Gaussian 09 GINC-KIMIK6005 EGARCIA opt freq EM64L-G09RevD.01 22-Feb-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymmempiricaldispersion=gd3 scf=(xqc,maxcyc=512) 56.0202 1 1 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:.2063,-1.8927,.6052;-.3658,-1.4653,1.435;-.0445,-.0045,-.623;.2773,1.1623,-.6154;1.2454,1.2559,-.6979;-.2258,1.9281,.565;.2359,1.4772,1.4493;-1.1944,-1.3778,-.8053;-.2517,-1.1912,-.6334;-1.2865,1.7878,.5756;.0816,2.9462,.4467;1.2474,-1.6654,.702;-.0067,-2.9346,.4866; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2026.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosym 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=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 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=7,6=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 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 7 8 9 10 11 12 13 12 1 1 16 1 12 1 1 16 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 3 3 4 4 6 6 6 8 2 9 12 13 4 9 5 6 7 10 11 9 1.0948 1.4953 1.07 1.07 1.2104 1.2047 0.9761 1.4943 1.0948 1.07 1.07 0.9762 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 9 9 12 3 3 5 4 4 4 7 7 10 1 1 3 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 9 12 13 12 13 13 5 6 6 7 10 11 10 11 11 3 8 8 106.534 110.9112 111.1069 105.8618 107.6961 114.2448 110.8319 114.1762 110.5768 106.5605 105.9262 107.6752 110.857 111.0988 114.2444 113.7204 110.6083 110.8487 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|estimate D2E/DX2|estimate D2E/DX2 A19 A20 4 4 3 3 9 9 12 12 -1 -2 175.8284 estimate D2E/DX2|estimate D2E/DX2 184.263 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 12 12 13 13 5 5 6 6 3 3 3 5 5 5 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 3 8 3 8 3 8 1 8 1 8 7 10 11 7 10 11 61.7304 -63.7588 -56.3949 178.1159 -178.9937 55.5171 69.4454 -163.8749 -55.0599 71.6197 63.0311 -55.0761 -177.6991 -62.7657 179.127 56.504 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 3.00e-01 1.00e-07 1.00e-06 58 100 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= 74 RedAO= T EigKep= 1.46D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Berny optimization. local minimum Step number 12 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00318 0.00420 0.01961 0.02067 0.03522 0.04792 0.06312 0.07377 0.07457 0.07864 0.08989 0.12397 0.13850 0.14887 0.15954 0.16001 0.16005 0.16361 0.16829 0.18219 0.22959 0.24793 0.29895 0.32994 0.34271 0.34344 0.37225 0.37235 0.37325 0.41642 0.52129 0.52421 -1.15064853e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.06367 2.76681 2.05816 2.05903 2.28287 2.27480 1.84324 2.76573 2.06369 2.05857 2.05911 1.84374 1.92670 1.93583 1.94079 1.84704 1.88469 1.92590 1.93350 2.00354 1.93630 1.92731 1.84684 1.88559 1.93476 1.94117 1.92531 2.00310 1.93445 1.92892 3.16686 3.16730 1.14109 -1.05910 -0.95474 3.12826 -3.01708 1.06592 1.36982 -2.70268 -0.85052 1.36016 1.15803 -0.93673 -2.99873 -1.05037 3.13806 1.07607 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00002 -0.00018 0.00017 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00005 0.00003 0.00001 0.00001 -0.00008 0.00007 -0.00010 -0.00001 -0.00005 -0.00002 -0.00003 0.00009 0.00005 -0.00005 -0.00012 -0.00007 0.00008 0.00007 -0.00004 0.00050 0.00055 0.00045 0.00049 0.00053 0.00057 0.00035 0.00022 0.00037 0.00024 0.00003 -0.00003 0.00005 0.00003 -0.00004 0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00026 0.00027 0.00000 