.981666 83 85 86 99 3452 3 0.983499 85 86 99 3453 5 0.980602 36 83 85 86 99 3454 1 0.994344 99 3455 1 0.992895 99 3456 1 0.990286 99 3457 2 0.985718 86 99 3458 2 0.992148 86 99 3459 2 0.994138 86 99 3460 1 0.990942 99 3461 1 0.992805 99 3462 1 0.984078 99 3463 1 0.990205 99 3464 1 0.993778 99 3465 8 0.980975 57 82 83 85 86 87 90 100 3466 3 0.980492 85 87 100 3467 11 0.995534 57 81 82 83 85 86 87 88 90 91 100 3468 1 0.991665 100 3469 1 0.991540 100 3470 1 0.993376 100 3471 2 0.981082 87 100 3472 3 0.986538 87 88 100 3473 4 0.987035 85 87 88 100 3474 1 0.991656 100 3475 1 0.993479 100 3476 1 0.990504 100 3477 1 0.990642 100 3478 1 0.984650 100 3479 7 0.982861 81 87 88 89 90 91 101 3480 3 0.988668 90 91 101 3481 25 0.998952 31 44 45 47 48 56 57 58 59 66 73 79 81 82 83 85 87 88 89 90 91 100 101 102 109 3482 1 0.996320 101 3483 1 0.989556 101 3484 1 0.991299 101 3485 2 0.983416 91 101 3486 2 0.991688 91 101 3487 3 0.983468 89 91 101 3488 1 0.998536 101 3489 2 0.998811 91 101 3490 1 0.991046 101 3491 1 0.981745 101 3492 1 0.999199 101 3493 6 0.981548 73 81 87 88 91 102 3494 3 0.981663 73 91 102 3495 19 0.996443 44 47 52 57 59 73 74 79 81 82 85 87 88 89 90 91 101 102 109 3496 1 0.989973 102 3497 1 0.992415 102 3498 1 0.994674 102 3499 4 0.992736 73 91 101 102 3500 3 0.990353 90 91 102 3501 2 0.981629 91 102 3502 1 0.993387 102 3503 1 0.993226 102 3504 1 0.993505 102 3505 1 0.988184 102 3506 1 0.981404 102 3507 2 0.982896 1 103 3508 5 0.986013 1 5 57 66 103 3509 3 0.993426 1 5 103 3510 1 0.990778 103 3511 1 0.995682 103 3512 1 0.990367 103 3513 2 0.989103 1 103 3514 2 0.997410 1 103 3515 2 0.990526 1 103 3516 1 0.987523 103 3517 1 0.988381 103 3518 1 0.991987 103 3519 1 0.993544 103 3520 1 0.987877 103 3521 2 0.983926 16 104 3522 3 0.988225 16 19 104 3523 7 0.999148 16 18 19 20 22 29 104 3524 1 0.989297 104 3525 1 0.989848 104 3526 1 0.997936 104 3527 2 0.994445 16 104 3528 2 0.989349 16 104 3529 2 0.995382 16 104 3530 1 0.980146 104 3531 1 0.999475 104 3532 1 0.997926 104 3533 2 0.999048 16 104 3534 1 0.993183 104 3535 2 0.981652 31 105 3536 3 0.994621 31 36 105 3537 3 0.980543 31 88 105 3538 1 0.989865 105 3539 1 0.997401 105 3540 1 0.991406 105 3541 2 0.993593 31 105 3542 2 0.995343 31 105 3543 2 0.984720 31 105 3544 1 0.983554 105 3545 1 0.980506 105 3546 1 0.997259 105 3547 1 0.998490 105 3548 1 0.991036 105 3549 3 0.987109 43 45 106 3550 3 0.985757 43 45 106 3551 3 0.995078 43 45 106 3552 1 0.993709 106 3553 1 0.993016 106 3554 1 0.995011 106 3555 2 0.981739 43 106 3556 2 0.983686 43 106 3557 2 0.984857 43 106 3558 1 0.989210 106 3559 1 0.992047 106 3560 1 0.988527 106 3561 1 0.993566 106 3562 1 0.993917 106 3563 3 0.988206 52 54 107 3564 3 0.987820 52 54 107 3565 4 0.995912 50 52 54 107 3566 1 0.991948 107 3567 1 0.994312 107 3568 1 0.992341 107 3569 2 0.985583 54 107 3570 2 0.995868 54 107 3571 2 0.992736 54 107 3572 1 0.993209 107 3573 1 0.990453 107 3574 1 0.997901 107 3575 1 0.991332 107 3576 2 0.999294 54 107 3577 2 0.985766 54 108 3578 2 0.982808 54 108 3579 2 0.983226 54 108 3580 1 0.992755 108 3581 1 0.995709 108 3582 1 0.992026 108 3583 2 0.987645 54 108 3584 2 0.997861 54 108 3585 2 0.994706 54 108 3586 1 0.988345 108 3587 1 0.990047 108 3588 1 0.992719 108 3589 1 0.994613 108 3590 1 0.987529 108 3591 4 0.982621 81 87 91 109 3592 3 0.981973 90 91 109 3593 5 0.990279 81 87 90 91 109 3594 1 0.991506 109 3595 1 0.996398 109 3596 1 0.992019 109 3597 2 0.993842 91 109 3598 2 0.994783 91 109 3599 2 0.986560 91 109 3600 1 0.983928 109 3601 1 0.986791 109 3602 1 0.992421 109 3603 1 0.997454 109 3604 1 0.991357 109 CPU time [min]: 5.622 Wall time [min]: 0.709 Constructing orbital domains... Warning! The HOMO-LUMO gap is only 0.0286 au! drpaalg has been changed to plasmon to avoid convergence problems and unphysical solutions. To avoid this set drpaalg=fit in the input file. MO: 1 # of MOs/atoms: 198 64 MOs in domain: 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 3507 3508 3509 3510 3511 3512 3513 3514 3515 3516 3517 3518 3519 3520 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 77 78 79 80 81 82 83 84 85 87 88 89 90 93 103 MO: 2 # of MOs/atoms: 60 35 MOs in domain: 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 3577 3578 3579 3580 3581 3582 3583 3584 3585 3586 3587 3588 3589 3590 Atoms in domain: 9 12 14 43 45 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 64 66 68 73 74 75 79 81 87 88 89 90 91 107 108 MO: 3 # of MOs/atoms: 138 41 MOs in domain: 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 Atoms in domain: 9 14 47 48 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 68 69 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 102 109 MO: 4 # of MOs/atoms: 460 78 MOs in domain: 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 5 # of MOs/atoms: 368 61 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 1 4 5 7 9 10 11 12 13 14 15 24 25 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 93 101 102 109 MO: 6 # of MOs/atoms: 230 56 MOs in domain: 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 Atoms in domain: 4 14 22 24 25 26 27 31 34 35 36 37 40 41 45 47 48 56 57 58 59 60 62 63 64 65 66 67 72 73 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 109 MO: 7 # of MOs/atoms: 230 61 MOs in domain: 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 Atoms in domain: 1 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 22 24 25 26 27 29 41 47 50 51 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 87 88 89 90 92 93 MO: 8 # of MOs/atoms: 92 35 MOs in domain: 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 Atoms in domain: 31 33 34 43 44 45 46 47 48 50 51 52 53 54 56 57 58 59 60 66 73 74 79 81 82 83 85 87 88 89 90 91 101 102 106 MO: 9 # of MOs/atoms: 184 56 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 Atoms in domain: 1 4 5 7 9 10 11 12 13 14 24 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 93 MO: 10 # of MOs/atoms: 92 38 MOs in domain: 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 Atoms in domain: 9 14 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 68 69 73 74 75 76 77 78 79 80 81 82 85 87 88 89 90 91 92 102 MO: 11 # of MOs/atoms: 138 59 MOs in domain: 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 Atoms in domain: 1 4 5 7 9 10 11 12 13 14 15 24 26 27 29 34 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 93 MO: 12 # of MOs/atoms: 414 79 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 Atoms in domain: 1 2 3 4 5 6 7 9 10 11 12 13 14 15 19 20 22 24 25 26 27 29 31 34 35 36 40 41 44 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 100 101 102 109 MO: 13 # of MOs/atoms: 92 47 MOs in domain: 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 Atoms in domain: 1 4 14 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 47 56 57 58 59 60 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 93 96 99 105 MO: 14 # of MOs/atoms: 184 52 MOs in domain: 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 24 25 31 34 35 36 37 40 41 45 47 48 56 57 58 59 60 61 63 64 65 66 67 73 74 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 109 MO: 15 # of MOs/atoms: 368 77 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 16 # of MOs/atoms: 184 70 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 17 # of MOs/atoms: 92 59 MOs in domain: 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 Atoms in domain: 1 2 3 4 5 7 9 12 14 15 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 77 78 79 80 81 82 83 84 85 87 88 89 90 93 103 MO: 18 # of MOs/atoms: 92 42 MOs in domain: 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 12 13 14 15 19 20 24 27 29 40 47 50 56 57 58 59 60 61 62 63 64 65 66 67 71 72 79 81 82 83 88 103 MO: 19 # of MOs/atoms: 322 78 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 Atoms in domain: 1 2 3 4 5 6 7 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 33 34 35 36 37 40 41 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 20 # of MOs/atoms: 138 57 MOs in domain: 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 Atoms in domain: 4 7 9 12 13 14 15 31 33 34 35 36 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 64 65 66 68 73 74 75 76 77 79 80 81 82 83 85 87 88 89 90 91 101 102 106 107 108 109 MO: 21 # of MOs/atoms: 350 61 MOs in domain: 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 3351 3352 3479 3480 3481 3482 3483 3484 3485 3486 3487 3488 3489 3490 3491 3492 3591 3592 3593 3594 3595 3596 3597 3598 3599 3600 3601 3602 3603 3604 Atoms in domain: 24 25 31 34 35 36 37 40 41 43 44 45 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 109 MO: 22 # of MOs/atoms: 322 63 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 Atoms in domain: 1 4 5 7 9 10 11 12 13 14 15 24 25 26 27 29 35 36 41 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 MO: 23 # of MOs/atoms: 138 57 MOs in domain: 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 Atoms in domain: 4 9 12 13 14 15 31 33 34 35 36 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 68 73 74 75 76 77 79 80 81 82 83 85 87 88 89 90 91 101 102 106 107 108 109 MO: 24 # of MOs/atoms: 92 28 MOs in domain: 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 Atoms in domain: 4 5 6 7 8 9 10 11 12 13 14 47 51 56 57 58 59 60 61 62 63 64 65 66 68 72 79 81 MO: 25 # of MOs/atoms: 184 47 MOs in domain: 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 Atoms in domain: 1 3 4 5 6 7 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 36 40 41 56 57 59 61 62 63 64 65 66 67 71 72 77 79 80 81 82 83 84 85 88 93 MO: 26 # of MOs/atoms: 138 62 MOs in domain: 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 Atoms in domain: 1 2 3 4 5 6 7 9 12 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 76 77 78 79 80 81 82 83 84 85 87 88 89 90 93 103 MO: 27 # of MOs/atoms: 230 49 MOs in domain: 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 24 34 35 36 41 44 45 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 101 102 109 MO: 28 # of MOs/atoms: 368 79 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 100 103 MO: 29 # of MOs/atoms: 230 55 MOs in domain: 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 4 14 22 24 25 26 27 34 35 36 40 41 47 48 56 57 58 59 60 61 62 63 64 65 66 67 68 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 100 101 102 109 MO: 30 # of MOs/atoms: 230 50 MOs in domain: 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 9 14 34 35 36 47 48 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 100 101 102 109 MO: 31 # of MOs/atoms: 230 54 MOs in domain: 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 4 5 7 8 9 10 11 12 13 14 15 24 25 27 29 47 50 51 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 87 88 89 90 92 93 MO: 32 # of MOs/atoms: 138 46 MOs in domain: 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 24 25 34 35 36 41 45 47 48 56 57 58 59 60 61 63 64 65 66 67 73 74 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 96 97 98 100 101 102 105 109 MO: 33 # of MOs/atoms: 138 38 MOs in domain: 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 Atoms in domain: 1 4 5 6 7 8 9 10 11 12 13 14 15 47 50 51 56 57 58 59 60 61 62 63 64 65 66 68 72 76 77 79 81 82 83 87 88 90 MO: 34 # of MOs/atoms: 276 76 MOs in domain: 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 2 4 5 7 9 10 11 12 13 14 15 24 25 26 27 29 31 34 35 36 40 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 86 87 88 89 90 91 93 100 102 107 108 MO: 35 # of MOs/atoms: 92 38 MOs in domain: 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 Atoms in domain: 9 14 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 68 69 73 74 75 76 77 78 79 80 81 82 85 87 88 89 90 91 92 102 MO: 36 # of MOs/atoms: 184 70 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 31 33 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 37 # of MOs/atoms: 276 79 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 31 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 103 105 109 MO: 38 # of MOs/atoms: 92 41 MOs in domain: 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 Atoms in domain: 3 4 5 7 14 19 20 21 22 23 24 25 26 27 28 29 36 40 41 56 57 59 61 62 63 64 65 66 67 71 72 77 79 81 82 83 84 85 88 93 94 MO: 39 # of MOs/atoms: 184 55 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 Atoms in domain: 1 4 5 7 9 10 11 12 13 14 24 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 93 MO: 40 # of MOs/atoms: 138 67 MOs in domain: 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 47 48 49 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 76 77 78 79 80 81 82 83 84 85 87 88 89 90 91 93 103 MO: 41 # of MOs/atoms: 106 44 MOs in domain: 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 3121 3122 3437 3438 3439 3440 3441 3442 3443 3444 3445 3446 3447 3448 3449 3450 Atoms in domain: 24 25 31 34 35 36 37 40 41 47 48 56 57 58 59 60 64 65 66 67 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 109 MO: 42 # of MOs/atoms: 230 73 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 Atoms in domain: 1 2 3 4 5 6 7 9 10 12 13 14 15 19 20 22 24 25 26 27 28 29 31 33 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 43 # of MOs/atoms: 60 22 MOs in domain: 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 Atoms in domain: 16 19 20 21 22 23 24 25 27 28 29 57 59 63 64 65 66 67 72 81 82 83 MO: 44 # of MOs/atoms: 106 41 MOs in domain: 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 12 13 14 15 19 20 24 27 29 40 50 56 57 58 59 60 61 62 63 64 65 66 67 71 72 79 81 82 83 88 103 MO: 45 # of MOs/atoms: 92 35 MOs in domain: 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 Atoms in domain: 31 33 34 43 44 45 46 47 48 50 51 52 53 54 56 57 58 59 60 66 73 74 79 81 82 83 85 87 88 89 90 91 101 102 106 MO: 46 # of MOs/atoms: 230 47 MOs in domain: 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 24 34 35 36 41 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 101 102 109 MO: 47 # of MOs/atoms: 138 42 MOs in domain: 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 Atoms in domain: 3 4 5 7 14 16 19 20 21 22 23 24 25 26 27 28 29 36 40 41 56 57 59 61 62 63 64 65 66 67 71 72 77 79 81 82 83 84 85 88 93 94 MO: 48 # of MOs/atoms: 152 54 MOs in domain: 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 12 13 14 15 19 20 24 25 27 29 40 47 50 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 76 77 78 79 80 81 82 83 88 89 90 93 103 MO: 49 # of MOs/atoms: 106 37 MOs in domain: 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 Atoms in domain: 4 5 6 7 9 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 57 59 62 63 64 65 66 67 71 72 81 82 83 85 93 104 MO: 50 # of MOs/atoms: 106 40 MOs in domain: 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 3381 3382 3383 3384 3385 3386 3387 3388 3389 3390 3391 3392 3393 3394 Atoms in domain: 24 25 26 27 34 35 36 40 41 56 57 58 59 60 64 65 66 67 73 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 100 MO: 51 # of MOs/atoms: 60 17 MOs in domain: 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 Atoms in domain: 4 7 16 17 18 19 20 21 22 24 27 29 30 64 65 66 104 MO: 52 # of MOs/atoms: 106 33 MOs in domain: 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 Atoms in domain: 4 5 6 7 9 14 16 17 18 19 20 21 22 24 25 27 28 29 30 57 59 62 63 64 65 66 67 71 72 81 82 83 104 MO: 53 # of MOs/atoms: 60 51 MOs in domain: 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 Atoms in domain: 4 9 12 13 14 15 31 33 34 35 36 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 64 65 66 68 73 74 77 79 80 81 82 83 85 87 88 89 90 91 101 102 106 109 MO: 54 # of MOs/atoms: 60 40 MOs in domain: 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 3535 3536 3537 3538 3539 3540 3541 3542 3543 3544 3545 3546 3547 3548 Atoms in domain: 1 4 12 14 31 32 33 34 35 36 37 38 39 40 41 43 45 47 48 56 57 58 59 60 64 65 66 67 79 81 82 83 84 85 86 87 88 90 91 105 MO: 55 # of MOs/atoms: 106 45 MOs in domain: 