Gaussian 09 GINC-KIMIK2190 EGARCIAP Opt freq EM64L-G09RevD.01 14-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 6 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm)nosymm empiricaldispersion=gd3 scf=maxcyc=512 28.0101 0 1 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0184,.0014,-.6649;-.992,.0068,-1.0841;.5486,.8915,-1.0355;.5403,-.8929,-1.037;-.1206,.001,.7532;.7721,.0008,1.1315; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-69746.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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 Opt freq 1 2 3 4 5 6 12 1 1 1 16 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 5 2 3 4 5 6 1.0939 1.1003 1.1003 1.4249 0.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 2 2 2 3 3 4 1 1 1 1 1 1 1 5 3 4 5 4 5 5 6 108.1854 108.2086 106.9362 108.3622 112.4883 112.4894 107.371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 2 3 4 1 1 1 5 5 5 6 6 6 -179.7185 -61.0884 61.6223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 0.10000e-02 0.10000e-05 F 6 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 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. NBasis= 38 RedAO= T EigKep= 9.91D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Berny optimization. local minimum Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01313 0.10147 0.10458 0.15147 0.16000 0.16000 0.20815 0.32483 0.33646 0.34790 0.37534 0.53612 -1.30832416e-07 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 2.06716 2.07988 2.07991 2.69122 1.83201 1.88812 1.88821 1.86428 1.89216 1.96414 1.96404 1.87400 -3.13796 -1.06843 1.07564 0.00005 0.00001 0.00001 -0.00010 0.00001 -0.00004 -0.00005 0.00014 -0.00004 -0.00001 0.00000 0.00014 -0.00001 0.00002 -0.00004 0.00001 -0.00004 -0.00004 0.00011 0.00002 0.00001 0.00003 0.00016 -0.00007 -0.00006 -0.00006 0.00000 0.00010 0.00017 -0.00001 0.00010 0.00015 0.00015 -0.00052 -0.00002 -0.00019 -0.00030 0.00044 -0.00016 0.00008 0.00011 0.00081 -0.00107 -0.00098 -0.00104 0.00011 0.00010 0.00011 -0.00041 -0.00001 -0.00019 -0.00027 0.00060 -0.00022 0.00001 0.00005 0.00081 -0.00097 -0.00081 -0.00105 2.06727 2.07998 2.08002 2.69081 1.83200 1.88793 1.88794 1.86488 1.89194 1.96415 1.96409 1.87481 -3.13893 -1.06923 1.07459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000063 0.000784 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.569805e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 5 2 3 4 5 6 1.0939 1.1006 1.1006 1.4241 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 2 2 2 3 3 4 1 1 1 1 1 1 1 5 3 4 5 4 5 5 6 108.1811 108.1865 106.8153 108.4127 112.5367 112.5309 107.3724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 2 3 1 1 5 5 6 6 -179.7918 -61.2163 -DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0011265343 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0184,.0015,-.6649;-.992,.0068,-1.0841;.5486,.8915,-1.0355;.5403,-.8929,-1.037;-.1206,.001,.7532;.7721,.0008,1.1315; 0.000000 1.093946 0.000000 1.100329 1.777295 0.000000 1.100344 1.777567 1.784462 0.000000 1.424915 2.033536 2.107253 2.107278 0.000000 1.948181 2.832232 2.353626 2.356917 0.969575 0.000000 127.0272026 24.6206451 23.7312600 -0.43242 -0.41891 -0.33298 -0.26682 0.08174 0.13470 0.16941 0.17886 0.20613 0.53305 0.57134 0.57575 0.78777 0.85244 0.86656 0.90366 0.95054 0.97154 1.02362 1.11324 1.45998 1.50140 1.58202 1.74135 2.03432 2.11040 2.13018 2.34598 2.39652 2.44164 2.78787 3.69024 4.21575 1.6966 0.0014 -0.8654 1.9045 -11.9023 -13.5374 -12.5303 0.0006 2.2801 -0.0028 0.7543 -0.8808 0.1264 0.0006 2.2801 -0.0028 0.7607 -0.0553 4.3547 0.6000 -0.0083 1.8996 2.3763 -0.0151 0.5240 0.0033 -19.1585 -18.8909 -59.8818 -0.0008 2.7693 0.0027 0.0146 3.6889 0.0095 -6.4930 -12.0169 -13.6832 -0.0042 -0.0848 -0.0002 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0826;.5486,.8921,-1.0362;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1315; 0.000000 1.093895 0.000000 1.100625 1.777445 0.000000 1.100642 1.777518 1.785511 0.000000 1.424131 2.031278 2.107378 2.107322 0.000000 1.947423 2.830415 2.354525 2.356981 0.969456 0.000000 126.9946270 24.6417910 23.7539761 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= 38 38 38 38 38 MxSgAt= 6 MxSgA2= 6. 