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00005 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00007 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00005 -0.00014 -0.00009 0.00020 0.00014 0.00024 0.00017 0.00021 0.00015 -0.00011 -0.00008 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00044 0.00043 0.00001 0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00007 0.00008 -0.00017 0.00000 -0.00002 -0.00005 -0.00004 0.00007 0.00003 -0.00001 -0.00014 -0.00005 0.00013 -0.00007 -0.00013 0.00071 0.00068 0.00069 0.00066 0.00075 0.00072 0.00024 0.00014 0.00034 0.00024 0.00003 -0.00002 0.00003 0.00006 0.00001 0.00006 2.06367 2.76683 2.05816 2.05904 2.28243 2.27523 1.84325 2.76584 2.06367 2.05857 2.05911 1.84374 1.92672 1.93583 1.94079 1.84705 1.88473 1.92583 1.93358 2.00337 1.93630 1.92729 1.84680 1.88556 1.93483 1.94120 1.92530 2.00296 1.93441 1.92905 3.16679 3.16716 1.14180 -1.05841 -0.95405 3.12893 -3.01633 1.06665 1.37006 -2.70255 -0.85018 1.36040 1.15805 -0.93676 -2.99870 -1.05031 3.13807 1.07613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.001708 0.000493 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.943095e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 3 3 4 4 6 6 6 8 2 9 12 13 4 9 5 6 7 10 11 9 1.092 1.4641 1.0891 1.0896 1.208 1.2038 0.9754 1.4636 1.0921 1.0893 1.0896 0.9757 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 9 9 12 3 3 5 4 4 4 7 7 10 1 1 3 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 9 12 13 12 13 13 5 6 6 7 10 11 10 11 11 3 8 8 110.3917 110.9148 111.1993 105.8277 107.985 110.346 110.7816 114.7944 110.9419 110.4269 105.8164 108.0365 110.8534 111.2208 110.312 114.7693 110.8359 110.519 -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|-DE/DX = 0.0|-DE/DX = 0.0 A19 4 3 9 12 -1 181.4476 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 12 12 13 13 5 5 6 6 3 3 3 5 5 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 3 8 3 8 3 8 1 8 1 8 7 10 11 7 10 65.3796 -60.6817 -54.7024 179.2364 -172.8657 61.073 78.4852 -154.8523 -48.7312 77.9313 66.35 -53.6709 -171.8143 -60.1815 179.7976 -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 1 (5D, 7F) 1 6 2 3 5 7 8 10 11 12 13 4 9 6-31G* 0.10000e-02 0.10000e-05 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 13 13 13 1.00e+00 60 F Grimme-D3 -0.0061519055 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:.2063,-1.8927,.6052;-.3658,-1.4653,1.435;-.0445,-.0045,-.623;.2773,1.1623,-.6154;1.2454,1.2559,-.6979;-.2258,1.9281,.565;.2359,1.4772,1.4493;-1.1944,-1.3778,-.8053;-.2517,-1.1913,-.6334;-1.2865,1.7879,.5757;.0816,2.9462,.4467;1.2474,-1.6654,.702;-.0067,-2.9346,.4866; 0.000000 1.094821 0.000000 2.266424 2.544126 0.000000 3.290579 3.394397 1.210386 0.000000 3.562558 3.814511 1.805046 0.976124 0.000000 3.845423 3.505986 2.275843 1.494307 2.052091 0.000000 3.474203 3.003474 2.562999 2.089039 2.382983 1.094783 0.000000 2.053452 2.390217 1.800417 2.941779 3.591789 3.707468 3.909047 0.000000 1.495328 2.089602 1.204712 2.412303 2.869535 3.341757 3.420000 0.976233 0.000000 3.971900 3.488425 2.488381 2.062845 2.883620 1.070000 1.782578 3.454995 3.377506 0.000000 4.843106 4.542914 3.141184 2.085372 2.349784 1.070000 1.785166 4.678987 4.289070 1.797237 0.000000 1.070000 1.783190 2.486575 3.266845 3.239418 3.886157 3.384883 2.883946 2.062893 4.284998 4.763459 0.000000 1.070000 1.785284 3.133333 4.251962 4.531133 4.868271 4.522150 2.345862 2.086529 4.893576 5.881555 1.797241 