Gaussian 16 3-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 C1[X(C7H4FN)] UwB97XD Gen SP #p pop=nbo7read guess=read uwb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 117.0800032 -1 2 AuxInfo=1/0/N:1;2;3;4;7;9;12;10;8;5;6;11;13/rA:13nC0C0C0C0H0H0C0N0C0F0H0C0H0/rB:;;;;;;;;;;;;/rC:-1.7273,-1.3182,.0001;-.3513,-1.4966,0;.4939,-.3783,-.0003;-1.4418,1.0902,0;-2.381,-2.183,.0005;.0839,-2.4897,.0003;1.9163,-.5299,-.0001;3.069,-.6594,.0001;-.0748,.8963,-.0001;.7455,1.9662,.0001;-1.8433,2.097,.0002;-2.2666,-.0317,-.0003;-3.3428,.1044,.0006; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2296649.inp" -scrdir="/home/shared/scratch/" chk=FCNbenzyl_reactb-1.chk nprocshared=20 mem=40GB #p pop=nbo7read guess=read uwb97xd/gen scrf=(smd,solvent=dimethylsulfo 1/38=1,163=2,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,72=21,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,38=6,53=21/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 continue calc 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 1 1 12 14 12 19 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 18.9984033 1.0078250 12.0000000 1.0078250 0 0 0 0 1 1 0 2 0 1 1 0 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 /home/support/apps/apps/gaussian/g16/l101.exe) 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= 154 RedAO= T EigKep= 3.98D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 (5D, 7F) 5 6 11 13 6-31g(d,p) 1 2 3 4 7 9 12 6-31g(d,p) 8 6-31+g(d,p) 10 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 13 13 13 1.00e+00 60 F Grimme-D2 -0.0054618860 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 117.0800032 AuxInfo=1/0/N:1;2;3;4;7;9;12;10;8;5;6;11;13/rA:13nC0C0C0C0H0H0C0N0C0F0H0C0H0/rB:;;;;;;;;;;;;/rC:-1.7273,-1.3182,.0001;-.3513,-1.4966,0;.4939,-.3783,-.0003;-1.4418,1.0902,0;-2.381,-2.183,.0005;.0839,-2.4897,.0003;1.9163,-.5299,-.0002;3.069,-.6594,.0001;-.0748,.8963,-.0001;.7455,1.9662,.0001;-1.8433,2.097,.0002;-2.2666,-.0317,-.0003;-3.3428,.1044,.0005; 0.000000 1.387542 0.000000 2.411896 1.401788 0.000000 2.425317 2.807369 2.429794 0.000000 1.084057 2.142633 3.394420 3.405310 0.000000 2.157066 1.084257 2.150851 3.891549 2.483928 0.000000 3.727898 2.465058 1.430410 3.728510 4.604300 2.683037 0.000000 4.841324 3.521246 2.590364 4.838286 5.658952 3.501531 1.159965 0.000000 2.763140 2.408892 1.395780 1.380722 3.847182 3.389780 2.449180 3.507687 0.000000 4.111221 3.632391 2.357994 2.356211 5.195276 4.504789 2.757022 3.506093 1.348158 0.000000 3.417214 3.891083 3.404389 1.083864 4.313675 4.975180 4.586375 5.632797 2.137555 2.592059 0.000000 1.394973 2.411338 2.782221 1.392497 2.154322 3.401006 4.212464 5.372409 2.380191 3.614483 2.170433 0.000000 2.152649 3.393070 3.867031 2.141424 2.481413 4.297944 5.297252 6.457185 3.362627 