Gaussian 16 GINC-C10-30 BASTIABS Molecule Name ES64L-G16RevC.01 26-Nov-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 5 5 (5D, 7F) def2SVP UTPSSh def2SVP FOpt #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 12.0107 0 1 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/bastiabs/ch4/Gau-94081.inp" -scrdir="/cluster/work/users/bastiabs/ch4/" LindaWorkers=c10-30-ib NProcShared=20 mem=25GB chk=ch4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(cpcm, 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2101,71=1,72=7,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4//1 5/5=2,7=128,8=3,13=1,38=5,53=7/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=7,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=128,8=3,13=1,38=5,53=7/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Molecule Name 1 2 3 4 5 12 1 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.0995 1.0995 1.0995 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4711 109.4717 109.4717 109.4711 109.4711 109.4707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 5 5 5 3 3 4 4 -120.0 120.0 -120.0005 119.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 5 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 553 LenC2= 172 LenP2D= 539. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 34 RedAO= T EigKep= 1.43D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 Berny optimization. local minimum Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.05082 0.05715 0.08641 0.16000 0.16000 0.33734 0.33734 0.33734 0.33734 Linear search 1 2 0.00008390 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.07781 2.07781 2.07781 2.07781 1.91063 1.91064 1.91064 1.91063 1.91063 1.91062 -2.09440 2.09439 -2.09440 2.09439 -0.00005 -0.00005 -0.00005 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00015 -0.00016 -0.00016 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00016 -0.00015 -0.00016 -0.00016 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 2.07765 2.07765 2.07765 2.07765 1.91063 1.91065 1.91065 1.91063 1.91063 1.91062 -2.09439 2.09439 -2.09441 2.09438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000028 0.000156 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.661971e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.0995 1.0995 1.0995 1.0995 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4711 109.4717 109.4717 109.4711 109.4711 109.4707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 2 2 2 1 1 1 4 5 5 3 3 4 -120.0 120.0 -120.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0001224419 C-PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0 0 0 0 0 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.099529 0.000000 1.099528 1.795521 0.000000 1.099530 1.795529 1.795523 0.000000 1.099529 1.795529 1.795521 1.795519 0.000000 155.5435758 155.5423877 155.5423148 0 0 0 0 0 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.099529 0.000000 1.099528 1.795521 0.000000 1.099530 1.795529 1.795523 0.000000 1.099529 1.795529 1.795521 1.795519 0.000000 155.5435758 155.5423877 155.5423148 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= 35 35 35 35 35 MxSgAt= 5 MxSgA2= 5. 1 open 1 1 1 -40.4138280493961 -40.4491884033024 -0.035360353906 -40.4918902577945 -0.042701854492 -40.4919077461686 -0.000017488374 -40.4919078751713 -0.000000129003 -40.4919078752338 -0.000000000063 -40.4919078752343 -0.000000000001 -40.4919078752 7 0.0000 3.987467452276e+01 -1.194173092156e+02 2.573189924844e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3355084819 LenY= 3355083153 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. 