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= 38 RedAO= T EigKep= 9.89D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 6 MxSgA2= 6. 1 6.67478915e-01 5.44932114e-04 -3.40485085e-01 1 2 3 4 5 6 6 1 1 1 8 1 0.000101636 0.000032544 0.000682297 -0.000021956 -0.000029787 0.000142607 0.000023499 0.000179756 -0.000095512 0.000017436 -0.000182944 -0.000098636 -0.000003938 0.000026557 -0.000588056 -0.000116676 -0.000026127 -0.000042700 0.000682297 0.000229342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -115.719290285046 -115.719290918630 -0.000000633584 -115.719290916464 0.000000002166 -115.719290944406 -0.000000027942 -115.719290944796 -0.000000000390 -115.719290944799 -0.000000000002 -115.719290944799 0.000000000000 -115.719290945 7 1.146901084280e+02 -3.514207781755e+02 8.087757463301e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3863024. IVT= 271714 IEndB= 271714 NGot= 5502926848 MDV= 5502380224 LenX= 5502380224 LenY= 5502378339 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT102.200S 2024-05-14T21:25:10.000 Mulliken charges: 1 1 2 3 4 5 6 C H H H O H -0.211482 0.161126 0.139177 0.139119 -0.635591 0.407651 0.00000 -0.43251 -0.41888 -0.33295 -0.26686 0.08180 0.13474 0.16927 0.17888 0.20645 0.53321 0.57127 0.57606 0.78771 0.85228 0.86657 0.90347 0.95057 0.97168 1.02350 1.11301 1.46023 1.50160 1.58179 1.74114 2.03497 2.11188 2.12936 2.34594 2.39735 2.44201 2.78823 3.69059 4.21559 Mulliken charges: 1 1 2 3 4 5 6 C H H H O H -0.211357 0.161013 0.139016 0.138960 -0.635271 0.407639 0.00000 6.67334844e-01 -2.52499481e-04 -3.38515366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6962 -0.0006 -0.8604 1.9019 -11.9067 -13.5363 -12.5304 -0.0001 2.2774 -0.0048 0.7511 -0.8784 0.1274 -0.0001 2.2774 -0.0048 0.7509 -0.0635 4.3770 0.5975 -0.0117 1.9047 2.3749 -0.0200 0.5279 0.0019 -19.1654 -18.9002 -59.8414 -0.0006 2.7823 0.0034 0.0124 3.6957 0.0058 -6.4959 -12.0187 -13.6751 -0.0051 -0.0790 -0.0004 0 -115.7192909 5.911E-9 8.687E-5 0.5584003,-0.6531032,0.0947029,-0.0000753,1.6931736,-0.003602 C01 [X(C1H4O1)] 0.6673348 -0.0002525 -0.3385154 -0.000141085 -0.000001835 0.000226649 -0.000004405 -0.000009780 -0.000105277 0.000011542 0.000001264 -0.000015884 0.000020487 0.000002914 -0.000022120 0.000135640 0.000027340 -0.000161151 -0.000022178 -0.000019903 0.000077783 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0826;.5486,.8921,-1.0362;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1315; Gaussian 09 GINC-KIMIK2190 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0826;.5486,.8921,-1.0362;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1315; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 12 1 1 1 16 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-69747.chk" Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 5 2 3 4 5 6 1.0939 1.1006 1.1006 1.4241 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 2 2 2 3 3 4 1 1 1 1 1 1 1 5 3 4 5 4 5 5 6 108.1811 108.1865 106.8153 108.4127 112.5367 112.5309 107.3724 calculate D2E/DX2 analytically|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 2 3 4 1 1 1 5 5 5 6 6 6 -179.7918 -61.2163 61.6295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00334 0.09183 0.09184 0.13349 0.16254 0.18672 0.20546 0.32167 0.32594 0.34273 0.39347 0.50678 Angle between quadratic step and forces= 72.06 degrees. 