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 Atoms in domain: 1 3 4 5 6 7 14 16 19 20 21 22 23 24 25 26 27 28 29 30 36 40 41 56 57 59 61 62 63 64 65 66 67 71 72 77 79 80 81 82 83 84 85 88 93 MO: 56 # of MOs/atoms: 198 66 MOs in domain: 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 76 77 78 79 80 81 82 83 84 85 87 88 89 90 93 103 MO: 57 # of MOs/atoms: 106 44 MOs in domain: 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 3121 3122 3451 3452 3453 3454 3455 3456 3457 3458 3459 3460 3461 3462 3463 3464 Atoms in domain: 24 25 31 34 35 36 37 40 41 47 48 56 57 58 59 60 64 65 66 67 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 109 MO: 58 # of MOs/atoms: 60 34 MOs in domain: 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 3409 3410 3411 3412 3413 3414 3415 3416 3417 3418 3419 3420 3421 3422 Atoms in domain: 24 25 26 27 34 35 36 40 41 57 58 59 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 93 94 95 96 97 98 MO: 59 # of MOs/atoms: 152 45 MOs in domain: 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 3351 3352 3479 3480 3481 3482 3483 3484 3485 3486 3487 3488 3489 3490 3491 3492 Atoms in domain: 31 34 43 44 45 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 85 86 87 88 89 90 91 100 101 102 109 MO: 60 # of MOs/atoms: 152 46 MOs in domain: 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 3121 3122 3423 3424 3425 3426 3427 3428 3429 3430 3431 3432 3433 3434 3435 3436 Atoms in domain: 24 25 26 31 34 35 36 37 40 41 47 48 56 57 58 59 60 64 65 66 67 73 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 109 MO: 61 # of MOs/atoms: 60 35 MOs in domain: 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 3563 3564 3565 3566 3567 3568 3569 3570 3571 3572 3573 3574 3575 3576 Atoms in domain: 9 12 14 43 45 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 64 66 68 73 74 75 79 81 87 88 89 90 91 107 108 MO: 62 # of MOs/atoms: 106 33 MOs in domain: 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 685 686 687 688 689 690 691 692 693 694 695 696 697 698 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 Atoms in domain: 4 5 6 7 9 14 16 17 18 19 20 21 22 24 25 27 28 29 30 57 59 62 63 64 65 66 67 71 72 81 82 83 104 MO: 63 # of MOs/atoms: 60 35 MOs in domain: 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853 1854 1855 1856 Atoms in domain: 9 12 14 43 45 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 64 66 68 73 74 75 79 81 87 88 89 90 91 107 108 MO: 64 # of MOs/atoms: 60 34 MOs in domain: 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 3395 3396 3397 3398 3399 3400 3401 3402 3403 3404 3405 3406 3407 3408 Atoms in domain: 24 25 26 27 34 35 36 40 41 57 58 59 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 93 94 95 96 97 98 MO: 65 # of MOs/atoms: 92 45 MOs in domain: 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 Atoms in domain: 1 4 14 24 25 26 27 31 32 33 34 35 36 37 38 39 40 41 42 47 56 57 58 59 60 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 93 96 99 105 MO: 66 # of MOs/atoms: 60 51 MOs in domain: 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 Atoms in domain: 4 9 12 13 14 15 31 33 34 35 36 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 64 65 66 68 73 74 77 79 80 81 82 83 85 87 88 89 90 91 101 102 106 109 MO: 67 # of MOs/atoms: 198 57 MOs in domain: 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 Atoms in domain: 1 4 5 6 7 8 9 10 11 12 13 14 15 24 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 93 MO: 68 # of MOs/atoms: 184 70 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 31 33 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 69 # of MOs/atoms: 244 67 MOs in domain: 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 219 220 221 222 223 224 225 226 227 228 229 230 231 232 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 76 77 78 79 80 81 82 83 84 85 87 88 89 90 93 103 MO: 70 # of MOs/atoms: 60 37 MOs in domain: 3307 3308 3309 3310 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 3351 3352 3493 3494 3495 3496 3497 3498 3499 3500 3501 3502 3503 3504 3505 3506 Atoms in domain: 31 34 43 44 45 47 48 50 51 52 56 57 58 59 60 64 65 66 68 73 74 77 79 80 81 82 83 85 87 88 89 90 91 100 101 102 109 MO: 71 # of MOs/atoms: 106 49 MOs in domain: 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 Atoms in domain: 4 9 12 13 14 15 34 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 68 73 74 75 76 77 79 80 81 82 85 87 88 89 90 91 102 107 108 MO: 72 # of MOs/atoms: 60 32 MOs in domain: 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 Atoms in domain: 12 14 31 33 34 43 44 45 46 47 48 49 50 51 52 53 56 57 58 59 60 64 66 73 74 81 87 88 89 90 91 106 MO: 73 # of MOs/atoms: 106 46 MOs in domain: 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 Atoms in domain: 1 4 12 14 25 31 32 33 34 35 36 37 38 39 40 41 42 43 45 47 48 49 56 57 58 59 60 64 65 66 67 79 81 82 83 84 85 86 87 88 89 90 91 96 99 105 MO: 74 # of MOs/atoms: 60 32 MOs in domain: 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 Atoms in domain: 24 26 27 28 29 31 34 35 36 37 39 40 41 42 56 57 58 59 64 65 66 67 81 82 83 84 85 86 87 88 93 96 MO: 75 # of MOs/atoms: 184 50 MOs in domain: 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 9 14 34 35 36 47 48 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 100 101 102 109 MO: 76 # of MOs/atoms: 106 49 MOs in domain: 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3465 3466 3467 3468 3469 3470 3471 3472 3473 3474 3475 3476 3477 3478 Atoms in domain: 24 25 31 34 35 36 37 40 41 45 47 48 56 57 58 59 60 63 64 65 66 67 73 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 109 MO: 77 # of MOs/atoms: 230 73 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 9 10 12 13 14 15 19 20 22 24 25 26 27 28 29 31 33 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 78 # of MOs/atoms: 92 28 MOs in domain: 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 Atoms in domain: 4 5 6 7 8 9 10 11 12 13 14 47 51 56 57 58 59 60 61 62 63 64 65 66 68 72 79 81 MO: 79 # of MOs/atoms: 106 69 MOs in domain: 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 Atoms in domain: 1 2 4 5 7 9 10 12 13 14 15 24 25 26 27 31 32 33 34 35 36 37 38 39 40 41 43 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 105 MO: 80 # of MOs/atoms: 92 35 MOs in domain: 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 Atoms in domain: 31 33 34 43 44 45 46 47 48 50 51 52 53 54 56 57 58 59 60 66 73 74 79 81 82 83 85 87 88 89 90 91 101 102 106 MO: 81 # of MOs/atoms: 106 35 MOs in domain: 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 3549 3550 3551 3552 3553 3554 3555 3556 3557 3558 3559 3560 3561 3562 Atoms in domain: 12 14 31 33 34 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 64 66 73 74 79 81 85 87 88 89 90 91 106 MO: 82 # of MOs/atoms: 138 38 MOs in domain: 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 Atoms in domain: 9 14 47 50 52 54 56 57 58 59 60 61 62 63 64 65 66 68 69 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 102 MO: 83 # of MOs/atoms: 184 70 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 31 33 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 84 # of MOs/atoms: 244 62 MOs in domain: 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2409 2410 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 2421 2422 Atoms in domain: 1 4 5 7 8 9 10 11 12 13 14 15 24 25 26 27 29 34 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 93 MO: 85 # of MOs/atoms: 244 58 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2437 2438 2439 2440 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 Atoms in domain: 1 4 5 7 8 9 10 11 12 13 14 15 24 25 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 92 93 MO: 86 # of MOs/atoms: 92 35 MOs in domain: 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 Atoms in domain: 31 33 34 43 44 45 46 47 48 50 51 52 53 54 56 57 58 59 60 66 73 74 79 81 82 83 85 87 88 89 90 91 101 102 106 MO: 87 # of MOs/atoms: 106 45 MOs in domain: 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 Atoms in domain: 1 4 14 24 25 26 27 31 32 33 34 35 36 37 38 39 40 41 42 47 56 57 58 59 60 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 93 96 99 105 MO: 88 # of MOs/atoms: 92 31 MOs in domain: 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 Atoms in domain: 4 5 6 7 9 14 16 17 18 19 20 21 22 24 25 27 28 29 30 57 59 62 63 64 65 66 71 72 81 83 104 MO: 89 # of MOs/atoms: 92 41 MOs in domain: 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 Atoms in domain: 3 4 5 7 14 19 20 21 22 23 24 25 26 27 28 29 36 40 41 56 57 59 61 62 63 64 65 66 67 71 72 77 79 81 82 83 84 85 88 93 94 MO: 90 # of MOs/atoms: 198 37 MOs in domain: 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 3521 3522 3523 3524 3525 3526 3527 3528 3529 3530 3531 3532 3533 3534 Atoms in domain: 4 5 6 7 9 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 57 59 62 63 64 65 66 67 71 72 81 82 83 85 93 104 MO: 91 # of MOs/atoms: 138 51 MOs in domain: 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 Atoms in domain: 4 9 12 13 14 15 31 33 34 35 36 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 64 65 66 68 73 74 77 79 80 81 82 83 85 87 88 89 90 91 101 102 106 109 MO: 92 # of MOs/atoms: 152 51 MOs in domain: 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 3367 3368 3369 3370 3371 3372 3373 3374 3375 3376 3377 3378 3379 3380 Atoms in domain: 4 14 22 24 25 26 27 34 35 36 40 41 56 57 58 59 60 61 62 63 64 65 66 67 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 100 MO: 93 # of MOs/atoms: 106 54 MOs in domain: 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 Atoms in domain: 1 4 12 14 15 25 31 32 33 34 35 36 37 38 39 40 41 42 47 48 49 50 51 56 57 58 59 60 62 63 64 65 66 67 72 73 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 96 99 105 MO: 94 # of MOs/atoms: 290 74 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 2461 2462 2463 2464 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 87 88 89 90 92 93 103 MO: 95 # of MOs/atoms: 184 49 MOs in domain: 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 3351 3352 Atoms in domain: 31 34 35 36 43 44 45 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 101 102 109 MO: 96 # of MOs/atoms: 198 73 MOs in domain: 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 29 31 34 35 36 37 39 40 41 42 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 96 100 103 MO: 97 # of MOs/atoms: 106 48 MOs in domain: 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 Atoms in domain: 1 4 12 14 24 25 26 27 31 32 33 34 35 36 37 38 39 40 41 42 47 49 56 57 58 59 60 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 91 93 96 99 105 MO: 98 # of MOs/atoms: 106 48 MOs in domain: 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 Atoms in domain: 1 4 12 14 24 25 26 27 31 32 33 34 35 36 37 38 39 40 41 42 47 49 56 57 58 59 60 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 91 93 96 99 105 MO: 99 # of MOs/atoms: 92 38 MOs in domain: 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 Atoms in domain: 9 14 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 68 69 73 74 75 76 77 78 79 80 81 82 85 87 88 89 90 91 92 102 MO: 100 # of MOs/atoms: 60 28 MOs in domain: 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 Atoms in domain: 31 32 34 35 36 37 38 39 40 41 42 56 57 58 59 65 66 67 81 82 83 85 86 87 88 96 99 105 MO: 101 # of MOs/atoms: 92 37 MOs in domain: 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 Atoms in domain: 4 5 6 7 9 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 57 59 62 63 64 65 66 67 71 72 81 82 83 85 93 104 MO: 102 # of MOs/atoms: 106 44 MOs in domain: 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 Atoms in domain: 4 5 7 8 9 10 11 12 13 14 47 50 51 54 56 57 58 59 60 61 62 63 64 65 66 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 87 88 89 90 MO: 103 # of MOs/atoms: 244 74 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 Atoms in domain: 1 2 3 4 5 6 7 9 10 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 104 # of MOs/atoms: 230 74 MOs in domain: 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 105 # of MOs/atoms: 230 48 MOs in domain: 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 24 34 35 36 41 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 100 101 102 109 MO: 106 # of MOs/atoms: 92 45 MOs in domain: 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 Atoms in domain: 1 4 14 24 25 26 27 31 32 33 34 35 36 37 38 39 40 41 42 47 56 57 58 59 60 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 93 96 99 105 MO: 107 # of MOs/atoms: 138 42 MOs in domain: 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 Atoms in domain: 3 4 5 7 14 16 19 20 21 22 23 24 25 26 27 28 29 36 40 41 56 57 59 61 62 63 64 65 66 67 71 72 77 79 81 82 83 84 85 88 93 94 MO: 108 # of MOs/atoms: 230 57 MOs in domain: 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 3121 3122 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 Atoms in domain: 4 14 22 24 25 26 27 31 34 35 36 37 40 41 45 47 48 56 57 58 59 60 62 63 64 65 66 67 72 73 74 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 109 MO: 109 # of MOs/atoms: 92 47 MOs in domain: 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 Atoms in domain: 1 4 14 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 47 56 57 58 59 60 64 65 66 67 79 80 81 82 83 84 85 86 87 88 89 90 93 96 99 105 MO: 110 # of MOs/atoms: 92 35 MOs in domain: 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 Atoms in domain: 12 14 31 33 34 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 64 66 73 74 79 81 85 87 88 89 90 91 106 MO: 111 # of MOs/atoms: 198 56 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2423 2424 2425 2426 2427 2428 2429 2430 2431 2432 2433 2434 2435 2436 Atoms in domain: 1 4 5 7 8 9 10 11 12 13 14 24 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 92 93 MO: 112 # of MOs/atoms: 230 46 MOs in domain: 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 Atoms in domain: 1 3 4 5 6 7 9 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 40 41 56 57 59 62 63 64 65 66 67 71 72 79 80 81 82 83 84 85 88 93 104 MO: 113 # of MOs/atoms: 230 62 MOs in domain: 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 4 5 7 8 9 10 11 12 13 14 15 24 25 26 27 29 34 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 93 MO: 114 # of MOs/atoms: 92 49 MOs in domain: 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 Atoms in domain: 4 7 9 12 13 14 15 34 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 64 65 66 68 73 74 75 76 77 79 80 81 82 85 87 88 89 90 91 102 107 108 MO: 115 # of MOs/atoms: 230 56 MOs in domain: 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 24 25 27 29 40 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 76 77 78 79 80 81 82 83 88 89 90 93 103 MO: 116 # of MOs/atoms: 92 42 MOs in domain: 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 Atoms in domain: 4 9 12 14 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 68 73 74 75 76 79 81 87 88 89 90 91 102 107 108 MO: 117 # of MOs/atoms: 92 46 MOs in domain: 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 Atoms in domain: 1 4 12 14 25 31 32 33 34 35 36 37 38 39 40 41 42 43 45 47 48 49 56 57 58 59 60 64 65 66 67 79 81 82 83 84 85 86 87 88 89 90 91 96 99 105 MO: 118 # of MOs/atoms: 92 49 MOs in domain: 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 Atoms in domain: 4 9 12 13 14 15 34 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 68 73 74 75 76 77 79 80 81 82 85 87 88 89 90 91 102 107 108 MO: 119 # of MOs/atoms: 276 77 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 120 # of MOs/atoms: 184 55 MOs in domain: 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 4 14 22 24 25 26 27 34 35 36 40 41 47 48 56 57 58 59 60 61 62 63 64 65 66 67 68 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 100 101 102 109 MO: 121 # of