Gaussian 16 4-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 36 C1[X(C7H6O)] UwB97XD Gen SP #pguess=read pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 100.0743 -1 2 AuxInfo=1/0/N:1;2;5;7;9;10;12;14;3;4;6;8;11;13/rA:14nC0C0H0H0C0H0C0H0C0C0H0C0H0O0/rB:;;;;;;;;;;;;;/rC:-1.7213,1.068,-.0001;-.3471,1.285,0;-2.4057,1.9102,-.0002;.0493,2.2973,-.0001;.0335,-1.1098,.0001;.7254,-1.9464,.0002;-2.2141,-.2354,-.0001;-3.2862,-.4073,-.0001;.5329,.1986,.0001;-1.3381,-1.3236,0;-1.7304,-2.3356,.0001;1.9838,.4654,.0002;2.2625,1.5362,.0009;2.8509,-.3929,-.0003; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-1170601.inp" -scrdir="/home/shared/scratch/" chk=ac_Rb.chk nprocshared=20 mem=40GB #p guess=read pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) 1/38=1,172=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=1,113=1,114=1,124=3103/1,12 99/5=1,9=1/99 continue calc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 1 1 12 1 12 1 12 12 1 12 1 16 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 0 0 1 1 0 1 0 1 0 0 1 0 1 0 -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 -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= 146 RedAO= T EigKep= 4.73D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 (5D, 7F) 3 4 6 8 11 13 6-31g(d,p) 1 2 5 7 9 10 12 6-31g(d,p) 14 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 14 14 14 1.00e+00 60 F Grimme-D2 -0.0057642625 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 0 100.0743 AuxInfo=1/0/N:1;2;5;7;9;10;12;14;3;4;6;8;11;13/rA:14nC0C0H0H0C0H0C0H0C0C0H0C0H0O0/rB:;;;;;;;;;;;;;/rC:-1.7213,1.068,-.0001;-.3471,1.285,0;-2.4057,1.9102,-.0002;.0493,2.2973,-.0001;.0335,-1.1098,.0002;.7254,-1.9464,.0002;-2.2141,-.2354,-.0001;-3.2862,-.4073,-.0002;.5329,.1986,.0001;-1.3381,-1.3236,0;-1.7304,-2.3356,0;1.9839,.4654,.0002;2.2625,1.5362,.0009;2.8509,-.3929,-.0003; 0.000000 1.391282 0.000000 1.085230 2.151468 0.000000 2.155511 1.087104 2.485304 0.000000 2.796781 2.424888 3.882005 3.407164 0.000000 3.882367 3.404759 4.967597 4.297255 1.085649 0.000000 1.393395 2.407788 2.154104 3.396664 2.411675 3.401190 0.000000 2.150651 3.391545 2.479095 4.294217 3.393230 4.296737 1.085831 0.000000 2.416092 1.398149 3.400775 2.153766 1.400466 2.153595 2.781093 3.866922 0.000000 2.422106 2.790588 3.405481 3.877653 1.388180 2.155443 1.396995 2.152858 2.412058 0.000000 3.403593 3.875924 4.299161 4.962999 2.148015 2.486457 2.155203 2.477704 3.397780 1.085353 0.000000 3.753841 2.470823 4.621212 2.664305 2.507053 2.720423 4.256039 5.341852 1.475252 3.773109 4.652065 0.000000 4.011223 2.621615 4.683148 2.340434 3.459767 3.806770 4.814389 5.879238 2.186475 4.598186 5.561884 1.106467 0.000000 4.799970 3.611485 5.739049 3.884184 2.907232 2.632738 5.067479 6.137186 2.392280 4.291218 4.976238 1.220085 2.016917 