Gaussian 16 3-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 62 62 576 (5D, 7F) def2TZVPP 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2TZVPP Stability #UB3PW91/Def2TZVPP Stable=Opt SCF=tight Integral(UltraFineGrid) SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 1 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/3357056/uviqoonf.oB4x1aEklw/Gau-1786382.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/3357056/uviqoonf.oB4x1aEklw/" Mem=211Gb NProcShared=64 chk=min-ts1-fo.chk #UB3PW91/Def2TZVPP Stable=Opt SCF=tight Integral(UltraFineGrid) SCRF=( 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=5,53=158/8(-2) 99/5=1,9=1/99 10-s Single Point 662 A 576 A 894 662 1026.6213908661 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.590742 0.000000 2.789231 2.785077 0.000000 2.739508 3.821361 2.352241 0.000000 3.647276 3.635546 1.649710 3.260117 0.000000 0.970493 0.970450 2.174409 2.949930 2.997975 0.000000 3.809347 2.725530 2.352721 4.457590 3.263162 2.944482 0.000000 9.503101 10.140645 7.928431 7.000895 8.712766 9.527227 9.161939 0.000000 8.913153 9.402621 7.033672 6.457316 7.734696 8.810468 8.169770 1.383563 0.000000 7.510679 7.999445 5.608162 5.074346 6.342109 7.389278 6.851787 2.455194 1.435559 0.000000 6.711644 7.422629 5.271902 4.195177 6.155311 6.760701 6.756053 2.809873 2.452267 1.436763 0.000000 7.494160 8.352605 6.429620 5.008719 7.357777 7.686742 7.937267 2.434248 2.806227 2.454424 1.384630 0.000000 8.876515 9.677822 7.676017 6.386884 8.556832 9.035352 9.067615 1.405578 2.419011 2.834431 2.421480 1.405145 0.000000 10.591864 11.212079 8.990589 8.093115 9.749646 10.611134 10.159091 1.093325 2.149739 3.445803 3.903130 3.423105 2.166844 0.000000 9.607764 9.970118 7.514913 7.218474 8.112769 9.413427 8.483255 2.165811 1.092620 2.166629 3.433181 3.898490 3.420361 2.501902 0.000000 5.630888 6.385212 4.285484 3.105104 5.222595 5.694129 5.911549 3.903580 3.442120 2.181585 1.093767 2.157942 3.417141 4.996862 4.331700 0.000000 7.180035 8.185096 6.528162 4.797062 7.508993 7.505870 8.125661 3.423243 3.899604 3.444910 2.149165 1.093443 2.166488 4.322745 4.991923 2.485761 0.000000 9.576306 10.458576 8.590688 7.133026 9.499030 9.815581 10.005333 2.169531 3.406916 3.927366 3.408737 2.168833 1.092936 2.494423 4.323729 4.316720 2.493473 0.000000 7.235926 7.514948 4.966962 4.988368 5.555404 6.949351 6.038316 3.651328 2.382403 1.334530 2.449146 3.694300 4.167849 4.530280 2.583598 2.711375 4.591789 5.260681 0.000000 6.241438 6.517547 3.942019 4.064489 4.573125 5.934662 5.142374 4.389542 3.249209 1.935332 2.489313 3.864687 4.639483 5.356093 3.591925 2.306562 4.582035 5.715914 1.029868 0.000000 4.446775 4.441045 1.892525 3.034476 2.823696 3.947595 3.018603 6.400515 5.368760 3.994375 4.010596 5.321751 6.389070 7.415467 5.739444 3.257501 5.703962 7.395696 3.186970 2.203351 0.000000 5.073518 4.787281 2.480723 3.967655 3.283067 4.458529 2.807084 6.689000 5.557388 4.291095 4.559975 5.892961 6.839418 7.643717 5.770082 3.958218 6.375246 7.874175 3.300531 2.476408 0.970653 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;21;5/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2HOH/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9574341 0.1678377 0.1541055 26 -1503.24079507 -0.0000 7 -1503.28766609 1.0496 1.0496 PT39111.900S Mon Jul 3 20:15:25 2023 GINC-C205-3 UVIQOONF 2023-07-03T00:00:00.000 0 10-s Single Point 0 1 Version=ES64L-G16RevC.01 HF=-1503.2876661 S2=1.049565 S2-1=0. S2A=0.39817 RMSD=2.165e-11 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 -3.209104 2.27289 -0.824207 0 -4.083306 1.029593 -1.293722 0 -2.004665 -0.004564 0.244597 0 -0.695496 1.949482 0.216028 0 -2.57984 -0.204194 1.77785 0 -3.459922 1.356619 -0.625725 0 -3.133086 -1.521217 -1.15602 0 5.903583 -0.350382 -0.20267 0 4.919634 -1.239044 0.192766 0 3.540225 -0.844609 0.242591 0 3.228912 0.507655 -0.129905 0 4.226081 1.384281 -0.522817 0 5.566751 0.965541 -0.563975 0 6.948365 -0.670934 -0.234877 0 5.157934 -2.266589 0.477693 0 2.184871 0.831606 -0.093018 0 3.969591 2.409836 -0.802224 0 6.347665 1.66368 -0.875878 0 2.632034 -1.744221 0.62581 0 1.69662 -1.314299 0.597585 0 -0.446376 -1.073924 0.145319 0 -0.577062 -2.003735 -0.10073