Gaussian 16 GINC-KIMIK2059 LMORAN ch3f-sch2ch3_6311+Gd AM64L-G16RevA.03 2-Apr-2021 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 13 13 30 30 150 (5D, 7F) 6-311+G(d) 33 33 C1[X(C3H8ClS)] C1[X(C3H8ClS)] RB3LYP 6-311+G(d) FOpt #p opt=maxstep=8 freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym) 103.5501 -1 1 AuxInfo=1/0/N:10,7,6;1,5/CRV:3.1;/rA:13CHHHClS1CHHCHHH/rB:s1;s1;s1;s1;;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-8837.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=maxstep=8 freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=dichl 1/8=8,18=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 1/8=8,18=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 1/8=8,18=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 ch3f-sch2ch3_6311+Gd 1 2 3 4 5 6 7 8 9 10 11 12 13 12 1 1 1 35 32 12 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 3 0 0 1 1 0 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/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 4 6 7 7 7 10 10 10 2 3 4 5 6 6 7 8 9 10 11 12 13 1.0887 1.0892 1.0887 1.4215 3.2257 3.3044 1.8554 1.0968 1.0969 1.5281 1.0996 1.095 1.095 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 4 1 1 2 2 4 6 6 6 8 8 9 7 7 7 11 11 12 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 3 4 5 4 5 5 6 6 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 110.8986 110.9263 108.0102 110.9187 107.9704 107.978 96.8068 92.5368 31.8569 163.1869 159.6038 109.281 109.2899 114.0782 106.1818 108.8615 108.8498 111.5017 111.0336 111.0262 107.8554 107.8646 107.3833 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|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 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 4 5 2 3 5 1 1 1 1 2 2 2 4 4 4 6 6 6 8 8 8 9 9 9 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 4 7 2 7 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 69.7688 -53.9546 -172.1054 51.6743 -72.0376 169.8447 28.1283 -116.343 -27.9418 123.2224 -160.8672 -45.0663 77.029 80.7825 -163.4166 -41.3213 179.8549 -59.8429 59.546 57.5209 177.8231 -62.788 -57.8084 62.4939 -178.1172 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|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 155 A 150 A 251 155 244.6217455102 13 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= 150 RedAO= T EigKep= 1.13D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Berny optimization. local minimum Step number 20 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00107 0.00228 0.00298 0.00397 0.02682 0.03832 0.04643 0.05314 0.05474 0.05559 0.06046 0.07788 0.09424 0.11916 0.12011 0.12664 0.12971 0.16000 0.16010 0.16040 0.20948 0.22021 0.22726 0.29604 0.31983 0.33729 0.34010 0.34032 0.34237 0.34243 0.34728 0.37571 -8.08133345e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2.05145 2.05228 2.05189 3.45774 6.10566 6.27781 3.50598 2.07280 2.07277 2.88889 2.07831 2.06957 2.06964 1.93547 1.93660 1.88561 1.93656 1.88393 1.88338 1.69373 1.60722 0.55236 2.80801 2.85328 1.90740 1.90741 1.99124 1.85331 1.89982 1.89963 1.94574 1.93715 1.93699 1.88305 1.88336 1.87479 1.20854 -0.95205 -3.01333 0.90562 -1.25434 2.96826 0.49367 -2.19346 -0.48985 2.12176 -2.73927 -0.71803 1.41282 1.34660 -2.91536 -0.78450 3.13805 -1.04542 1.03804 1.00279 3.10251 -1.09721 -1.01001 1.08970 -3.11002 0.00000 -0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00000 -0.00006 -0.00017 -0.00015 -0.00031 -0.00055 -0.00091 -0.00018 0.00003 0.00003 0.00004 0.00000 -0.00000 0.00001 0.00009 -0.00010 0.00003 0.00005 0.00005 -0.00011 -0.00052 -0.00031 0.00002 0.00010 0.00045 0.00008 0.00007 0.00010 -0.00008 -0.00013 -0.00005 -0.00008 0.00007 0.00006 -0.00000 -0.00003 -0.00003 -0.00072 -0.00077 -0.00060 0.00084 0.00077 0.00075 0.00034 -0.00159 -0.00038 0.00122 0.00154 0.00153 0.00158 -0.00181 -0.00182 -0.00177 0.00048 0.00047 0.00053 0.00040 0.00040 0.00045 0.00060 0.00060 0.00065 0.00004 0.00014 0.00005 0.00012 0.00019 -0.00049 -0.00012 0.00001 0.00000 -0.00003 -0.00000 0.00001 0.00000 -0.00006 0.00004 -0.00003 -0.00003 -0.00006 0.00014 0.00003 0.00036 0.00004 0.00019 -0.00011 0.00003 0.00007 -0.00010 -0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00007 0.00003 0.00004 -0.00000 0.00049 0.00054 0.00036 -0.00034 -0.00027 -0.00026 -0.00019 -0.00031 0.00019 0.00087 -0.00044 -0.00038 -0.00043 -0.00121 -0.00115 -0.00120 -0.00041 -0.00036 -0.00043 -0.00041 -0.00036 -0.00043 -0.00041 -0.00036 -0.00043 -0.00002 -0.00003 -0.00010 -0.00019 -0.00035 -0.00140 -0.00030 0.00004 0.00004 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00000 0.00002 -0.00001 0.00002 -0.00049 0.00006 0.00006 0.00028 0.00032 0.00012 0.00014 0.00000 -0.00008 -0.00010 -0.00008 -0.00004 0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00023 -0.00024 -0.00023 0.00051 0.00050 0.00049 0.00014 -0.00190 -0.00019 0.00208 0.00111 0.00115 0.00115 -0.00302 -0.00298 -0.00297 0.00007 0.00011 0.00010 -0.00001 0.00004 0.00002 0.00019 0.00024 0.00022 2.05143 2.05225 2.05180 3.45755 6.10531 6.27641 3.50568 2.07284 2.07281 2.88891 2.07831 2.06958 2.06965 1.93550 1.93654 1.88561 1.93657 1.88392 1.88340 1.69324 1.60728 0.55243 2.80829 2.85360 1.90752 1.90755 1.99124 1.85323 1.89972 1.89955 1.94570 1.93720 1.93698 1.88307 1.88336 1.87475 1.20831 -0.95228 -3.01356 0.90613 -1.25384 2.96875 0.49381 -2.19536 -0.49005 2.12385 -2.73816 -0.71689 1.41397 1.34358 -2.91833 -0.78747 3.13812 -1.04531 1.03814 1.00279 3.10254 -1.09719 -1.00982 1.08994 -3.10979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.001667 0.000496 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.632459e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 4 6 7 7 7 10 10 10 2 3 4 5 6 6 7 8 9 10 11 12 13 1.0856 1.086 1.0858 1.8298 3.231 3.3221 1.8553 1.0969 1.0969 1.5287 1.0998 1.0952 1.0952 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 4 1 1 2 2 4 6 6 6 8 8 9 7 7 7 11 11 12 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 3 4 5 4 5 5 6 6 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 110.8943 110.9589 108.0374 110.9566 107.9414 107.9096 97.0436 92.0871 31.6481 160.887 163.4808 109.286 109.2866 114.0894 106.187 108.8518 108.8409 111.4827 110.9906 110.9814 107.8905 107.9084 107.4173 -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|-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 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 4 5 2 3 5 1 1 1 1 2 2 2 4 4 4 6 6 6 8 8 8 9 9 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 6 6 6 6 6 6 4 7 2 7 8 9 10 8 9 10 11 12 13 11 12 13 11 12 69.2442 -54.5482 -172.6512 51.8883 -71.8684 170.0688 28.2854 -125.676 -28.0665 121.5681 -156.9484 -41.1404 80.9488 77.1543 -167.0377 -44.9485 179.7968 -59.8984 59.4756 57.4559 177.7606 -62.8654 -57.8696 62.4352 -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|-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 -0.0056507309 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 0 0 0 103.5501 AuxInfo=1/0/N:10,7,6;1,5/CRV:3.1;/rA:13CHHHClS1CHHCHHH/rB:s1;s1;s1;s1;;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 1.088716 0.000000 1.089163 1.793755 0.000000 1.088738 1.793704 1.793990 0.000000 1.421452 2.040293 2.040127 2.039905 0.000000 3.524629 3.225714 3.535295 3.304419 4.930931 0.000000 