Gaussian 09 GINC-KIMIK2028 JGONZALEZ IC EM64L-G09RevD.01 25-Nov-2015 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) RwB97XD 6-311G(d,p) FOpt #p opt freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) 44.0095 0 1 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22093.inp" -scrdir="/scratch/" chk=CO2.chk nprocshared=4 mem=6GB #p opt freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=93,74=-58/1,2,3 4//1 5/5=2,38=5,53=93/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=93,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=93/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 IC 1 2 3 12 16 16 12.0000000 15.9949146 15.9949146 0 0 0 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 1 1 2 3 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 2 1 1 3 3 -2 -3 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 3.00e-01 1.00e-07 1.00e-06 20 100 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 3 3 3 1.00e+00 60 F 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. NBasis= 54 RedAO= T EigKep= 1.00D-02 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.03565 0.03565 0.80209 1.18704 R1 R2 A1 A2 2.18461 2.18461 3.14159 3.14159 0.00006 0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00000 0.00000 2.18466 2.18466 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000044 0.000052 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.226020e-09 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.156 1.156 -DE/DX = 0.0001|-DE/DX = 0.0001 A1 2 1 3 -2 -1 180.0 -DE/DX|=|0.0 1 Grimme-D2 -0.0000774914 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.000000 1.258400 0.000000 1.258400 2.516800 0.000000 0.0000000 9.9762622 9.9762622 -0.67022 -0.60215 -0.57399 -0.57399 -0.45009 -0.45009 0.05508 0.05508 0.10721 0.40324 0.46506 0.46506 0.51606 0.66761 0.79936 0.83936 0.83936 0.91758 0.99980 0.99980 1.28215 1.28217 1.34096 1.39270 1.39270 1.66889 2.41673 2.49219 2.49219 2.83601 2.83602 2.90052 2.90052 3.11338 3.11338 3.11512 3.51459 3.51459 3.67221 3.69985 4.90670 4.90670 4.91925 4.91925 5.39821 5.52425 23.90711 49.93110 49.96152 0.0000 0.0000 0.0000 0.0000 -19.9008 -14.9536 -14.9536 0.0000 0.0000 0.0000 -3.2982 1.6491 1.6491 0.0000 0.0000 0.0000 14.2767 -33.8081 0.0000 3.5759 -14.9977 0.0000 3.5759 -11.2694 0.0000 0.0000 -124.3529 -62.3430 -11.3859 10.7592 0.0000 8.0845 0.0000 0.0000 0.0000 -33.1878 -21.8852 -12.2881 0.0000 0.0000 2.6948 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.000000 1.156045 0.000000 1.156045 2.312090 0.000000 0.0000000 11.8210433 11.8210433 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 57 57 57 57 57 MxSgAt= 3 MxSgA2= 3. 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 3 3 3 1.00e+00 60 F Grimme-D2 -0.0000492533 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 3 3 3 1.00e+00 60 F Grimme-D2 -0.0000487375 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 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. NBasis= 54 RedAO= T EigKep= 8.10D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 57 57 57 57 57 MxSgAt= 3 MxSgA2= 3. 1 Closed 1 1 1 -188.475886480552 -188.512457563505 -0.036571082954 -188.542689586538 -0.030232023033 -188.542604611660 0.000084974878 -188.543085222908 -0.000480611248 -188.543088059903 -0.000002836995 -188.543088165064 -0.000000105161 -188.543088166635 -0.000000001570 -188.543088166648 -0.000000000014 -188.543088166648 0.000000000000 -188.543088167 10 1.873787472187e+02 -5.513952944143e+02 1.216473107259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5712023. IVT= 28987 IEndB= 28987 NGot= 805306368 MDV= 803070672 LenX= 803070672 LenY= 803066982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.60591548e-12 3.55271368e-15 -7.14649452e-16 1 2 3 6 8 8 0.000000000 0.000000000 0.000000000 0.163628443 0.000000000 0.000000000 -0.163628443 0.000000000 