Gaussian 16 GINC-KIMIK2170 LMORAN ch3cloh AM64L-G16RevA.03 23-Jan-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 10 10 22 22 114 (5D, 7F) 6-311+G(d) 24 24 C1[X(C2H6ClO)] C1[X(C2H6ClO)] 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) 75.47380000000001 -1 1 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/rA:10CHHHOCHHHCl0/rB:s1;s1;s1;s1;s5;s6;s6;s6;;/rC:;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-3563.inp" -scrdir="/scratch/" mem=16000MB 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 ch3cloh 1 2 3 4 5 6 7 8 9 10 12 1 1 1 16 12 1 1 1 35 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 0 1 1 1 0 0 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 3 4 5 6 6 6 2 3 4 5 10 10 6 7 8 9 1.0907 1.0974 1.0974 1.4231 3.2084 3.2085 1.4175 1.0917 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 2 3 3 4 1 1 1 5 5 5 7 7 8 3 1 1 1 1 1 1 3 4 5 6 6 6 6 6 6 10 3 4 5 4 5 5 10 10 6 7 8 9 8 9 9 4 109.0023 109.0022 107.4769 108.5826 111.3618 111.3618 97.2801 97.275 112.1592 107.5084 111.4684 111.4683 108.9677 108.9677 108.4047 32.2485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 3 3 3 4 4 4 5 5 5 10 10 6 6 6 10 10 10 10 10 10 6 6 6 4 3 7 8 9 -69.7227 48.9033 171.8689 69.7254 -48.9006 -171.8662 -179.9985 -60.678 60.6811 -27.2488 27.2484 -179.9984 -60.6384 60.6416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 118 A 114 A 191 118 136.1281515033 10 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= 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= 114 RedAO= T EigKep= 7.79D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Berny optimization. local minimum Step number 20 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00218 0.01386 0.01461 0.04782 0.05959 0.06304 0.08497 0.10138 0.10477 0.11535 0.12242 0.15717 0.16000 0.16168 0.20741 0.29377 0.31229 0.32965 0.33715 0.33758 0.34599 0.34800 0.39504 -8.05814491e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.06006 2.07320 2.07320 2.68991 6.41303 6.41323 2.67714 2.06324 2.07782 2.07782 1.90216 1.90216 1.87555 1.89287 1.94517 1.94517 1.66629 1.66619 1.95845 1.87706 1.94597 1.94597 1.90119 1.90119 1.89165 0.53078 -1.12092 0.94769 3.09524 1.12098 -0.94763 -3.09518 -3.14159 -1.05869 1.05869 -0.51431 0.51430 3.14158 -1.05848 1.05845 -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 0.00000 -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 0.00003 0.00133 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00022 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00011 0.00046 0.00048 0.00048 -0.00046 -0.00048 -0.00048 0.00000 -0.00001 0.00001 -0.00018 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00133 0.00133 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00019 -0.00019 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00011 0.00046 0.00047 0.00050 -0.00046 -0.00047 -0.00050 -0.00000 -0.00001 0.00001 -0.00018 0.00018 0.00000 -0.00001 0.00001 2.06005 2.07320 2.07320 2.68991 6.41437 6.41456 2.67713 2.06324 2.07782 2.07782 1.90216 1.90217 1.87551 1.89286 1.94519 1.94519 1.66609 1.66599 1.95845 1.87704 1.94597 1.94597 1.90119 1.90119 1.89166 0.53066 -1.12046 0.94815 3.09573 1.12052 -0.94810 -3.09568 -3.14159 -1.05870 1.05870 -0.51449 0.51449 3.14158 -1.05848 1.05846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001556 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.935407e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 3 4 5 6 6 6 2 3 4 5 10 10 6 7 8 9 1.0901 1.0971 1.0971 1.4234 3.3936 3.3937 1.4167 1.0918 1.0995 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 2 3 3 4 1 1 1 5 5 5 7 7 8 3 1 1 1 1 1 1 3 4 5 6 6 6 6 6 6 10 3 4 5 4 5 5 10 10 6 7 8 9 8 9 9 4 108.9856 108.9857 107.4612 108.4534 111.45 111.45 95.4711 95.4655 112.2112 107.5476 111.4957 111.4957 108.93 108.93 108.3834 30.