Gaussian 16 GINC-BERON216 GRUFOR coments ES64L-G16RevC.02 25-May-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 2 2 8 8 28 (5D, 7F) def2SVP 1 1 1 1 D*H[C*(O.O)] D*H[C*(O.O)] D*H[C*(O.O)] D*H[C*(O.O)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 31.9988 0 1 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1709,.9418,.0707;-2.3325,.9418,.0707; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=O2_S.log chk=O2_S.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 16 16 15.9949146 15.9949146 0 0 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 1 2 1.1616 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 8 1 3 3 1 8 3 3 AG B1G B2G B3G AU B1U B2U B3U 7 1 3 3 1 7 3 3 AG B1G B2G B3G AU B1U B2U B3U 50 30 29.1557691967 1 4.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 326 LenC2= 79 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 28 RedAO= T EigKep= 1.25D-02 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.95703 R1 2.25015 -0.00001 -0.00002 0.00000 -0.00002 2.25013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000015 0.000008 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.114071e-10 Optimization completed. -- Stationary point found. 1 Grimme-D2 -0.0000007811 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1709,.9418,.0707;-2.3325,.9418,.0707; O2 D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5808;0,0,-.5808; 0.0000000 46.8330090 46.8330090 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1589,.9418,.0707;-2.3444,.9418,.0707; O2 D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5928;0,0,-.5928; 0.0000000 44.9594305 44.9594305 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1563,.9418,.0707;-2.347,.9418,.0707; O2 D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5954;0,0,-.5954; 0.0000000 44.5698624 44.5698624 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1563,.9418,.0707;-2.347,.9418,.0707; O2 D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5954;0,0,-.5954; 0.0000000 44.5698624 44.5698624 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 30 30 30 30 30 MxSgAt= 2 MxSgA2= 2. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 326 LenC2= 79 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 28 RedAO= T EigKep= 1.41D-02 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 30 30 30 30 30 MxSgAt= 2 MxSgA2= 2. 1 = 2.55D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|Virtual|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|Leave|Link|401|at|Mon|May|25|09:49:12|2026,|MaxMem=|3145728000|cpu:|3.8|elap:|0.2 1.18329136e-30 -5.21989052e-34 0.00000000e+00 1 2 8 8 0.057500023 -0.000000000 -0.000000000 -0.057500023 0.000000000 0.000000000 0.057500023 0.033197654 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) Closed 1 1 1 -150.093364404747 -150.093387131506 -0.000022726759 -150.093388042659 -0.000000911153 -150.093388211138 -0.000000168478 -150.093388211585 -0.000000000447 -150.093388211586 -0.000000000001 -150.093388212 6 1.494496113532e+02 -4.117879613576e+02 8.380237411549e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145710619 LenY= 3145709278 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT117.600S 2026-05-25T09:49:20.000 -1.57772181e-30 -3.33668551e-34 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|Virtual|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-19.40200|-19.40189|-1.41527|-0.86223|-0.62874|Alpha|occ.|eigenvalues|--|-0.62555|-0.62300|-0.32231|Alpha|virt.|eigenvalues|--|-0.07914|0.38586|0.81634|0.91774|0.93241|Alpha|virt.|eigenvalues|--|0.93355|0.97256|1.04414|1.04925|1.27831|Alpha|virt.|eigenvalues|--|2.16456|2.19483|2.43183|2.43316|2.78370|Alpha|virt.|eigenvalues|--|2.78530|2.98866|3.45659|3.49005|3.92335|Condensed|to|atoms|(all|electrons):|1|2|1|O|7.904831|0.095169|2|O|0.095169|7.904831|Mulliken|charges:|1|1|O|0.000000|2|O|0.000000|Sum|of|Mulliken|charges|=|0.