MOs/atoms: 230 65 MOs in domain: 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 24 25 26 27 29 35 40 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 93 103 MO: 122 # of MOs/atoms: 152 64 MOs in domain: 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 8 9 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 76 77 78 79 80 81 82 83 84 85 87 88 89 90 93 103 MO: 123 # of MOs/atoms: 230 58 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 Atoms in domain: 1 4 5 7 9 10 11 12 13 14 15 24 25 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 93 MO: 124 # of MOs/atoms: 230 51 MOs in domain: 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 24 27 29 35 40 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 76 77 79 81 82 83 87 88 89 90 103 MO: 125 # of MOs/atoms: 152 57 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 3353 3354 3355 3356 3357 3358 3359 3360 3361 3362 3363 3364 3365 3366 Atoms in domain: 1 4 5 7 9 10 11 12 13 14 15 24 25 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 92 93 MO: 126 # of MOs/atoms: 276 63 MOs in domain: 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 3 4 5 6 7 9 10 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 40 41 47 50 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 76 77 78 79 80 81 82 83 84 85 88 89 90 93 104 MO: 127 # of MOs/atoms: 322 75 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 3121 3122 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 Atoms in domain: 1 2 4 5 7 9 10 12 13 14 15 24 25 26 27 31 34 35 36 37 40 41 44 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 109 MO: 128 # of MOs/atoms: 138 43 MOs in domain: 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 9 14 47 48 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 101 102 109 MO: 129 # of MOs/atoms: 138 66 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 1 2 4 5 7 9 10 12 13 14 15 24 25 26 27 31 33 34 35 36 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 101 102 109 MO: 130 # of MOs/atoms: 138 70 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 31 33 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 131 # of MOs/atoms: 198 74 MOs in domain: 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 6 7 9 10 12 13 14 15 19 20 22 23 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 100 103 MO: 132 # of MOs/atoms: 92 44 MOs in domain: 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 Atoms in domain: 1 2 4 5 6 7 8 9 10 11 12 13 14 15 24 27 35 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 72 76 77 79 81 82 83 87 88 89 90 MO: 133 # of MOs/atoms: 92 42 MOs in domain: 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 Atoms in domain: 1 3 4 5 6 7 9 14 16 18 19 20 22 24 25 26 27 28 29 30 40 41 56 57 59 62 63 64 65 66 67 71 72 79 80 81 82 83 84 85 88 93 MO: 134 # of MOs/atoms: 322 78 MOs in domain: 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 Atoms in domain: 1 2 3 4 5 6 7 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 33 34 35 36 37 40 41 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 103 MO: 135 # of MOs/atoms: 138 31 MOs in domain: 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 Atoms in domain: 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 92 MO: 136 # of MOs/atoms: 230 58 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 4 5 7 8 9 10 11 12 13 14 15 24 25 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 92 93 MO: 137 # of MOs/atoms: 230 49 MOs in domain: 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 24 34 35 36 41 44 45 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 101 102 109 MO: 138 # of MOs/atoms: 92 51 MOs in domain: 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 Atoms in domain: 4 9 12 13 14 15 31 33 34 35 36 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 64 65 66 68 73 74 77 79 80 81 82 83 85 87 88 89 90 91 101 102 106 109 MO: 139 # of MOs/atoms: 230 62 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 Atoms in domain: 1 3 4 5 6 7 9 10 11 12 13 14 15 19 20 22 24 25 26 27 29 41 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 93 MO: 140 # of MOs/atoms: 138 50 MOs in domain: 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 Atoms in domain: 24 25 26 31 34 35 36 37 40 41 45 47 48 56 57 58 59 60 63 64 65 66 67 73 77 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 109 MO: 141 # of MOs/atoms: 92 49 MOs in domain: 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 Atoms in domain: 4 7 9 12 13 14 15 34 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 64 65 66 68 73 74 75 76 77 79 80 81 82 85 87 88 89 90 91 102 107 108 MO: 142 # of MOs/atoms: 414 63 MOs in domain: 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 4 14 22 24 25 26 27 34 35 36 40 41 44 45 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 100 101 102 105 109 MO: 143 # of MOs/atoms: 92 29 MOs in domain: 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 Atoms in domain: 1 4 5 6 7 8 9 10 11 12 13 14 47 51 56 57 58 59 60 61 62 63 64 65 66 68 72 79 81 MO: 144 # of MOs/atoms: 138 78 MOs in domain: 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 Atoms in domain: 1 2 3 4 5 7 9 12 13 14 15 20 22 24 25 26 27 28 31 33 34 35 36 37 40 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 76 77 78 79 80 81 82 83 84 85 87 88 89 90 91 93 101 102 103 106 107 109 MO: 145 # of MOs/atoms: 184 58 MOs in domain: 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 4 5 7 8 9 10 11 12 13 14 15 24 25 26 27 29 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 92 93 MO: 146 # of MOs/atoms: 138 42 MOs in domain: 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 24 34 35 36 41 47 48 56 57 58 59 60 61 63 64 65 66 67 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 101 102 109 MO: 147 # of MOs/atoms: 414 80 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 1 2 3 4 5 7 9 10 12 13 14 15 20 22 24 25 26 27 28 31 34 35 36 37 40 41 45 47 48 49 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 103 105 109 MO: 148 # of MOs/atoms: 382 70 MOs in domain: 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 22 24 25 26 27 29 34 35 40 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 93 103 MO: 149 # of MOs/atoms: 184 47 MOs in domain: 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 Atoms in domain: 1 3 4 5 6 7 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 36 40 41 56 57 59 61 62 63 64 65 66 67 71 72 77 79 80 81 82 83 84 85 88 93 MO: 150 # of MOs/atoms: 290 68 MOs in domain: 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 Atoms in domain: 1 2 3 4 5 6 7 9 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 34 35 36 37 40 41 47 50 51 56 57 58 59 60 61 62 63 64 65 66 67 68 71 72 73 77 78 79 80 81 82 83 84 85 87 88 89 90 93 103 104 MO: 151 # of MOs/atoms: 368 66 MOs in domain: 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 Atoms in domain: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 22 24 25 26 27 29 35 41 45 47 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 93 103 MO: 152 # of MOs/atoms: 230 54 MOs in domain: 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 4 14 22 24 25 26 27 34 35 36 40 41 47 48 56 57 58 59 60 61 62 63 64 65 66 67 72 73 74 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 100 101 102 109 MO: 153 # of MOs/atoms: 92 37 MOs in domain: 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 47 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 85 87 88 89 90 91 101 102 109 MO: 154 # of MOs/atoms: 414 77 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 Atoms in domain: 1 2 3 4 5 7 8 9 10 11 12 13 14 15 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 100 103 MO: 155 # of MOs/atoms: 230 49 MOs in domain: 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 24 34 35 36 41 44 45 47 48 50 51 52 56 57 58 59 60 61 62 63 64 65 66 67 68 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 100 101 102 109 MO: 156 # of MOs/atoms: 230 48 MOs in domain: 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 Atoms in domain: 1 3 4 5 6 7 9 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 36 40 41 56 57 59 61 62 63 64 65 66 67 71 72 77 79 80 81 82 83 84 85 88 93 94 MO: 157 # of MOs/atoms: 230 48 MOs in domain: 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 Atoms in domain: 9 14 34 44 45 47 48 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 73 74 75 76 77 78 79 80 81 82 83 85 86 87 88 89 90 91 92 100 101 102 109 MO: 158 # of MOs/atoms: 552 83 MOs in domain: 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 Atoms in domain: 1 2 3 4 5 6 7 9 10 11 12 13 14 15 19 20 22 24 25 26 27 28 29 31 34 35 36 37 40 41 45 47 48 49 50 51 52 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 100 101 102 103 109 CPU time [min]: 8.904 Wall time [min]: 1.119 Dimensions of the primary domains: Minimum / Average / Maximum Number of atoms in domain: 17 52.2 83 Number of atoms in occ BP domain: 2 4.0 12 Number of atoms in PAO BP domain: 1 6.1 58 Number of atomic orbitals: 622 2000.0 2986 Number of PAOs: 60 173.4 552 Prescreening pairs... Total number of pairs: 12403 Number of distant pairs: 3687 (29.7%) Sum of multipole based pair energies: -0.0015072435 Dimensions of the united domains: Minimum / Average / Maximum Number of atoms in domain: 109 109.0 109 Number of atomic orbitals: 3446 3446.0 3446 CPU time [min]: 8.935 Wall time [min]: 1.123 Calculating (mui|P) integrals... Block 1: occupied orbitals 1 to 140 Calculating and transforming integrals... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1813.546 Wall time [min]: 417.142 Constructing OSVs... MO Number of orbitals OSVs 1 198 36 (18.18%) 2 60 36 (60.00%) 3 138 37 (26.81%) 4 460 48 (10.43%) 5 368 46 (12.50%) 6 230 38 (16.52%) 7 230 48 (20.87%) 8 92 35 (38.04%) 9 184 34 (18.48%) 10 92 37 (40.22%) 11 138 33 (23.91%) 12 414 43 (10.39%) 13 92 37 (40.22%) 14 184 47 (25.54%) 15 368 37 (10.05%) 16 184 38 (20.65%) 17 92 37 (40.22%) 18 92 35 (38.04%) 19 322 36 (11.18%) 20 138 36 (26.09%) 21 350 36 (10.29%) 22 322 37 (11.49%) 23 138 37 (26.81%) 24 92 32 (34.78%) 25 184 47 (25.54%) 26 138 34 (24.64%) 27 230 34 (14.78%) 28 368 49 (13.32%) 29 230 33 (14.35%) 30 230 44 (19.13%) 31 230 37 (16.09%) 32 138 36 (26.09%) 33 138 37 (26.81%) 34 276 35 (12.68%) 35 92 34 (36.96%) 36 184 35 (19.02%) 37 276 46 (16.67%) 38 92 36 (39.13%) 39 184 32 (17.39%) 40 138 31 (22.46%) 41 106 36 (33.96%) 42 230 34 (14.78%) 43 60 34 (56.67%) 44 106 35 (33.02%) 45 92 35 (38.04%) 46 230 44 (19.13%) 47 138 34 (24.64%) 48 152 35 (23.03%) 49 106 35 (33.02%) 50 106 36 (33.96%) 51 60 36 (60.00%) 52 106 35 (33.02%) 53 60 36 (60.00%) 54 60 35 (58.33%) 55 106 35 (33.02%) 56 198 35 (17.68%) 57 106 36 (33.96%) 58 60 36 (60.00%) 59 152 36 (23.68%) 60 152 37 (24.34%) 61 60 36 (60.00%) 62 106 35 (33.02%) 63 60 35 (58.33%) 64 60 36 (60.00%) 65 92 42 (45.65%) 66 60 36 (60.00%) 67 198 35 (17.68%) 68 184 35 (19.02%) 69 244 36 (14.75%) 70 60 35 (58.33%) 71 106 35 (33.02%) 72 60 34 (56.67%) 73 106 35 (33.02%) 74 60 34 (56.67%) 75 184 40 (21.74%) 76 106 35 (33.02%) 77 230 35 (15.22%) 78 92 33 (35.87%) 79 106 35 (33.02%) 80 92 36 (39.13%) 81 106 33 (31.13%) 82 138 35 (25.36%) 83 184 40 (21.74%) 84 244 36 (14.75%) 85 244 35 (14.34%) 86 92 37 (40.22%) 87 106 34 (32.08%) 88 92 37 (40.22%) 89 92 34 (36.96%) 90 198 36 (18.18%) 91 138 40 (28.99%) 92 152 35 (23.03%) 93 106 35 (33.02%) 94 290 35 (12.07%) 95 184 36 (19.57%) 96 198 35 (17.68%) 97 106 38 (35.85%) 98 106 38 (35.85%) 99 92 34 (36.96%) 100 60 34 (56.67%) 101 92 35 (38.04%) 102 106 34 (32.08%) 103 244 36 (14.75%) 104 230 37 (16.09%) 105 230 35 (15.22%) 106 92 35 (38.04%) 107 138 36 (26.09%) 108 230 37 (16.09%) 109 92 38 (41.30%) 110 92 37 (40.22%) 111 198 35 (17.68%) 112 230 48 (20.87%) 113 230 47 (20.43%) 114 92 36 (39.13%) 115 230 48 (20.87%) 116 92 36 (39.13%) 117 92 35 (38.04%) 118 92 38 (41.30%) 119 276 37 (13.41%) 120 184 36 (19.57%) 121 230 46 (20.00%) 122 152 35 (23.03%) 123 230 35 (15.22%) 124 230 50 (21.74%) 125 152 34 (22.37%) 126 276 49 (17.75%) 127 322 48 (14.91%) 128 138 34 (24.64%) 129 138 37 (26.81%) 130 138 37 (26.81%) 131 198 35 (17.68%) 132 92 36 (39.13%) 133 92 36 (39.13%) 134 322 44 (13.66%) 135 138 37 (26.81%) 136 230 48 (20.87%) 137 230 42 (18.26%) 138 92 36 (39.13%) 139 230 37 (16.09%) 140 138 36 (26.09%) CPU time [min]: 1827.425 Wall time [min]: 419.028 Block 2: occupied orbitals 141 to 158 Calculating and transforming integrals... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2181.958 Wall time [min]: 463.806 Constructing OSVs... MO Number of orbitals OSVs 141 92 36 (39.13%) 142 414 54 (13.04%) 143 92 34 (36.96%) 144 138 32 (23.19%) 145 184 47 (25.54%) 146 138 38 (27.54%) 147 414 49 (11.84%) 148 382 49 (12.83%) 149 184 48 (26.09%) 150 290 48 (16.55%) 151 368 50 (13.59%) 152 230 47 (20.43%) 153 92 34 (36.96%) 154 414 52 (12.56%) 155 230 42 (18.26%) 156 230 49 (21.30%) 157 230 42 (18.26%) 158 552 53 (9.60%) CPU time [min]: 2183.639 Wall time [min]: 464.019 Calculating (ai|P) integrals... CPU time [min]: 2257.153 Wall time [min]: 476.684 Calculating pair correlation energies... Number of weak pairs: 6792 (54.8%) Number of strong pairs: 1924 (15.5%) CPU time [min]: 3669.981 Wall time [min]: 655.135 Calculating the contribution of occupied LMOs... MO: 1 Number of atoms in domain: 78 Number of atomic orbitals: 2916 Number of fitting functions: 6672 Number of occupied orbitals: 14 Number of virtual orbitals: 668 Number of Cholesky vectors: 12 MP2 energy in ED -0.128979121574 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 106 (15.87%) Number of Cholesky vectors: 10 Number of NAFs: 144 (2.16%) MP2 energy in LIS -0.128337177513 Correction for LNO cutoff [au]: -0.000641944062 Energy contribution [au]: -0.092761354240 CPU time [min]: 3674.533 Wall time [min]: 656.004 MO: 2 Number of atoms in domain: 88 Number of atomic orbitals: 3088 Number of fitting functions: 7048 Number of occupied orbitals: 13 Number of virtual orbitals: 608 Number of Cholesky vectors: 13 MP2 energy in ED -0.126459725228 Number of occupied LNOs: 12 (92.31%) Number of virtual LNOs: 100 (16.45%) Number of Cholesky vectors: 10 Number of NAFs: 137 (1.94%) MP2 energy in LIS -0.125856563565 Correction for LNO cutoff [au]: -0.000603161664 Energy contribution [au]: -0.092362814199 CPU time [min]: 3679.313 Wall time [min]: 656.889 MO: 3 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 25 Number of virtual orbitals: 1086 Number of Cholesky vectors: 13 MP2 energy in ED -0.205633620947 Number of occupied LNOs: 22 (88.00%) Number of virtual LNOs: 145 (13.35%) Number of Cholesky vectors: 12 Number of NAFs: 229 (3.14%) MP2 energy in LIS -0.204707080225 Correction for LNO cutoff [au]: -0.000926540722 Energy contribution [au]: -0.122022848082 CPU time [min]: 3688.518 Wall time [min]: 658.575 MO: 4 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 28 Number of virtual orbitals: 1216 Number of Cholesky vectors: 14 MP2 energy in ED -0.187325055897 Number of occupied LNOs: 27 (96.43%) Number of virtual LNOs: 212 (17.43%) Number of Cholesky vectors: 12 Number of NAFs: 305 (4.41%) MP2 energy in LIS -0.186156615505 Correction for LNO cutoff [au]: -0.001168440392 Energy contribution [au]: -0.118234957059 CPU time [min]: 3700.790 Wall time [min]: 660.680 MO: 5 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 34 Number of virtual orbitals: 1269 Number of Cholesky vectors: 13 MP2 energy in ED -0.203698812299 Number of occupied LNOs: 32 (94.12%) Number of virtual LNOs: 207 (16.31%) Number of Cholesky vectors: 12 Number of NAFs: 334 (4.70%) MP2 energy in LIS -0.202468839788 Correction for LNO cutoff [au]: -0.001229972511 Energy contribution [au]: -0.128537561192 CPU time [min]: 3716.415 Wall time [min]: 663.344 MO: 6 Number of atoms in domain: 87 Number of atomic orbitals: 3010 Number of fitting functions: 6866 Number of occupied orbitals: 21 Number of virtual orbitals: 847 