Gaussian 16 GINC-KIMIK2142 LMORAN ch3o AM64L-G16RevA.03 22-Jan-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 5 5 9 9 53 (5D, 7F) 6-311+G(d) 3 3 C3V[C3(CO),3SGV(H)] C3V[C3(CO),3SGV(H)] RB3LYP 6-311+G(d) FOpt #p opt freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym) 28.0101 -1 1 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-16666.inp" -scrdir="/scratch/" mem=10000MB nprocshared=12 #p opt freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) empiri 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=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,38=5,53=9/2 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=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,124=31/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,38=5,53=9/2 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 ch3o 1 2 3 4 5 16 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 1 2 2 2 2 3 4 5 1.3648 1.1279 1.1279 1.1279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 114.7298 114.7298 114.7298 103.7383 103.7383 103.7383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 3 2 5 4 108.1469 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 40 15 A' A" 38 15 A' A" 87 55 33.9907786899 3 2.78e+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= 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. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T EigKep= 5.67D-03 NBF= 38 15 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 38 15 Berny optimization. local minimum Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.06940 0.14634 0.16000 0.16000 0.16000 0.28675 0.30779 0.30779 0.44695 -1.56057704e-06 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 2.56980 2.12591 2.12591 2.12591 2.00400 2.00400 2.00400 1.80871 1.80871 1.80871 1.88424 -0.00021 0.00019 0.00031 0.00031 -0.00002 0.00008 0.00008 -0.00001 -0.00006 -0.00009 -0.00007 -0.00165 0.00017 0.00017 0.00017 0.00074 0.00074 0.00074 -0.00087 -0.00087 -0.00087 -0.00152 0.00034 0.00059 0.00099 0.00099 -0.00039 0.00023 0.00023 0.00004 0.00004 -0.00017 0.00000 -0.00132 0.00068 0.00068 0.00068 0.00057 0.00057 0.00057 -0.00068 -0.00068 -0.00068 -0.00118 2.56849 2.12659 2.12659 2.12659 2.00458 2.00458 2.00458 1.80803 1.80803 1.80803 1.88306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000168 0.001408 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.669570e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 2 2 2 3 4 5 1.3599 1.125 1.125 1.125 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 114.821 114.821 114.821 103.6312 103.6312 103.6312 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 1 Grimme-D3 -0.0007838268 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.364763 0.000000 2.102988 1.127873 0.000000 2.102988 1.127872 1.774375 0.000000 2.102988 1.127872 1.774375 1.774374 0.000000 CH3O(1-) C3V 6 CS 2 CS 2 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;; 159.2726252 27.1252506 27.1252506 -18.96428 -10.14463 -0.85036 -0.57186 -0.35629 -0.35628 -0.29849 -0.14409 -0.14409 0.03547 0.05744 0.07332 0.07333 0.19252 0.19683 0.19684 0.23951 0.23952 0.24364 0.30192 0.36168 0.46848 0.46849 0.61336 0.62849 0.62850 0.70470 0.94803 1.13713 1.17012 1.17012 1.38798 1.38799 1.58845 1.62444 1.62445 1.87850 2.44092 2.44380 2.44381 2.96221 2.96221 3.03670 3.10723 3.10723 3.31296 3.31296 4.00112 5.12925 5.12925 5.56258 23.57518 49.98910 1-A1. -0.0000 0.0000 -3.6760 3.6760 -17.0141 -17.0141 -21.5999 -0.0000 -0.0000 0.0000 1.5286 1.5286 -3.0572 -0.0000 -0.0000 0.0000 0.0000 -0.0326 -1.6611 -0.0000 0.0326 -0.0636 -0.0000 -0.0000 -0.0636 -0.0000 -30.8204 -30.8204 -85.8885 0.0000 -0.0000 0.0000 0.3257 -0.0000 -0.0000 -10.2735 -20.8366 -20.8366 -0.3257 -0.0000 0.0000 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.359880 0.000000 2.097444 1.124984 0.000000 2.097444 1.124984 1.768531 0.000000 2.097444 1.124984 1.768531 1.768531 0.000000 CH3O(1-) C3V 6 CS 2 CS 2 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;; 160.3270202 27.2979003 27.2979003 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= 55 55 55 55 55 MxSgAt= 5 MxSgA2= 5. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 40 15 A' A" 38 15 A' A" 53 87 55 9 9 34.0860004541 5 5 3 2.78e+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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0007700745 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 40 15 A' A" 38 15 A' A" 53 87 55 9 9 34.0982085821 5 5 3 2.78e+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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0007694604 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 NBasis= 53 RedAO= T EigKep= 5.60D-03 NBF= 38 15 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 38 15 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= 55 55 55 55 55 MxSgAt= 5 MxSgA2= 5. 1 = 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1) Closed 1 1 1 -115.031283660489 -114.997515052676 0.033768607813 -115.205382212585 -0.207867159909 -115.101626507569 0.103755705015 -115.231284103645 -0.129657596076 -115.238009347096 -0.006725243452 -115.238366279917 -0.000356932821 -115.238389498329 -0.000023218412 -115.238392714760 -0.000003216431 -115.238393069159 -0.000000354400 -115.238393092073 -0.000000022913 -115.238393082394 0.000000009678 -115.238393079394 0.000000003000 -115.238393079762 -0.000000000367 -115.238393111858 -0.000000032096 -115.238393112 15 1.147471451259e+02 -3.438415453645e+02 7.986546221546e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1310720000 LenX= 1310175005 LenY= 1310171539 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -2.22044605e-16 2.22044605e-16 -1.44626235e+00 1 2 3 4 5 8 6 1 1 1 -0.000000000 0.000081747 -0.003935833 -0.000000000 0.000073996 0.002408186 0.000000000 -0.001629508 0.000545922 -0.001324211 0.000736882 0.000490862 0.001324211 0.000736883 0.000490862 0.003935833 0.001398346 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -115.238421796365 -115.238422495998 -0.000000699634 -115.238422494663 0.000000001335 -115.238422564773 -0.000000070110 -115.238422566863 -0.000000002089 -115.238422568113 -0.000000001250 -115.238422568557 -0.000000000444 -115.238422569 7 1.147682033288e+02 -3.440723527396e+02 7.996774919590e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1310720000 LenX= 1310175005 LenY= 1310171539 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT186.300S 2020-01-22T10:07:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 O C H H H -0.829075 -0.529358 0.119478 0.119478 0.119478 -1.00000 -18.96379 -10.14335 -0.85217 -0.57219 -0.35685 -0.35684 -0.29907 -0.14388 -0.14388 0.03554 0.05756 0.07329 0.07330 0.19293 0.19774 0.19775 0.23963 0.23963 0.24409 0.30308 0.36284 0.46872 0.46873 0.61670 0.62977 0.62978 0.70732 0.94816 1.13681 1.17039 1.17039 1.38786 1.38787 1.58765 1.62444 1.62445 1.88237 2.44059 2.44574 2.44575 2.96224 2.96224 3.04700 3.11254 3.11254 3.31788 3.31788 4.00284 5.12970 5.12971 5.56969 23.58168 49.99067 1-A1. Mulliken charges: 1 1 2 3 4 5 O C H H H -0.827991 -0.528583 0.118858 0.118858 0.118858 -1.00000 1-A1. 0.00000000e+00 -5.55111512e-16 -1.43765848e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -3.6542 3.6542 -17.0045 -17.0045 -21.5815 -0.0000 0.0000 0.0000 1.5257 1.5257 -3.0514 -0.0000 0.0000 0.0000 0.0000 -0.0435 -1.6423 0.0000 0.0435 -0.0414 0.0000 0.0000 -0.0414 0.0000 -30.7391 -30.7391 -85.4911 -0.0000 -0.0000 -0.0000 0.3386 0.0000 -0.0000 -10.2464 -20.7702 -20.7702 -0.3386 -0.0000 -0.0000 (A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1) (A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1) 0 1-A1 -115.2384226 8.351E-9 2.429E-4 1.1343058,1.1343058,-2.2686117,0.,0.,0. C03V [C3(C1O1),3SGV(H1)] 0. 0. -1.4376585 -0.000000000 0.000080249 -0.000211363 -0.000000000 0.000070423 0.000759823 -0.000000000 0.000144412 -0.000145785 0.000206320 -0.000147541 -0.000201338 -0.000206320 -0.000147541 -0.000201338 28.0101 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;; Gaussian 16 GINC-KIMIK2142 LMORAN ch3o AM64L-G16RevA.03 3 C3V[C3(CO),3SGV(H)] RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d)Freq 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;; ch3o Redundant internal coordinates found in file. (old form). 