0.000000000 0.163628443 0.077135188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -188.578645754103 -188.578651895711 -0.000006141608 -188.578652521590 -0.000000625879 -188.578652596786 -0.000000075196 -188.578652619254 -0.000000022468 -188.578652620226 -0.000000000972 -188.578652620230 -0.000000000004 -188.578652620 7 1.881378080023e+02 -5.615385533387e+02 1.262304509028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5673931. IVT= 28987 IEndB= 28987 NGot= 805306368 MDV= 803070672 LenX= 803070672 LenY= 803066982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT60.600S 2015-11-25T13:57:08.000+01:00 Mulliken charges: 1 1 2 3 C O O 0.583271 -0.291635 -0.291635 0.00000 -0.65262 -0.60869 -0.60740 -0.60740 -0.45416 -0.45416 0.12196 0.12196 0.16287 0.40242 0.45625 0.45625 0.59395 0.73133 0.78319 0.84271 0.84271 1.02129 1.02129 1.12682 1.27312 1.27315 1.35766 1.47881 1.47881 1.64190 2.55223 2.55223 2.73052 2.82901 2.82901 2.94312 2.94312 3.15719 3.15719 3.23504 3.66061 3.69261 3.72170 3.72170 4.94931 4.94931 5.03608 5.03608 5.55075 5.72709 24.51225 49.96005 50.18877 Mulliken charges: 1 1 2 3 C O O 0.557025 -0.278513 -0.278513 0.00000 -8.51940740e-11 3.33599814e-11 -4.20346444e-11 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -19.4339 -14.4613 -14.4613 0.0000 0.0000 0.0000 -3.3151 1.6575 1.6575 0.0000 0.0000 0.0000 13.9417 -32.6951 0.0000 3.4581 -14.6459 0.0000 3.4581 -10.8984 0.0000 0.0000 -108.0755 -59.8893 -10.6098 10.5068 0.0000 7.8184 0.0000 0.0000 0.0000 -29.8777 -18.8403 -11.7498 0.0000 0.0000 2.6061 0 -188.5786526 4.812E-9 2.917E-5 -2.4646922,1.2323461,1.2323461,0.,0.,0. D*H [O(C1),C*(O1.O1)] 0. 0. 0. @ 0.000000000 0.000000000 0.000000000 -0.000061884 0.000000000 0.000000000 0.000061884 0.000000000 0.000000000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; Gaussian 09 GINC-KIMIK2028 JGONZALEZ IC EM64L-G09RevD.01 RwB97XD 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Freq 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; IC Redundant internal coordinates found in file. 1 2 3 12 16 16 12.0000000 15.9949146 15.9949146 0 0 0 -3.6000000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "CO2.chk" Initialization pass. R1 R2 1 1 2 3 1.156 1.156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 2 1 1 3 3 -2 -3 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. 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. 0.16801 0.16801 1.00037 1.19581 R1 R2 A1 A2 2.18461 2.18461 3.14159 3.14159 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 0.00000 2.18466 2.18466 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000044 0.000052 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.202287e-09 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.156 1.156 -DE/DX = 0.0001|-DE/DX = 0.0001 A1 2 1 3 -2 -1 180.0 -DE/DX|=|0.0 1 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 3 3 3 1.00e+00 60 F Grimme-D2 -0.0000487375 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 0.000000 1.156045 0.000000 1.156045 2.312090 0.000000 0.0000000 11.8210433 11.8210433 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. NBasis= 54 RedAO= T EigKep= 8.10D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 57 57 57 57 57 MxSgAt= 3 MxSgA2= 3. 1 Closed 1 1 1 -188.578652620230 -188.578652620 1 1.881378081302e+02 -5.615385540940e+02 1.262304515302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5673931. IVT= 28987 IEndB= 28987 NGot= 805306368 MDV= 803070672 LenX= 803070672 LenY= 803066982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 3. Will process 4 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 18.2460, EpsInf= 1.9011) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. MDV= 805306280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=4789582. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 3.94D-15 8.33D-09 XBig12= 1.25D+01 2.