Number of Cholesky vectors: 12 MP2 energy in ED -0.155601725409 Number of occupied LNOs: 20 (95.24%) Number of virtual LNOs: 143 (16.88%) Number of Cholesky vectors: 11 Number of NAFs: 215 (3.13%) MP2 energy in LIS -0.154831178139 Correction for LNO cutoff [au]: -0.000770547270 Energy contribution [au]: -0.104746663126 CPU time [min]: 3722.759 Wall time [min]: 664.584 MO: 7 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 30 Number of virtual orbitals: 1415 Number of Cholesky vectors: 14 MP2 energy in ED -0.183577044168 Number of occupied LNOs: 27 (90.00%) Number of virtual LNOs: 207 (14.63%) Number of Cholesky vectors: 12 Number of NAFs: 292 (4.22%) MP2 energy in LIS -0.182363785218 Correction for LNO cutoff [au]: -0.001213258949 Energy contribution [au]: -0.116168115701 CPU time [min]: 3737.096 Wall time [min]: 666.988 MO: 8 Number of atoms in domain: 63 Number of atomic orbitals: 2354 Number of fitting functions: 5386 Number of occupied orbitals: 14 Number of virtual orbitals: 498 Number of Cholesky vectors: 12 MP2 energy in ED -0.160895280014 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 98 (19.68%) Number of Cholesky vectors: 10 Number of NAFs: 142 (2.64%) MP2 energy in LIS -0.160205227514 Correction for LNO cutoff [au]: -0.000690052499 Energy contribution [au]: -0.105563513575 CPU time [min]: 3739.744 Wall time [min]: 667.611 MO: 9 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 22 Number of virtual orbitals: 1118 Number of Cholesky vectors: 13 MP2 energy in ED -0.162908493686 Number of occupied LNOs: 18 (81.82%) Number of virtual LNOs: 116 (10.38%) Number of Cholesky vectors: 12 Number of NAFs: 180 (2.53%) MP2 energy in LIS -0.162104189809 Correction for LNO cutoff [au]: -0.000804303877 Energy contribution [au]: -0.106577150894 CPU time [min]: 3747.914 Wall time [min]: 669.091 MO: 10 Number of atoms in domain: 95 Number of atomic orbitals: 3218 Number of fitting functions: 7334 Number of occupied orbitals: 25 Number of virtual orbitals: 1191 Number of Cholesky vectors: 13 MP2 energy in ED -0.205519655073 Number of occupied LNOs: 22 (88.00%) Number of virtual LNOs: 145 (12.17%) Number of Cholesky vectors: 12 Number of NAFs: 222 (3.03%) MP2 energy in LIS -0.204572072070 Correction for LNO cutoff [au]: -0.000947583004 Energy contribution [au]: -0.121939721443 CPU time [min]: 3757.811 Wall time [min]: 670.839 MO: 11 Number of atoms in domain: 87 Number of atomic orbitals: 3074 Number of fitting functions: 7018 Number of occupied orbitals: 27 Number of virtual orbitals: 930 Number of Cholesky vectors: 14 MP2 energy in ED -0.183532043529 Number of occupied LNOs: 23 (85.19%) Number of virtual LNOs: 139 (14.95%) Number of Cholesky vectors: 11 Number of NAFs: 237 (3.38%) MP2 energy in LIS -0.182688051941 Correction for LNO cutoff [au]: -0.000843991588 Energy contribution [au]: -0.115149595757 CPU time [min]: 3766.093 Wall time [min]: 672.423 MO: 12 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 49 Number of virtual orbitals: 1476 Number of Cholesky vectors: 14 MP2 energy in ED -0.205353552415 Number of occupied LNOs: 46 (93.88%) Number of virtual LNOs: 249 (16.87%) Number of Cholesky vectors: 12 Number of NAFs: 427 (5.89%) MP2 energy in LIS -0.203805628258 Correction for LNO cutoff [au]: -0.001547924157 Energy contribution [au]: -0.123978571935 CPU time [min]: 3803.114 Wall time [min]: 678.064 MO: 13 Number of atoms in domain: 85 Number of atomic orbitals: 2982 Number of fitting functions: 6806 Number of occupied orbitals: 20 Number of virtual orbitals: 678 Number of Cholesky vectors: 12 MP2 energy in ED -0.172166671121 Number of occupied LNOs: 18 (90.00%) Number of virtual LNOs: 138 (20.35%) Number of Cholesky vectors: 10 Number of NAFs: 204 (3.00%) MP2 energy in LIS -0.171314903711 Correction for LNO cutoff [au]: -0.000851767409 Energy contribution [au]: -0.112325303199 CPU time [min]: 3808.611 Wall time [min]: 679.150 MO: 14 Number of atoms in domain: 95 Number of atomic orbitals: 3218 Number of fitting functions: 7334 Number of occupied orbitals: 37 Number of virtual orbitals: 1406 Number of Cholesky vectors: 13 MP2 energy in ED -0.188126986759 Number of occupied LNOs: 33 (89.19%) Number of virtual LNOs: 231 (16.43%) Number of Cholesky vectors: 12 Number of NAFs: 355 (4.84%) MP2 energy in LIS -0.186688896805 Correction for LNO cutoff [au]: -0.001438089954 Energy contribution [au]: -0.118357732191 CPU time [min]: 3828.987 Wall time [min]: 682.475 MO: 15 Number of atoms in domain: 93 Number of atomic orbitals: 3190 Number of fitting functions: 7274 Number of occupied orbitals: 29 Number of virtual orbitals: 1310 Number of Cholesky vectors: 13 MP2 energy in ED -0.152646012376 Number of occupied LNOs: 25 (86.21%) Number of virtual LNOs: 153 (11.68%) Number of Cholesky vectors: 11 Number of NAFs: 251 (3.45%) MP2 energy in LIS -0.151692256185 Correction for LNO cutoff [au]: -0.000953756191 Energy contribution [au]: -0.100690175961 CPU time [min]: 3841.048 Wall time [min]: 684.589 MO: 16 Number of atoms in domain: 99 Number of atomic orbitals: 3274 Number of fitting functions: 7454 Number of occupied orbitals: 46 Number of virtual orbitals: 1613 Number of Cholesky vectors: 14 MP2 energy in ED -0.203005006002 Number of occupied LNOs: 38 (82.61%) Number of virtual LNOs: 220 (13.64%) Number of Cholesky vectors: 13 Number of NAFs: 362 (4.86%) MP2 energy in LIS -0.201607005490 Correction for LNO cutoff [au]: -0.001398000513 Energy contribution [au]: -0.122464020580 CPU time [min]: 3870.413 Wall time [min]: 689.224 MO: 17 Number of atoms in domain: 99 Number of atomic orbitals: 3274 Number of fitting functions: 7454 Number of occupied orbitals: 34 Number of virtual orbitals: 1554 Number of Cholesky vectors: 14 MP2 energy in ED -0.192786717101 Number of occupied LNOs: 28 (82.35%) Number of virtual LNOs: 178 (11.45%) Number of Cholesky vectors: 13 Number of NAFs: 268 (3.60%) MP2 energy in LIS -0.191629026506 Correction for LNO cutoff [au]: -0.001157690595 Energy contribution [au]: -0.117416256020 CPU time [min]: 3888.320 Wall time [min]: 692.174 MO: 18 Number of atoms in domain: 78 Number of atomic orbitals: 2916 Number of fitting functions: 6672 Number of occupied orbitals: 18 Number of virtual orbitals: 788 Number of Cholesky vectors: 13 MP2 energy in ED -0.152693832525 Number of occupied LNOs: 17 (94.44%) Number of virtual LNOs: 132 (16.75%) Number of Cholesky vectors: 11 Number of NAFs: 197 (2.95%) MP2 energy in LIS -0.151936151856 Correction for LNO cutoff [au]: -0.000757680668 Energy contribution [au]: -0.099836754469 CPU time [min]: 3893.444 Wall time [min]: 693.185 MO: 19 Number of atoms in domain: 96 Number of atomic orbitals: 3200 Number of fitting functions: 7288 Number of occupied orbitals: 28 Number of virtual orbitals: 1421 Number of Cholesky vectors: 14 MP2 energy in ED -0.159415524031 Number of occupied LNOs: 25 (89.29%) Number of virtual LNOs: 158 (11.12%) Number of Cholesky vectors: 12 Number of NAFs: 253 (3.47%) MP2 energy in LIS -0.158431943144 Correction for LNO cutoff [au]: -0.000983580887 Energy contribution [au]: -0.107413469023 CPU time [min]: 3906.565 Wall time [min]: 695.404 MO: 20 Number of atoms in domain: 87 Number of atomic orbitals: 3074 Number of fitting functions: 7018 Number of occupied orbitals: 24 Number of virtual orbitals: 802 Number of Cholesky vectors: 12 MP2 energy in ED -0.161540577540 Number of occupied LNOs: 23 (95.83%) Number of virtual LNOs: 162 (20.20%) Number of Cholesky vectors: 11 Number of NAFs: 255 (3.63%) MP2 energy in LIS -0.160546512587 Correction for LNO cutoff [au]: -0.000994064953 Energy contribution [au]: -0.110301269630 CPU time [min]: 3913.669 Wall time [min]: 696.780 MO: 21 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 22 Number of virtual orbitals: 1127 Number of Cholesky vectors: 12 MP2 energy in ED -0.129247894409 Number of occupied LNOs: 19 (86.36%) Number of virtual LNOs: 130 (11.54%) Number of Cholesky vectors: 11 Number of NAFs: 186 (2.55%) MP2 energy in LIS -0.128435466911 Correction for LNO cutoff [au]: -0.000812427499 Energy contribution [au]: -0.093620247432 CPU time [min]: 3922.018 Wall time [min]: 698.282 MO: 22 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 30 Number of virtual orbitals: 1255 Number of Cholesky vectors: 13 MP2 energy in ED -0.205100863182 Number of occupied LNOs: 25 (83.33%) Number of virtual LNOs: 149 (11.87%) Number of Cholesky vectors: 12 Number of NAFs: 236 (3.32%) MP2 energy in LIS -0.204151444741 Correction for LNO cutoff [au]: -0.000949418440 Energy contribution [au]: -0.121488637400 CPU time [min]: 3933.478 Wall time [min]: 700.337 MO: 23 Number of atoms in domain: 87 Number of atomic orbitals: 3074 Number of fitting functions: 7018 Number of occupied orbitals: 18 Number of virtual orbitals: 650 Number of Cholesky vectors: 12 MP2 energy in ED -0.182277223507 Number of occupied LNOs: 17 (94.44%) Number of virtual LNOs: 137 (21.08%) Number of Cholesky vectors: 11 Number of NAFs: 204 (2.91%) MP2 energy in LIS -0.181465725762 Correction for LNO cutoff [au]: -0.000811497745 Energy contribution [au]: -0.115084349540 CPU time [min]: 3938.741 Wall time [min]: 701.375 MO: 24 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 19 Number of virtual orbitals: 884 Number of Cholesky vectors: 14 MP2 energy in ED -0.155397215244 Number of occupied LNOs: 16 (84.21%) Number of virtual LNOs: 117 (13.24%) Number of Cholesky vectors: 11 Number of NAFs: 171 (2.55%) MP2 energy in LIS -0.154612711611 Correction for LNO cutoff [au]: -0.000784503633 Energy contribution [au]: -0.104847471288 CPU time [min]: 3944.488 Wall time [min]: 702.480 MO: 25 Number of atoms in domain: 81 Number of atomic orbitals: 2926 Number of fitting functions: 6686 Number of occupied orbitals: 21 Number of virtual orbitals: 677 Number of Cholesky vectors: 12 MP2 energy in ED -0.180044059167 Number of occupied LNOs: 21 (100.00%) Number of virtual LNOs: 175 (25.85%) Number of Cholesky vectors: 11 Number of NAFs: 253 (3.78%) MP2 energy in LIS -0.178997400998 Correction for LNO cutoff [au]: -0.001046658169 Energy contribution [au]: -0.114603909545 CPU time [min]: 3950.382 Wall time [min]: 703.633 MO: 26 Number of atoms in domain: 101 Number of atomic orbitals: 3270 Number of fitting functions: 7438 Number of occupied orbitals: 33 Number of virtual orbitals: 1463 Number of Cholesky vectors: 14 MP2 energy in ED -0.171453103675 Number of occupied LNOs: 28 (84.85%) Number of virtual LNOs: 162 (11.07%) Number of Cholesky vectors: 12 Number of NAFs: 264 (3.55%) MP2 energy in LIS -0.170368745823 Correction for LNO cutoff [au]: -0.001084357852 Energy contribution [au]: -0.110631405616 CPU time [min]: 3966.465 Wall time [min]: 706.347 MO: 27 Number of atoms in domain: 90 Number of atomic orbitals: 3148 Number of fitting functions: 7184 Number of occupied orbitals: 29 Number of virtual orbitals: 1035 Number of Cholesky vectors: 13 MP2 energy in ED -0.169896717486 Number of occupied LNOs: 25 (86.21%) Number of virtual LNOs: 157 (15.17%) Number of Cholesky vectors: 11 Number of NAFs: 271 (3.77%) MP2 energy in LIS -0.168925049985 Correction for LNO cutoff [au]: -0.000971667501 Energy contribution [au]: -0.108237705923 CPU time [min]: 3976.247 Wall time [min]: 708.172 MO: 28 Number of atoms in domain: 91 Number of atomic orbitals: 3130 Number of fitting functions: 7138 Number of occupied orbitals: 49 Number of virtual orbitals: 1612 Number of Cholesky vectors: 15 MP2 energy in ED -0.192249695526 Number of occupied LNOs: 45 (91.84%) Number of virtual LNOs: 293 (18.18%) Number of Cholesky vectors: 12 Number of NAFs: 467 (6.54%) MP2 energy in LIS -0.190441585743 Correction for LNO cutoff [au]: -0.001808109784 Energy contribution [au]: -0.122110041076 CPU time [min]: 4025.689 Wall time [min]: 715.370 MO: 29 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 36 Number of virtual orbitals: 1358 Number of Cholesky vectors: 13 MP2 energy in ED -0.169099259465 Number of occupied LNOs: 28 (77.78%) Number of virtual LNOs: 161 (11.86%) Number of Cholesky vectors: 12 Number of NAFs: 276 (3.81%) MP2 energy in LIS -0.168089211617 Correction for LNO cutoff [au]: -0.001010047848 Energy contribution [au]: -0.106804276979 CPU time [min]: 4040.366 Wall time [min]: 717.944 MO: 30 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 40 Number of virtual orbitals: 1353 Number of Cholesky vectors: 13 MP2 energy in ED -0.204880938228 Number of occupied LNOs: 37 (92.50%) Number of virtual LNOs: 220 (16.26%) Number of Cholesky vectors: 12 Number of NAFs: 370 (5.11%) MP2 energy in LIS -0.203536973335 Correction for LNO cutoff [au]: -0.001343964893 Energy contribution [au]: -0.124597004506 CPU time [min]: 4061.972 Wall time [min]: 721.464 MO: 31 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 16 Number of virtual orbitals: 838 Number of Cholesky vectors: 13 MP2 energy in ED -0.150074520707 Number of occupied LNOs: 14 (87.50%) Number of virtual LNOs: 122 (14.56%) Number of Cholesky vectors: 11 Number of NAFs: 176 (2.55%) MP2 energy in LIS -0.149396285994 Correction for LNO cutoff [au]: -0.000678234713 Energy contribution [au]: -0.099000279294 CPU time [min]: 4067.345 Wall time [min]: 722.457 MO: 32 Number of atoms in domain: 90 Number of atomic orbitals: 3148 Number of fitting functions: 7184 Number of occupied orbitals: 31 Number of virtual orbitals: 1215 Number of Cholesky vectors: 13 MP2 energy in ED -0.154113995713 Number of occupied LNOs: 26 (83.87%) Number of virtual LNOs: 159 (13.09%) Number of Cholesky vectors: 11 Number of NAFs: 271 (3.77%) MP2 energy in LIS -0.153056641077 Correction for LNO cutoff [au]: -0.001057354636 Energy contribution [au]: -0.101336497597 CPU time [min]: 4079.025 Wall time [min]: 724.564 MO: 33 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 22 Number of virtual orbitals: 911 Number of Cholesky vectors: 14 MP2 energy in ED -0.171521026941 Number of occupied LNOs: 20 (90.91%) Number of virtual LNOs: 141 (15.48%) Number of Cholesky vectors: 12 Number of NAFs: 211 (3.15%) MP2 energy in LIS -0.170633663979 Correction for LNO cutoff [au]: -0.000887362962 Energy contribution [au]: -0.112505386562 CPU time [min]: 4085.627 Wall time [min]: 725.838 MO: 34 Number of atoms in domain: 91 Number of atomic orbitals: 3162 Number of fitting functions: 7214 Number of occupied orbitals: 25 Number of virtual orbitals: 1014 Number of Cholesky vectors: 13 MP2 energy in ED -0.165081548040 Number of occupied LNOs: 22 (88.00%) Number of virtual LNOs: 138 (13.61%) Number of Cholesky vectors: 11 Number of NAFs: 218 (3.02%) MP2 energy in LIS -0.164165147477 Correction for LNO cutoff [au]: -0.000916400563 Energy contribution [au]: -0.107867297765 CPU time [min]: 4094.153 Wall time [min]: 727.418 MO: 35 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 24 Number of virtual orbitals: 1100 Number of Cholesky vectors: 13 MP2 energy in ED -0.162546066285 Number of occupied LNOs: 19 (79.17%) Number of virtual LNOs: 117 (10.64%) Number of Cholesky vectors: 12 Number of NAFs: 182 (2.49%) MP2 energy in LIS -0.161794494926 Correction for LNO cutoff [au]: -0.000751571358 Energy contribution [au]: -0.106791841470 CPU time [min]: 4102.986 Wall time [min]: 729.021 MO: 36 Number of atoms in domain: 102 Number of atomic orbitals: 3316 Number of fitting functions: 7544 Number of occupied orbitals: 28 Number of virtual orbitals: 1312 Number of Cholesky vectors: 13 MP2 energy in ED -0.164227929342 Number of occupied LNOs: 25 (89.29%) Number of virtual LNOs: 144 (10.98%) Number of Cholesky vectors: 12 Number of NAFs: 228 (3.02%) MP2 energy in LIS -0.163359357130 Correction for LNO cutoff [au]: -0.000868572211 Energy contribution [au]: -0.107894158833 CPU time [min]: 4115.243 Wall time [min]: 731.130 MO: 37 Number of atoms in domain: 95 Number of atomic orbitals: 3218 Number of fitting functions: 7334 