0.0000 1 2 3 4 5 C H H H H 13 1 1 1 1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT56.900S 2021-11-26T11:03:10.000 0.07620 0.14552 0.14552 0.14552 0.42434 0.42434 0.42434 0.65530 0.68356 0.68356 0.68356 0.79012 1.10173 1.10173 1.54835 1.54836 1.54836 1.77820 1.77820 1.77821 2.14543 2.14543 2.14544 2.53277 2.53277 2.60788 2.92871 2.92872 2.92872 -10.11588 -0.66399 -0.37200 -0.37200 -0.37200 0.07620 0.14552 0.14552 0.14552 0.42434 0.42434 0.42434 0.65530 0.68356 0.68356 0.68356 0.79012 1.10173 1.10173 1.54835 1.54836 1.54836 1.77820 1.77820 1.77821 2.14543 2.14543 2.14544 2.53277 2.53277 2.60788 2.92871 2.92872 2.92872 -4.18803171e-06 1.03445475e-05 6.50140382e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -8.2726 -8.2726 -8.2726 0.0001 -0.0001 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0001 0.0001 -56.8326 26.5765 -97.9151 -19.5341 8.8684 -32.5021 -19.4528 9.5014 -32.6860 -0.0626 -275.3469 -72.3165 -787.9293 60.8349 -223.1807 63.1380 105.0384 -230.3382 112.3726 -60.8684 -178.7833 -145.0630 34.6006 -77.0423 21.5423 0 -40.4919079 0. 0. 0. 1.277E-9 2.735E-5 -0.0000159,-0.0000151,0.000031,0.0000708,-0.0000415,0.0000729 Unknown -0.0000042 0.0000103 0.0000007 0.000001366 -0.000001750 -0.000001715 0.000021077 0.000048626 0.000004288 0.000019453 -0.000024302 -0.000041512 -0.000053303 0.000004698 -0.000005004 0.000011407 -0.000027272 0.000043943 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; Gaussian 16 GINC-C10-30 BASTIABS Molecule Name ES64L-G16RevC.01 26-Nov-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh def2SVP Freq #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read 0 0 0 0 0 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; NProcShared=20 LindaWorkers=c10-30-ib mem=25GB chk=ch4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(cpcm 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,71=2,72=7,74=-35,116=2,124=31,140=1,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=7,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 Molecule Name Redundant internal coordinates found in file. (old form). 1 2 3 4 5 12 1 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.0995 1.0995 1.0995 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4711 109.4717 109.4717 109.4711 109.4711 109.4707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 5 5 5 3 3 4 4 -120.0 120.0 -120.0005 119.9995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.03719 0.04191 0.06369 0.12901 0.12951 0.34540 0.34541 0.34564 0.34789 Angle between quadratic step and forces= 3.10 degrees. 1 2 0.00008137 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.07781 2.07781 2.07781 2.07781 1.91063 1.91064 1.91064 1.91063 1.91063 1.91062 -2.09440 2.09439 -2.09440 2.09439 -0.00005 -0.00005 -0.00005 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00015 -0.00015 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00015 -0.00015 -0.00015 -0.00015 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 2.07766 2.07766 2.07766 2.07766 1.91063 1.91065 1.91065 1.91063 1.91063 1.91062 -2.09439 2.09439 -2.09442 2.09438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000028 0.000151 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.611705e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.0995 1.0995 1.0995 1.0995 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4711 109.4717 109.4717 109.4711 109.4711 109.4707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 2 2 2 1 1 1 4 5 5 3 3 4 -120.0 120.0 -120.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 5 5 5 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0001224419 C-PCM UFF Total charges None Matrix inversion Chloroform 4.711300 2.090627 0.000000 1.099529 0.000000 1.099528 1.795521 0.000000 1.099530 1.795529 1.795523 0.000000 1.099529 1.795529 1.795521 1.795519 0.000000 155.5435758 155.5423877 155.5423148 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 553 LenC2= 172 LenP2D= 539. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 34 RedAO= T EigKep= 1.43D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 35 35 35 35 35 MxSgAt= 5 MxSgA2= 5. 1 open 1 1 1 -40.4919078752344 -40.4919078752 1 -0.0000 3.987467457971e+01 -1.194173094332e+02 2.573189940904e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3355084819 LenY= 3355083153 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. -0.0000 Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. 1449 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=17585028. 