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.94D-15 8.33D-09 XBig12= 3.07D+00 7.33D-01. 9 vectors produced by pass 2 Test12= 3.94D-15 8.33D-09 XBig12= 2.71D-02 7.20D-02. 9 vectors produced by pass 3 Test12= 3.94D-15 8.33D-09 XBig12= 2.15D-04 4.64D-03. 9 vectors produced by pass 4 Test12= 3.94D-15 8.33D-09 XBig12= 9.62D-07 4.13D-04. 9 vectors produced by pass 5 Test12= 3.94D-15 8.33D-09 XBig12= 3.97D-09 2.13D-05. 9 vectors produced by pass 6 Test12= 3.94D-15 8.33D-09 XBig12= 5.75D-11 2.99D-06. 2 vectors produced by pass 7 Test12= 3.94D-15 8.33D-09 XBig12= 3.99D-13 3.40D-07. 1 vectors produced by pass 8 Test12= 3.94D-15 8.33D-09 XBig12= 3.48D-15 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 66 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 13.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 24.857 0.000 8.171 0.000 0.000 8.171 32.120 0.000 7.819 0.000 0.000 7.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT53.300S 2015-11-25T13:57:22.000+01:00 -0.65262 -0.60869 -0.60740 -0.60740 -0.45416 -0.45416 0.12196 0.12196 0.16287 0.40242 0.45625 0.45625 0.59395 0.73133 0.78319 0.84271 0.84271 1.02129 1.02129 1.12682 1.27312 1.27315 1.35766 1.47881 1.47881 1.64190 2.55223 2.55223 2.73052 2.82901 2.82901 2.94312 2.94312 3.15719 3.15719 3.23504 3.66061 3.69261 3.72170 3.72170 4.94931 4.94931 5.03608 5.03608 5.55075 5.72709 24.51225 49.96005 50.18877 Mulliken charges: 1 1 2 3 C O O 0.557025 -0.278513 -0.278513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C O O 0.557025 -0.278513 -0.278513 0.00000 1.68403957e-10 3.33919559e-11 -4.20185488e-11 2.48572549e+01 3.78995860e-11 8.17133174e+00 -2.94650303e-12 5.20514263e-11 8.17133174e+00 -102.1121 -102.1121 -0.0014 -0.0014 -0.0008 652.8534 652.8534 1405.5464 2461.3876 1 2 3 4 A|A|A|A 652.8534 652.8534 1405.5464 2461.3876 12.8774 12.8774 15.9949 12.8774 3.2338 3.2338 18.6175 45.9661 47.3967 47.3967 0.0000 884.8346 6 8 8 0.00 0.87 0.13 0.00 -0.33 -0.05 0.00 -0.33 -0.05 0.00 -0.13 0.87 0.00 0.05 -0.33 0.00 0.05 -0.33 0.00 0.00 0.00 0.71 0.00 0.00 -0.71 0.00 0.00 0.88 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 298.150 1.00000 1 2 3 6 8 8 12.00000 15.99491 15.99491 43.98983 0.00000 152.67191 152.67191 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 2 30939.3 939.31 939.31 2022.27 3541.38 0.011784 0.014418 0.015362 -0.008908 -188.566868 -188.564234 -188.563290 -188.587560 9.048 6.918 51.081 0.000 0.000 0.000 0.889 2.981 37.270 0.592 1.987 13.058 7.566 1.950 0.752 0.125101e+05 4.097262 9.434294 0.329291e+10 9.517580 21.915038 0.415147e-05 -5.381798 -12.392049 0.109275e+01 0.038520 0.088694 0.100000e+01 0.000000 0.000000 0.114679e+08 7.059484 16.255062 0.262771e+03 2.419577 5.571281 IC ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -19.4339 -14.4613 -14.4613 0.0000 0.0000 0.0000 -3.3151 1.6575 1.6575 0.0000 0.0000 0.0000 13.9417 -32.6951 0.0000 3.4581 -14.6459 0.0000 3.4581 -10.8984 0.0000 0.0000 -108.0755 -59.8893 -10.6098 10.5068 0.0000 7.8184 0.0000 0.0000 0.0000 -29.8777 -18.8403 -11.7498 0.0000 0.0000 2.6061 0 -188.5786526 5.812E-10 2.917E-5 0.0117841 0.0144182 D*H [O(C1),C*(O1.O1)] 0. 0. 0. 2.8143354 0. 0. 0. 0.651357 0. 0. 0. 0.651357 -1.4071677 0. 0. 0. -0.3256785 0. 0. 0. -0.3256785 -1.4071677 0. 0. 0. -0.3256785 0. 0. 0. -0.3256785 24.8572549|0.|8.1713317|0.|0.|8.1713317 2.00074788 0. 0.14075496 0. 0. 0.14075496 -1.00037394 0. 0. 1.09809411 0. -0.07037748 0. 0. 0.03203302 0. 0. -0.07037748 0. 0. 0.03203302 -1.00037394 0. 0. -0.09772017 0. 0. 1.09809411 0. -0.07037748 0. 0. 0.03834446 0. 0. 0.03203302 0. 0. -0.07037748 0. 0. 0.03834446 0. 0. 0.03203302 0. 0. 0. 0.00006188 0. 0. -0.00006188 0. 0. 0.000000000 0.000000000 0.000000000 -0.000061882 0.000000000 0.000000000 0.000061882 0.000000000 0.000000000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;;