Number of occupied orbitals: 37 Number of virtual orbitals: 1351 Number of Cholesky vectors: 14 MP2 energy in ED -0.188567604900 Number of occupied LNOs: 34 (91.89%) Number of virtual LNOs: 232 (17.17%) Number of Cholesky vectors: 12 Number of NAFs: 358 (4.88%) MP2 energy in LIS -0.187226354515 Correction for LNO cutoff [au]: -0.001341250385 Energy contribution [au]: -0.118382636423 CPU time [min]: 4135.976 Wall time [min]: 734.490 MO: 38 Number of atoms in domain: 93 Number of atomic orbitals: 3158 Number of fitting functions: 7198 Number of occupied orbitals: 25 Number of virtual orbitals: 1202 Number of Cholesky vectors: 14 MP2 energy in ED -0.173018924918 Number of occupied LNOs: 23 (92.00%) Number of virtual LNOs: 151 (12.56%) Number of Cholesky vectors: 11 Number of NAFs: 231 (3.21%) MP2 energy in LIS -0.172072502191 Correction for LNO cutoff [au]: -0.000946422728 Energy contribution [au]: -0.113005675072 CPU time [min]: 4146.068 Wall time [min]: 736.256 MO: 39 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 21 Number of virtual orbitals: 1118 Number of Cholesky vectors: 12 MP2 energy in ED -0.162439929975 Number of occupied LNOs: 18 (85.71%) Number of virtual LNOs: 114 (10.20%) Number of Cholesky vectors: 12 Number of NAFs: 175 (2.46%) MP2 energy in LIS -0.161674100405 Correction for LNO cutoff [au]: -0.000765829570 Energy contribution [au]: -0.106675768069 CPU time [min]: 4153.789 Wall time [min]: 737.670 MO: 40 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 34 Number of virtual orbitals: 1206 Number of Cholesky vectors: 14 MP2 energy in ED -0.158254304377 Number of occupied LNOs: 30 (88.24%) Number of virtual LNOs: 154 (12.77%) Number of Cholesky vectors: 12 Number of NAFs: 263 (3.60%) MP2 energy in LIS -0.157293841782 Correction for LNO cutoff [au]: -0.000960462595 Energy contribution [au]: -0.106026308564 CPU time [min]: 4167.059 Wall time [min]: 740.035 MO: 41 Number of atoms in domain: 81 Number of atomic orbitals: 2894 Number of fitting functions: 6610 Number of occupied orbitals: 17 Number of virtual orbitals: 741 Number of Cholesky vectors: 12 MP2 energy in ED -0.130067115616 Number of occupied LNOs: 15 (88.24%) Number of virtual LNOs: 110 (14.84%) Number of Cholesky vectors: 11 Number of NAFs: 156 (2.36%) MP2 energy in LIS -0.129427889879 Correction for LNO cutoff [au]: -0.000639225737 Energy contribution [au]: -0.093285148588 CPU time [min]: 4171.752 Wall time [min]: 740.976 MO: 42 Number of atoms in domain: 97 Number of atomic orbitals: 3214 Number of fitting functions: 7318 Number of occupied orbitals: 30 Number of virtual orbitals: 1220 Number of Cholesky vectors: 14 MP2 energy in ED -0.167161873542 Number of occupied LNOs: 27 (90.00%) Number of virtual LNOs: 153 (12.54%) Number of Cholesky vectors: 12 Number of NAFs: 257 (3.51%) MP2 energy in LIS -0.166210488296 Correction for LNO cutoff [au]: -0.000951385246 Energy contribution [au]: -0.108692169686 CPU time [min]: 4183.558 Wall time [min]: 743.060 MO: 43 Number of atoms in domain: 81 Number of atomic orbitals: 2926 Number of fitting functions: 6686 Number of occupied orbitals: 17 Number of virtual orbitals: 622 Number of Cholesky vectors: 12 MP2 energy in ED -0.131085638595 Number of occupied LNOs: 16 (94.12%) Number of virtual LNOs: 113 (18.17%) Number of Cholesky vectors: 10 Number of NAFs: 169 (2.53%) MP2 energy in LIS -0.130382206363 Correction for LNO cutoff [au]: -0.000703432232 Energy contribution [au]: -0.093043891092 CPU time [min]: 4188.257 Wall time [min]: 743.992 MO: 44 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 19 Number of virtual orbitals: 852 Number of Cholesky vectors: 13 MP2 energy in ED -0.131480320568 Number of occupied LNOs: 17 (89.47%) Number of virtual LNOs: 120 (14.08%) Number of Cholesky vectors: 11 Number of NAFs: 176 (2.63%) MP2 energy in LIS -0.130724645863 Correction for LNO cutoff [au]: -0.000755674705 Energy contribution [au]: -0.093281424660 CPU time [min]: 4193.806 Wall time [min]: 745.085 MO: 45 Number of atoms in domain: 77 Number of atomic orbitals: 2710 Number of fitting functions: 6186 Number of occupied orbitals: 16 Number of virtual orbitals: 696 Number of Cholesky vectors: 13 MP2 energy in ED -0.162711221143 Number of occupied LNOs: 14 (87.50%) Number of virtual LNOs: 109 (15.66%) Number of Cholesky vectors: 10 Number of NAFs: 158 (2.55%) MP2 energy in LIS -0.161971480644 Correction for LNO cutoff [au]: -0.000739740499 Energy contribution [au]: -0.106563206271 CPU time [min]: 4197.804 Wall time [min]: 745.907 MO: 46 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 44 Number of virtual orbitals: 1431 Number of Cholesky vectors: 13 MP2 energy in ED -0.206592548562 Number of occupied LNOs: 42 (95.45%) Number of virtual LNOs: 240 (16.77%) Number of Cholesky vectors: 12 Number of NAFs: 404 (5.58%) MP2 energy in LIS -0.205115736193 Correction for LNO cutoff [au]: -0.001476812369 Energy contribution [au]: -0.124395022347 CPU time [min]: 4227.351 Wall time [min]: 750.531 MO: 47 Number of atoms in domain: 93 Number of atomic orbitals: 3158 Number of fitting functions: 7198 Number of occupied orbitals: 23 Number of virtual orbitals: 1202 Number of Cholesky vectors: 14 MP2 energy in ED -0.157428322722 Number of occupied LNOs: 21 (91.30%) Number of virtual LNOs: 132 (10.98%) Number of Cholesky vectors: 11 Number of NAFs: 199 (2.76%) MP2 energy in LIS -0.156615994964 Correction for LNO cutoff [au]: -0.000812327758 Energy contribution [au]: -0.105681607402 CPU time [min]: 4236.489 Wall time [min]: 752.155 MO: 48 Number of atoms in domain: 78 Number of atomic orbitals: 2916 Number of fitting functions: 6672 Number of occupied orbitals: 18 Number of virtual orbitals: 728 Number of Cholesky vectors: 13 MP2 energy in ED -0.131319593129 Number of occupied LNOs: 16 (88.89%) Number of virtual LNOs: 116 (15.93%) Number of Cholesky vectors: 10 Number of NAFs: 172 (2.58%) MP2 energy in LIS -0.130551254143 Correction for LNO cutoff [au]: -0.000768338986 Energy contribution [au]: -0.093246369445 CPU time [min]: 4241.406 Wall time [min]: 753.147 MO: 49 Number of atoms in domain: 73 Number of atomic orbitals: 2686 Number of fitting functions: 6142 Number of occupied orbitals: 17 Number of virtual orbitals: 558 Number of Cholesky vectors: 12 MP2 energy in ED -0.131042964082 Number of occupied LNOs: 16 (94.12%) Number of virtual LNOs: 113 (20.25%) Number of Cholesky vectors: 10 Number of NAFs: 168 (2.74%) MP2 energy in LIS -0.130352610256 Correction for LNO cutoff [au]: -0.000690353826 Energy contribution [au]: -0.093078135806 CPU time [min]: 4245.215 Wall time [min]: 753.986 MO: 50 Number of atoms in domain: 92 Number of atomic orbitals: 3144 Number of fitting functions: 7168 Number of occupied orbitals: 21 Number of virtual orbitals: 1031 Number of Cholesky vectors: 12 MP2 energy in ED -0.130223901103 Number of occupied LNOs: 18 (85.71%) Number of virtual LNOs: 121 (11.74%) Number of Cholesky vectors: 10 Number of NAFs: 177 (2.47%) MP2 energy in LIS -0.129487248866 Correction for LNO cutoff [au]: -0.000736652237 Energy contribution [au]: -0.093647698062 CPU time [min]: 4252.755 Wall time [min]: 755.357 MO: 51 Number of atoms in domain: 73 Number of atomic orbitals: 2686 Number of fitting functions: 6142 Number of occupied orbitals: 14 Number of virtual orbitals: 544 Number of Cholesky vectors: 12 MP2 energy in ED -0.130466341365 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 106 (19.49%) Number of Cholesky vectors: 10 Number of NAFs: 144 (2.34%) MP2 energy in LIS -0.129819776998 Correction for LNO cutoff [au]: -0.000646564367 Energy contribution [au]: -0.093415876507 CPU time [min]: 4256.283 Wall time [min]: 756.079 MO: 52 Number of atoms in domain: 73 Number of atomic orbitals: 2686 Number of fitting functions: 6142 Number of occupied orbitals: 19 Number of virtual orbitals: 558 Number of Cholesky vectors: 12 MP2 energy in ED -0.131156813428 Number of occupied LNOs: 18 (94.74%) Number of virtual LNOs: 118 (21.15%) Number of Cholesky vectors: 10 Number of NAFs: 179 (2.91%) MP2 energy in LIS -0.130493219432 Correction for LNO cutoff [au]: -0.000663593996 Energy contribution [au]: -0.093192116935 CPU time [min]: 4260.305 Wall time [min]: 756.968 MO: 53 Number of atoms in domain: 99 Number of atomic orbitals: 3274 Number of fitting functions: 7454 Number of occupied orbitals: 30 Number of virtual orbitals: 1276 Number of Cholesky vectors: 14 MP2 energy in ED -0.134446023852 Number of occupied LNOs: 28 (93.33%) Number of virtual LNOs: 152 (11.91%) Number of Cholesky vectors: 11 Number of NAFs: 245 (3.29%) MP2 energy in LIS -0.133547065444 Correction for LNO cutoff [au]: -0.000898958408 Energy contribution [au]: -0.096371758299 CPU time [min]: 4273.144 Wall time [min]: 759.198 MO: 54 Number of atoms in domain: 83 Number of atomic orbitals: 2922 Number of fitting functions: 6670 Number of occupied orbitals: 14 Number of virtual orbitals: 682 Number of Cholesky vectors: 12 MP2 energy in ED -0.127703240920 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 103 (15.10%) Number of Cholesky vectors: 10 Number of NAFs: 139 (2.08%) MP2 energy in LIS -0.127074872234 Correction for LNO cutoff [au]: -0.000628368685 Energy contribution [au]: -0.092846205178 CPU time [min]: 4277.558 Wall time [min]: 760.037 MO: 55 Number of atoms in domain: 83 Number of atomic orbitals: 2954 Number of fitting functions: 6746 Number of occupied orbitals: 22 Number of virtual orbitals: 866 Number of Cholesky vectors: 12 MP2 energy in ED -0.131770808431 Number of occupied LNOs: 20 (90.91%) Number of virtual LNOs: 130 (15.01%) Number of Cholesky vectors: 10 Number of NAFs: 192 (2.85%) MP2 energy in LIS -0.130986196984 Correction for LNO cutoff [au]: -0.000784611447 Energy contribution [au]: -0.093614517625 CPU time [min]: 4283.734 Wall time [min]: 761.246 MO: 56 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 20 Number of virtual orbitals: 820 Number of Cholesky vectors: 13 MP2 energy in ED -0.131584642319 Number of occupied LNOs: 19 (95.00%) Number of virtual LNOs: 121 (14.76%) Number of Cholesky vectors: 11 Number of NAFs: 181 (2.70%) MP2 energy in LIS -0.130874227387 Correction for LNO cutoff [au]: -0.000710414932 Energy contribution [au]: -0.093358538440 CPU time [min]: 4289.480 Wall time [min]: 762.366 MO: 57 Number of atoms in domain: 87 Number of atomic orbitals: 3010 Number of fitting functions: 6866 Number of occupied orbitals: 22 Number of virtual orbitals: 953 Number of Cholesky vectors: 13 MP2 energy in ED -0.131464201925 Number of occupied LNOs: 19 (86.36%) Number of virtual LNOs: 129 (13.54%) Number of Cholesky vectors: 11 Number of NAFs: 182 (2.65%) MP2 energy in LIS -0.130666364172 Correction for LNO cutoff [au]: -0.000797837753 Energy contribution [au]: -0.094213350297 CPU time [min]: 4296.347 Wall time [min]: 763.681 MO: 58 Number of atoms in domain: 87 Number of atomic orbitals: 3010 Number of fitting functions: 6866 Number of occupied orbitals: 21 Number of virtual orbitals: 907 Number of Cholesky vectors: 12 MP2 energy in ED -0.131712796292 Number of occupied LNOs: 18 (85.71%) Number of virtual LNOs: 129 (14.22%) Number of Cholesky vectors: 11 Number of NAFs: 185 (2.69%) MP2 energy in LIS -0.130908065606 Correction for LNO cutoff [au]: -0.000804730686 Energy contribution [au]: -0.094399448330 CPU time [min]: 4302.651 Wall time [min]: 764.898 MO: 59 Number of atoms in domain: 89 Number of atomic orbitals: 3070 Number of fitting functions: 7002 Number of occupied orbitals: 23 Number of virtual orbitals: 944 Number of Cholesky vectors: 12 MP2 energy in ED -0.131154616532 Number of occupied LNOs: 20 (86.96%) Number of virtual LNOs: 131 (13.88%) Number of Cholesky vectors: 11 Number of NAFs: 196 (2.80%) MP2 energy in LIS -0.130327066632 Correction for LNO cutoff [au]: -0.000827549901 Energy contribution [au]: -0.094638104768 CPU time [min]: 4309.714 Wall time [min]: 766.255 MO: 60 Number of atoms in domain: 81 Number of atomic orbitals: 2894 Number of fitting functions: 6610 Number of occupied orbitals: 17 Number of virtual orbitals: 741 Number of Cholesky vectors: 12 MP2 energy in ED -0.130720766671 Number of occupied LNOs: 15 (88.24%) Number of virtual LNOs: 114 (15.38%) Number of Cholesky vectors: 11 Number of NAFs: 158 (2.39%) MP2 energy in LIS -0.129989542972 Correction for LNO cutoff [au]: -0.000731223699 Energy contribution [au]: -0.093713835712 CPU time [min]: 4314.383 Wall time [min]: 767.200 MO: 61 Number of atoms in domain: 87 Number of atomic orbitals: 3074 Number of fitting functions: 7018 Number of occupied orbitals: 12 Number of virtual orbitals: 516 Number of Cholesky vectors: 12 MP2 energy in ED -0.127703978232 Number of occupied LNOs: 11 (91.67%) Number of virtual LNOs: 98 (18.99%) Number of Cholesky vectors: 10 Number of NAFs: 135 (1.92%) MP2 energy in LIS -0.127091152494 Correction for LNO cutoff [au]: -0.000612825738 Energy contribution [au]: -0.092682919469 CPU time [min]: 4318.853 Wall time [min]: 768.009 MO: 62 Number of atoms in domain: 73 Number of atomic orbitals: 2686 Number of fitting functions: 6142 Number of occupied orbitals: 14 Number of virtual orbitals: 544 Number of Cholesky vectors: 12 MP2 energy in ED -0.129808070219 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 103 (18.93%) Number of Cholesky vectors: 10 Number of NAFs: 140 (2.28%) MP2 energy in LIS -0.129210199669 Correction for LNO cutoff [au]: -0.000597870550 Energy contribution [au]: -0.093146276616 CPU time [min]: 4322.267 Wall time [min]: 768.727 MO: 63 Number of atoms in domain: 89 Number of atomic orbitals: 3102 Number of fitting functions: 7078 Number of occupied orbitals: 17 Number of virtual orbitals: 760 Number of Cholesky vectors: 13 MP2 energy in ED -0.130619170082 Number of occupied LNOs: 15 (88.24%) Number of virtual LNOs: 111 (14.61%) Number of Cholesky vectors: 11 Number of NAFs: 158 (2.23%) MP2 energy in LIS -0.129922894762 Correction for LNO cutoff [au]: -0.000696275320 Energy contribution [au]: -0.094188383608 CPU time [min]: 4327.887 Wall time [min]: 769.781 MO: 64 Number of atoms in domain: 87 Number of atomic orbitals: 3010 Number of fitting functions: 6866 Number of occupied orbitals: 18 Number of virtual orbitals: 833 Number of Cholesky vectors: 12 MP2 energy in ED -0.130730746526 Number of occupied LNOs: 16 (88.89%) Number of virtual LNOs: 120 (14.41%) Number of Cholesky vectors: 11 Number of NAFs: 166 (2.42%) MP2 energy in LIS -0.129996413800 Correction for LNO cutoff [au]: -0.000734332726 Energy contribution [au]: -0.093799228247 CPU time [min]: 4333.412 Wall time [min]: 770.842 MO: 65 Number of atoms in domain: 85 Number of atomic orbitals: 2950 Number of fitting functions: 6730 Number of occupied orbitals: 16 Number of virtual orbitals: 632 Number of Cholesky vectors: 12 MP2 energy in ED -0.171837198073 Number of occupied LNOs: 16 (100.00%) Number of virtual LNOs: 134 (21.20%) Number of Cholesky vectors: 10 Number of NAFs: 190 (2.82%) MP2 energy in LIS -0.170945117267 Correction for LNO cutoff [au]: -0.000892080805 Energy contribution [au]: -0.115283625038 CPU time [min]: 4338.106 Wall time [min]: 771.756 MO: 66 Number of atoms in domain: 91 Number of atomic orbitals: 3130 Number of fitting functions: 7138 Number of occupied orbitals: 25 Number of virtual orbitals: 866 Number of Cholesky vectors: 12 MP2 energy in ED -0.132909897418 Number of occupied LNOs: 22 (88.00%) Number of virtual LNOs: 135 (15.59%) Number of Cholesky vectors: 11 Number of NAFs: 211 (2.96%) MP2 energy in LIS -0.131984825113 Correction for LNO cutoff [au]: -0.000925072305 Energy contribution [au]: -0.095407009744 CPU time [min]: 4345.537 Wall time [min]: 773.196 MO: 67 Number of atoms in domain: 91 Number of atomic orbitals: 3162 Number of fitting functions: 7214 Number of occupied orbitals: 25 Number of virtual orbitals: 990 Number of