1 2 3 0.00111540 0.00000173 0.00000000 0.00000204 0.00000006 0.00000006 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 2.06716 2.07988 2.07991 2.69122 1.83201 1.88812 1.88821 1.86428 1.89216 1.96414 1.96404 1.87400 -3.13796 -1.06843 1.07564 0.00005 0.00001 0.00001 -0.00010 0.00001 -0.00004 -0.00005 0.00014 -0.00004 -0.00001 0.00000 0.00014 -0.00001 0.00002 -0.00004 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 0.00014 0.00011 0.00009 -0.00058 -0.00001 -0.00028 -0.00036 0.00080 -0.00045 0.00009 0.00018 0.00078 -0.00353 -0.00331 -0.00371 0.00014 0.00011 0.00009 -0.00058 -0.00001 -0.00028 -0.00036 0.00080 -0.00045 0.00009 0.00018 0.00078 -0.00353 -0.00331 -0.00371 2.06730 2.07999 2.08000 2.69063 1.83200 1.88784 1.88785 1.86508 1.89171 1.96422 1.96422 1.87478 -3.14149 -1.07174 1.07193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000063 0.002794 0.001115 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.339743e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 6 6 6 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011257962 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.093895 0.000000 1.100625 1.777445 0.000000 1.100642 1.777518 1.785511 0.000000 1.424131 2.031278 2.107378 2.107322 0.000000 1.947423 2.830415 2.354525 2.356981 0.969456 0.000000 126.9946270 24.6417910 23.7539761 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= 38 RedAO= T EigKep= 9.89D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -115.719290944799 -115.719290945 1 1.146901084722e+02 -3.514207799699e+02 8.087757638317e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3863024. IVT= 271714 IEndB= 271714 NGot= 5502926848 MDV= 5502380224 LenX= 5502380224 LenY= 5502378339 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) 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= 5502926746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2619787. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.24D-15 4.76D-09 XBig12= 8.50D+00 1.32D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-15 4.76D-09 XBig12= 4.31D-01 2.05D-01. 18 vectors produced by pass 2 Test12= 1.24D-15 4.76D-09 XBig12= 5.35D-03 1.93D-02. 18 vectors produced by pass 3 Test12= 1.24D-15 4.76D-09 XBig12= 4.47D-06 6.24D-04. 18 vectors produced by pass 4 Test12= 1.24D-15 4.76D-09 XBig12= 3.65D-09 2.14D-05. 4 vectors produced by pass 5 Test12= 1.24D-15 4.76D-09 XBig12= 1.69D-12 3.75D-07. 1 vectors produced by pass 6 Test12= 1.24D-15 4.76D-09 XBig12= 6.41D-16 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 95 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 17.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 17.876 -0.002 15.593 1.098 0.001 18.865 20.128 -0.004 16.771 0.715 0.001 20.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT107.700S 2024-05-14T21:25:15.000 -0.43251 -0.41888 -0.33295 -0.26686 0.08180 0.13474 0.16927 0.17888 0.20645 0.53321 0.57127 0.57606 0.78771 0.85228 0.86657 0.90347 0.95057 0.97168 1.02350 1.11301 1.46023 1.50160 1.58179 1.74114 2.03497 2.11188 2.12936 2.34594 2.39735 2.44201 2.78823 3.69059 4.21559 Mulliken charges: 1 1 2 3 4 5 6 C H H H O H -0.211357 0.161013 0.139016 0.138960 -0.635271 0.407639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 C O 0.227632 -0.227632 0.00000 6.67334848e-01 -2.52494073e-04 -3.38515399e-01 1.78758760e+01 -2.44621382e-03 1.55934615e+01 1.09830154e+00 5.80070586e-04 1.88646453e+01 -23.9971 -11.2643 -0.0011 -0.0006 0.0010 39.4219 342.1816 1050.9355 1096.1305 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 342.1661 1050.9354 1096.1305 1182.6601 1398.5717 1505.9297 1516.2773 1534.5042 3001.1882 