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|O|0.000000|2|O|0.000000|Electronic|spatial|extent|(au):|<R**2>=|41.6253|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|-0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-8.8273|YY=|-10.6044|ZZ=|-10.6316|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.1938|YY=|-0.5833|ZZ=|-0.6105|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|-0.0000|YYY=|-0.0000|ZZZ=|0.0000|XYY=|-0.0000|XXY=|-0.0000|XXZ=|0.0000|XZZ=|-0.0000|YZZ=|-0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-5.4226|YYYY=|-7.1045|ZZZZ=|-26.5096|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-2.0878|XXZZ=|-5.0342|YYZZ=|-6.2969|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-0.0000|N-N=|2.915576841564D+01|E-N=-4.132467598281D+02|KE=|1.495504418190D+02 (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|Virtual|(PIG)|(SGU)|(SGG)|(PIU)|(SGU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(?A)|(?A)|(DLTU)|(DLTU)|(?A)|(PIG)|(PIG)|(SGU)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-19.40545|-19.40528|-1.39039|-0.87131|-0.62473|Alpha|occ.|eigenvalues|--|-0.61380|-0.61251|-0.33286|Alpha|virt.|eigenvalues|--|-0.09028|0.34264|0.81866|0.91964|0.92508|Alpha|virt.|eigenvalues|--|0.93390|0.98774|1.04258|1.04807|1.27015|Alpha|virt.|eigenvalues|--|2.16468|2.19478|2.44978|2.45102|2.76731|Alpha|virt.|eigenvalues|--|2.76889|2.91212|3.40427|3.43752|3.91247|Condensed|to|atoms|(all|electrons):|1|2|1|O|7.892863|0.107137|2|O|0.107137|7.892863|Mulliken|charges:|1|1|O|-0.000000|2|O|-0.000000|Sum|of|Mulliken|charges|=|-0.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|O|-0.000000|2|O|-0.000000|Electronic|spatial|extent|(au):|<R**2>=|42.6470|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|-0.0000|Y=|-0.0000|Z=|-0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-8.8810|YY=|-10.6513|ZZ=|-10.5888|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.1594|YY=|-0.6110|ZZ=|-0.5484|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|-0.0000|YYY=|-0.0000|ZZZ=|0.0000|XYY=|-0.0000|XXY=|-0.0000|XXZ=|0.0000|XZZ=|-0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-5.4851|YYYY=|-7.1528|ZZZZ=|-27.4236|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-2.1063|XXZZ=|-5.1963|YYZZ=|-6.4739|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-0.0000|N-N=|2.844258767733D+01|E-N=-4.117879615821D+02|KE=|1.494496113532D+02 0 -150.0933882 3.49E-9 8.432E-6 -0.4077252,-0.4542317,0.8619568,0.,0.,0. D*H [C*(O1.O1)] 0. 0. 0. -0.000014605 -0.000000000 -0.000000000 0.000014605 0.000000000 0.000000000 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1563,.9418,.0707;-2.347,.9418,.0707; Gaussian 16 GINC-BERON216 GRUFOR coments ES64L-G16RevC.02 1 D*H[C*(O.O)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1563,.9418,.0707;-2.347,.9418,.0707; coments Redundant internal coordinates found in file. (old form). 1 2 16 16 15.9949146 15.9949146 0 0 5.6000000 5.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "O2_S.chk" Berny optimization. R1 1 2 1.1907 calculate|D2E/DX2|analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.93916 R1 2.25015 -0.00001 0.00000 -0.00002 -0.00002 2.25013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000015 0.000008 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.134226e-10 Optimization completed. -- Stationary point found. 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 8 1 3 3 1 8 3 3 AG B1G B2G B3G AU B1U B2U B3U 7 1 3 3 1 7 3 3 AG B1G B2G B3G AU B1U B2U B3U 28 50 30 8 8 28.4425885835 2 2 1 4.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0000009062 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 O2 D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5954;0,0,-.5954; 0.0000000 44.5698624 44.5698624 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 326 LenC2= 79 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 28 RedAO= T EigKep= 1.41D-02 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 30 30 30 30 30 MxSgAt= 2 MxSgA2= 2. 1 (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|Virtual|(PIG)|(SGU)|(SGG)|(PIU)|(SGU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(?A)|(?A)|(DLTU)|(DLTU)|(?A)|(PIG)|(PIG)|(SGU)|Leave|Link|401|at|Mon|May|25|09:49:21|2026,|MaxMem=|3145728000|cpu:|0.2|elap:|0.1 Closed 1 1 1 -150.093388211586 -150.093388212 1 1.494496112800e+02 -4.117879615090e+02 8.380237434004e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145710619 LenY= 3145709278 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 2. Will process 3 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 569 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=20825501. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.67D-15 1.67D-08 XBig12= 6.14D+00 2.17D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.67D-15 1.67D-08 XBig12= 2.43D+00 8.02D-01. 6 vectors produced by pass 2 Test12= 2.67D-15 1.67D-08 XBig12= 4.23D-02 1.05D-01. 6 vectors produced by pass 3 Test12= 2.67D-15 1.67D-08 XBig12= 1.29D-03 1.85D-02. 6 vectors produced by pass 4 Test12= 2.67D-15 1.67D-08 XBig12= 1.28D-05 1.81D-03. 6 vectors produced by pass 5 Test12= 2.67D-15 1.67D-08 XBig12= 2.52D-08 7.01D-05. 5 vectors produced by pass 6 Test12= 2.67D-15 1.67D-08 XBig12= 8.10D-11 3.94D-06. 1 vectors produced by pass 7 Test12= 2.67D-15 1.67D-08 XBig12= 4.37D-13 2.46D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 42 with 6 vectors. FullF1: Do perturbations 1 to 6. Isotropic polarizability for W= 0.000000 6.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 4.099 0.000 3.225 0.000 0.000 12.394 4.446 -0.000 3.056 -0.000 -0.000 16.246 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT82.100S 2026-05-25T09:49:26.000 -3.94430453e-31 5.83208856e-35 -5.83394671e-16 4.09947749e+00 1.75254477e-18 3.22453151e+00 1.37529409e-17 2.53070950e-16 1.23940467e+01 -0.0011 -0.0011 -0.0009 11.8191 16.4233 1761.5589 1 SGG 1761.5589 15.9949 29.2433 0.0000 -0.00 0.00 0.71 0.00 0.00 -0.71 8 8 298.150 1.00000 1 2 8 8 15.99491 15.99491 31.98983 0.00000 40.49241 40.49241 -0.0 1.0 -0.0 0.0 0.0 1.0 1.0 0.0 -0.0 2 2.13902 10536.5 2534.49 0.004013 0.006375 0.007319 -0.014891 -150.089375 -150.087013 -150.086069 -150.108279 4.001 4.997 46.746 0.000 0.000 0.000 0.889 2.981 36.321 0.592 1.987 10.421 2.519 0.029 0.004 0.706875e+07 6.849342 15.771194 0.495736e+09 8.695251 20.021555 0.142620e-01 -1.845820 -4.250158 0.100020e+01 0.000088 0.000203 0.100000e+01 0.000000 0.000000 0.711167e+07 6.851972 15.777248 0.696933e+02 1.843191 4.244104 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|Virtual|(PIG)|(SGU)|(SGG)|(PIU)|(SGU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(?A)|(?A)|(DLTU)|(DLTU)|(?A)|(PIG)|(PIG)|(SGU)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-19.40545|-19.40528|-1.39039|-0.87131|-0.62473|Alpha|occ.|eigenvalues|--|-0.61380|-0.61251|-0.33286|Alpha|virt.|eigenvalues|--|-0.09028|0.34264|0.81866|0.91964|0.92508|Alpha|virt.|eigenvalues|--|0.93390|0.98774|1.04258|1.04807|1.27015|Alpha|virt.|eigenvalues|--|2.16468|2.19478|2.44978|2.45102|2.76731|Alpha|virt.|eigenvalues|--|2.76889|2.91212|3.40427|3.43752|3.91247|Condensed|to|atoms|(all|electrons):|1|2|1|O|7.892863|0.107137|2|O|0.107137|7.892863|Mulliken|charges:|1|1|O|-0.000000|2|O|-0.000000|Sum|of|Mulliken|charges|=|-0.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|O|-0.000000|2|O|-0.000000|APT|charges:|1|1|O|0.000000|2|O|0.000000|Sum|of|APT|charges|=|0.00000|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|O|0.000000|2|O|0.000000|Electronic|spatial|extent|(au):|<R**2>=|42.6470|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|-0.0000|Y=|0.0000|Z=|-0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-8.8810|YY=|-10.6513|ZZ=|-10.5888|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.1594|YY=|-0.6110|ZZ=|-0.5484|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|-0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|-0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|-0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-5.4851|YYYY=|-7.1528|ZZZZ=|-27.4236|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-2.1063|XXZZ=|-5.1963|YYZZ=|-6.4739|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-0.0000|N-N=|2.844258767733D+01|E-N=-4.117879614533D+02|KE=|1.494496112800D+02 0 -150.0933882 9.091E-10 8.427E-6 0.0040131 0.0063752 -150.087013 -150.0860688 -150.1082791 -0.4077251,-0.4542317,0.8619568,0.,0.,0. D*H [C*(O1.O1)] 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 12.3940467|0.|3.2245315|0.|0.|4.0994775 -0.000014596 -0.000000000 0.000000000 0.000014596 0.000000000 -0.000000000 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1563,.9418,.0707;-2.347,.9418,.0707;