0.000000 13.5241342 2.9209634 2.6489771 -1.10041 -0.75848 -0.75094 -0.64482 -0.58437 -0.55156 -0.50197 -0.49634 -0.49306 -0.46101 -0.42533 -0.38973 -0.36722 -0.00424 0.03723 0.07687 0.09818 0.10713 0.11259 0.13614 0.13996 0.14414 0.15575 0.23487 0.44317 0.47028 0.47785 0.50681 0.50964 0.56939 0.65822 0.73471 0.77370 0.79052 0.81502 0.83582 0.84260 0.86644 0.88410 0.92476 0.93402 0.97846 0.99807 1.02303 1.06438 1.10423 1.27763 1.40256 1.42418 1.48686 1.50410 1.55496 1.61382 1.72334 1.89133 1.89843 2.00310 2.01564 2.05072 2.09908 2.21837 2.22087 2.22466 2.25265 2.32714 2.33699 2.64328 2.68543 2.78758 -0.0916 -0.1597 1.0728 1.0884 -17.8224 -10.2870 -23.4720 3.9311 0.3537 0.2915 -0.6286 6.9068 -6.2782 3.9311 0.3537 0.2915 0.4401 -0.9893 -2.5094 -0.8038 0.0975 -5.5294 -0.4852 -0.8178 5.3533 -5.4070 -32.6843 -345.4663 -89.2525 11.8535 0.3420 15.0264 1.3588 0.6505 0.8856 -67.5302 -18.8083 -85.4332 0.5237 1.2067 5.1504 0 0 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:.1428,-1.9062,.6118;-.4657,-1.5601,1.4499;.0281,-.0077,-.5932;.2687,1.1759,-.6144;1.2164,1.3335,-.7829;-.1829,1.9153,.5652;.3755,1.6004,1.4493;-1.1528,-1.3376,-.8407;-.2167,-1.1862,-.6113;-1.242,1.6843,.6729;-.0456,2.9785,.37;1.1971,-1.6934,.7828;-.0044,-2.9706,.4312; 0.000000 1.092050 0.000000 2.251575 2.613040 0.000000 3.319531 3.505216 1.208044 0.000000 3.686956 4.023385 1.801925 0.975401 0.000000 3.835670 3.597337 2.254839 1.463563 2.028276 0.000000 3.612743 3.270493 2.622645 2.109561 2.400154 1.092055 0.000000 2.027762 2.401798 1.795645 2.896487 3.570886 3.674010 4.026329 0.000000 1.464132 2.109617 1.203772 2.411490 2.903793 3.317304 3.515914 0.975665 0.000000 3.848807 3.425234 2.465561 2.048851 2.878589 1.089350 1.796171 3.380901 3.307592 0.000000 4.894318 4.684129 3.138528 2.077707 2.372283 1.089636 1.800367 4.617335 4.282123 1.788317 0.000000 1.089132 1.796650 2.470164 3.323776 3.407917 3.869718 3.459533 2.878343 2.049329 4.167797 4.851949 0.000000 1.089592 1.800095 3.135170 4.285076 4.635705 4.891016 4.698401 2.367172 2.077511 4.822691 5.949553 1.788471 0.000000 13.9333223 2.9180928 2.6311226 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= 78 78 78 78 78 MxSgAt= 13 MxSgA2= 13. 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= 74 RedAO= T EigKep= 1.46D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 78 78 78 78 78 MxSgAt= 13 MxSgA2= 13. 1 -3.60472511e-02 -6.28358481e-02 4.22056404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 6 1 1 8 1 6 1 1 8 1 1 1 1 -0.024907909 0.024649247 -0.005329778 0.003090495 -0.003999399 0.001986675 0.004738474 -0.001187540 0.001146718 -0.008581133 0.008009589 0.004501553 -0.000975698 -0.000275748 0.000638517 0.023107820 -0.026179838 -0.003027690 -0.002937662 0.004291439 0.001707950 0.000903359 -0.000284369 0.000883910 0.004073455 -0.006181202 0.004646513 -0.012987628 0.001319550 -0.001783093 0.000129316 0.013306324 -0.002429771 0.013225000 -0.000276094 -0.000611235 0.001122110 -0.013191959 -0.002330269 0.026179838 0.009500008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -231.869076564870 -231.869076967233 -0.000000402362 -231.869076965649 0.000000001584 -231.869076974749 -0.000000009100 -231.869076974788 -0.000000000039 -231.869076974790 -0.000000000003 -231.869076975 6 2.303838742067e+02 -8.218590266434e+02 2.160898790033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=8242586. IVT= 38856 IEndB= 38856 NGot= 5502926848 MDV= 5499036293 LenX= 5499036293 LenY= 5499029768 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT914.800S 2023-02-22T15:45:07.