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 3 3 3 4 4 4 5 5 5 10 10 6 6 10 10 10 10 10 10 6 6 6 4 3 7 8 -64.2241 54.2984 177.3441 64.2272 -54.2952 -177.3409 -180.0 -60.6584 60.6584 -29.4677 29.4674 179.9993 -60.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0049672829 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/rA:10CHHHOCHHHCl0/rB:s1;s1;s1;s1;s5;s6;s6;s6;;/rC:;;;;;;;;;; 0.000000 1.090676 0.000000 1.097377 1.781357 0.000000 1.097378 1.781358 1.782130 0.000000 1.423102 2.036437 2.089775 2.089775 0.000000 2.357154 3.280202 2.647921 2.647945 1.417478 0.000000 3.282694 4.063039 3.631796 3.631798 2.032772 1.091706 0.000000 2.648575 3.630782 3.040853 2.463527 2.087667 1.099319 1.783394 0.000000 2.648599 3.630785 2.463528 3.040929 2.087667 1.099319 1.783395 1.783289 0.000000 3.520036 3.517610 3.208441 3.208533 4.932163 5.497695 6.566086 5.378201 5.378194 0.000000 C2H6ClO(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/rA:10CHHHOCHHHCl0/rB:s1;s1;s1;s1;s5;s6;s6;s6;;/rC:;;;;;;;;;; 20.6061741 1.0982592 1.0566517 -101.40898 -19.10916 -10.19080 -10.18195 -9.32221 -7.08057 -7.08056 -7.08038 -1.01591 -0.70192 -0.66456 -0.61828 -0.45765 -0.45331 -0.45182 -0.37635 -0.35942 -0.30789 -0.24630 -0.21235 -0.21205 -0.21092 0.02471 0.04490 0.04719 0.05818 0.06839 0.07599 0.08728 0.10717 0.11163 0.11466 0.14090 0.15613 0.16428 0.16560 0.19427 0.20365 0.23134 0.23763 0.25446 0.25870 0.26459 0.28546 0.32375 0.35649 0.43583 0.44411 0.47646 0.49940 0.50175 0.52593 0.53938 0.55810 0.61853 0.61968 0.62950 0.62980 0.65389 0.69952 0.73762 0.91831 0.97683 0.99428 0.99455 0.99939 0.99957 1.01005 1.02272 1.07279 1.08667 1.12838 1.29028 1.34801 1.37423 1.56997 1.59111 1.62092 1.62992 1.64023 1.65421 1.77203 1.81011 2.35643 2.35771 2.38022 2.39332 2.40588 2.43019 2.44525 2.52518 2.57103 2.85331 2.88104 2.96125 3.05090 3.08044 3.16818 3.18963 3.23406 3.35038 3.86817 3.94435 5.01413 5.27713 5.54242 9.67023 23.51452 23.54516 25.89915 25.90235 26.00061 49.88432 215.62694 1-A. 12.0778 -0.9003 0.0002 12.1113 -76.9440 -38.2581 -37.6334 -6.9141 -0.0002 0.0000 -25.9988 12.6870 13.3118 -6.9141 -0.0002 0.0000 136.0729 3.4721 0.0004 8.2319 -6.3090 0.0012 9.9744 -0.2297 -0.0000 0.0001 -1606.7749 -113.2903 -63.6820 -45.4253 -0.0066 -3.6391 -0.0003 -0.0046 -0.0002 -252.8013 -239.1071 -29.9835 -0.0001 -0.0016 -1.9621 0 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/rA:10CHHHOCHHHCl0/rB:s1;s1;s1;s1;s5;s6;s6;s6;;/rC:;;;;;;;;;; 0.000000 1.090134 0.000000 1.097088 1.780497 0.000000 1.097088 1.780498 1.780215 0.000000 1.423441 2.036125 2.090917 2.090917 0.000000 2.357496 3.279566 2.649671 2.649670 1.416684 0.000000 3.283374 4.062708 3.633935 3.633940 2.032672 1.091820 0.000000 2.649557 3.630961 3.042569 2.466247 2.087472 1.099533 1.783243 0.000000 2.649547 3.630954 2.466236 3.042552 2.087472 1.099533 1.783243 1.783397 0.000000 3.664735 3.549332 3.393630 3.393733 5.086942 5.732167 6.788134 5.642193 5.642113 0.000000 C2H6ClO(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/rA:10CHHHOCHHHCl0/rB:s1;s1;s1;s1;s5;s6;s6;s6;;/rC:;;;;;;;;;; 22.7734650 1.0164218 0.9851326 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= 118 118 118 118 118 MxSgAt= 10 MxSgA2= 10. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 118 A 114 A 114 191 118 22 22 135.6546848950 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0049039905 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 118 A 114 A 114 191 118 22 22 134.2910428129 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046957866 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 118 A 114 A 114 191 118 22 22 134.5356906724 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0047026094 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 118 A 114 A 114 191 118 22 22 134.1980545010 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046507031 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 118 A 114 A 114 191 118 22 22 134.1113640757 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046371989 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 118 A 114 A 114 191 118 22 22 134.0256945259 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046254717 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 118 A 114 A 114 191 118 22 22 133.9636866112 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046180697 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 118 A 114 A 114 191 118 22 22 133.9365697614 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046149934 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 118 A 114 A 114 191 118 22 22 133.9169294072 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046140912 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 118 A 114 A 114 191 118 22 22 133.9613253905 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046315281 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 118 A 114 A 114 191 118 22 22 134.2198321054 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046774287 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 118 A 114 A 114 191 118 22 22 134.0610504511 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046460078 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 118 A 114 A 114 191 118 22 22 134.0510250419 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046396942 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 118 A 114 A 114 191 118 22 22 135.3047018146 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0047741630 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 118 A 114 A 114 191 118 22 22 134.0566545975 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046440984 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 118 A 114 A 114 191 118 22 22 134.0605000853 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046459508 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 118 A 114 A 114 191 118 22 22 134.1051865673 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046517649 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 118 A 114 A 114 191 118 22 22 134.1084509174 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046528297 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 118 A 114 A 114 191 118 22 22 134.1490379610 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046578613 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= 114 RedAO= T EigKep= 7.64D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 118 118 118 118 118 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -615.354967001869 -615.407034551303 -0.052067549434 -615.472439992715 -0.065405441413 -615.475125459343 -0.002685466628 -615.477074180065 -0.001948720722 -615.477092069822 -0.000017889756 -615.477094026703 -0.000001956882 -615.477094045291 -0.000000018587 -615.477094045678 -0.000000000387 -615.477094045703 -0.000000000025 -615.477094045706 -0.000000000003 -615.477094046 11 6.137051473724e+02 -1.738189471256e+03 3.728855558952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2075634093 LenY= 2075619728 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. 