Cholesky vectors: 14 MP2 energy in ED -0.131919883899 Number of occupied LNOs: 22 (88.00%) Number of virtual LNOs: 135 (13.64%) Number of Cholesky vectors: 11 Number of NAFs: 207 (2.87%) MP2 energy in LIS -0.131130148500 Correction for LNO cutoff [au]: -0.000789735398 Energy contribution [au]: -0.093660884446 CPU time [min]: 4354.142 Wall time [min]: 774.795 MO: 68 Number of atoms in domain: 93 Number of atomic orbitals: 3158 Number of fitting functions: 7198 Number of occupied orbitals: 28 Number of virtual orbitals: 962 Number of Cholesky vectors: 14 MP2 energy in ED -0.187405326991 Number of occupied LNOs: 24 (85.71%) Number of virtual LNOs: 153 (15.90%) Number of Cholesky vectors: 13 Number of NAFs: 251 (3.49%) MP2 energy in LIS -0.186417681393 Correction for LNO cutoff [au]: -0.000987645598 Energy contribution [au]: -0.116582705409 CPU time [min]: 4363.260 Wall time [min]: 776.512 MO: 69 Number of atoms in domain: 92 Number of atomic orbitals: 3144 Number of fitting functions: 7168 Number of occupied orbitals: 22 Number of virtual orbitals: 1294 Number of Cholesky vectors: 13 MP2 energy in ED -0.131693283395 Number of occupied LNOs: 19 (86.36%) Number of virtual LNOs: 135 (10.43%) Number of Cholesky vectors: 11 Number of NAFs: 184 (2.57%) MP2 energy in LIS -0.130899386344 Correction for LNO cutoff [au]: -0.000793897051 Energy contribution [au]: -0.094263299881 CPU time [min]: 4372.671 Wall time [min]: 778.140 MO: 70 Number of atoms in domain: 92 Number of atomic orbitals: 3112 Number of fitting functions: 7092 Number of occupied orbitals: 24 Number of virtual orbitals: 1036 Number of Cholesky vectors: 12 MP2 energy in ED -0.131764967456 Number of occupied LNOs: 21 (87.50%) Number of virtual LNOs: 137 (13.22%) Number of Cholesky vectors: 11 Number of NAFs: 204 (2.88%) MP2 energy in LIS -0.130919503863 Correction for LNO cutoff [au]: -0.000845463593 Energy contribution [au]: -0.094934743577 CPU time [min]: 4380.661 Wall time [min]: 779.622 MO: 71 Number of atoms in domain: 87 Number of atomic orbitals: 3074 Number of fitting functions: 7018 Number of occupied orbitals: 19 Number of virtual orbitals: 696 Number of Cholesky vectors: 12 MP2 energy in ED -0.146073591617 Number of occupied LNOs: 17 (89.47%) Number of virtual LNOs: 113 (16.24%) Number of Cholesky vectors: 11 Number of NAFs: 178 (2.54%) MP2 energy in LIS -0.145386075039 Correction for LNO cutoff [au]: -0.000687516578 Energy contribution [au]: -0.099998503477 CPU time [min]: 4386.225 Wall time [min]: 780.707 MO: 72 Number of atoms in domain: 80 Number of atomic orbitals: 2848 Number of fitting functions: 6504 Number of occupied orbitals: 17 Number of virtual orbitals: 576 Number of Cholesky vectors: 12 MP2 energy in ED -0.145232920825 Number of occupied LNOs: 15 (88.24%) Number of virtual LNOs: 105 (18.23%) Number of Cholesky vectors: 10 Number of NAFs: 159 (2.44%) MP2 energy in LIS -0.144579994893 Correction for LNO cutoff [au]: -0.000652925932 Energy contribution [au]: -0.099676790521 CPU time [min]: 4390.436 Wall time [min]: 781.581 MO: 73 Number of atoms in domain: 81 Number of atomic orbitals: 2926 Number of fitting functions: 6686 Number of occupied orbitals: 14 Number of virtual orbitals: 544 Number of Cholesky vectors: 12 MP2 energy in ED -0.128826767130 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 101 (18.57%) Number of Cholesky vectors: 9 Number of NAFs: 143 (2.14%) MP2 energy in LIS -0.128191133442 Correction for LNO cutoff [au]: -0.000635633688 Energy contribution [au]: -0.093442808395 CPU time [min]: 4394.607 Wall time [min]: 782.388 MO: 74 Number of atoms in domain: 85 Number of atomic orbitals: 2982 Number of fitting functions: 6806 Number of occupied orbitals: 16 Number of virtual orbitals: 650 Number of Cholesky vectors: 12 MP2 energy in ED -0.141854097941 Number of occupied LNOs: 14 (87.50%) Number of virtual LNOs: 99 (15.23%) Number of Cholesky vectors: 10 Number of NAFs: 145 (2.13%) MP2 energy in LIS -0.141171445240 Correction for LNO cutoff [au]: -0.000682652701 Energy contribution [au]: -0.098540943207 CPU time [min]: 4399.389 Wall time [min]: 783.302 MO: 75 Number of atoms in domain: 95 Number of atomic orbitals: 3218 Number of fitting functions: 7334 Number of occupied orbitals: 30 Number of virtual orbitals: 1204 Number of Cholesky vectors: 13 MP2 energy in ED -0.163489626453 Number of occupied LNOs: 28 (93.33%) Number of virtual LNOs: 166 (13.79%) Number of Cholesky vectors: 12 Number of NAFs: 276 (3.76%) MP2 energy in LIS -0.162382586907 Correction for LNO cutoff [au]: -0.001107039546 Energy contribution [au]: -0.108948167505 CPU time [min]: 4411.580 Wall time [min]: 785.440 MO: 76 Number of atoms in domain: 82 Number of atomic orbitals: 2940 Number of fitting functions: 6716 Number of occupied orbitals: 24 Number of virtual orbitals: 787 Number of Cholesky vectors: 12 MP2 energy in ED -0.133029969523 Number of occupied LNOs: 22 (91.67%) Number of virtual LNOs: 135 (17.15%) Number of Cholesky vectors: 11 Number of NAFs: 214 (3.19%) MP2 energy in LIS -0.132208956744 Correction for LNO cutoff [au]: -0.000821012779 Energy contribution [au]: -0.094260650530 CPU time [min]: 4417.884 Wall time [min]: 786.725 MO: 77 Number of atoms in domain: 99 Number of atomic orbitals: 3274 Number of fitting functions: 7454 Number of occupied orbitals: 27 Number of virtual orbitals: 1206 Number of Cholesky vectors: 13 MP2 energy in ED -0.168240334184 Number of occupied LNOs: 26 (96.30%) Number of virtual LNOs: 145 (12.02%) Number of Cholesky vectors: 12 Number of NAFs: 237 (3.18%) MP2 energy in LIS -0.167372918233 Correction for LNO cutoff [au]: -0.000867415951 Energy contribution [au]: -0.109947304484 CPU time [min]: 4429.020 Wall time [min]: 788.680 MO: 78 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 17 Number of virtual orbitals: 852 Number of Cholesky vectors: 13 MP2 energy in ED -0.180842554394 Number of occupied LNOs: 16 (94.12%) Number of virtual LNOs: 114 (13.38%) Number of Cholesky vectors: 11 Number of NAFs: 179 (2.67%) MP2 energy in LIS -0.180194831128 Correction for LNO cutoff [au]: -0.000647723265 Energy contribution [au]: -0.114568783299 CPU time [min]: 4434.406 Wall time [min]: 789.697 MO: 79 Number of atoms in domain: 89 Number of atomic orbitals: 3102 Number of fitting functions: 7078 Number of occupied orbitals: 19 Number of virtual orbitals: 756 Number of Cholesky vectors: 12 MP2 energy in ED -0.128567694196 Number of occupied LNOs: 17 (89.47%) Number of virtual LNOs: 115 (15.21%) Number of Cholesky vectors: 10 Number of NAFs: 163 (2.30%) MP2 energy in LIS -0.127897041421 Correction for LNO cutoff [au]: -0.000670652775 Energy contribution [au]: -0.093408115758 CPU time [min]: 4440.223 Wall time [min]: 790.815 MO: 80 Number of atoms in domain: 63 Number of atomic orbitals: 2354 Number of fitting functions: 5386 Number of occupied orbitals: 15 Number of virtual orbitals: 558 Number of Cholesky vectors: 12 MP2 energy in ED -0.200757799318 Number of occupied LNOs: 14 (93.33%) Number of virtual LNOs: 109 (19.53%) Number of Cholesky vectors: 10 Number of NAFs: 154 (2.86%) MP2 energy in LIS -0.200081435193 Correction for LNO cutoff [au]: -0.000676364125 Energy contribution [au]: -0.119658372980 CPU time [min]: 4442.972 Wall time [min]: 791.460 MO: 81 Number of atoms in domain: 80 Number of atomic orbitals: 2848 Number of fitting functions: 6504 Number of occupied orbitals: 13 Number of virtual orbitals: 516 Number of Cholesky vectors: 12 MP2 energy in ED -0.129052670208 Number of occupied LNOs: 12 (92.31%) Number of virtual LNOs: 98 (18.99%) Number of Cholesky vectors: 10 Number of NAFs: 140 (2.15%) MP2 energy in LIS -0.128398703461 Correction for LNO cutoff [au]: -0.000653966747 Energy contribution [au]: -0.094462402402 CPU time [min]: 4446.748 Wall time [min]: 792.194 MO: 82 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 26 Number of virtual orbitals: 1132 Number of Cholesky vectors: 13 MP2 energy in ED -0.167400577435 Number of occupied LNOs: 22 (84.62%) Number of virtual LNOs: 142 (12.54%) Number of Cholesky vectors: 12 Number of NAFs: 232 (3.26%) MP2 energy in LIS -0.166538689287 Correction for LNO cutoff [au]: -0.000861888148 Energy contribution [au]: -0.109100309906 CPU time [min]: 4455.824 Wall time [min]: 793.859 MO: 83 Number of atoms in domain: 97 Number of atomic orbitals: 3246 Number of fitting functions: 7394 Number of occupied orbitals: 39 Number of virtual orbitals: 1603 Number of Cholesky vectors: 14 MP2 energy in ED -0.204381119422 Number of occupied LNOs: 35 (89.74%) Number of virtual LNOs: 207 (12.91%) Number of Cholesky vectors: 13 Number of NAFs: 332 (4.49%) MP2 energy in LIS -0.203176236432 Correction for LNO cutoff [au]: -0.001204882989 Energy contribution [au]: -0.126643703622 CPU time [min]: 4479.517 Wall time [min]: 797.632 MO: 84 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 31 Number of virtual orbitals: 1494 Number of Cholesky vectors: 14 MP2 energy in ED -0.132829419309 Number of occupied LNOs: 27 (87.10%) Number of virtual LNOs: 154 (10.31%) Number of Cholesky vectors: 11 Number of NAFs: 237 (3.24%) MP2 energy in LIS -0.131890161727 Correction for LNO cutoff [au]: -0.000939257582 Energy contribution [au]: -0.094693993265 CPU time [min]: 4494.482 Wall time [min]: 800.157 MO: 85 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 16 Number of virtual orbitals: 838 Number of Cholesky vectors: 13 MP2 energy in ED -0.130323034935 Number of occupied LNOs: 15 (93.75%) Number of virtual LNOs: 109 (13.01%) Number of Cholesky vectors: 10 Number of NAFs: 157 (2.27%) MP2 energy in LIS -0.129672803556 Correction for LNO cutoff [au]: -0.000650231379 Energy contribution [au]: -0.092679198859 CPU time [min]: 4499.859 Wall time [min]: 801.156 MO: 86 Number of atoms in domain: 63 Number of atomic orbitals: 2354 Number of fitting functions: 5386 Number of occupied orbitals: 14 Number of virtual orbitals: 498 Number of Cholesky vectors: 12 MP2 energy in ED -0.202357868060 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 108 (21.69%) Number of Cholesky vectors: 11 Number of NAFs: 153 (2.84%) MP2 energy in LIS -0.201701536877 Correction for LNO cutoff [au]: -0.000656331183 Energy contribution [au]: -0.120538815147 CPU time [min]: 4502.444 Wall time [min]: 801.774 MO: 87 Number of atoms in domain: 85 Number of atomic orbitals: 2950 Number of fitting functions: 6730 Number of occupied orbitals: 16 Number of virtual orbitals: 632 Number of Cholesky vectors: 12 MP2 energy in ED -0.141864392181 Number of occupied LNOs: 14 (87.50%) Number of virtual LNOs: 101 (15.98%) Number of Cholesky vectors: 10 Number of NAFs: 152 (2.26%) MP2 energy in LIS -0.141223471954 Correction for LNO cutoff [au]: -0.000640920227 Energy contribution [au]: -0.098525239412 CPU time [min]: 4507.090 Wall time [min]: 802.681 MO: 88 Number of atoms in domain: 73 Number of atomic orbitals: 2686 Number of fitting functions: 6142 Number of occupied orbitals: 18 Number of virtual orbitals: 572 Number of Cholesky vectors: 12 MP2 energy in ED -0.156080138480 Number of occupied LNOs: 17 (94.44%) Number of virtual LNOs: 135 (23.60%) Number of Cholesky vectors: 10 Number of NAFs: 198 (3.22%) MP2 energy in LIS -0.155366868932 Correction for LNO cutoff [au]: -0.000713269548 Energy contribution [au]: -0.104769524399 CPU time [min]: 4511.057 Wall time [min]: 803.547 MO: 89 Number of atoms in domain: 88 Number of atomic orbitals: 3056 Number of fitting functions: 6972 Number of occupied orbitals: 23 Number of virtual orbitals: 1032 Number of Cholesky vectors: 13 MP2 energy in ED -0.184072234833 Number of occupied LNOs: 21 (91.30%) Number of virtual LNOs: 131 (12.69%) Number of Cholesky vectors: 11 Number of NAFs: 209 (3.00%) MP2 energy in LIS -0.183360780472 Correction for LNO cutoff [au]: -0.000711454361 Energy contribution [au]: -0.115796284281 CPU time [min]: 4518.640 Wall time [min]: 804.968 MO: 90 Number of atoms in domain: 73 Number of atomic orbitals: 2686 Number of fitting functions: 6142 Number of occupied orbitals: 14 Number of virtual orbitals: 544 Number of Cholesky vectors: 12 MP2 energy in ED -0.128741908983 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 105 (19.30%) Number of Cholesky vectors: 10 Number of NAFs: 143 (2.33%) MP2 energy in LIS -0.128112725195 Correction for LNO cutoff [au]: -0.000629183788 Energy contribution [au]: -0.092591839649 CPU time [min]: 4522.114 Wall time [min]: 805.687 MO: 91 Number of atoms in domain: 91 Number of atomic orbitals: 3130 Number of fitting functions: 7138 Number of occupied orbitals: 21 Number of virtual orbitals: 728 Number of Cholesky vectors: 12 MP2 energy in ED -0.185646277155 Number of occupied LNOs: 19 (90.48%) Number of virtual LNOs: 146 (20.05%) Number of Cholesky vectors: 11 Number of NAFs: 221 (3.10%) MP2 energy in LIS -0.184743121581 Correction for LNO cutoff [au]: -0.000903155573 Energy contribution [au]: -0.117815311076 CPU time [min]: 4528.459 Wall time [min]: 806.914 MO: 92 Number of atoms in domain: 93 Number of atomic orbitals: 3190 Number of fitting functions: 7274 Number of occupied orbitals: 29 Number of virtual orbitals: 1219 Number of Cholesky vectors: 13 MP2 energy in ED -0.133221882703 Number of occupied LNOs: 25 (86.21%) Number of virtual LNOs: 146 (11.98%) Number of Cholesky vectors: 12 Number of NAFs: 230 (3.16%) MP2 energy in LIS -0.132325938764 Correction for LNO cutoff [au]: -0.000895943939 Energy contribution [au]: -0.094510680692 CPU time [min]: 4539.542 Wall time [min]: 808.899 MO: 93 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 23 Number of virtual orbitals: 986 Number of Cholesky vectors: 12 MP2 energy in ED -0.147448203936 Number of occupied LNOs: 21 (91.30%) Number of virtual LNOs: 134 (13.59%) Number of Cholesky vectors: 10 Number of NAFs: 210 (2.88%) MP2 energy in LIS -0.146607229322 Correction for LNO cutoff [au]: -0.000840974615 Energy contribution [au]: -0.101718244365 CPU time [min]: 4547.520 Wall time [min]: 810.378 MO: 94 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 18 Number of virtual orbitals: 976 Number of Cholesky vectors: 13 MP2 energy in ED -0.131195967962 Number of occupied LNOs: 17 (94.44%) Number of virtual LNOs: 116 (11.89%) Number of Cholesky vectors: 11 Number of NAFs: 173 (2.50%) MP2 energy in LIS -0.130478056376 Correction for LNO cutoff [au]: -0.000717911585 Energy contribution [au]: -0.093123073830 CPU time [min]: 4553.708 Wall time [min]: 811.520 MO: 95 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 27 Number of virtual orbitals: 1113 Number of Cholesky vectors: 13 MP2 energy in ED -0.173638715937 Number of occupied LNOs: 23 (85.19%) Number of virtual LNOs: 147 (13.21%) Number of Cholesky vectors: 11 Number of NAFs: 238 (3.26%) MP2 energy in LIS -0.172724000424 Correction for LNO cutoff [au]: -0.000914715513 Energy contribution [au]: -0.112384186641 CPU time [min]: 4563.629 Wall time [min]: 813.328 MO: 96 Number of atoms in domain: 93 Number of atomic orbitals: 3158 Number of fitting functions: 7198 Number of occupied orbitals: 19 Number of virtual orbitals: 958 Number of Cholesky vectors: 13 MP2 energy in ED -0.144223046910 Number of occupied LNOs: 17 (89.47%) Number of virtual LNOs: 118 (12.32%) Number of Cholesky vectors: 11 Number of NAFs: 177 (2.46%) MP2 energy in LIS -0.143470478554 Correction for LNO cutoff [au]: -0.000752568356 Energy contribution [au]: -0.100289262465 CPU time [min]: 4570.668 Wall time [min]: 814.605 MO: 97 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 21 Number of virtual orbitals: 894 Number of Cholesky vectors: 12 MP2 energy in ED -0.175815224350 Number of occupied LNOs: 20 (95.24%) Number of virtual LNOs: 147 (16.44%) Number of Cholesky vectors: 10 Number of NAFs: 218 (3.07%) MP2 energy in LIS -0.174983409927 Correction for LNO cutoff [au]: -0.000831814423 Energy contribution [au]: -0.113738183871 CPU time [min]: 4577.736 Wall time [min]: 815.929 MO: 98 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 23 Number of virtual orbitals: 908 Number of Cholesky vectors: 12 MP2 energy in ED -0.180084878079 Number of occupied LNOs: 21 (91.30%) Number of virtual LNOs: 157 (17.29%) Number of Cholesky vectors: 11 Number of NAFs: 229 (3.22%) MP2 energy in LIS -0.179156663747 Correction for LNO cutoff [au]: -0.000928214332 Energy contribution [au]: -0.116761924976 CPU time [min]: 4585.125 Wall time [min]: 817.330 MO: 99 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 20 Number of virtual orbitals: 1040 Number of Cholesky vectors: 13 MP2 energy in ED -0.162248484554 Number of occupied LNOs: 16 (80.00%) Number of virtual LNOs: 108 (10.38%) Number of Cholesky vectors: 12 Number of NAFs: 167 (2.29%) MP2 energy in LIS -0.161470304978 Correction for LNO cutoff [au]: -0.000778179576 Energy contribution [au]: -0.106518279852 CPU time [min]: 4592.671 Wall time [min]: 818.686 MO: 100 Number of atoms in domain: 79 Number of atomic orbitals: 2866 Number of fitting functions: 6550 Number of occupied orbitals: 14 Number of virtual orbitals: 512 Number of Cholesky vectors: 12 MP2 energy in ED -0.141622905084 Number of occupied LNOs: 12 (85.71%) Number of virtual LNOs: 95 (18.55%) Number of Cholesky vectors: 10 Number of NAFs: 139 (2.12%) MP2 energy in LIS -0.140998824804 Correction for LNO cutoff [au]: -0.000624080280 Energy contribution [au]: -0.098377938963 CPU time [min]: 4596.620 Wall time [min]: 819.484 MO: 101 Number of atoms in domain: 73 Number of atomic orbitals: 2686 Number of fitting functions: 6142 Number of occupied orbitals: 18 Number of virtual orbitals: 572 Number of Cholesky vectors: 12 MP2 energy in ED -0.152420980242 Number of occupied LNOs: 17 (94.44%) Number of virtual LNOs: 132 (23.08%) Number of Cholesky vectors: 10 Number of NAFs: 198 (3.22%) MP2 energy in LIS -0.151692894714 Correction for LNO cutoff [au]: -0.000728085528 Energy contribution [au]: -0.099585572235 CPU time [min]: 4600.610 Wall time [min]: 820.346 MO: 102 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 16 Number of virtual orbitals: 838 Number of Cholesky vectors: 13 MP2 energy in ED -0.159833805979 Number of occupied LNOs: 13 (81.25%) Number of virtual LNOs: 99 (11.81%) Number of Cholesky vectors: 11 Number of NAFs: 140 (2.09%) MP2 energy in LIS -0.159280310971 Correction for LNO cutoff [au]: -0.000553495008 Energy contribution [au]: -0.106335980591 CPU time [min]: 4605.771 Wall time [min]: 821.309 MO: 103 Number of atoms in domain: 93 Number of atomic orbitals: 3158 Number of fitting functions: 7198 Number of occupied orbitals: 33 Number of virtual orbitals: 1160 Number of Cholesky vectors: 14 MP2 energy in ED -0.133998536423 Number of occupied LNOs: 27 (81.82%) Number of virtual LNOs: 149 (12.84%) Number of Cholesky vectors: 11 Number of NAFs: 244 (3.39%) MP2 energy in LIS -0.133047475315 Correction for LNO cutoff [au]: -0.000951061108 Energy contribution [au]: -0.094534747538 CPU time [min]: 4617.711 Wall time [min]: 823.481 MO: 104 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 19 Number of virtual orbitals: 880 Number of Cholesky vectors: 13 MP2 energy in ED -0.156142261040 Number of occupied LNOs: 18 (94.74%) Number of virtual LNOs: 139 (15.80%) Number of Cholesky vectors: 10 Number of NAFs: 202 (3.01%) MP2 energy in LIS -0.155415497573 Correction for LNO cutoff [au]: -0.000726763467 Energy contribution [au]: -0.104872297955 CPU time [min]: 4623.491 Wall time [min]: 824.591 MO: 105 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 35 Number of virtual orbitals: 1390 Number of Cholesky vectors: 13 MP2 energy in ED -0.158094234977 Number of occupied LNOs: 29 (82.86%) Number of virtual LNOs: 168 (12.09%) Number of Cholesky vectors: 12 Number of NAFs: 286 (3.95%) MP2 energy in LIS -0.156987065021 Correction for LNO cutoff [au]: -0.001107169956 Energy contribution [au]: -0.107099667525 CPU time [min]: 4638.711 Wall time [min]: 827.214 MO: 106 Number of atoms in domain: 85 Number of atomic orbitals: 2950 Number of fitting functions: 6730 Number of occupied orbitals: 16 Number of virtual orbitals: 632 Number of Cholesky vectors: 12 MP2 energy in ED -0.162017045066 Number of occupied LNOs: 15 (93.75%) Number of virtual LNOs: 116 (18.35%) Number of Cholesky vectors: 10 Number of NAFs: 176 (2.62%) MP2 energy in LIS -0.161311008606 Correction for LNO cutoff [au]: -0.000706036461 Energy contribution [au]: -0.106793904638 CPU time [min]: 4643.258 Wall time [min]: 828.119 MO: 107 Number of atoms in domain: 81 Number of atomic orbitals: 2926 Number of fitting functions: 6686 Number of occupied orbitals: 19 Number of virtual orbitals: 682 Number of Cholesky vectors: 12 MP2 energy in ED -0.152140894044 Number of occupied LNOs: 18 (94.74%) Number of virtual LNOs: 132 (19.35%) Number of Cholesky vectors: 10 Number of NAFs: 205 (3.07%) MP2 energy in LIS -0.151390173792 Correction for LNO cutoff [au]: -0.000750720252 Energy contribution [au]: -0.100332006962 CPU time [min]: 4648.244 Wall time [min]: 829.147 MO: 108 Number of atoms in domain: 89 Number of atomic orbitals: 3102 Number of fitting functions: 7078 Number of occupied orbitals: 22 Number of virtual orbitals: 939 Number of Cholesky vectors: 12 MP2 energy in ED -0.156062823465 Number of occupied LNOs: 19 (86.36%) Number of virtual LNOs: 141 (15.02%) Number of Cholesky vectors: 11 Number of NAFs: 213 (3.01%) MP2 energy in LIS -0.155267272995 Correction for LNO cutoff [au]: -0.000795550470 Energy contribution [au]: -0.104823646635 CPU time [min]: 4655.435 Wall time [min]: 830.505 MO: 109 Number of atoms in domain: 88 Number of atomic orbitals: 3024 Number of fitting functions: 6896 Number of occupied orbitals: 25 Number of virtual orbitals: 950 Number of Cholesky vectors: 12 MP2 energy in ED -0.175744469790 Number of occupied LNOs: 23 (92.00%) Number of virtual LNOs: 152 (16.00%) Number of Cholesky vectors: 10 Number of NAFs: 233 (3.38%) MP2 energy in LIS -0.174828725876 Correction for LNO cutoff [au]: -0.000915743913 Energy contribution [au]: -0.114746340244 CPU time [min]: 4663.116 Wall time [min]: 831.996 MO: 110 Number of atoms in domain: 80 Number of atomic orbitals: 2848 Number of fitting functions: 6504 Number of occupied orbitals: 19 Number of virtual orbitals: 622 Number of Cholesky vectors: 12 MP2 energy in ED -0.179864120940 Number of occupied LNOs: 17 (89.47%) Number of virtual LNOs: 134 (21.54%) Number of Cholesky vectors: 11 Number of NAFs: 201 (3.09%) MP2 energy in LIS -0.179021867735 Correction for LNO cutoff [au]: -0.000842253205 Energy contribution [au]: -0.114284707497 CPU time [min]: 4667.770 Wall time [min]: 832.964 MO: 111 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 17 Number of virtual orbitals: 976 Number of Cholesky vectors: 13 MP2 energy in ED -0.130004550948 Number of occupied LNOs: 16 (94.12%) Number of virtual LNOs: 110 (11.27%) Number of Cholesky vectors: 11 Number of NAFs: 158 (2.29%) MP2 energy in LIS -0.129354491652 Correction for LNO cutoff [au]: -0.000650059296 Energy contribution [au]: -0.092612166054 CPU time [min]: 4673.914 Wall time [min]: 834.079 MO: 112 Number of atoms in domain: 81 Number of atomic orbitals: 2926 Number of fitting functions: 6686 Number of occupied orbitals: 21 Number of virtual orbitals: 677 Number of Cholesky vectors: 12 MP2 energy in ED -0.185752681709 Number of occupied LNOs: 21 (100.00%) Number of virtual LNOs: 187 (27.62%) Number of Cholesky vectors: 11 Number of NAFs: 265 (3.96%) MP2 energy in LIS -0.184680674296 Correction for LNO cutoff [au]: -0.001072007413 Energy contribution [au]: -0.117484899599 CPU time [min]: 4679.989 Wall time [min]: 835.253 MO: 113 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 40 Number of virtual orbitals: 1625 Number of Cholesky vectors: 14 MP2 energy in ED -0.186103378073 Number of occupied LNOs: 36 (90.00%) Number of virtual LNOs: 238 (14.65%) Number of Cholesky vectors: 13 Number of NAFs: 364 (4.98%) MP2 energy in LIS -0.184709904973 Correction for LNO cutoff [au]: -0.001393473101 Energy contribution [au]: -0.117890086079 CPU time [min]: 4707.303 Wall time [min]: 839.516 MO: 114 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 22 Number of virtual orbitals: 894 Number of Cholesky vectors: 13 MP2 energy in ED -0.205628363670 Number of occupied LNOs: 20 (90.91%) Number of virtual LNOs: 136 (15.21%) Number of Cholesky vectors: 11 Number of NAFs: 202 (2.84%) MP2 energy in LIS -0.204821290233 Correction for LNO cutoff [au]: -0.000807073437 Energy contribution [au]: -0.121762101146 CPU time [min]: 4714.366 Wall time [min]: 840.858 MO: 115 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 25 Number of virtual orbitals: 986 Number of Cholesky vectors: 14 MP2 energy in ED -0.181555577216 Number of occupied LNOs: 24 (96.00%) Number of virtual LNOs: 193 (19.57%) Number of Cholesky vectors: 11 Number of NAFs: 275 (4.10%) MP2 energy in LIS -0.180442424282 Correction for LNO cutoff [au]: -0.001113152934 Energy contribution [au]: -0.115524757112 CPU time [min]: 4722.787 Wall time [min]: 842.427 MO: 116 Number of atoms in domain: 87 Number of atomic orbitals: 3074 Number of fitting functions: 7018 Number of occupied orbitals: 17 Number of virtual orbitals: 636 Number of Cholesky vectors: 12 MP2 energy in ED -0.169367458693 Number of occupied LNOs: 15 (88.24%) Number of virtual LNOs: 123 (19.34%) Number of Cholesky vectors: 11 Number of NAFs: 181 (2.58%) MP2 energy in LIS -0.168634897898 Correction for LNO cutoff [au]: -0.000732560795 Energy contribution [au]: -0.110776382362 CPU time [min]: 4727.971 Wall time [min]: 843.429 MO: 117 Number of atoms in domain: 81 Number of atomic orbitals: 2926 Number of fitting functions: 6686 Number of occupied orbitals: 17 Number of virtual orbitals: 618 Number of Cholesky vectors: 12 MP2 energy in ED -0.167146661055 Number of occupied LNOs: 16 (94.12%) Number of virtual LNOs: 121 (19.58%) Number of Cholesky vectors: 10 Number of NAFs: 183 (2.74%) MP2 energy in LIS -0.166423236904 Correction for LNO cutoff [au]: -0.000723424151 Energy contribution [au]: -0.110099884325 CPU time [min]: 4732.589 Wall time [min]: 844.353 MO: 118 Number of atoms in domain: 88 Number of atomic orbitals: 3088 Number of fitting functions: 7048 Number of occupied orbitals: 20 Number of virtual orbitals: 894 Number of Cholesky vectors: 13 MP2 energy in ED -0.187344594934 Number of occupied LNOs: 19 (95.00%) Number of virtual LNOs: 149 (16.67%) Number of Cholesky vectors: 11 Number of NAFs: 218 (3.09%) MP2 energy in LIS -0.186436200403 Correction for LNO cutoff [au]: -0.000908394531 Energy contribution [au]: -0.118326147155 CPU time [min]: 4739.284 Wall time [min]: 845.605 MO: 119 Number of atoms in domain: 93 Number of atomic orbitals: 3158 Number of fitting functions: 7198 Number of occupied orbitals: 29 Number of virtual orbitals: 1297 Number of Cholesky vectors: 14 MP2 energy in ED -0.154247991668 Number of occupied LNOs: 27 (93.10%) Number of virtual LNOs: 157 (12.10%) Number of Cholesky vectors: 11 Number of NAFs: 262 (3.64%) MP2 energy in LIS -0.153340998766 Correction for LNO cutoff [au]: -0.000906992901 Energy contribution [au]: -0.101870963488 CPU time [min]: 4751.528 Wall time [min]: 847.747 MO: 120 Number of atoms in domain: 90 Number of atomic orbitals: 3148 Number of fitting functions: 7184 Number of occupied orbitals: 30 Number of virtual orbitals: 1173 Number of Cholesky vectors: 13 MP2 energy in ED -0.154102368296 Number of occupied LNOs: 27 (90.00%) Number of virtual LNOs: 159 (13.55%) Number of Cholesky vectors: 11 Number of NAFs: 269 (3.74%) MP2 energy in LIS -0.153189198947 Correction for LNO cutoff [au]: -0.000913169349 Energy contribution [au]: -0.101572385016 CPU time [min]: 4762.761 Wall time [min]: 849.780 MO: 121 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 30 Number of virtual orbitals: 1274 Number of Cholesky vectors: 14 MP2 energy in ED -0.180358687517 Number of occupied LNOs: 28 (93.33%) Number of virtual LNOs: 202 (15.86%) Number of Cholesky vectors: 11 Number of NAFs: 298 (4.31%) MP2 energy in LIS -0.179196899596 Correction for LNO cutoff [au]: -0.001161787920 Energy contribution [au]: -0.114555418088 CPU time [min]: 4775.593 Wall time [min]: 852.008 MO: 122 Number of atoms in domain: 78 Number of atomic orbitals: 2916 Number of fitting functions: 6672 Number of occupied orbitals: 14 Number of virtual orbitals: 668 Number of Cholesky vectors: 12 MP2 energy in ED -0.129624698581 Number of occupied LNOs: 13 (92.86%) Number of virtual LNOs: 103 (15.42%) Number of Cholesky vectors: 10 Number of NAFs: 140 (2.10%) MP2 energy in LIS -0.129021948326 Correction for LNO cutoff [au]: -0.000602750256 Energy contribution [au]: -0.093108430270 CPU time [min]: 4780.028 Wall time [min]: 852.841 MO: 123 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 31 Number of virtual orbitals: 1223 Number of Cholesky vectors: 13 MP2 energy in ED -0.172193887246 Number of occupied LNOs: 26 (83.87%) Number of virtual LNOs: 166 (13.57%) Number of Cholesky vectors: 12 Number of NAFs: 272 (3.83%) MP2 energy in LIS -0.171133592393 Correction for LNO cutoff [au]: -0.001060294853 Energy contribution [au]: -0.110503711227 CPU time [min]: 4791.762 Wall time [min]: 854.944 MO: 124 Number of atoms in domain: 80 Number of atomic orbitals: 2944 Number of fitting functions: 6732 Number of occupied orbitals: 27 Number of virtual orbitals: 1077 Number of Cholesky vectors: 13 MP2 energy in ED -0.188344949345 Number of occupied LNOs: 27 (100.00%) Number of virtual LNOs: 210 (19.50%) Number of Cholesky vectors: 12 Number of NAFs: 301 (4.47%) MP2 energy in LIS -0.187186918535 Correction for LNO cutoff [au]: -0.001158030811 Energy contribution [au]: -0.119738629035 CPU time [min]: 4802.067 Wall time [min]: 856.793 MO: 125 Number of atoms in domain: 80 Number of atomic orbitals: 2944 Number of fitting functions: 6732 Number of occupied orbitals: 22 Number of virtual orbitals: 934 Number of Cholesky vectors: 13 MP2 energy in ED -0.145389164268 Number of occupied LNOs: 19 (86.36%) Number of virtual LNOs: 120 (12.85%) Number of Cholesky vectors: 11 Number of NAFs: 194 (2.88%) MP2 energy in LIS -0.144583934885 Correction for LNO cutoff [au]: -0.000805229383 Energy contribution [au]: -0.099802227613 CPU time [min]: 4808.537 Wall time [min]: 858.051 MO: 126 Number of atoms in domain: 81 Number of atomic orbitals: 2926 Number of fitting functions: 6686 Number of occupied orbitals: 21 Number of virtual orbitals: 677 Number of Cholesky vectors: 12 MP2 energy in ED -0.186932378688 Number of occupied LNOs: 21 (100.00%) Number of virtual LNOs: 188 (27.77%) Number of Cholesky vectors: 11 Number of NAFs: 265 (3.96%) MP2 energy in LIS -0.185830450312 Correction for LNO cutoff [au]: -0.001101928376 Energy contribution [au]: -0.118089303441 CPU time [min]: 4814.543 Wall time [min]: 859.227 MO: 127 Number of atoms in domain: 95 Number of atomic orbitals: 3218 Number of fitting functions: 7334 Number of occupied orbitals: 44 Number of virtual orbitals: 1465 Number of Cholesky vectors: 13 MP2 energy in ED -0.188904581157 Number of occupied LNOs: 37 (84.09%) Number of virtual LNOs: 244 (16.66%) Number of Cholesky vectors: 12 Number of NAFs: 377 (5.14%) MP2 energy in LIS -0.187372438405 Correction for LNO cutoff [au]: -0.001532142752 Energy contribution [au]: -0.118867368480 CPU time [min]: 4841.404 Wall time [min]: 863.508 MO: 128 Number of atoms in domain: 90 Number of atomic orbitals: 3148 Number of fitting functions: 7184 Number of occupied orbitals: 27 Number of virtual orbitals: 1112 Number of Cholesky vectors: 13 MP2 energy in ED -0.167705129728 Number of occupied LNOs: 23 (85.19%) Number of virtual LNOs: 146 (13.13%) Number of Cholesky vectors: 11 Number of NAFs: 243 (3.38%) MP2 