0.000000 C7H6O(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;2;5;7;9;10;12;14;3;4;6;8;11;13/rA:14nC0C0H0H0C0H0C0H0C0C0H0C0H0O0/rB:;;;;;;;;;;;;;/rC:-1.7213,1.068,-.0001;-.3471,1.285,0;-2.4057,1.9102,-.0002;.0493,2.2973,-.0001;.0335,-1.1098,.0002;.7254,-1.9464,.0002;-2.2141,-.2354,-.0001;-3.2862,-.4073,-.0002;.5329,.1986,.0001;-1.3381,-1.3236,0;-1.7304,-2.3356,0;1.9839,.4654,.0002;2.2625,1.5362,.0009;2.8509,-.3929,-.0003; 5.2466327 1.5634129 1.2044932 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -345.516881868630 -345.528564230696 -0.011682362066 -345.539792036709 -0.011227806013 -345.540395620997 -0.000603584288 -345.540677285726 -0.000281664729 -345.540767135484 -0.000089849758 -345.540815376814 -0.000048241330 -345.540831292503 -0.000015915689 -345.540834012453 -0.000002719949 -345.540834691431 -0.000000678978 -345.540834832791 -0.000000141360 -345.540834854055 -0.000000021264 -345.540834862108 -0.000000008053 -345.540834865210 -0.000000003101 -345.540834866272 -0.000000001063 -345.540834866426 -0.000000000154 -345.540834866478 -0.000000000052 -345.540834866483 -0.000000000005 -345.540834866484 -0.000000000001 -345.540834866483 0.000000000001 -345.540834866 20 0.7726 3.435167784707e+02 -1.458117928885e+03 4.480472379148e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368656593 LenY= 5368632436 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. 0.7726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C H H C H C H C C H C H O 13 13 1 1 13 1 13 1 13 13 1 13 1 17 -0.01685 0.01788 0.00078 -0.00257 0.02503 -0.00346 0.03545 -0.00441 -0.01016 -0.02144 0.00127 0.03253 -0.00593 0.05525 -18.94201 20.09816 3.49215 -11.50223 28.14395 -15.46697 39.85453 -19.71306 -11.41685 -24.10059 5.68448 36.56689 -26.50435 -33.49416 -6.75898 7.17152 1.24609 -4.10428 10.04246 -5.51900 14.22109 -7.03411 -4.07381 -8.59969 2.02836 13.04797 -9.45741 -11.95155 -6.31838 6.70402 1.16486 -3.83673 9.38781 -5.15923 13.29404 -6.57557 -3.80825 -8.03909 1.89614 12.19740 -8.84090 -11.17245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.032053 -0.075181 0.003810 -0.005804 -0.101258 -0.001655 -0.133179 0.020036 -0.022337 0.051377 0.005791 -0.172531 -0.019389 -0.478434 0.028080 -0.082596 -0.000072 0.009680 -0.104472 0.004838 -0.146826 -0.020527 -0.036539 0.039454 -0.001476 -0.179253 0.023330 -0.478794 -0.060132 0.157777 -0.003738 -0.003876 0.205730 -0.003183 0.280006 0.000491 0.058877 -0.090830 -0.004315 0.351783 -0.003941 0.957228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.004834 -0.002064 0.001085 0.004509 0.002062 -0.010680 0.002103 0.006242 0.003864 -0.003376 -0.001460 -0.008458 0.017737 0.013633 0.000023 -0.000046 0.000001 0.000001 -0.000015 0.000002 -0.000028 0.000001 -0.000012 0.000008 0.000001 0.000027 0.000010 0.000180 -0.000001 0.000024 -0.000000 0.000004 0.000064 -0.000001 0.000014 0.000002 0.000025 -0.000006 -0.000000 -0.000318 0.000019 -0.000919 -2.0E-4 0.0 1.0 -0.5567 0.8307 -2.0E-4 0.8307 0.5567 2.0E-4 -0.0601 0.0248 0.0353 -8.069 3.333 4.736 -2.879 1.189 1.69 -2.692 1.112 1.58 1 C 13 0.2513 0.9679 -0.0 0.9679 -0.2513 2.0E-4 -2.0E-4 1.0E-4 1.0 -0.0831 -0.0746 0.1578 -11.155 -10.017 21.172 -3.981 -3.574 7.555 -3.721 -3.341 7.062 2 C 13 -1.0E-4 0.0 1.0 -0.2521 0.9677 -1.0E-4 0.9677 0.2521 1.0E-4 -0.0037 -4.0E-4 0.0041 -1.995 -0.189 2.184 -0.712 -0.067 0.779 -0.665 -0.063 0.728 3 H 1 0.9654 -0.2606 1.0E-4 -2.0E-4 -3.0E-4 1.0 0.2606 0.9654 3.0E-4 -0.007 -0.0039 0.0109 -3.746 -2.068 5.814 -1.337 -0.738 2.075 -1.25 -0.69 1.939 4 H 1 -0.4389 0.8986 -2.0E-4 0.8986 0.4389 -0.0 -0.0 2.0E-4 1.0 -0.1055 -0.1003 0.2057 -14.154 -13.453 27.607 -5.051 -4.8 9.851 -4.721 -4.487 9.209 5 C 13 0.8034 0.5955 -2.0E-4 1.0E-4 2.0E-4 1.0 -0.5955 0.8034 -1.0E-4 -0.0096 -0.0032 0.0128 -5.107 -1.698 6.805 -1.822 -0.606 2.428 -1.703 -0.566 2.27 6 H 1 -0.1489 0.9888 -0.0 0.9888 0.1489 1.0E-4 -1.0E-4 0.0 1.0 -0.1471 -0.1329 0.28 -19.745 -17.829 37.574 -7.046 -6.362 13.407 -6.586 -5.947 12.533 7 C 13 -0.1487 0.9889 -1.0E-4 -1.0E-4 1.0E-4 1.0 0.9889 0.1487 1.0E-4 -0.0215 5.0E-4 0.021 -11.453 0.262 11.191 -4.087 0.094 3.993 -3.82 0.087 3.733 8 H 1 -0.2466 0.9691 -3.0E-4 0.9691 0.2466 1.0E-4 -1.0E-4 3.0E-4 1.0 -0.0375 -0.0214 0.0589 -5.035 -2.866 7.901 -1.797 -1.022 2.819 -1.68 -0.956 2.635 9 C 13 -1.0E-4 0.0 1.0 0.2548 0.967 -0.0 0.967 -0.2548 1.0E-4 -0.0908 0.0386 0.0523 -12.189 5.175 7.014 -4.349 1.847 2.503 -4.066 1.726 2.339 10 C 13 -1.0E-4 -0.0 1.0 0.1899 0.9818 0.0 0.9818 -0.1899 1.0E-4 -0.0043 -0.0018 0.0061 -2.302 -0.938 3.241 -0.822 -0.335 1.156 -0.768 -0.313 1.081 11 H 1 0.5616 0.8274 5.0E-4 0.8274 -0.5616 -4.0E-4 1.0E-4 -6.0E-4 1.0 -0.185 -0.1668 0.3518 -24.824 -22.382 47.206 -8.858 -7.986 16.844 -8.281 -7.466 15.746 12 C 13 0.9406 -0.3396 -1.0E-4 -1.0E-4 -6.0E-4 1.0 0.3396 0.9406 6.0E-4 -0.0258 -0.0039 0.0297 -13.762 -2.103 15.865 -4.911 -0.75 5.661 -4.591 -0.701 5.292 13 H 1 PT558.600S Fri Aug 4 00:13:44 2023 -19.18716 -10.29309 -10.27048 -10.26868 -10.26212 -10.25681 -10.25630 -10.25293 -1.07580 -0.92485 -0.82234 -0.81511 -0.69794 -0.66718 -0.61927 -0.56636 -0.52352 -0.50216 -0.47855 -0.47273 -0.45552 -0.45460 -0.41433 -0.40022 -0.38960 -0.31378 -0.30964 -0.28168 -0.14031 0.09230 0.13540 0.19799 0.21144 0.21466 0.24787 0.25915 0.26696 0.27086 0.27983 0.28670 0.31633 0.33701 0.38475 0.40509 0.41954 0.45220 0.49424 0.51833 0.62938 0.64666 0.65896 0.67280 0.68629 0.68965 0.70722 0.71003 0.72552 0.73545 0.75520 0.78651 0.79717 0.80799 0.82812 0.88026 0.92658 0.93622 0.94775 0.95097 0.96777 0.98911 1.02592 1.06427 1.07596 1.12110 1.15031 1.18757 1.21015 1.24793 1.27745 1.27930 1.29648 1.36190 