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 1.61D-15 5.56D-09 XBig12= 1.36D+01 1.24D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.61D-15 5.56D-09 XBig12= 2.27D-01 1.39D-01. 15 vectors produced by pass 2 Test12= 1.61D-15 5.56D-09 XBig12= 1.39D-03 1.19D-02. 15 vectors produced by pass 3 Test12= 1.61D-15 5.56D-09 XBig12= 3.15D-07 1.80D-04. 9 vectors produced by pass 4 Test12= 1.61D-15 5.56D-09 XBig12= 1.17D-10 3.78D-06. 4 vectors produced by pass 5 Test12= 1.61D-15 5.56D-09 XBig12= 2.90D-14 4.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 73 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 14.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 14.699 -0.001 14.699 0.000 0.000 14.700 15.973 0.000 15.973 -0.000 -0.000 15.973 1 2 3 4 5 C H H H H 13 1 1 1 1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT100.200S 2021-11-26T11:03:24.000 0.07620 0.14552 0.14552 0.14552 0.42434 0.42434 0.42434 0.65530 0.68356 0.68356 0.68356 0.79012 1.10173 1.10173 1.54835 1.54836 1.54836 1.77820 1.77820 1.77821 2.14543 2.14543 2.14544 2.53277 2.53277 2.60788 2.92871 2.92872 2.92872 -10.11588 -0.66399 -0.37200 -0.37200 -0.37200 0.07620 0.14552 0.14552 0.14552 0.42434 0.42434 0.42434 0.65530 0.68356 0.68356 0.68356 0.79012 1.10173 1.10173 1.54835 1.54836 1.54836 1.77820 1.77820 1.77821 2.14543 2.14543 2.14544 2.53277 2.53277 2.60788 2.92871 2.92872 2.92872 -4.17602492e-06 1.03350717e-05 6.32747941e-07 1.46990367e+01 -5.75465023e-04 1.46992058e+01 4.44513061e-04 2.80592341e-04 1.46999238e+01 -0.0014 -0.0009 -0.0004 22.7605 25.7849 28.6830 1327.7623 1327.8207 1327.8730 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 1327.7623 1327.8207 1327.8730 1543.0426 1543.1076 3020.1979 3155.7711 3155.7973 3155.8226 1.1778 1.1778 1.1778 1.0078 1.0078 1.0078 1.1027 1.1027 1.1027 1.2234 1.2235 1.2236 1.4138 1.4139 5.4163 6.4702 6.4703 6.4704 13.6839 13.7137 13.6867 0.0000 0.0000 0.0000 25.8926 25.8856 25.8762 -0.12 -0.02 0.03 0.44 -0.24 -0.15 0.46 0.24 0.13 -0.06 0.14 -0.19 0.59 0.06 -0.10 -0.01 -0.07 -0.10 -0.12 -0.04 0.46 0.29 0.06 -0.01 -0.02 0.36 0.48 0.00 0.49 0.26 0.03 -0.10 0.07 -0.31 0.10 -0.36 -0.13 0.47 -0.35 0.11 0.46 -0.31 -0.00 0.15 0.20 -0.00 -0.00 -0.00 -0.26 0.14 -0.40 0.44 -0.05 0.23 -0.01 0.32 0.38 -0.17 -0.42 -0.22 0.00 0.00 0.00 -0.37 0.15 0.30 -0.15 -0.44 0.20 0.06 0.38 -0.32 0.46 -0.10 -0.18 0.00 -0.00 -0.00 -0.21 -0.45 -0.03 -0.18 0.24 0.40 0.50 -0.04 0.05 -0.11 0.26 -0.42 0.02 -0.03 -0.09 0.08 0.17 -0.00 -0.31 0.40 0.66 -0.16 0.01 -0.03 0.11 -0.26 0.39 -0.00 -0.09 0.03 0.31 0.68 0.05 -0.07 0.07 0.15 -0.06 -0.01 -0.00 -0.14 0.31 -0.53 -0.09 -0.00 -0.02 0.15 0.35 0.02 0.03 -0.06 -0.10 0.84 -0.08 0.08 0.06 -0.18 0.28 6 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 1 1 1 1 12.00000 1.00783 1.00783 1.00783 1.00783 16.03130 11.60280 11.60289 11.60290 0.66007 -0.61478 0.43169 0.65312 0.75357 0.07454 -0.37114 0.23275 0.89894 asymmetric 1 7.46491 7.46486 7.46485 155.54358 155.54239 155.54231 116978.0 1910.35 1910.44 1910.51 2220.09 2220.19 4345.39 4540.45 4540.49 4540.52 0.044555 0.047425 0.048370 0.024868 -40.447353 -40.444483 -40.443538 -40.467040 29.760 6.496 49.463 0.000 0.000 0.000 0.889 2.981 34.261 0.889 2.981 15.110 27.982 0.534 0.093 0.364416e-11 -11.438403 -26.337896 0.113569e+10 9.055258 20.850502 0.322847e-20 -20.491003 -47.182278 0.100614e+01 0.002658 0.006119 0.100000e+01 0.000000 0.000000 0.252294e+07 6.401907 14.740936 0.447397e+03 2.650693 6.103447 Molecule Name ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -8.2726 -8.2726 -8.2726 0.0001 -0.0001 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0001 0.0001 -56.8326 26.5765 -97.9151 -19.5341 8.8684 -32.5021 -19.4528 9.5014 -32.6860 -0.0626 -275.3469 -72.3165 -787.9293 60.8349 -223.1807 63.1380 105.0384 -230.3382 112.3726 -60.8684 -178.7833 -145.0630 34.6006 -77.0423 21.5423 0 -40.4919079 0. 0. 0. 