4.75177908e+00 -3.54214696e-01 6.92265237e-05 1 2 3 4 5 6 7 8 9 10 6 1 1 1 8 6 1 1 1 17 0.000562382 -0.000630707 -0.000000075 -0.000000404 -0.000158386 -0.000000020 -0.000077161 0.000210999 0.000744231 -0.000076719 0.000210923 -0.000744236 0.001208279 -0.000030858 0.000000179 -0.000264497 0.000794639 0.000000078 0.000116988 -0.000050469 -0.000000089 -0.000009212 -0.000100480 0.000083314 -0.000009359 -0.000100521 -0.000083225 -0.001450296 -0.000145141 -0.000000157 0.001450296 0.000457710 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -615.477413526462 -615.477422750214 -0.000009223752 -615.477422830452 -0.000000080237 -615.477422849592 -0.000000019141 -615.477422852182 -0.000000002590 -615.477422852410 -0.000000000228 -615.477422852427 -0.000000000017 -615.477422852 7 6.136998300215e+02 -1.734129032266e+03 3.708089724487e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2075634093 LenY= 2075619728 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) PT3211.300S 2020-01-23T10:00:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H O C H H H Cl -0.663429 0.239571 0.240043 0.240042 -0.158029 -0.616383 0.241233 0.230123 0.230125 -0.983298 -1.00000 -101.40973 -19.11057 -10.19152 -10.18385 -9.32289 -7.08124 -7.08124 -7.08110 -1.01724 -0.70318 -0.66495 -0.61981 -0.45930 -0.45435 -0.45293 -0.37763 -0.36049 -0.30898 -0.24744 -0.21274 -0.21261 -0.21180 0.02444 0.04453 0.04671 0.05786 0.06705 0.07618 0.08616 0.10468 0.10951 0.11505 0.14327 0.15455 0.16447 0.16549 0.19265 0.19965 0.23179 0.23607 0.25265 0.25807 0.26427 0.28268 0.32311 0.35648 0.43570 0.44456 0.47513 0.49129 0.50629 0.52570 0.53348 0.55865 0.61802 0.62509 0.62730 0.63384 0.65092 0.69708 0.73664 0.91608 0.96218 0.99377 0.99380 0.99675 0.99782 1.00656 1.02109 1.06810 1.08551 1.12749 1.28897 1.34624 1.37118 1.56785 1.58856 1.61997 1.62808 1.64052 1.65435 1.77229 1.80251 2.35602 2.35621 2.38302 2.39014 2.40340 2.42826 2.44444 2.52429 2.56236 2.85300 2.87878 2.96050 3.05036 3.07928 3.16702 3.18802 3.23253 3.34945 3.86737 3.94362 5.01233 5.27324 5.54171 9.66084 23.51218 23.54361 25.89699 25.90041 25.99638 49.88373 215.61661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H O C H H H Cl -0.663303 0.242579 0.237815 0.237813 -0.156300 -0.615256 0.241546 0.230379 0.230379 -0.985652 -1.00000 5.01115805e+00 -4.03576308e-01 1.12407763e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.7371 -1.0258 0.0003 12.7783 -79.2881 -38.4176 -37.6282 -6.8042 -0.0005 -0.0000 -27.5102 13.3603 14.1498 -6.8042 -0.0005 -0.0000 152.0777 3.0642 0.0006 8.2240 -6.5910 0.0021 10.4614 -0.3105 0.0001 0.0000 -1751.4847 -106.7319 -63.6252 -44.5109 -0.0154 -3.5942 -0.0002 -0.0096 -0.0004 -269.8474 -256.7532 -28.6440 -0.0005 -0.0034 -2.0015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -615.4774229 2.6E-9 3.352E-6 -20.499399,9.9793471,10.5200519,-4.917608,-0.0003889,-0.0000052 C01 [X(C2H6Cl1O1)] 5.0092327 -0.4268101 0.0001124 -0.000002209 -0.000007117 0.000000048 0.000000533 -0.000002128 0.000000034 -0.000000853 -0.000002052 0.000002660 -0.000000959 -0.000002112 -0.000002720 0.000004427 0.000004850 