5.319509 5.030520 5.155601 5.084787 6.738469 1.855409 0.000000 5.910024 5.649352 5.872346 5.501243 7.308168 2.447367 1.096847 0.000000 5.826263 5.359774 5.679529 5.738714 7.220757 2.447516 1.096887 1.754086 0.000000 5.845405 5.763741 5.414021 5.652647 7.245883 2.844514 1.528135 2.149883 2.149761 0.000000 6.939163 6.822538 6.505807 6.734655 8.342357 3.822089 2.185421 2.491633 2.493277 1.099589 0.000000 5.626580 5.543156 5.043681 5.626583 6.983162 3.057276 2.176097 3.069373 2.514011 1.095007 1.773837 0.000000 5.709699 5.821743 5.256750 5.378564 7.069887 3.054639 2.176027 2.515998 3.069325 1.095037 1.773966 1.764830 0.000000 C3H8ClS(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 103.5501 AuxInfo=1/0/N:10,7,6;1,5/CRV:3.1;/rA:13CHHHClS1CHHCHHH/rB:s1;s1;s1;s1;;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;; 12.0395742 0.5531814 0.5342868 -101.51142 -88.72082 -10.16815 -10.14349 -10.12812 -9.43986 -7.80603 -7.20306 -7.19335 -7.19334 -5.77063 -5.76309 -5.76297 -0.95339 -0.73121 -0.61981 -0.61221 -0.52008 -0.47416 -0.47405 -0.43331 -0.41167 -0.38273 -0.33859 -0.31893 -0.26140 -0.25718 -0.25580 -0.14864 -0.14713 0.01826 0.02983 0.04771 0.04963 0.05221 0.05711 0.07000 0.07453 0.08971 0.09782 0.10151 0.11128 0.11538 0.12854 0.13505 0.14085 0.14809 0.15627 0.16181 0.16915 0.18881 0.19455 0.19757 0.21280 0.22302 0.22749 0.24393 0.26125 0.27853 0.29375 0.32745 0.38495 0.39042 0.39088 0.43455 0.44842 0.45906 0.46454 0.46535 0.46593 0.48575 0.49201 0.52285 0.56930 0.58931 0.59451 0.60237 0.63877 0.64815 0.66452 0.67302 0.68580 0.72933 0.77004 0.78511 0.83904 0.84198 0.87146 0.89140 0.89228 0.89538 0.91272 0.93246 0.95185 0.96390 1.01529 1.07960 1.12581 1.27418 1.29654 1.36983 1.56315 1.56645 1.57298 1.57450 1.65840 1.66426 1.66724 1.66805 1.72302 1.79754 1.80096 1.81402 1.92440 1.98777 2.05097 2.09864 2.28147 2.28240 2.40666 2.45212 2.45328 2.51022 2.51301 2.51975 2.53671 2.54943 2.61126 2.96141 3.09754 3.14821 3.14948 3.15272 3.18449 3.18631 3.46886 3.80390 7.88049 9.94262 17.43058 17.43790 17.55562 23.47332 23.58461 23.68537 25.86057 25.86225 26.49195 189.03086 215.97939 1-A. -3.6037 2.7120 -0.2338 4.5162 -69.4081 -57.0446 -54.0786 2.9832 -0.4353 0.0927 -9.2310 3.1325 6.0985 2.9832 -0.4353 0.0927 1.3764 12.7577 -0.3452 -19.5202 -1.2089 -0.5460 -13.1613 3.4387 -1.0778 0.1003 -2723.0677 -223.9976 -104.8758 -7.2710 -1.0372 3.7670 -0.1382 -2.8472 0.9180 -471.6887 -435.7414 -52.7697 -0.1007 1.0129 2.9637 0 0 0 0 0 0 0 0 0 0 0 0 0 103.5501 AuxInfo=1/0/N:10,7,6;1,5/CRV:3.1;/rA:13CHHHClS1CHHCHHH/rB:s1;s1;s1;s1;;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 1.085579 0.000000 1.086020 1.788536 0.000000 1.085816 1.789062 1.789401 0.000000 1.829758 2.399290 2.398274 2.397696 0.000000 3.532406 3.230976 3.535428 3.322073 5.345200 0.000000 5.336474 5.020872 5.175129 5.127985 7.161499 1.855284 0.000000 5.929142 5.655462 5.882076 5.542247 7.734277 2.447345 1.096881 0.000000 5.820478 5.321549 5.697819 5.749556 7.607076 2.447341 1.096863 1.754154 0.000000 5.892231 5.762528 5.457892 5.749539 7.698203 2.845065 1.528734 2.150308 2.150154 0.000000 6.983525 6.815912 6.551321 6.828994 8.792648 3.822566 2.185870 2.491460 2.493883 1.099795 0.000000 5.672220 5.526719 5.100732 5.724760 7.419555 3.057824 2.176211 3.069517 2.513481 1.095171 1.774534 0.000000 5.778414 5.845761 5.300588 5.509247 7.544659 3.054086 2.176121 2.516351 3.069444 1.095205 1.774763 1.765483 0.000000 C3H8ClS(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 103.5501 AuxInfo=1/0/N:10,7,6;1,5/CRV:3.1;/rA:13CHHHClS1CHHCHHH/rB:s1;s1;s1;s1;;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;; 12.5118544 0.4932068 0.4789500 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= 152 152 152 152 152 MxSgAt= 13 MxSgA2= 13. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 155 A 150 A 150 251 155 30 30 242.8258625916 13 13 13 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 -0.0056875232 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 155 A 150 A 150 251 155 30 30 239.4431996111 13 13 13 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 -0.0057883074 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 155 A 150 A 150 251 155 30 30 234.3160748969 13 13 13 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 -0.0060509752 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 155 A 150 A 150 251 155 30 30 230.7016763054 13 13 13 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 -0.0063354844 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 155 A 150 A 150 251 155 30 30 230.6669990798 13 13 13 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 -0.0062068207 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 155 A 150 A 150 251 155 30 30 230.2714706049 13 13 13 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 -0.0061501211 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 155 A 150 A 150 251 155 30 30 230.1523515919 13 13 13 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 -0.0061677592 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 155 A 150 A 150 251 155 30 30 230.2177634307 13 13 13 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 -0.0061911977 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 155 A 150 A 150 251 155 30 30 230.5903560636 13 13 13 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 -0.0062522890 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 155 A 150 A 150 251 155 30 30 231.2909710126 13 13 13 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 -0.0063347627 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 155 A 150 A 150 251 155 30 30 231.1222985777 13 13 13 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 -0.0063010682 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 155 A 150 A 150 251 155 30 30 231.0645666775 13 13 13 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 -0.0062848389 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 155 A 150 A 150 251 155 30 30 231.1440316899 13 13 13 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 -0.0062885400 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 155 A 150 A 150 251 155 30 30 230.9587603270 13 13 13 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 -0.0062732009 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 155 A 150 A 150 251 155 30 30 230.5739117782 13 13 13 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 -0.0062298123 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 155 A 150 A 150 251 155 30 30 230.4610553675 13 13 13 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 -0.0062186044 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 155 A 150 A 150 251 155 30 30 230.3163771041 13 13 13 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 -0.0062061143 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 155 A 150 A 150 251 155 30 30 230.4877749458 13 13 13 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 -0.0062326810 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 155 A 150 A 150 251 155 30 30 230.5433656652 13 13 13 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 -0.0062381914 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= 150 RedAO= T EigKep= 1.24D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 153 153 