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H O H C H H O H H H H -0.236248 0.205552 0.535287 -0.674098 0.487362 -0.233726 0.203802 0.488075 -0.672976 0.222187 0.225452 0.222250 0.227079 1.00000 -1.10982 -0.75779 -0.74900 -0.64967 -0.58895 -0.55972 -0.50394 -0.49839 -0.49566 -0.44810 -0.42033 -0.38967 -0.36843 0.00004 0.04097 0.08185 0.10662 0.11193 0.11504 0.12864 0.13980 0.14709 0.14778 0.23650 0.44025 0.47275 0.47764 0.51310 0.51726 0.59331 0.65797 0.72382 0.76632 0.78923 0.81695 0.83277 0.83452 0.86004 0.86808 0.91671 0.92783 0.97171 0.99651 1.02131 1.06688 1.10260 1.26844 1.40962 1.42890 1.48481 1.50079 1.55863 1.61349 1.71389 1.92458 1.93059 2.00434 2.01934 2.03383 2.08577 2.22464 2.23470 2.25061 2.26763 2.33261 2.33920 2.65310 2.69305 2.79641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H O H C H H O H H H H -0.237984 0.206162 0.537999 -0.661822 0.489626 -0.237466 0.205757 0.490053 -0.661110 0.214768 0.219020 0.215498 0.219498 1.00000 -7.83149024e-03 -1.45158030e-03 2.72531585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0199 -0.0037 0.6927 0.6930 -18.3487 -10.4631 -22.9194 4.2313 0.1160 0.0073 -1.1050 6.7806 -5.6756 4.2313 0.1160 0.0073 0.5254 0.0882 -3.6776 -0.2551 0.3747 -5.7479 -0.2131 -0.4865 3.7373 -5.7759 -32.4697 -353.6807 -88.3813 9.4593 0.6738 10.8516 1.0424 1.1734 2.1114 -69.6330 -17.6401 -85.0619 0.3598 0.5365 5.5352 0 -231.869077 9.813E-9 1.918E-5 -0.8215285,5.0412331,-4.2197046,3.1458941,0.0862075,0.0053933 C01 [X(C2H9O2)] -0.0120224 -0.0014128 0.2625394 0.000008088 -0.000007371 -0.000013896 0.000012212 -0.000000925 0.000009685 0.000009872 0.000088615 -0.000001918 -0.000012569 -0.000036985 -0.000005000 -0.000010310 -0.000004666 -0.000011966 -0.000004120 0.000010351 0.000000731 0.000009831 0.000002214 -0.000001195 -0.000008112 0.000001854 0.000009310 -0.000019946 -0.000049235 0.000008819 0.000014919 -0.000004106 0.000009844 0.000007913 -0.000009898 0.000002619 -0.000005574 0.000002105 -0.000010557 -0.000002203 0.000008048 0.000003525 56.0202 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:.1428,-1.9062,.6118;-.4657,-1.5601,1.4499;.0281,-.0077,-.5932;.2687,1.1759,-.6144;1.2164,1.3335,-.7829;-.1829,1.9153,.5652;.3755,1.6004,1.4493;-1.1528,-1.3376,-.8407;-.2167,-1.1862,-.6113;-1.242,1.6843,.6729;-.0456,2.9785,.37;1.1971,-1.6934,.7828;-.0044,-2.9706,.4312; Gaussian 09 GINC-KIMIK6005 EGARCIA optfreq EM64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:.1428,-1.9062,.6118;-.4657,-1.5601,1.4499;.0281,-.0077,-.5932;.2687,1.1759,-.6144;1.2164,1.3335,-.7829;-.1829,1.9153,.5652;.3755,1.6004,1.4493;-1.1528,-1.3376,-.8407;-.2167,-1.1862,-.6113;-1.242,1.6843,.6729;-.0456,2.9785,.37;1.1971,-1.6934,.7828;-.0044,-2.9706,.4312; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 12 1 1 16 1 12 1 1 16 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 0 1 1 1 1 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-2027.