0.000000007 -0.000001436 0.000002987 0.000000011 -0.000000178 0.000007904 0.000000041 0.000002128 0.000003491 0.000000351 0.000002167 0.000003552 -0.000000373 -0.000003620 -0.000009375 -0.000000060 75.47380000000001 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/rA:10CHHHOCHHHCl0/rB:s1;s1;s1;s1;s5;s6;s6;s6;;/rC:;;;;;;;;;; Gaussian 16 GINC-KIMIK2170 LMORAN ch3cloh AM64L-G16RevA.03 24 C1[X(C2H6ClO)] 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 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/rA:10CHHHOCHHHCl0/rB:s1;s1;s1;s1;s5;s6;s6;s6;;/rC:;;;;;;;;;; ch3cloh Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 1 1 1 16 12 1 1 1 35 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 0 1 1 1 0 0 1 1 1 3 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-3564.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 3 4 5 6 6 6 2 3 4 5 10 10 6 7 8 9 1.0901 1.0971 1.0971 1.4234 3.3936 3.3937 1.4167 1.0918 1.0995 1.0995 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 2 3 3 4 1 1 1 5 5 5 7 7 8 3 1 1 1 1 1 1 3 4 5 6 6 6 6 6 6 10 3 4 5 4 5 5 10 10 6 7 8 9 8 9 9 4 108.9856 108.9857 107.4612 108.4534 111.45 111.45 95.4711 95.4655 112.2112 107.5476 111.4957 111.4957 108.93 108.93 108.3834 30.4112 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|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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 3 3 3 4 4 4 5 5 5 10 10 6 6 6 10 10 10 10 10 10 6 6 6 4 3 7 8 9 -64.2241 54.2984 177.3441 64.2272 -54.2952 -177.3409 -180.0 -60.6584 60.6584 -29.4677 29.4674 179.9993 -60.6462 60.6448 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|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 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. -0.00011 0.00102 0.00317 0.00563 0.00638 0.05465 0.06124 0.06920 0.08710 0.08825 0.12176 0.13157 0.14040 0.18365 0.18937 0.23429 0.28926 0.30183 0.31569 0.32228 0.33537 0.34065 0.36072 0.39351 Angle between quadratic step and forces= 77.29 degrees. 1 2 0.00028935 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.06006 2.07320 2.07320 2.68991 6.41303 6.41323 2.67714 2.06324 2.07782 2.07782 1.90216 1.90216 1.87555 1.89287 1.94517 1.94517 1.66629 1.66619 1.95845 1.87706 1.94597 1.94597 1.90119 1.90119 1.89165 0.53078 -1.12092 0.94769 3.09524 1.12098 -0.94763 -3.09518 -3.14159 -1.05869 1.05869 -0.51431 0.51430 3.14158 -1.05848 1.05845 -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 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00120 0.00092 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00018 -0.00004 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00009 0.00025 0.00026 0.00028 -0.00033 -0.00034 -0.00036 -0.00000 -0.00000 0.00000 -0.00011 0.00012 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00120 0.00092 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00018 -0.00004 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00009 0.00025 0.00026 0.00028 -0.00033 -0.00034 -0.00036 -0.00000 -0.00000 0.00000 -0.00011 0.00012 0.00002 0.00001 0.00002 2.06005 2.07319 2.07319 2.68992 6.41423 6.41414 2.67714 2.06324 2.07782 2.07782 1.90217 1.90217 1.87552 1.89286 1.94518 1.94518 1.66611 1.66615 1.95845 1.87704 1.94596 1.94596 1.90119 1.90119 1.89166 0.53068 -1.12067 0.94794 3.09551 1.12065 -0.94797 -3.09554 3.14159 -1.05869 1.05869 -0.51442 0.51442 -3.14159 -1.05846 1.05847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001030 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.245138e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 3 4 5 6 6 6 2 3 4 5 10 10 6 7 8 9 1.0901 1.0971 1.0971 1.4234 3.3936 3.3937 1.4167 1.0918 1.0995 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 2 3 3 4 1 1 1 5 5 5 7 7 8 3 1 1 1 1 1 1 3 4 5 6 6 6 6 6 6 10 3 4 5 4 5 5 10 10 6 7 8 9 8 9 9 4 108.9856 108.9857 107.4612 108.4534 111.45 111.45 95.4711 95.4655 112.2112 107.5476 111.4957 111.4957 108.93 108.93 108.3834 30.