1.36659 1.37928 1.39737 1.45710 1.47596 1.51119 1.53014 1.53282 1.55124 1.56081 1.62158 1.79309 1.86879 1.88703 1.89664 1.91916 1.97253 1.99687 2.02152 2.03740 2.04434 2.08970 2.09123 2.09898 2.11710 2.16000 2.18805 2.22192 2.27336 2.32777 2.39947 2.41722 2.41827 2.49142 2.49518 2.52508 2.53279 2.55256 2.56244 2.58225 2.60940 2.62151 2.68315 2.70009 2.71298 2.73253 2.77233 2.82392 2.82640 2.87785 2.91604 2.95587 3.09191 3.18303 3.20383 3.28555 3.32140 3.36532 3.37783 3.46473 3.55613 3.63438 3.67583 4.06662 -19.18128 -10.28933 -10.27176 -10.26958 -10.26027 -10.25441 -10.25301 -10.25267 -1.06235 -0.92112 -0.81645 -0.81124 -0.68467 -0.66517 -0.61356 -0.56184 -0.51951 -0.49889 -0.47687 -0.46993 -0.44849 -0.43544 -0.39687 -0.38793 -0.38556 -0.30110 -0.28388 -0.27506 0.07160 0.09634 0.17970 0.19938 0.21268 0.21651 0.25245 0.25957 0.26795 0.27125 0.28919 0.29693 0.32012 0.33881 0.38843 0.40627 0.42250 0.45438 0.49711 0.52364 0.63395 0.65038 0.66337 0.67490 0.68911 0.69706 0.71011 0.71614 0.72877 0.73736 0.76447 0.79298 0.80425 0.81082 0.83617 0.88568 0.92992 0.93849 0.94735 0.95286 0.96983 0.99168 1.02749 1.06572 1.07880 1.12219 1.15771 1.19070 1.21204 1.25026 1.28213 1.29765 1.30045 1.36569 1.37313 1.38261 1.40593 1.45961 1.48384 1.51439 1.53634 1.54015 1.55381 1.56221 1.63746 1.80163 1.87226 1.89845 1.90010 1.92279 1.97514 2.00104 2.02458 2.04506 2.04806 2.09312 2.09508 2.10258 2.12047 2.16898 2.19130 2.22736 2.27910 2.33174 2.40722 2.42196 2.43068 2.49174 2.49680 2.52671 2.53490 2.55573 2.56300 2.58965 2.61211 2.62484 2.69109 2.70150 2.71608 2.74150 2.77468 2.82828 2.83755 2.88354 2.91829 2.95794 3.09437 3.18416 3.20650 3.29161 3.32399 3.36602 3.37820 3.46721 3.55819 3.63614 3.67801 4.06819 2-A. -6.8397 1.5121 0.0012 7.0049 -74.9310 -47.2086 -52.5138 4.4088 0.0042 -0.0008 -16.7132 11.0092 5.7040 4.4088 0.0042 -0.0008 -78.1684 -0.5689 -0.0008 -3.5786 13.4345 0.0099 4.0820 -0.1975 0.0003 -0.0012 -1148.9976 -319.2663 -55.7532 34.8786 0.0348 1.2963 -0.0025 -0.0014 -0.0002 -205.9955 -174.5728 -72.3447 -0.0042 0.0027 -0.5444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-DALTON-N03 MUMA 2023-08-04T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-345.5408349 S2=0.772613 S2-1=0. S2A=0.750329 RMSD=9.832e-09 Dipole=-2.6909587,0.5948985,0.0004575 Quadrupole=-12.4258716,8.1850821,4.2407896,3.2778626,0.0031514,-0.0006159 PG=C01 [X(C7H6O1)] 0 -1.721315 1.067971 -0.000095 0 -0.34707 1.285036 -0.000035 0 -2.40571 1.910187 -0.000193 0 0.049257 2.297321 -0.000075 0 0.033471 -1.109806 0.000152 0 0.72537 -1.946412 0.000241 0 -2.214095 -0.235378 -0.000071 0 -3.286235 -0.407266 -0.000154 0 0.532934 0.198568 0.000118 0 -1.338142 -1.323634 0.000041 0 -1.730438 -2.33561 0.000046 0 1.983851 0.465419 0.000221 0 2.262483 1.536228 0.000875 0 2.850934 -0.392937 -0.00034