4.492306 2.493845 1.084810 0.000000 C7H4FN(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 117.0800032 AuxInfo=1/0/N:1;2;3;4;7;9;12;10;8;5;6;11;13/rA:13nC0C0C0C0H0H0C0N0C0F0H0C0H0/rB:;;;;;;;;;;;;/rC:-1.7273,-1.3182,.0001;-.3513,-1.4966,0;.4939,-.3783,-.0003;-1.4418,1.0902,0;-2.381,-2.183,.0005;.0839,-2.4897,.0003;1.9163,-.5299,-.0002;3.069,-.6594,.0001;-.0748,.8963,-.0001;.7455,1.9662,.0001;-1.8433,2.097,.0002;-2.2666,-.0317,-.0003;-3.3428,.1044,.0005; 2.9450498 1.5165315 1.0010489 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= 163 163 163 163 163 MxSgAt= 13 MxSgA2= 13. 1 open 1 1 1 -423.644376494256 -423.653785004121 -0.009408509866 -423.662647380248 -0.008862376127 -423.663027484944 -0.000380104696 -423.663243871134 -0.000216386189 -423.663312835985 -0.000068964852 -423.663353939835 -0.000041103850 -423.663367877692 -0.000013937857 -423.663371316370 -0.000003438678 -423.663372185990 -0.000000869621 -423.663372342427 -0.000000156436 -423.663372380278 -0.000000037851 -423.663372401301 -0.000000021023 -423.663372412093 -0.000000010792 -423.663372416390 -0.000000004297 -423.663372419204 -0.000000002814 -423.663372419981 -0.000000000777 -423.663372420088 -0.000000000107 -423.663372420119 -0.000000000031 -423.663372420119 0.000000000000 -423.663372420 20 0.7718 4.212908760251e+02 -1.765346594430e+03 5.387908436711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368650698 LenY= 5368623688 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. Fock matrices will be formed incrementally for 20 cycles. 0.7718 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C H H C N C F H C H 13 13 13 13 1 1 13 14 13 19 1 13 1 -0.02653 0.02901 0.01210 -0.01661 0.00135 -0.00432 -0.00799 0.03199 0.01424 0.00283 0.00031 0.04987 -0.00642 -29.82833 32.61568 13.59753 -18.67099 6.04463 -19.31999 -8.98114 10.33715 16.00375 11.88756 1.36889 56.05977 -28.70676 -10.64349 11.63809 4.85194 -6.66227 2.15687 -6.89385 -3.20469 3.68855 5.71054 4.24178 0.48845 20.00352 -10.24329 -9.94966 10.87942 4.53565 -6.22797 2.01627 -6.44446 -2.99578 3.44810 5.33828 3.96526 0.45661 18.69952 -9.57554 1 2 3 4 5 6 7 8 9 10 11 12 13 0.053828 -0.135729 -0.101353 0.018739 0.004729 -0.012328 -0.005997 -0.217873 -0.087409 -0.043836 0.002040 -0.196371 0.028949 0.048371 -0.134346 -0.112944 0.011720 0.000837 0.014602 -0.067458 -0.201333 -0.088331 -0.044845 0.002458 -0.213760 -0.030027 -0.102199 0.270075 0.214298 -0.030459 -0.005566 -0.002275 0.073455 0.419205 0.175739 0.088681 -0.004498 0.410131 0.001078 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.008668 0.000004 0.000510 0.004584 -0.002977 -0.013756 -0.006599 0.002155 -0.004211 -0.008653 -0.002045 -0.002170 -0.007979 -0.000012 0.000014 0.000059 0.000021 0.000001 0.000003 -0.000044 -0.000162 -0.000014 -0.000004 0.000001 