153 153 153 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -977.395463550002 -977.485586251301 -0.090122701299 -977.620562725165 -0.134976473863 -977.623587208632 -0.003024483468 -977.624733481484 -0.001146272851 -977.624774825006 -0.000041343523 -977.624776508514 -0.000001683508 -977.624776770429 -0.000000261915 -977.624776778372 -0.000000007942 -977.624776779007 -0.000000000636 -977.624776779038 -0.000000000030 -977.624776779026 0.000000000011 -977.624776779 12 9.764780908990e+02 -2.817824835315e+03 6.191107483469e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 329031822 LenY= 329007356 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. -1.41779660e+00 1.06698539e+00 -9.19969387e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 6 1 1 1 17 16 6 1 1 6 1 1 1 0.340564894 -0.015810105 0.000146227 0.026178598 0.000475357 0.001492755 0.026082597 -0.003019504 0.000595813 0.026043730 -0.000761703 -0.002000667 -0.420380376 0.019284976 -0.000181701 0.001322248 0.000535718 -0.000086093 -0.000522142 -0.000910133 0.000102907 0.000327170 0.000017684 0.000014794 0.000229392 0.000005617 -0.000049510 0.000120635 0.000121035 -0.000020656 0.000216787 0.000013004 -0.000020572 -0.000105537 0.000031852 -0.000114466 -0.000077997 0.000016204 0.000121169 0.420380376 0.087029302 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -977.739110391042 -977.739118839970 -0.000008448927 -977.739118924658 -0.000000084689 -977.739118961867 -0.000000037209 -977.739118966581 -0.000000004714 -977.739118966716 -0.000000000135 -977.739118966716 0.000000000000 -977.739118966732 -0.000000000016 -977.739118967 8 9.754161301030e+02 -2.788900888554e+03 6.052132991966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 329031822 LenY= 329007356 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) PT4728S Fri Apr 2 20:39:08 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H Cl S C H H C H H H -0.987091 0.253559 0.247562 0.252542 0.249453 -1.056752 -0.264945 0.213145 0.215071 -0.806681 0.216202 0.233850 0.234086 -1.00000 -101.52762 -88.72286 -10.19974 -10.14512 -10.12893 -9.44178 -7.80809 -7.20601 -7.19674 -7.19673 -5.77270 -5.76517 -5.76503 -0.83070 -0.73221 -0.65868 -0.61372 -0.52152 -0.42600 -0.42581 -0.41256 -0.39351 -0.38325 -0.33943 -0.31986 -0.28939 -0.28934 -0.26212 -0.15060 -0.14900 0.01579 0.02006 0.02972 0.04798 0.05482 0.06178 0.06768 0.07358 0.08993 0.09416 0.09689 0.10159 0.10793 0.11443 0.12665 0.13444 0.14155 0.15172 0.15765 0.16601 0.16775 0.18802 0.19501 0.19934 0.22201 0.22911 0.23380 0.25611 0.27574 0.29061 0.32668 0.38268 0.38690 0.40794 0.42574 0.43987 0.44316 0.44747 0.48012 0.48311 0.48564 0.48733 0.49659 0.54149 0.60163 0.60645 0.61058 0.63647 0.64823 0.65851 0.66552 0.68271 0.72490 0.77188 0.78293 0.87163 0.87470 0.88777 0.89399 0.89813 0.89848 0.90974 0.92898 0.94867 0.95058 0.96239 1.01562 1.12114 1.16438 1.27281 1.29528 1.37965 1.38255 1.57109 1.57434 1.60669 1.61066 1.65931 1.66302 1.72109 1.78945 1.79626 1.81155 1.81664 1.92448 1.98945 2.05702 2.27263 2.27365 2.42129 2.43450 2.43618 2.49050 2.51181 2.51830 2.52958 2.54789 2.60971 2.95839 3.09205 3.11068 3.11511 3.12156 3.15169 3.18321 3.18496 3.80103 7.87989 9.72879 17.42848 17.43528 17.55340 23.40799 23.47196 23.68298 25.82779 25.82978 26.30401 189.03065 215.71470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H Cl S C H H C H H H -1.015012 0.300612 0.297412 0.299240 0.123457 -1.053932 -0.266091 0.214845 0.217466 -0.803515 0.216814 0.234047 0.234657 -1.00000 -1.11458345e+00 9.89603399e-01 -1.02655032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8330 2.5153 -0.2609 3.7975 -76.2934 -57.3242 -54.6095 3.1258 -0.8286 0.1209 -13.5510 5.4181 8.1328 3.1258 -0.8286 0.1209 23.1370 11.8129 -0.7678 -17.7261 -1.7204 -0.6122 -11.5903 2.7584 -0.9877 0.1651 -3100.5862 -217.6148 -105.7591 -6.7511 -1.8189 4.4228 -0.0653 -3.3111 1.0992 -527.0405 -491.3727 -52.0596 -0.2702 0.1595 3.7753 (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)|(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 -977.739119 8.997E-9 1.796E-5 -10.006519,3.9864594,6.0200595,2.4522436,-0.8621443,0.2119402 C01 [X(C3H8Cl1S1)] -1.1019074 0.9965341 -0.1576997 -0.000007281 -0.000004937 0.000036864 -0.000022849 -0.000009245 -0.000001072 -0.000004734 -0.000001546 -0.000005111 0.000016039 0.000005381 -0.000030762 0.000023777 -0.000000994 -0.000000129 0.000038184 0.000023541 -0.000004459 -0.000070871 -0.000012676 0.000020381 0.000013456 0.000006453 0.000011378 0.000013999 -0.000008802 0.000004482 0.000004766 -0.000001870 -0.000014120 0.000000190 -0.000001898 -0.000004834 -0.000001753 -0.000001007 -0.000007052 -0.000002922 0.000007601 -0.000005566 103.5501 AuxInfo=1/0/N:10,7,6;1,5/CRV:3.1;/rA:13CHHHClS1CHHCHHH/rB:s1;s1;s1;s1;;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2059 LMORAN ch3f-sch2ch3_6311+Gd AM64L-G16RevA.03 33 C1[X(C3H8ClS)] 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 0 0 0 103.5501 AuxInfo=1/0/N:10,7,6;1,5/CRV:3.1;/rA:13CHHHClS1CHHCHHH/rB:s1;s1;s1;s1;;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;; ch3f-sch2ch3_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 1 1 1 35 32 12 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 3 0 0 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 13.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-8838.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 4 6 7 7 7 10 10 10 2 3 4 5 6 6 7 8 9 10 11 12 13 1.0856 1.086 1.0858 1.8298 3.231 3.3221 1.8553 1.0969 1.0969 1.5287 1.0998 1.0952 1.0952 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 4 1 1 2 2 4 6 6 6 8 8 9 7 7 7 11 11 12 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 3 4 5 4 5 5 6 6 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 110.8943 110.9589 108.0374 110.9566 107.9414 107.9096 97.0436 92.0871 31.6481 160.887 163.4808 109.286 109.2866 114.0894 106.187 108.8518 108.8409 111.4827 110.9906 110.9814 107.8905 107.9084 107.4173 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|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 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 4 5 2 3 5 1 1 1 1 2 2 2 4 4 4 6 6 6 8 8 8 9 9 9 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 4 7 2 7 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 69.2442 -54.5482 -172.6512 51.8883 -71.8684 170.0688 28.2854 -125.676 -28.0665 121.5681 -156.9484 -41.1404 80.9488 77.1543 -167.0377 -44.9485 179.7968 -59.8984 59.4756 57.4559 177.7606 -62.8654 -57.8696 62.4352 -178.1908 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|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. 0.00003 0.00017 0.00030 0.00100 0.00260 0.00302 0.00343 0.04141 0.04176 0.04571 0.04578 0.04611 0.06176 0.07368 0.09288 0.10477 0.10580 0.12107 0.12574 0.13961 0.15773 0.17257 0.19328 0.21577 0.28665 0.31432 0.31439 0.31985 0.32713 0.32755 0.33000 0.33761 0.35416 Angle between NR and scaled steps= 16.79 degrees. Angle between quadratic step and forces= 68.74 degrees. 