1 2 3 4 5 16 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-16667.chk" Berny optimization. R1 R2 R3 R4 1 2 2 2 2 3 4 5 1.3599 1.125 1.125 1.125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 114.821 114.821 114.821 103.6312 103.6312 103.6312 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 3 2 5 4 107.9591 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. 0.06790 0.13239 0.13950 0.20596 0.20740 0.24484 0.25560 0.25649 0.40912 Angle between quadratic step and forces= 30.12 degrees. 1 2 0.00065091 0.00000067 0.00000087 0.00000046 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 2.56980 2.12591 2.12591 2.12591 2.00400 2.00400 2.00400 1.80871 1.80871 1.80871 1.88424 -0.00021 0.00019 0.00031 0.00031 -0.00002 0.00008 0.00008 -0.00001 -0.00006 -0.00009 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 0.00094 0.00148 0.00148 0.00045 0.00098 0.00098 -0.00081 -0.00081 -0.00121 -0.00155 -0.00136 0.00098 0.00098 0.00098 0.00060 0.00060 0.00060 -0.00071 -0.00071 -0.00071 -0.00123 2.56844 2.12689 2.12689 2.12689 2.00460 2.00460 2.00460 1.80800 1.80800 1.80800 1.88301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000168 0.001529 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.118324e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 2 2 2 3 4 5 1.3599 1.125 1.125 1.125 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 114.821 114.821 114.821 103.6312 103.6312 103.6312 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 1 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 40 15 A' A" 38 15 A' A" 53 87 55 9 9 34.0982085821 5 5 3 2.78e+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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0007694604 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.359880 0.000000 2.097444 1.124984 0.000000 2.097444 1.124984 1.768531 0.000000 2.097444 1.124984 1.768531 1.768531 0.000000 CH3O(1-) C3V 6 CS 2 CS 2 0 0 0 0 0 28.0101 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;; 160.3270202 27.2979003 27.2979003 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 NBasis= 53 RedAO= T EigKep= 5.60D-03 NBF= 38 15 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 38 15 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= 55 55 55 55 55 MxSgAt= 5 MxSgA2= 5. 1 (A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1) Closed 1 1 1 -115.238422568512 -115.238422569 1 1.147682026011e+02 -3.440723545766e+02 7.996775176068e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1310720000 LenX= 1310175005 LenY= 1310171539 Requested convergence on RMS density matrix=1.00D-08 within1000 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= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 1519 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=11498706. 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= 1431 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 1310720000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.30D-15 8.33D-09 XBig12= 2.22D+01 2.13D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.30D-15 8.33D-09 XBig12= 4.20D+00 6.00D-01. 12 vectors produced by pass 2 Test12= 3.30D-15 8.33D-09 XBig12= 7.26D-02 8.00D-02. 12 vectors produced by pass 3 Test12= 3.30D-15 8.33D-09 XBig12= 2.33D-04 4.09D-03. 12 vectors produced by pass 4 Test12= 3.30D-15 8.33D-09 XBig12= 4.16D-07 2.08D-04. 11 vectors produced by pass 5 Test12= 3.30D-15 8.33D-09 XBig12= 7.96D-10 7.26D-06. 4 vectors produced by pass 6 Test12= 3.30D-15 8.33D-09 XBig12= 1.82D-12 4.34D-07. 1 vectors produced by pass 7 Test12= 3.30D-15 8.33D-09 XBig12= 3.46D-15 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 76 with 12 vectors. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 31.