0.000220 -0.000027 -0.000074 0.000091 0.000007 0.000050 -0.000005 -0.000005 0.000009 0.000044 -0.000031 0.000007 0.000005 0.000011 0.000005 1.0E-4 5.0E-4 1.0 0.5915 0.8063 -5.0E-4 0.8063 -0.5915 2.0E-4 -0.1022 0.042 0.0602 -13.714 5.638 8.077 -4.894 2.012 2.882 -4.575 1.881 2.694 1 C 13 1.0 -0.0025 -0.0 0.0025 1.0 -2.0E-4 0.0 2.0E-4 1.0 -0.1357 -0.1343 0.2701 -18.214 -18.028 36.241 -6.499 -6.433 12.932 -6.075 -6.013 12.089 2 C 13 -0.0439 0.999 -0.0 0.999 0.0439 -2.0E-4 2.0E-4 0.0 1.0 -0.113 -0.1013 0.2143 -15.159 -13.598 28.757 -5.409 -4.852 10.261 -5.057 -4.536 9.592 3 C 13 -3.0E-4 -0.0012 1.0 -0.4428 0.8966 9.0E-4 0.8966 0.4428 8.0E-4 -0.0305 0.0095 0.021 -4.087 1.269 2.818 -1.458 0.453 1.006 -1.363 0.423 0.94 4 C 13 2.0E-4 9.0E-4 1.0 0.4759 0.8795 -9.0E-4 0.8795 -0.4759 3.0E-4 -0.0056 -8.0E-4 0.0063 -2.97 -0.413 3.383 -1.06 -0.147 1.207 -0.991 -0.138 1.128 5 H 1 0.9218 0.3876 -1.0E-4 -0.0 3.0E-4 1.0 -0.3876 0.9218 -3.0E-4 -0.0181 -0.0023 0.0204 -9.664 -1.214 10.877 -3.448 -0.433 3.881 -3.223 -0.405 3.628 6 H 1 0.1056 0.9944 -0.0 0.9944 -0.1056 6.0E-4 -6.0E-4 1.0E-4 1.0 -0.0682 -0.0053 0.0735 -9.146 -0.711 9.857 -3.264 -0.254 3.517 -3.051 -0.237 3.288 7 C 13 0.9919 -0.1271 3.0E-4 0.1271 0.9919 -0.0 -3.0E-4 1.0E-4 1.0 -0.2181 -0.2011 0.4192 -8.414 -7.754 16.168 -3.002 -2.767 5.769 -2.806 -2.587 5.393 8 N 14 0.6675 0.7446 1.0E-4 0.7446 -0.6675 -0.0 -1.0E-4 -1.0E-4 1.0 -0.0921 -0.0836 0.1757 -12.36 -11.223 23.583 -4.41 -4.005 8.415 -4.123 -3.744 7.866 9 C 13 0.6862 0.7274 -0.0 0.7274 -0.6862 1.0E-4 -0.0 1.0E-4 1.0 -0.053 -0.0357 0.0887 -26.622 -17.916 44.538 -9.499 -6.393 15.892 -8.88 -5.976 14.856 10 F 19 -4.0E-4 -9.0E-4 1.0 0.7422 0.6702 9.0E-4 -0.6702 0.7422 4.0E-4 -0.0045 2.0E-4 0.0043 -2.4 0.103 2.297 -0.856 0.037 0.82 -0.801 0.034 0.766 11 H 1 0.122 0.9925 -1.0E-4 0.9925 -0.122 -4.0E-4 4.0E-4 0.0 1.0 -0.214 -0.1961 0.4101 -28.72 -26.315 55.036 -10.248 -9.39 19.638 -9.58 -8.778 18.358 12 C 13 PT577.600S Thu Aug 3 22:06:46 2023 -24.83401 -14.41918 -10.35646 -10.31347 -10.28547 -10.27276 -10.27209 -10.27014 -10.25566 -1.32482 -0.98507 -0.93901 -0.84327 -0.82509 -0.71478 -0.69130 -0.63246 -0.59030 -0.56286 -0.55545 -0.51977 -0.49833 -0.47457 -0.45818 -0.44444 -0.43173 -0.41497 -0.40740 -0.39372 -0.32401 -0.31341 -0.13632 0.09094 0.12636 0.13602 0.15228 0.17039 0.18386 0.18564 0.20332 0.23892 0.25591 0.27921 0.28303 0.29956 0.31061 0.31989 0.34283 0.35493 0.39234 0.42459 0.44488 0.45348 0.48990 0.62647 0.62815 0.64130 0.66192 0.69078 0.69234 0.71180 0.72375 0.73021 0.74457 0.76260 0.78050 0.78799 0.78849 0.83598 0.88253 0.91380 0.92594 0.93031 0.93749 0.94719 0.98963 1.00503 1.01435 1.02164 1.06043 1.08025 1.12166 1.13188 1.18239 1.21526 1.24745 1.28174 1.33891 1.35618 1.38515 1.39025 1.45819 1.46435 1.47157 1.51070 1.51749 1.52233 