1 2 3 0.01318287 0.00016638 0.00000002 0.00015269 0.00003874 0.00003874 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2.05145 2.05228 2.05189 3.45774 6.10566 6.27781 3.50598 2.07280 2.07277 2.88889 2.07831 2.06957 2.06964 1.93547 1.93660 1.88561 1.93656 1.88393 1.88338 1.69373 1.60722 0.55236 2.80801 2.85328 1.90740 1.90741 1.99124 1.85331 1.89982 1.89963 1.94574 1.93715 1.93699 1.88305 1.88336 1.87479 1.20854 -0.95205 -3.01333 0.90562 -1.25434 2.96826 0.49367 -2.19346 -0.48985 2.12176 -2.73927 -0.71803 1.41282 1.34660 -2.91536 -0.78450 3.13805 -1.04542 1.03804 1.00279 3.10251 -1.09721 -1.01001 1.08970 -3.11002 0.00000 -0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -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 0.00001 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 0.00008 -0.00008 -0.00021 -0.00022 0.05392 -0.03490 -0.00032 0.00003 0.00005 0.00005 0.00000 0.00001 0.00002 0.00024 0.00021 -0.00049 -0.00011 -0.00004 0.00016 -0.02675 0.01807 -0.00014 -0.00227 0.00258 0.00014 0.00027 -0.00005 -0.00012 -0.00015 -0.00011 0.00003 0.00006 -0.00004 0.00002 -0.00000 -0.00006 0.00393 0.00375 0.00373 0.01999 0.01961 0.01962 0.00158 -0.00267 -0.00375 -0.00760 -0.00062 -0.00053 -0.00050 -0.00092 -0.00083 -0.00080 0.00005 0.00013 0.00007 0.00001 0.00009 0.00003 0.00029 0.00037 0.00031 0.00014 -0.00008 -0.00019 -0.00022 0.05390 -0.03490 -0.00032 0.00003 0.00005 0.00005 0.00000 0.00001 0.00002 0.00023 0.00032 -0.00053 -0.00017 -0.00003 0.00016 -0.02666 0.01807 -0.00029 -0.00220 0.00268 0.00014 0.00027 -0.00005 -0.00012 -0.00015 -0.00011 0.00003 0.00006 -0.00004 0.00002 -0.00000 -0.00006 0.00399 0.00381 0.00375 0.02003 0.01963 0.01967 0.00168 -0.00262 -0.00376 -0.00762 -0.00061 -0.00052 -0.00049 -0.00093 -0.00084 -0.00081 0.00005 0.00013 0.00007 0.00002 0.00009 0.00003 0.00029 0.00037 0.00031 2.05158 2.05220 2.05170 3.45752 6.15956 6.24291 3.50565 2.07284 2.07282 2.88894 2.07831 2.06958 2.06966 1.93570 1.93692 1.88508 1.93639 1.88390 1.88354 1.66707 1.62529 0.55207 2.80581 2.85596 1.90754 1.90769 1.99119 1.85320 1.89967 1.89952 1.94577 1.93721 1.93695 1.88306 1.88335 1.87472 1.21252 -0.94823 -3.00958 0.92566 -1.23471 2.98793 0.49535 -2.19608 -0.49361 2.11414 -2.73988 -0.71855 1.41233 1.34567 -2.91619 -0.78531 3.13810 -1.04529 1.03811 1.00281 3.10260 -1.09718 -1.00972 1.09007 -3.10971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.053592 0.013164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805417e-06 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 155 A 150 A 150 251 155 30 30 230.5433656652 13 13 13 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 -0.0062381914 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.085579 0.000000 1.086020 1.788536 0.000000 1.085816 1.789062 1.789401 0.000000 1.829758 2.399290 2.398274 2.397696 0.000000 3.532406 3.230976 3.535428 3.322073 5.345200 0.000000 5.336474 5.020872 5.175129 5.127985 7.161499 1.855284 0.000000 5.929142 5.655462 5.882076 5.542247 7.734277 2.447345 1.096881 0.000000 5.820478 5.321549 5.697819 5.749556 7.607076 2.447341 1.096863 1.754154 0.000000 5.892231 5.762528 5.457892 5.749539 7.698203 2.845065 1.528734 2.150308 2.150154 0.000000 6.983525 6.815912 6.551321 6.828994 8.792648 3.822566 2.185870 2.491460 2.493883 1.099795 0.000000 5.672220 5.526719 5.100732 5.724760 7.419555 3.057824 2.176211 3.069517 2.513481 1.095171 1.774534 0.000000 5.778414 5.845761 5.300588 5.509247 7.544659 3.054086 2.176121 2.516351 3.069444 1.095205 1.774763 1.765483 0.000000 C3H8ClS(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 103.5501 AuxInfo=1/0/N:10,7,6;1,5/CRV:3.1;/rA:13CHHHClS1CHHCHHH/rB:s1;s1;s1;s1;;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;; 12.5118544 0.4932068 0.4789500 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= 150 RedAO= T EigKep= 1.24D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 153 153 153 153 153 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -977.739118966730 -977.739118967 1 9.754161322466e+02 -2.788900885059e+03 6.052132935579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 329031822 LenY= 329007356 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= 13. Will process 14 centers per pass. 