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 29.165 -0.000 29.150 -0.000 0.005 37.338 26.779 -0.000 26.777 -0.000 0.001 35.813 (Enter /mnt/data/applications/G16/g16/l716.exe) PT154.100S 2020-01-22T10:07:14.000+01:00 -18.96379 -10.14335 -0.85217 -0.57219 -0.35685 -0.35684 -0.29907 -0.14388 -0.14388 0.03554 0.05756 0.07329 0.07330 0.19293 0.19774 0.19775 0.23963 0.23963 0.24409 0.30308 0.36284 0.46872 0.46873 0.61670 0.62977 0.62978 0.70732 0.94816 1.13681 1.17039 1.17039 1.38786 1.38787 1.58765 1.62444 1.62445 1.88237 2.44059 2.44574 2.44575 2.96224 2.96224 3.04700 3.11254 3.11254 3.31788 3.31788 4.00284 5.12970 5.12971 5.56969 23.58168 49.99067 1-A1. Mulliken charges: 1 1 2 3 4 5 O C H H H -0.827991 -0.528583 0.118858 0.118858 0.118858 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 O C -0.827991 -0.172009 -0.99769 1-A1. -5.82975508e-16 2.74032099e-17 -1.43765809e+00 2.91650674e+01 -1.38679856e-12 2.91504458e+01 -1.78851009e-11 4.93377540e-03 3.73384366e+01 -96.2180 -76.3467 -1.0659 -0.3930 2.5709 31.9882 1095.9754 1172.2065 1173.7632 1 2 3 4 5 6 7 8 9 ?A|?A|?A|?A|?A|?A|?B|?B|?B 1095.9747 1172.1947 1173.7632 1473.4560 1474.2445 1488.5132 2630.5740 2632.5797 2701.9320 8.9981 1.3146 1.3175 1.0563 1.0579 1.1353 1.0929 1.0932 1.0228 6.3680 1.0643 1.0695 1.3512 1.3547 1.4821 4.4559 4.4640 4.3995 457.2837 0.5840 0.6701 12.8038 12.0410 126.9925 614.4394 610.9380 633.4103 -0.00 0.00 -0.52 0.00 -0.00 0.60 -0.00 0.06 0.36 0.05 -0.03 0.34 -0.05 -0.03 0.34 0.07 0.00 -0.00 -0.15 -0.00 0.00 0.28 0.00 0.00 0.21 0.04 0.64 0.21 -0.04 -0.64 -0.00 0.07 0.00 0.00 -0.15 -0.00 -0.00 0.18 0.73 0.04 0.26 -0.37 -0.04 0.26 -0.37 -0.00 -0.01 -0.00 -0.00 -0.07 -0.01 0.00 -0.12 -0.31 0.39 0.50 0.21 -0.39 0.50 0.21 -0.00 0.00 -0.00 -0.07 0.00 0.00 0.73 0.00 0.00 0.08 0.38 -0.30 0.08 -0.38 0.30 0.00 0.00 -0.02 0.00 0.00 -0.10 -0.00 0.24 0.56 0.17 -0.15 0.51 -0.17 -0.15 0.51 0.00 -0.00 0.00 -0.09 0.00 0.00 -0.06 -0.00 0.00 0.55 -0.35 -0.26 0.55 0.35 0.26 0.00 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.74 -0.30 -0.36 0.15 0.16 0.36 0.15 0.16 -0.00 0.00 0.01 0.00 -0.00 0.03 0.00 0.56 -0.21 0.46 -0.27 -0.20 -0.46 -0.27 -0.20 8 6 1 1 1 298.150 1.00000 1 2 3 4 5 8 6 1 1 1 15.99491 12.00000 1.00783 1.00783 1.00783 31.01839 11.25663 66.11282 66.11282 0.0 0.84283 0.53818 0.0 -0.53818 0.84283 1.0 -0.0 0.0 3 7.69448 1.31009 1.31009 160.32702 27.29790 27.29790 94763.6 1576.86 1686.53 1688.78 2119.97 2121.11 2141.64 3784.81 3787.70 3887.48 0.036094 0.039005 0.039949 0.014873 -115.202329 -115.199418 -115.198473 -115.223550 24.476 6.936 52.778 0.000 0.000 0.000 0.889 2.981 36.229 0.889 2.981 16.354 22.699 0.975 0.195 0.144213e-06 -6.840995 -15.751974 0.576587e+10 9.760865 22.475223 0.253751e-16 -16.595592 -38.212763 0.101454e+01 0.006268 0.014433 0.100000e+01 0.000000 0.000000 0.679020e+07 6.831883 15.730991 0.836978e+03 2.922714 6.729798 ch3o ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -3.6542 3.6542 -17.0045 -17.0045 -21.5815 -0.0000 0.0000 0.0000 1.5257 1.5257 -3.0514 -0.0000 0.0000 0.0000 0.0000 -0.0435 -1.6423 0.0000 0.0435 -0.0414 -0.0000 0.0000 -0.0414 -0.0000 -30.7391 -30.7391 -85.4911 0.0000 -0.0000 0.0000 0.3386 -0.0000 -0.0000 -10.2464 -20.7702 -20.7702 -0.3386 -0.0000 0.0000 (A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1) 0 1-A1 -115.2384226 2.763E-9 2.43E-4 0.0360935 0.039005 1.1343059,1.1343059,-2.2686118,0.,0.,0. C03V [C3(C1O1),3SGV(H1)] 0. 0. -1.4376581 -0.9428725 0. 0. 0. -0.9454696 -0.0006669 0. 0.0008237 -2.1099687 0.8226044 0. 0. 0. 0.8235146 0.0020978 0. 0.0021273 2.0063223 -0.0287939 0.0000002 -0.0000001 0.0000002 -0.5528059 0.3678787 0. 0.2903944 -0.2984839 -0.4236368 0.227256 0.3183475 0.2280989 -0.1612075 -0.1843077 0.2527254 -0.1459369 -0.29871 -0.4236366 -0.2272562 -0.3183474 -0.2280991 -0.1612078 -0.1843079 -0.2527253 -0.145937 -0.29871 29.1650674|0.|29.1504458|0.|0.0049338|37.3384366 -0.000000000 0.000080249 -0.000211385 -0.000000000 0.000070423 0.000759884 -0.000000000 0.000144415 -0.000145798 0.000206323 -0.000147543 -0.000201351 -0.000206323 -0.000147543 -0.000201351 28.0101 AuxInfo=1/0/N:2,1/CRV:2.1/rA:5O1CHHH/rB:s1;s2;s2;s2;/rC:;;;;;