energy in LIS -0.166852578623 Correction for LNO cutoff [au]: -0.000852551105 Energy contribution [au]: -0.107821413248 CPU time [min]: 4851.047 Wall time [min]: 865.277 MO: 129 Number of atoms in domain: 99 Number of atomic orbitals: 3274 Number of fitting functions: 7454 Number of occupied orbitals: 31 Number of virtual orbitals: 1312 Number of Cholesky vectors: 13 MP2 energy in ED -0.202795775058 Number of occupied LNOs: 28 (90.32%) Number of virtual LNOs: 166 (12.65%) Number of Cholesky vectors: 12 Number of NAFs: 255 (3.42%) MP2 energy in LIS -0.201811224311 Correction for LNO cutoff [au]: -0.000984550747 Energy contribution [au]: -0.121362782818 CPU time [min]: 4864.393 Wall time [min]: 867.589 MO: 130 Number of atoms in domain: 99 Number of atomic orbitals: 3274 Number of fitting functions: 7454 Number of occupied orbitals: 29 Number of virtual orbitals: 1403 Number of Cholesky vectors: 13 MP2 energy in ED -0.201108227764 Number of occupied LNOs: 26 (89.66%) Number of virtual LNOs: 156 (11.12%) Number of Cholesky vectors: 12 Number of NAFs: 240 (3.22%) MP2 energy in LIS -0.200158720812 Correction for LNO cutoff [au]: -0.000949506953 Energy contribution [au]: -0.120473646230 CPU time [min]: 4877.919 Wall time [min]: 869.890 MO: 131 Number of atoms in domain: 93 Number of atomic orbitals: 3158 Number of fitting functions: 7198 Number of occupied orbitals: 24 Number of virtual orbitals: 1188 Number of Cholesky vectors: 14 MP2 energy in ED -0.163624563643 Number of occupied LNOs: 22 (91.67%) Number of virtual LNOs: 132 (11.11%) Number of Cholesky vectors: 12 Number of NAFs: 207 (2.88%) MP2 energy in LIS -0.162936821571 Correction for LNO cutoff [au]: -0.000687742072 Energy contribution [au]: -0.108112604954 CPU time [min]: 4887.506 Wall time [min]: 871.576 MO: 132 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 22 Number of virtual orbitals: 848 Number of Cholesky vectors: 13 MP2 energy in ED -0.152515603557 Number of occupied LNOs: 20 (90.91%) Number of virtual LNOs: 138 (16.27%) Number of Cholesky vectors: 11 Number of NAFs: 219 (3.27%) MP2 energy in LIS -0.151719384537 Correction for LNO cutoff [au]: -0.000796219021 Energy contribution [au]: -0.099642365173 CPU time [min]: 4893.597 Wall time [min]: 872.778 MO: 133 Number of atoms in domain: 81 Number of atomic orbitals: 2926 Number of fitting functions: 6686 Number of occupied orbitals: 21 Number of virtual orbitals: 677 Number of Cholesky vectors: 12 MP2 energy in ED -0.152088192398 Number of occupied LNOs: 19 (90.48%) Number of virtual LNOs: 135 (19.94%) Number of Cholesky vectors: 11 Number of NAFs: 214 (3.20%) MP2 energy in LIS -0.151312263687 Correction for LNO cutoff [au]: -0.000775928711 Energy contribution [au]: -0.099422183426 CPU time [min]: 4898.937 Wall time [min]: 873.878 MO: 134 Number of atoms in domain: 100 Number of atomic orbitals: 3288 Number of fitting functions: 7484 Number of occupied orbitals: 53 Number of virtual orbitals: 1914 Number of Cholesky vectors: 14 MP2 energy in ED -0.193221934717 Number of occupied LNOs: 49 (92.45%) Number of virtual LNOs: 286 (14.94%) Number of Cholesky vectors: 12 Number of NAFs: 458 (6.12%) MP2 energy in LIS -0.191430691921 Correction for LNO cutoff [au]: -0.001791242796 Energy contribution [au]: -0.120167022847 CPU time [min]: 4962.260 Wall time [min]: 882.940 MO: 135 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 27 Number of virtual orbitals: 1118 Number of Cholesky vectors: 13 MP2 energy in ED -0.207406949193 Number of occupied LNOs: 23 (85.19%) Number of virtual LNOs: 146 (13.06%) Number of Cholesky vectors: 12 Number of NAFs: 229 (3.22%) MP2 energy in LIS -0.206502139078 Correction for LNO cutoff [au]: -0.000904810115 Energy contribution [au]: -0.122485469684 CPU time [min]: 4971.656 Wall time [min]: 884.689 MO: 136 Number of atoms in domain: 93 Number of atomic orbitals: 3190 Number of fitting functions: 7274 Number of occupied orbitals: 37 Number of virtual orbitals: 1443 Number of Cholesky vectors: 14 MP2 energy in ED -0.186295294032 Number of occupied LNOs: 34 (91.89%) Number of virtual LNOs: 230 (15.94%) Number of Cholesky vectors: 12 Number of NAFs: 348 (4.78%) MP2 energy in LIS -0.184944382188 Correction for LNO cutoff [au]: -0.001350911843 Energy contribution [au]: -0.117924484794 CPU time [min]: 4993.236 Wall time [min]: 888.152 MO: 137 Number of atoms in domain: 94 Number of atomic orbitals: 3204 Number of fitting functions: 7304 Number of occupied orbitals: 43 Number of virtual orbitals: 1445 Number of Cholesky vectors: 13 MP2 energy in ED -0.199175471960 Number of occupied LNOs: 40 (93.02%) Number of virtual LNOs: 237 (16.40%) Number of Cholesky vectors: 12 Number of NAFs: 392 (5.37%) MP2 energy in LIS -0.197760375565 Correction for LNO cutoff [au]: -0.001415096394 Energy contribution [au]: -0.123493688329 CPU time [min]: 5020.774 Wall time [min]: 892.466 MO: 138 Number of atoms in domain: 87 Number of atomic orbitals: 3074 Number of fitting functions: 7018 Number of occupied orbitals: 20 Number of virtual orbitals: 668 Number of Cholesky vectors: 12 MP2 energy in ED -0.168219824922 Number of occupied LNOs: 17 (85.00%) Number of virtual LNOs: 129 (19.31%) Number of Cholesky vectors: 11 Number of NAFs: 201 (2.86%) MP2 energy in LIS -0.167384830571 Correction for LNO cutoff [au]: -0.000834994351 Energy contribution [au]: -0.110314366683 CPU time [min]: 5026.439 Wall time [min]: 893.585 MO: 139 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 26 Number of virtual orbitals: 990 Number of Cholesky vectors: 14 MP2 energy in ED -0.154089693621 Number of occupied LNOs: 23 (88.46%) Number of virtual LNOs: 149 (15.05%) Number of Cholesky vectors: 11 Number of NAFs: 245 (3.54%) MP2 energy in LIS -0.153208706032 Correction for LNO cutoff [au]: -0.000880987589 Energy contribution [au]: -0.101237590265 CPU time [min]: 5034.863 Wall time [min]: 895.179 MO: 140 Number of atoms in domain: 89 Number of atomic orbitals: 3102 Number of fitting functions: 7078 Number of occupied orbitals: 23 Number of virtual orbitals: 939 Number of Cholesky vectors: 12 MP2 energy in ED -0.154727599746 Number of occupied LNOs: 20 (86.96%) Number of virtual LNOs: 149 (15.87%) Number of Cholesky vectors: 11 Number of NAFs: 226 (3.19%) MP2 energy in LIS -0.153890707704 Correction for LNO cutoff [au]: -0.000836892042 Energy contribution [au]: -0.101612935103 CPU time [min]: 5042.286 Wall time [min]: 896.583 MO: 141 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 21 Number of virtual orbitals: 862 Number of Cholesky vectors: 12 MP2 energy in ED -0.204769460125 Number of occupied LNOs: 19 (90.48%) Number of virtual LNOs: 132 (15.31%) Number of Cholesky vectors: 11 Number of NAFs: 197 (2.77%) MP2 energy in LIS -0.203927750992 Correction for LNO cutoff [au]: -0.000841709133 Energy contribution [au]: -0.121543525036 CPU time [min]: 5048.979 Wall time [min]: 897.857 MO: 142 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 57 Number of virtual orbitals: 1526 Number of Cholesky vectors: 14 MP2 energy in ED -0.204902624518 Number of occupied LNOs: 51 (89.47%) Number of virtual LNOs: 319 (20.90%) Number of Cholesky vectors: 12 Number of NAFs: 525 (7.25%) MP2 energy in LIS -0.202854521797 Correction for LNO cutoff [au]: -0.002048102721 Energy contribution [au]: -0.128684569539 CPU time [min]: 5120.985 Wall time [min]: 908.068 MO: 143 Number of atoms in domain: 79 Number of atomic orbitals: 2930 Number of fitting functions: 6702 Number of occupied orbitals: 20 Number of virtual orbitals: 852 Number of Cholesky vectors: 13 MP2 energy in ED -0.152278946164 Number of occupied LNOs: 19 (95.00%) Number of virtual LNOs: 134 (15.73%) Number of Cholesky vectors: 11 Number of NAFs: 207 (3.09%) MP2 energy in LIS -0.151510523226 Correction for LNO cutoff [au]: -0.000768422938 Energy contribution [au]: -0.100510493317 CPU time [min]: 5126.913 Wall time [min]: 909.215 MO: 144 Number of atoms in domain: 90 Number of atomic orbitals: 3116 Number of fitting functions: 7108 Number of occupied orbitals: 21 Number of virtual orbitals: 894 Number of Cholesky vectors: 12 MP2 energy in ED -0.163618592455 Number of occupied LNOs: 20 (95.24%) Number of virtual LNOs: 129 (14.43%) Number of Cholesky vectors: 11 Number of NAFs: 194 (2.73%) MP2 energy in LIS -0.162836775740 Correction for LNO cutoff [au]: -0.000781816715 Energy contribution [au]: -0.107197288527 CPU time [min]: 5133.770 Wall time [min]: 910.511 MO: 145 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 30 Number of virtual orbitals: 1188 Number of Cholesky vectors: 14 MP2 energy in ED -0.184235249327 Number of occupied LNOs: 28 (93.33%) Number of virtual LNOs: 205 (17.26%) Number of Cholesky vectors: 12 Number of NAFs: 304 (4.40%) MP2 energy in LIS -0.183051632946 Correction for LNO cutoff [au]: -0.001183616381 Energy contribution [au]: -0.116390808849 CPU time [min]: 5145.861 Wall time [min]: 912.634 MO: 146 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 35 Number of virtual orbitals: 1358 Number of Cholesky vectors: 13 MP2 energy in ED -0.161370952775 Number of occupied LNOs: 30 (85.71%) Number of virtual LNOs: 175 (12.89%) Number of Cholesky vectors: 12 Number of NAFs: 286 (3.95%) MP2 energy in LIS -0.160238374719 Correction for LNO cutoff [au]: -0.001132578056 Energy contribution [au]: -0.108600336057 CPU time [min]: 5161.077 Wall time [min]: 915.254 MO: 147 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 57 Number of virtual orbitals: 1513 Number of Cholesky vectors: 14 MP2 energy in ED -0.195798760468 Number of occupied LNOs: 52 (91.23%) Number of virtual LNOs: 308 (20.36%) Number of Cholesky vectors: 12 Number of NAFs: 519 (7.16%) MP2 energy in LIS -0.193878980921 Correction for LNO cutoff [au]: -0.001919779547 Energy contribution [au]: -0.123763918398 CPU time [min]: 5230.675 Wall time [min]: 925.156 MO: 148 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 24 Number of virtual orbitals: 1170 Number of Cholesky vectors: 13 MP2 energy in ED -0.186246065166 Number of occupied LNOs: 24 (100.00%) Number of virtual LNOs: 201 (17.18%) Number of Cholesky vectors: 12 Number of NAFs: 282 (4.08%) MP2 energy in LIS -0.185126026601 Correction for LNO cutoff [au]: -0.001120038565 Energy contribution [au]: -0.117811161638 CPU time [min]: 5240.318 Wall time [min]: 926.860 MO: 149 Number of atoms in domain: 82 Number of atomic orbitals: 2940 Number of fitting functions: 6716 Number of occupied orbitals: 22 Number of virtual orbitals: 722 Number of Cholesky vectors: 12 MP2 energy in ED -0.181516038029 Number of occupied LNOs: 22 (100.00%) Number of virtual LNOs: 180 (24.93%) Number of Cholesky vectors: 11 Number of NAFs: 258 (3.84%) MP2 energy in LIS -0.180454848755 Correction for LNO cutoff [au]: -0.001061189274 Energy contribution [au]: -0.115273777946 CPU time [min]: 5246.536 Wall time [min]: 928.095 MO: 150 Number of atoms in domain: 92 Number of atomic orbitals: 3144 Number of fitting functions: 7168 Number of occupied orbitals: 27 Number of virtual orbitals: 1194 Number of Cholesky vectors: 14 MP2 energy in ED -0.185366648167 Number of occupied LNOs: 25 (92.59%) Number of virtual LNOs: 206 (17.25%) Number of Cholesky vectors: 11 Number of NAFs: 294 (4.10%) MP2 energy in LIS -0.184162784421 Correction for LNO cutoff [au]: -0.001203863746 Energy contribution [au]: -0.118218370469 CPU time [min]: 5258.447 Wall time [min]: 930.137 MO: 151 Number of atoms in domain: 86 Number of atomic orbitals: 3028 Number of fitting functions: 6912 Number of occupied orbitals: 32 Number of virtual orbitals: 1274 Number of Cholesky vectors: 14 MP2 energy in ED -0.188909360664 Number of occupied LNOs: 29 (90.62%) Number of virtual LNOs: 223 (17.50%) Number of Cholesky vectors: 13 Number of NAFs: 322 (4.66%) MP2 energy in LIS -0.187619243331 Correction for LNO cutoff [au]: -0.001290117333 Energy contribution [au]: -0.119781882934 CPU time [min]: 5272.964 Wall time [min]: 932.625 MO: 152 Number of atoms in domain: 91 Number of atomic orbitals: 3162 Number of fitting functions: 7214 Number of occupied orbitals: 34 Number of virtual orbitals: 1260 Number of Cholesky vectors: 14 MP2 energy in ED -0.191240072344 Number of occupied LNOs: 32 (94.12%) Number of virtual LNOs: 227 (18.02%) Number of Cholesky vectors: 12 Number of NAFs: 346 (4.80%) MP2 energy in LIS -0.189926847651 Correction for LNO cutoff [au]: -0.001313224693 Energy contribution [au]: -0.119981574142 CPU time [min]: 5290.161 Wall time [min]: 935.475 MO: 153 Number of atoms in domain: 92 Number of atomic orbitals: 3176 Number of fitting functions: 7244 Number of occupied orbitals: 40 Number of virtual orbitals: 1431 Number of Cholesky vectors: 13 MP2 energy in ED -0.159056330564 Number of occupied LNOs: 32 (80.00%) Number of virtual LNOs: 178 (12.44%) Number of Cholesky vectors: 12 Number of NAFs: 308 (4.25%) MP2 energy in LIS -0.157911585397 Correction for LNO cutoff [au]: -0.001144745167 Energy contribution [au]: -0.105637497303 CPU time [min]: 5308.275 Wall time [min]: 938.595 MO: 154 Number of atoms in domain: 91 Number of atomic orbitals: 3130 Number of fitting functions: 7138 Number of occupied orbitals: 49 Number of virtual orbitals: 1584 Number of Cholesky vectors: 15 MP2 energy in ED -0.198674037163 Number of occupied LNOs: 46 (93.88%) Number of virtual LNOs: 303 (19.13%) Number of Cholesky vectors: 13 Number of NAFs: 478 (6.70%) MP2 energy in LIS -0.196842765094 Correction for LNO cutoff [au]: -0.001831272069 Energy contribution [au]: -0.125636493521 CPU time [min]: 5361.893 Wall time [min]: 946.325 MO: 155 Number of atoms in domain: 91 Number of atomic orbitals: 3162 Number of fitting functions: 7214 Number of occupied orbitals: 38 Number of virtual orbitals: 1385 Number of Cholesky vectors: 13 MP2 energy in ED -0.199160841599 Number of occupied LNOs: 35 (92.11%) Number of virtual LNOs: 226 (16.32%) Number of Cholesky vectors: 12 Number of NAFs: 368 (5.10%) MP2 energy in LIS -0.197785864559 Correction for LNO cutoff [au]: -0.001374977040 Energy contribution [au]: -0.123528523459 CPU time [min]: 5382.614 Wall time [min]: 949.691 MO: 156 Number of atoms in domain: 91 Number of atomic orbitals: 3130 Number of fitting functions: 7138 Number of occupied orbitals: 25 Number of virtual orbitals: 1149 Number of Cholesky vectors: 14 MP2 energy in ED -0.187413733965 Number of occupied LNOs: 24 (96.00%) Number of virtual LNOs: 204 (17.75%) Number of Cholesky vectors: 11 Number of NAFs: 286 (4.01%) MP2 energy in LIS -0.186251157559 Correction for LNO cutoff [au]: -0.001162576405 Energy contribution [au]: -0.119347278298 CPU time [min]: 5393.257 Wall time [min]: 951.522 MO: 157 Number of atoms in domain: 90 Number of atomic orbitals: 3148 Number of fitting functions: 7184 Number of occupied orbitals: 36 Number of virtual orbitals: 1203 Number of Cholesky vectors: 13 MP2 energy in ED -0.199223193438 Number of occupied LNOs: 33 (91.67%) Number of virtual LNOs: 204 (16.96%) Number of Cholesky vectors: 12 Number of NAFs: 341 (4.75%) MP2 energy in LIS -0.197960653048 Correction for LNO cutoff [au]: -0.001262540390 Energy contribution [au]: -0.121536596461 CPU time [min]: 5409.156 Wall time [min]: 954.256 MO: 158 Number of atoms in domain: 100 Number of atomic orbitals: 3288 Number of fitting functions: 7484 Number of occupied orbitals: 60 Number of virtual orbitals: 2061 Number of Cholesky vectors: 14 MP2 energy in ED -0.214043693296 Number of occupied LNOs: 56 (93.33%) Number of virtual LNOs: 332 (16.11%) Number of Cholesky vectors: 12 Number of NAFs: 531 (7.10%) MP2 energy in LIS -0.211988618256 Correction for LNO cutoff [au]: -0.002055075039 Fatal error in drpa. Program will stop. ************************ 2017-06-10 06:19:02 ************************* Error at the termination of mrcc. **********************************************************************