1.62754 1.63510 1.64631 1.65114 1.74132 1.78271 1.84672 1.86623 1.87873 1.91377 1.92702 1.95094 1.99956 2.00733 2.03293 2.03875 2.05992 2.07650 2.10488 2.10828 2.13420 2.16118 2.17523 2.23145 2.24779 2.38426 2.39867 2.42062 2.42211 2.48250 2.49459 2.50637 2.52231 2.56883 2.57703 2.60150 2.62979 2.69294 2.70671 2.73523 2.76255 2.77324 2.81953 2.94371 2.95421 2.96769 3.08318 3.18128 3.23644 3.30711 3.36100 3.36912 3.39921 3.51755 3.56879 3.62803 4.03494 -24.83373 -14.41562 -10.35457 -10.31306 -10.28334 -10.27357 -10.27340 -10.26712 -10.25093 -1.32376 -0.97850 -0.93331 -0.83494 -0.82052 -0.70229 -0.68972 -0.62963 -0.58592 -0.56068 -0.55012 -0.51645 -0.49597 -0.47235 -0.44115 -0.43789 -0.42883 -0.40405 -0.39672 -0.39072 -0.30145 -0.28799 0.06890 0.09666 0.12952 0.13689 0.17149 0.17197 0.18417 0.20314 0.20476 0.23996 0.25640 0.28300 0.30086 0.30719 0.31276 0.32068 0.34572 0.36001 0.39437 0.42812 0.44667 0.45684 0.49395 0.62888 0.63577 0.64493 0.66545 0.69701 0.69937 0.71701 0.72726 0.72954 0.74819 0.77505 0.78281 0.79096 0.79765 0.83987 0.88357 0.91637 0.93221 0.93507 0.93870 0.94943 0.99122 1.00840 1.02504 1.02709 1.06389 1.08274 1.12542 1.13390 1.18426 1.22002 1.25003 1.28763 1.34922 1.35983 1.38789 1.39754 1.46598 1.47333 1.47358 1.51552 1.52577 1.52812 1.63424 1.63950 1.64907 1.65157 1.74406 1.78756 1.84914 1.87358 1.88040 1.91772 1.92945 1.95270 2.00159 2.01232 2.03947 2.04058 2.06717 2.08572 2.10997 2.11117 2.13845 2.16874 2.18229 2.23897 2.25409 2.38647 2.41015 2.42255 2.42713 2.48625 2.49629 2.50966 2.52564 2.57089 2.57962 2.60854 2.63302 2.69532 2.70884 2.74029 2.76579 2.78298 2.82538 2.94806 2.95597 2.97686 3.08802 3.18274 3.23870 3.31125 3.36258 3.37035 3.40130 3.51985 3.57107 3.62982 4.03720 2-A. -7.8685 0.5365 0.0013 7.8868 -83.8756 -54.8654 -56.0781 3.4070 -0.0059 -0.0009 -18.9359 10.0743 8.8616 3.4070 -0.0059 -0.0009 -108.1747 6.6913 0.0035 -13.0668 25.5634 0.0086 2.0521 7.7547 0.0042 0.0016 -1333.4384 -448.4250 -59.0534 89.0786 -0.0580 10.3685 -0.0058 -0.0057 0.0017 -247.7343 -192.3496 -91.4744 0.0010 -0.0086 6.0388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DALTON-N02 MUMA 2023-08-03T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-423.6633724 S2=0.771764 S2-1=0. S2A=0.750313 RMSD=2.013e-09 Dipole=-3.0957162,0.2110742,0.0005097 Quadrupole=-14.0783735,7.4899764,6.5883971,2.5330074,-0.0044066,-0.000638 PG=C01 [X(C7H4F1N1)] 0 -1.727286 -1.31821 0.000142 0 -0.351264 -1.496636 0.000027 0 0.493939 -0.378315 -0.000288 0 -1.441834 1.09025 0.000032 0 -2.380991 -2.182993 0.000507 0 0.083926 -2.489724 0.000303 0 1.916299 -0.529852 -0.000151 0 3.069005 -0.659418 0.00013 0 -0.074797 0.896338 -0.00005 0 0.745494 1.966222 0.000121 0 -1.843262 2.097035 0.000239 0 -2.266608 -0.03171 -0.000311 0 -3.342843 0.104419 0.000547