3046.8288 3124.8415 3751.8428 1.0688 3.5872 1.2934 1.2665 1.2743 1.1390 1.0496 1.0489 1.0362 1.1061 1.0980 1.0664 0.0737 2.3343 0.9156 1.0437 1.4686 1.5218 1.4218 1.4552 5.4989 6.0498 6.3172 8.8444 158.4151 147.1277 2.7996 1.0557 37.8896 7.7399 2.0989 4.8541 69.6954 95.3371 47.2920 24.1965 0.00 0.00 0.00 0.00 0.29 0.00 0.22 -0.11 0.06 -0.22 -0.11 -0.06 0.00 -0.06 0.00 0.00 0.88 0.00 0.03 0.00 0.32 -0.13 0.00 0.67 -0.19 0.02 -0.02 -0.19 -0.02 -0.02 0.03 0.00 -0.31 -0.30 0.00 0.41 -0.09 0.00 0.11 0.15 0.00 -0.47 0.19 -0.04 0.38 0.19 0.04 0.38 0.02 0.00 -0.07 0.23 0.00 -0.57 0.00 0.14 0.00 0.00 -0.26 0.00 0.11 -0.19 -0.64 -0.11 -0.19 0.64 0.00 -0.06 0.00 0.00 0.00 0.00 0.12 0.00 0.03 -0.03 0.00 0.42 -0.17 0.10 -0.14 -0.18 -0.10 -0.14 -0.08 0.00 0.02 0.27 0.00 -0.78 -0.01 0.00 -0.11 -0.29 0.00 0.60 0.24 0.07 0.46 0.24 -0.07 0.46 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.73 0.00 -0.37 0.07 -0.30 0.37 0.06 0.30 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.00 -0.03 0.10 0.00 -0.22 -0.45 0.41 0.31 -0.45 -0.40 0.31 0.02 0.00 -0.01 -0.03 0.00 0.10 -0.03 0.00 0.04 -0.26 0.00 -0.10 0.32 0.56 -0.21 0.32 -0.56 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.02 0.00 -0.35 -0.57 0.22 0.35 -0.57 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.89 0.00 0.35 0.07 0.16 -0.06 0.07 -0.16 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.03 -0.91 0.00 -0.40 6 1 1 1 8 1 298.150 1.00000 1 2 3 4 5 6 6 1 1 1 8 1 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 32.02621 14.21116 73.23904 75.97638 -0.0443 0.99902 0.001 -2.5E-4 -0.00102 1.0 0.99902 0.0443 2.9E-4 asymmetric 1 6.09477 1.18262 1.14001 126.99463 24.64179 23.75398 134890.2 492.30 1512.06 1577.09 1701.58 2012.23 2166.69 2181.58 2207.81 4318.04 4383.70 4495.94 5398.06 0.051377 0.054674 0.055618 0.028645 -115.667914 -115.664617 -115.663673 -115.690646 34.309 8.695 56.770 0.000 0.000 0.000 0.889 2.981 36.324 0.889 2.981 19.009 32.531 2.733 1.437 1 0.721 1.591 1.202 0.666977e-13 -13.175889 -30.338606 0.285640e+11 10.455819 24.075413 0.294120e-23 -23.531475 -54.183223 1 0.541931e+00 -0.266056 -0.612617 0.125960e+01 0.100234 0.230796 1 0.123735e+01 0.092493 0.212974 0.100000e+01 0.000000 0.000000 0.712383e+07 6.852714 15.778956 0.318326e+04 3.502872 8.065661 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6962 -0.0006 -0.8604 1.9019 -11.9067 -13.5363 -12.5304 -0.0001 2.2774 -0.0048 0.7511 -0.8784 0.1274 -0.0001 2.2774 -0.0048 0.7509 -0.0635 4.3770 0.5975 -0.0117 1.9047 2.3749 -0.0200 0.5279 0.0019 -19.1654 -18.9002 -59.8414 -0.0006 2.7823 0.0034 0.0124 3.6957 0.0058 -6.4959 -12.0187 -13.6751 -0.0051 -0.0790 -0.0004 0 -115.7192909 7.586E-10 8.687E-5 0.051377 0.0546742 C01 [X(C1H4O1)] 0.6673348 -0.0002525 -0.3385154 0.3413843 0.0001956 -0.0242249 0.0002691 0.4662617 0.0001685 -0.0595374 0.0007368 0.9259177 -0.1485194 0.0010898 -0.0921922 0.0011795 0.0703625 0.0004459 -0.0558076 0.0002216 -0.0090689 -0.0139771 -0.109837 0.0737866 -0.1108845 -0.1576364 0.092373 0.0310976 0.0625953 -0.08612 -0.012223 0.1085268 0.073107 0.1095896 -0.1596444 -0.0932831 0.0307589 -0.0631844 -0.0864731 -0.2990141 -0.0003669 0.0093439 -0.0008124 -0.6284124 0.0001781 0.0724101 -0.0004404 -1.031817 0.1323494 0.0003918 -0.0398204 0.0006586 0.4090689 0.0001176 -0.0189217 0.0000712 0.2875614 17.875876|-0.0024462|15.5934615|1.0983015|0.0005801|18.8646453 -0.000141082 -0.000001834 0.000226642 -0.000004406 -0.000009780 -0.000105277 0.000011541 0.000001263 -0.000015883 0.000020486 0.000002915 -0.000022118 0.000135636 0.000027341 -0.000161150 -0.000022175 -0.000019905 0.000077785 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0826;.5486,.8921,-1.0362;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1315;