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 3 3 3 4 4 4 5 5 5 10 10 6 6 10 10 10 10 10 10 6 6 6 4 3 7 8 -64.2241 54.2984 177.3441 64.2272 -54.2952 -177.3409 180.0 -60.6584 60.6584 -29.4677 29.4674 -180.0007 -60.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 118 A 114 A 114 191 118 22 22 134.1490379610 10 10 10 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0046578613 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.090134 0.000000 1.097088 1.780497 0.000000 1.097088 1.780498 1.780215 0.000000 1.423441 2.036125 2.090917 2.090917 0.000000 2.357496 3.279566 2.649671 2.649670 1.416684 0.000000 3.283374 4.062708 3.633935 3.633940 2.032672 1.091820 0.000000 2.649557 3.630961 3.042569 2.466247 2.087472 1.099533 1.783243 0.000000 2.649547 3.630954 2.466236 3.042552 2.087472 1.099533 1.783243 1.783397 0.000000 3.664735 3.549332 3.393630 3.393733 5.086942 5.732167 6.788134 5.642193 5.642113 0.000000 C2H6ClO(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/rA:10CHHHOCHHHCl0/rB:s1;s1;s1;s1;s5;s6;s6;s6;;/rC:;;;;;;;;;; 22.7734650 1.0164218 0.9851326 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= 114 RedAO= T EigKep= 7.64D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 118 118 118 118 118 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -615.477422852424 -615.477422852 1 6.136998325604e+02 -1.734129031397e+03 3.708089690409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2075634093 LenY= 2075619728 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. 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. 3051 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=32760388. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 6.13D-15 3.03D-09 XBig12= 3.40D+01 2.63D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.13D-15 3.03D-09 XBig12= 1.76D+00 3.78D-01. 30 vectors produced by pass 2 Test12= 6.13D-15 3.03D-09 XBig12= 5.17D-02 4.37D-02. 30 vectors produced by pass 3 Test12= 6.13D-15 3.03D-09 XBig12= 1.76D-04 2.63D-03. 29 vectors produced by pass 4 Test12= 6.13D-15 3.03D-09 XBig12= 2.61D-07 8.53D-05. 18 vectors produced by pass 5 Test12= 6.13D-15 3.03D-09 XBig12= 3.97D-10 4.49D-06. 3 vectors produced by pass 6 Test12= 6.13D-15 3.03D-09 XBig12= 5.08D-13 1.59D-07. 3 vectors produced by pass 7 Test12= 6.13D-15 3.03D-09 XBig12= 8.00D-16 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 173 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.215 -0.955 55.479 0.000 0.000 53.411 61.484 0.497 55.659 0.000 -0.000 52.725 (Enter /mnt/data/applications/G16/g16/l716.exe) PT683.500S 2020-01-23T10:01:49.000+01:00 -101.40973 -19.11057 -10.19152 -10.18385 -9.32289 -7.08124 -7.08124 -7.08110 -1.01724 -0.70318 -0.66495 -0.61981 -0.45930 -0.45435 -0.45293 -0.37763 -0.36049 -0.30898 -0.24744 -0.21274 -0.21261 -0.21180 0.02444 0.04453 0.04671 0.05786 0.06705 0.07618 0.08616 0.10468 0.10951 0.11505 0.14327 0.15455 0.16447 0.16549 0.19265 0.19965 0.23179 0.23607 0.25265 0.25807 0.26427 0.28268 0.32311 0.35648 0.43570 0.44456 0.47513 0.49129 0.50629 0.52570 0.53348 0.55865 0.61802 