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. 3994 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=69812098. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. 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= 8.57D-15 2.38D-09 XBig12= 9.40D+01 3.81D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.57D-15 2.38D-09 XBig12= 7.93D+00 7.53D-01. 39 vectors produced by pass 2 Test12= 8.57D-15 2.38D-09 XBig12= 2.48D-01 1.11D-01. 39 vectors produced by pass 3 Test12= 8.57D-15 2.38D-09 XBig12= 9.58D-04 5.08D-03. 39 vectors produced by pass 4 Test12= 8.57D-15 2.38D-09 XBig12= 2.31D-06 2.19D-04. 28 vectors produced by pass 5 Test12= 8.57D-15 2.38D-09 XBig12= 2.42D-09 1.03D-05. 3 vectors produced by pass 6 Test12= 8.57D-15 2.38D-09 XBig12= 2.04D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 8.57D-15 2.38D-09 XBig12= 1.89D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 229 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.546 4.200 102.805 -0.027 -0.027 96.483 139.082 2.648 99.142 -0.435 -0.146 96.263 (Enter /mnt/data/applications/G16/g16/l716.exe) PT1385.800S Fri Apr 2 20:44:56 2021 -101.52762 -88.72286 -10.19974 -10.14512 -10.12893 -9.44178 -7.80809 -7.20601 -7.19674 -7.19673 -5.77270 -5.76517 -5.76503 -0.83070 -0.73221 -0.65868 -0.61372 -0.52152 -0.42600 -0.42581 -0.41256 -0.39351 -0.38325 -0.33943 -0.31986 -0.28939 -0.28934 -0.26212 -0.15060 -0.14900 0.01579 0.02006 0.02972 0.04798 0.05482 0.06178 0.06768 0.07358 0.08993 0.09416 0.09689 0.10159 0.10793 0.11443 0.12665 0.13444 0.14155 0.15172 0.15765 0.16601 0.16775 0.18802 0.19501 0.19934 0.22201 0.22911 0.23380 0.25611 0.27574 0.29061 0.32668 0.38268 0.38690 0.40794 0.42574 0.43987 0.44316 0.44747 0.48012 0.48311 0.48564 0.48733 0.49659 0.54149 0.60163 0.60645 0.61058 0.63647 0.64823 0.65851 0.66552 0.68271 0.72490 0.77188 0.78293 0.87163 0.87470 0.88777 0.89399 0.89813 0.89848 0.90974 0.92898 0.94867 0.95058 0.96239 1.01562 1.12114 1.16438 1.27281 1.29528 1.37965 1.38255 1.57109 1.57434 1.60669 1.61066 1.65931 1.66302 1.72109 1.78945 1.79626 1.81155 1.81664 1.92448 1.98945 2.05702 2.27262 2.27365 2.42129 2.43450 2.43618 2.49050 2.51181 2.51830 2.52958 2.54789 2.60971 2.95839 3.09205 3.11068 3.11511 3.12156 3.15169 3.18321 3.18496 3.80103 7.87989 9.72879 17.42848 17.43528 17.55340 23.40799 23.47195 23.68298 25.82779 25.82978 26.30401 189.03065 215.71470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H Cl S C H H C H H H -1.015012 0.300612 0.297412 0.299240 0.123457 -1.053932 -0.266091 0.214845 0.217466 -0.803515 0.216814 0.234047 0.234657 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 10 C Cl S C C -0.117747 0.123457 -1.053932 0.166219 -0.117997 -1.00000 -1.11458316e+00 9.89603488e-01 -1.02654992e-01 1.37545884e+02 4.20029436e+00 1.02804900e+02 -2.69327017e-02 -2.73348664e-02 9.64832085e+01 -7.8625 -0.0037 -0.0027 -0.0024 17.7700 26.2953 41.0881 48.9299 52.6999 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 23.9464 41.0150 50.4321 55.7267 62.6209 85.2379 286.2644 339.7622 643.7508 650.7903 779.8853 976.9072 1026.0060 1037.5941 1045.9169 1064.0677 1275.5478 1284.6796 1387.4384 1406.9693 1472.8219 1475.3308 1486.7358 1490.4264 1502.1628 2977.9372 2990.8047 3009.4451 3046.4732 3073.0193 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