3.908E-10 2.735E-5 0.0445546 0.0474253 -40.4444825 -40.4435384 -40.46704 -0.0000157,-0.000015,0.0000307,0.0000707,-0.0000415,0.0000728 Unknown -0.0000042 0.0000103 0.0000006 0.0099951 0.0000891 -0.000097 -0.000007 0.0100166 -0.0000463 -0.0001111 -0.0002306 0.0100593 0.0324091 -0.0805883 -0.0051724 -0.0804634 -0.1081061 -0.0113965 -0.0051112 -0.0112264 0.0682456 0.0399603 0.0379766 0.0627118 0.037961 0.0189707 -0.0822708 0.0626633 -0.0822379 -0.0666007 -0.1418646 0.019126 -0.0199033 0.0190849 0.0672966 0.0018062 -0.019872 0.0018111 0.0671211 0.0595001 0.0233967 -0.0375391 0.0234244 0.0118221 0.0919074 -0.037569 0.0918838 -0.0788252 14.6990367|-0.0005755|14.6992058|0.0004445|0.0002806|14.6999238 0.000001367 -0.000001751 -0.000001717 0.000021077 0.000048624 0.000004287 0.000019452 -0.000024300 -0.000041508 -0.000053302 0.000004698 -0.000005004 0.000011406 -0.000027271 0.000043942 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh def2SVP Stability #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solvent=chloroform) geom=check guess=read stable=opt empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 0 0 0 0 0 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; NProcShared=20 LindaWorkers=c10-30-ib mem=25GB chk=ch4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solv 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,72=7,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=7/2,8 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,7=128,8=3,17=40,38=6,53=7/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Molecule Name Redundant internal coordinates found in file. (old form). 1 2 3 4 5 12 1 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 5 5 5 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0001224419 C-PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.000000 1.099529 0.000000 1.099528 1.795521 0.000000 1.099530 1.795529 1.795523 0.000000 1.099529 1.795529 1.795521 1.795519 0.000000 155.5435758 155.5423877 155.5423148 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 553 LenC2= 172 LenP2D= 539. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 34 RedAO= T EigKep= 1.43D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 35 35 35 35 35 MxSgAt= 5 MxSgA2= 5. 0.07620 0.14552 0.14552 0.14552 0.42434 0.42434 0.42434 0.65530 0.68356 0.68356 0.68356 0.79012 1.10173 1.10173 1.54835 1.54836 1.54836 1.77820 1.77820 1.77821 2.14543 2.14543 2.14544 2.53277 2.53277 2.60788 2.92871 2.92872 2.92872 -10.11588 -0.66399 -0.37200 -0.37200 -0.37200 0.07620 0.14552 0.14552 0.14552 0.42434 0.42434 0.42434 0.65530 0.68356 0.68356 0.68356 0.79012 1.10173 1.10173 1.54835 1.54836 1.54836 1.77820 1.77820 1.77821 2.14543 2.14543 2.14544 2.53277 2.53277 2.60788 2.92871 2.92872 2.92872 -0.0000 0.0000 0.0000 0.0000 -8.2726 -8.2726 -8.2726 0.0001 -0.0001 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0001 0.0001 -56.8326 26.5765 -97.9151 -19.5341 8.8684 -32.5021 -19.4528 9.5014 -32.6860 -0.0626 -275.3469 -72.3165 -787.9293 60.8349 -223.1807 63.1380 105.0384 -230.3382 112.3726 -60.8684 -178.7833 -145.0630 34.6006 -77.0423 21.5423 1 open 1 1 1 -40.4919078752343 -40.4919078752 1 -0.0000 3.987467451805e+01 -1.194173094467e+02 2.573189948420e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3355084819 LenY= 3355083153 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. -0.0000 1 2 3 4 5 C H H H H 13 1 1 1 1 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 1 2 3 4 5 C H H H H 13 1 1 1 1 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 PT73.700S 2021-11-26T11:03:35.000 0.07620 0.14552 0.14552 0.14552 0.42434 0.42434 0.42434 0.65530 0.68356 0.68356 0.68356 0.79012 1.10173 1.10173 1.54835 1.54836 1.54836 1.77820 1.77820 1.77821 2.14543 2.14543 2.14544 2.53277 2.53277 2.60788 2.92871 2.92872 2.92872 -10.11588 -0.66399 -0.37200 -0.37200 -0.37200 0.07620 0.14552 0.14552 0.14552 0.42434 0.42434 0.42434 0.65530 0.68356 0.68356 0.68356 0.79012 1.10173 1.10173 1.54835 1.54836 1.54836 1.77820 1.77820 1.77821 2.14543 2.14543 2.14544 2.53277 2.53277 2.60788 2.92871 2.92872 2.92872 -0.0000 0.0000 0.0000 0.0000 -8.2726 -8.2726 -8.2726 0.0001 -0.0001 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0001 0.0001 -56.8326 26.5765 -97.9151 -19.5341 8.8684 -32.5021 -19.4528 9.5014 -32.6860 -0.0626 -275.3469 -72.3165 -787.9293 60.8349 -223.1807 63.1380 105.0384 -230.3382 112.3726 -60.8684 -178.7833 -145.0630 34.6006 -77.0423 21.5423 GINC-C10-30 BASTIABS 2021-11-26T00:00:00.000 0 Molecule Name 0 1 Version=ES64L-G16RevC.01 HF=-40.4919079 S2=0. S2-1=0. S2A=0. RMSD=3.885e-10 Dipole=-0.0000042,0.0000103,0.0000006 Quadrupole=-0.0000158,-0.000015,0.0000308,0.0000707,-0.0000415,0.0000728 PG=Unknown 0 2.316537 -1.086613 3.943212 0 1.862427 -2.085913 3.878808 0 1.912524 -0.556095 4.817447 0 3.406782 -1.185398 4.046038 0 2.084419 -0.519033 3.030557 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh def2TZVP SP #p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solvent=chloroform) geom=check guess=read empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 0 0 0 0 0 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; NProcShared=20 LindaWorkers=c10-30-ib mem=25GB chk=ch4.chk #p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,sol 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2101,72=7,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=7/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Molecule Name Redundant internal coordinates found in file. (old form). 1 2 3 4 5 12 1 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 5 5 5 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0001224419 C-PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.000000 1.099529 0.000000 1.099528 1.795521 0.000000 1.099530 1.795529 1.795523 0.000000 1.099529 1.795529 1.795521 1.795519 0.000000 155.5435758 155.5423877 155.5423148 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 378 NPrTT= 1024 LenC2= 379 LenP2D= 994. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 55 RedAO= T EigKep= 1.51D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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= 60 60 60 60 60 MxSgAt= 5 MxSgA2= 5. 1 open 1 1 1 -40.5189210888250 -40.5279025270203 -0.008981438195 -40.5370876403366 -0.009185113316 -40.5371085697102 -0.000020929374 -40.5371120405919 -0.000003470882 -40.5371120425586 -0.000000001967 -40.5371120425718 -0.000000000013 -40.5371120426 7 0.0000 4.023898782183e+01 -1.198694987911e+02 2.577457135751e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3353060924 LenY= 3353056883 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. 0.0000 1 2 3 4 5 C H H H H 13 1 1 1 1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 PT47.500S 2021-11-26T11:03:42.000 0.05306 0.12614 0.12614 0.12614 0.20182 0.20182 0.20182 0.39668 0.46510 0.46510 0.46510 0.51570 0.59009 0.59009 0.92909 0.92909 0.92909 1.48847 1.48847 1.48848 1.49045 1.53981 1.53981 1.53981 1.99824 2.00578 2.00578 2.00579 2.27990 2.27991 2.27991 2.43143 2.43144 2.58786 2.58787 2.58787 2.97458 2.97458 3.01957 3.38903 3.38904 3.38904 3.52997 3.52998 3.52998 4.26858 4.26859 4.26859 4.57213 22.19809 -10.09770 -0.67312 -0.37425 -0.37425 -0.37425 0.05306 0.12614 0.12614 0.12614 0.20182 0.20182 0.20182 0.39668 0.46510 0.46510 0.46510 0.51570 0.59009 0.59009 0.92909 0.92909 0.92909 1.48847 1.48847 1.48848 1.49045 1.53981 1.53981 1.53981 1.99824 2.00578 2.00578 2.00579 2.27990 2.27991 2.27991 2.43143 2.43144 2.58786 2.58787 2.58787 2.97458 2.97458 3.01957 3.38903 3.38904 3.38904 3.52997 3.52998 3.52998 4.26858 4.26859 4.26859 4.57213 22.19809 -0.0000 0.0000 -0.0000 0.0000 -8.4060 -8.4060 -8.4060 0.0001 -0.0001 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0001 0.0001 -57.5819 26.9059 -99.5074 -19.9429 8.9809 -32.9961 -19.8397 9.7845 -33.2296 -0.0795 -278.8623 -73.7260 -801.5045 61.4087 -225.8962 64.2908 106.4000 -234.9647 115.7216 -62.4614 -182.0277 -148.0234 34.9395 -78.6584 22.0987 GINC-C10-30 BASTIABS 2021-11-26T00:00:00.000 0 Molecule Name 0 1 Version=ES64L-G16RevC.01 HF=-40.537112 S2=0. S2-1=0. S2A=0. RMSD=1.597e-09 Dipole=-0.0000052,0.0000142,0. Quadrupole=-0.0000134,-0.0000193,0.0000327,0.0000956,-0.0000546,0.0001045 PG=Unknown 0 2.316537 -1.086613 3.943212 0 1.862427 -2.085913 3.878808 0 1.912524 -0.556095 4.817447 0 3.406782 -1.185398 4.046038 0 2.084419 -0.519033 3.030557