27-Apr-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 61 61 548 (5D, 7F) def2TZVPP 54 C1[X(C6H7Cl2MoNO3)] 300.91509999999994 0 1 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/2728276/uviqoski.rwUEhUKA4m/Gau-448250.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/2728276/uviqoski.rwUEhUKA4m/" Mem=211Gb NProcShared=64 #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 4/13=-1/1 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 8-s Single Point 632 A 548 A 860 632 1111.8516701604 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.594639 0.000000 2.758043 2.748984 0.000000 2.635722 3.758115 2.370706 0.000000 3.759571 3.746295 1.650984 3.254415 0.000000 0.971871 0.972162 2.182242 2.910191 3.117353 0.000000 3.742507 2.605350 2.372810 4.513992 3.261830 2.899026 0.000000 8.034883 8.032384 5.536379 6.229515 5.775439 7.641950 6.263410 0.000000 6.740564 6.733800 4.339396 5.065886 4.858282 6.370249 5.078185 1.390765 0.000000 5.719235 5.717387 3.138704 4.133893 3.467822 5.276995 4.173323 2.407500 1.402515 0.000000 6.251703 6.259478 3.569311 4.656772 3.208743 5.738070 4.743957 2.803576 2.442577 1.401439 0.000000 7.632755 7.642666 4.960754 5.903913 4.488646 7.127890 5.998519 2.424987 2.802987 2.406923 1.391444 0.000000 8.425953 8.430902 5.793037 6.589080 5.626426 7.971218 6.659316 1.398680 2.418653 2.776436 2.419171 1.398312 0.000000 8.876794 8.871432 6.474457 7.055133 6.827530 8.522359 7.073926 1.092512 2.152126 3.399681 3.896080 3.414983 2.163911 0.000000 6.649278 6.635483 4.529289 5.099326 5.373062 6.355162 5.073700 2.174860 1.090265 2.153039 3.418810 3.892821 3.419663 2.509319 0.000000 5.768045 5.781452 3.151831 4.377484 2.350673 5.208659 4.488422 3.894181 3.427550 2.164977 1.090669 2.163833 3.412985 4.986692 4.310680 0.000000 8.219260 8.234548 5.580969 6.535910 4.805078 7.687196 6.652109 3.415312 3.895268 3.398206 2.151566 1.092287 2.164152 4.317506 4.985091 2.489811 0.000000 9.502099 9.508848 6.864146 7.615723 6.603614 9.045130 7.692701 2.162052 3.406971 3.869164 3.407233 2.161310 1.092729 2.491401 4.324652 4.314354 2.491458 0.000000 4.373928 4.367708 1.931458 3.096048 2.834803 3.951281 3.108225 3.697081 2.427759 1.418457 2.442761 3.707163 4.194821 4.577158 2.628734 2.674073 4.590655 5.287542 0.000000 4.319412 4.313918 2.517669 3.242213 3.845026 4.042721 3.235428 4.096766 2.707015 2.305823 3.575824 4.712280 4.921240 4.757377 2.369341 3.921917 5.681130 5.990575 1.254613 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8746641 0.3033742 0.2802190 129 -1502.05631086 0.0014