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 3 3 4 4 6 6 6 8 2 9 12 13 4 9 5 6 7 10 11 9 1.092 1.4641 1.0891 1.0896 1.208 1.2038 0.9754 1.4636 1.0921 1.0893 1.0896 0.9757 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 9 9 12 3 3 5 4 4 4 7 7 10 1 1 3 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 9 12 13 12 13 13 5 6 6 7 10 11 10 11 11 3 8 8 110.3917 110.9148 111.1993 105.8277 107.985 110.346 110.7816 114.7944 110.9419 110.4269 105.8164 108.0365 110.8534 111.2208 110.312 114.7693 110.8359 110.519 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 4 4 3 3 9 9 12 12 -1 -2 181.4476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4727 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 12 12 13 13 5 5 6 6 3 3 3 5 5 5 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 3 8 3 8 3 8 1 8 1 8 7 10 11 7 10 11 65.3796 -60.6817 -54.7024 179.2364 -172.8657 61.073 78.4852 -154.8523 -48.7312 77.9313 66.35 -53.6709 -171.8143 -60.1815 179.7976 61.6542 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 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. 0.00130 0.00210 0.00230 0.00816 0.01162 0.01259 0.03435 0.04887 0.06447 0.06461 0.06567 0.06587 0.07327 0.08264 0.10577 0.11444 0.13767 0.13809 0.19067 0.19163 0.19774 0.19958 0.23610 0.33203 0.33543 0.34962 0.35090 0.35613 0.35629 0.36338 0.36438 0.49389 0.49566 Angle between quadratic step and forces= 23.23 degrees. 1 2 0.00085862 0.00000037 0.00000036 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.06367 2.76681 2.05816 2.05903 2.28287 2.27480 1.84324 2.76573 2.06369 2.05857 2.05911 1.84374 1.92670 1.93583 1.94079 1.84704 1.88469 1.92590 1.93350 2.00354 1.93630 1.92731 1.84684 1.88559 1.93476 1.94117 1.92531 2.00310 1.93445 1.92892 3.16686 3.16730 1.14109 -1.05910 -0.95474 3.12826 -3.01708 1.06592 1.36982 -2.70268 -0.85052 1.36016 1.15803 -0.93673 -2.99873 -1.05037 3.13806 1.07607 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00007 -0.00046 0.00001 0.00004 -0.00509 0.00506 0.00008 0.00044 -0.00006 -0.00005 -0.00009 -0.00009 0.00023 -0.00029 -0.00024 0.00010 0.00039 -0.00015 -0.00030 -0.00063 0.00033 -0.00016 -0.00016 -0.00037 0.00021 0.00019 0.00026 0.00054 -0.00025 0.00028 0.00008 -0.00017 0.00032 -0.00029 0.00048 -0.00012 0.00041 -0.00019 -0.00049 -0.00023 -0.00020 0.00006 -0.00035 -0.00042 -0.00045 0.00030 0.00023 0.00020 0.00007 -0.00046 0.00001 0.00004 -0.00509 0.00506 0.00008 0.00044 -0.00006 -0.00005 -0.00009 -0.00009 0.00023 -0.00029 -0.00024 0.00010 0.00039 -0.00015 -0.00030 -0.00063 0.00033 -0.00016 -0.00016 -0.00037 0.00021 0.00019 0.00026 0.00054 -0.00025 0.00028 0.00008 -0.00017 0.00032 -0.00029 0.00048 -0.00012 0.00041 -0.00019 -0.00049 -0.00023 -0.00020 0.00006 -0.00035 -0.00042 -0.00045 0.00030 0.00023 0.00020 2.06375 2.76635 2.05817 2.05907 2.27778 2.27986 1.84332 2.76617 2.06363 2.05852 2.05902 1.84365 1.92693 1.93554 1.94055 1.84714 1.88509 1.92575 1.93320 2.00291 1.93663 1.92715 1.84668 1.88522 1.93497 1.94136 1.92557 2.00364 1.93420 1.92920 3.16694 3.16713 1.14141 -1.05938 -0.95425 3.12814 -3.01666 1.06573 1.36933 -2.70292 -0.85072 1.36021 1.15768 -0.93715 -2.99917 -1.05006 3.13830 1.07627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.005085 0.000859 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.377047e-07 Grimme-D3 -0.0060245765 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.092050 0.000000 2.251575 2.613040 0.000000 3.319531 3.505216 1.208044 0.000000 3.686956 4.023385 1.801925 0.975401 0.000000 3.835670 3.597337 2.254839 1.463563 2.028276 0.000000 3.612743 3.270493 2.622645 2.109561 2.400154 1.092055 0.000000 2.027762 2.401798 1.795645 2.896487 3.570886 3.674010 4.026329 0.000000 1.464132 2.109617 1.203772 2.411490 2.903793 3.317304 3.515914 0.975665 0.000000 3.848807 3.425234 2.465561 2.048851 2.878589 1.089350 1.796171 3.380901 3.307592 0.000000 4.894318 4.684129 3.138528 2.077707 2.372283 1.089636 1.800367 4.617335 4.282123 