0.62509 0.62730 0.63384 0.65092 0.69708 0.73664 0.91608 0.96218 0.99377 0.99380 0.99675 0.99782 1.00656 1.02109 1.06810 1.08551 1.12749 1.28897 1.34624 1.37118 1.56785 1.58856 1.61997 1.62808 1.64052 1.65435 1.77229 1.80251 2.35602 2.35621 2.38302 2.39014 2.40340 2.42826 2.44444 2.52429 2.56236 2.85300 2.87878 2.96050 3.05036 3.07928 3.16702 3.18802 3.23253 3.34945 3.86737 3.94362 5.01233 5.27324 5.54171 9.66084 23.51218 23.54361 25.89699 25.90041 25.99638 49.88373 215.61661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H O C H H H Cl -0.663303 0.242580 0.237816 0.237813 -0.156300 -0.615256 0.241546 0.230379 0.230379 -0.985652 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 10 C O C Cl 0.054905 -0.156300 0.087047 -0.985652 -1.00000 5.01115805e+00 -4.03576303e-01 1.12407710e-04 6.52145206e+01 -9.54822704e-01 5.54787213e+01 2.05159455e-04 2.73245934e-05 5.34113260e+01 -37.6901 -0.0016 0.0031 0.0034 5.6045 18.6595 42.6325 68.7428 78.4595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5904 64.2479 78.4188 205.9402 264.7340 430.5240 909.9155 1089.1761 1166.8031 1180.5335 1197.9498 1268.8934 1464.6606 1484.1297 1494.6506 1495.5695 1501.3656 1515.6465 2971.4270 2996.9703 3015.9677 3047.6868 3104.4083 3128.4469 3.0714 1.9780 8.3059 1.0444 1.3173 2.3327 4.3342 3.1323 1.2174 1.7078 1.3494 1.5580 1.1198 1.0415 1.1266 1.0436 1.0487 1.0713 1.0353 1.0356 1.1050 1.1064 1.0980 1.0995 0.0033 0.0048 0.0301 0.0261 0.0544 0.2547 2.1143 2.1894 0.9766 1.4023 1.1409 1.4780 1.4153 1.3516 1.4828 1.3753 1.3928 1.4499 5.3858 5.4802 5.9220 6.0549 6.2346 6.3403 11.2957 10.2153 10.5602 0.0504 11.8045 3.4304 65.5765 143.8815 0.2645 78.6581 10.3873 8.7553 1.0305 1.3984 2.9160 21.9516 17.8055 7.8988 87.9898 81.4409 128.7594 66.2339 52.4354 40.7880 -0.01 0.28 -0.00 0.19 0.36 -0.00 -0.11 0.34 0.00 -0.11 0.34 -0.00 0.02 0.00 0.00 -0.23 -0.14 0.00 -0.19 -0.35 0.00 -0.35 -0.09 -0.00 -0.35 -0.09 -0.00 0.10 -0.06 0.00 0.00 0.00 0.25 0.00 0.00 0.18 -0.21 -0.14 0.42 0.21 0.15 0.42 0.00 0.00 -0.12 0.00 -0.00 -0.04 0.00 -0.00 -0.38 0.25 0.20 0.16 -0.25 -0.20 0.16 -0.00 -0.00 -0.04 -0.30 -0.22 0.00 -0.44 -0.29 0.00 -0.22 -0.27 0.00 -0.21 -0.27 0.01 -0.32 -0.01 -0.00 -0.14 0.09 -0.00 -0.17 0.24 -0.00 -0.05 0.05 0.00 -0.06 0.05 0.00 0.33 0.07 -0.00 0.00 0.00 -0.04 0.00 0.00 0.37 -0.00 0.37 -0.27 0.00 -0.37 -0.27 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.34 0.28 0.18 0.23 -0.28 -0.18 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.00 -0.00 -0.48 0.16 -0.30 0.06 -0.16 0.30 0.06 0.00 0.00 0.13 0.00 -0.00 -0.05 -0.00 -0.00 -0.49 0.35 0.05 0.08 -0.35 -0.05 0.08 -0.00 -0.00 0.00 -0.12 0.15 0.00 0.20 0.30 0.00 -0.30 0.28 -0.01 -0.30 0.28 0.01 -0.09 -0.16 -0.00 0.19 -0.02 -0.00 0.13 0.32 0.00 0.39 -0.09 0.01 0.39 -0.09 -0.01 0.00 -0.00 -0.00 0.32 -0.02 -0.00 0.56 0.09 -0.00 0.12 0.07 -0.00 0.12 0.07 0.00 -0.12 -0.24 0.00 -0.20 0.25 -0.00 -0.25 0.51 -0.00 -0.01 0.14 0.01 -0.01 0.14 -0.01 -0.00 -0.00 0.00 -0.21 -0.11 0.00 0.39 0.14 -0.00 -0.33 0.10 -0.05 -0.33 0.10 0.05 0.22 -0.12 -0.00 -0.03 0.23 -0.00 0.11 -0.40 0.00 -0.27 0.21 -0.05 -0.27 0.21 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.00 -0.00 0.23 -0.48 -0.10 0.14 0.48 0.10 0.14 0.00 -0.00 0.01 -0.00 0.00 0.09 -0.00 0.00 -0.20 0.16 -0.38 -0.11 -0.16 0.38 -0.11 0.00 0.00 -0.00 0.09 -0.09 -0.00 0.54 0.11 0.00 -0.26 0.19 -0.05 -0.26 0.19 0.05 -0.13 0.08 -0.00 0.12 -0.03 0.00 0.20 -0.47 -0.00 -0.27 0.09 -0.04 -0.28 0.10 0.04 -0.00 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