1.788317 0.000000 1.089132 1.796650 2.470164 3.323776 3.407917 3.869718 3.459533 2.878343 2.049329 4.167797 4.851949 0.000000 1.089592 1.800095 3.135170 4.285076 4.635705 4.891016 4.698401 2.367172 2.077511 4.822691 5.949553 1.788471 0.000000 13.9333223 2.9180928 2.6311226 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= 74 RedAO= T EigKep= 1.46D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 78 78 78 78 78 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -231.869076974791 -231.869076975 1 2.303838756960e+02 -8.218590210030e+02 2.160898718736e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=8242586. IVT= 38856 IEndB= 38856 NGot= 5502926848 MDV= 5499036293 LenX= 5499036293 LenY= 5499029768 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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. MDV= 5502926640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=8141389. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.40D-15 2.38D-09 XBig12= 1.56D+01 1.44D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.40D-15 2.38D-09 XBig12= 5.32D-01 1.86D-01. 39 vectors produced by pass 2 Test12= 2.40D-15 2.38D-09 XBig12= 4.45D-03 1.95D-02. 39 vectors produced by pass 3 Test12= 2.40D-15 2.38D-09 XBig12= 4.00D-06 4.71D-04. 36 vectors produced by pass 4 Test12= 2.40D-15 2.38D-09 XBig12= 1.59D-09 6.18D-06. 6 vectors produced by pass 5 Test12= 2.40D-15 2.38D-09 XBig12= 3.98D-13 9.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 198 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 35.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 33.894 1.650 40.123 0.066 -0.031 31.281 37.713 2.075 40.171 0.073 0.017 34.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT207.100S 2023-02-22T15:45:18.000 -1.10982 -0.75779 -0.74900 -0.64967 -0.58895 -0.55972 -0.50394 -0.49839 -0.49566 -0.44810 -0.42033 -0.38967 -0.36843 0.00004 0.04097 0.08185 0.10662 0.11193 0.11504 0.12864 0.13980 0.14709 0.14778 0.23650 0.44025 0.47275 0.47764 0.51310 0.51726 0.59331 0.65797 0.72382 0.76632 0.78923 0.81695 0.83277 0.83452 0.86004 0.86808 0.91671 0.92783 0.97171 0.99651 1.02131 1.06688 1.10260 1.26844 1.40962 1.42890 1.48481 1.50079 1.55863 1.61349 1.71389 1.92458 1.93059 2.00434 2.01934 2.03383 2.08577 2.22464 2.23470 2.25061 2.26763 2.33261 2.33920 2.65310 2.69305 2.79641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H O H C H H O H H H H -0.237984 0.206162 0.537999 -0.661822 0.489626 -0.237466 0.205758 0.490053 -0.661110 0.214768 0.219020 0.215498 0.219498 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 9 C O C O 0.403174 -0.172196 0.402080 0.366943 1.00000 -7.83144692e-03 -1.45157972e-03 2.72531662e-01 3.38939931e+01 1.65041178e+00 4.01231038e+01 6.58721514e-02 -3.07898465e-02 3.12808720e+01 -65.0772 -24.1684 -0.0013 0.0010 0.0011 17.7580 98.7190 127.7990 171.1595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 64.5050 126.2303 170.0352 180.2295 192.1975 522.9453 539.4740 642.1695 658.4128 991.7349 1000.2535 1073.4941 1108.4815 1186.5652 1197.4873 1368.9996 1386.5213 1476.6449 1502.8890 1515.1230 1515.9993 1518.3493 1528.6240 1535.4546 1748.4541 3095.8746 3097.9663 3193.0081 3195.7573 3215.1901 3216.6267 3706.6117 3712.5923 2.1910 2.5738 1.0700 1.9236 1.5321 1.0862 5.2254 1.1602 1.2538 2.7746 6.1435 1.1288 1.0902 1.2408 1.2592 1.2943 1.2859 1.0927 1.1070 1.0530 1.0559 1.0516 1.0440 1.1067 1.0514 1.0303 1.0291 1.1085 1.1097 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