Gaussian 16 7-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RMN15 GenECP SP #p mn15/genecp sp nosymm gfprint gfinput integral(grid=superfine) guess=read geom=checkpoint scrf(smd,solvent=toluene) 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:1,8,6,11,10,7,5/CRV:2.3,3.3,4.1,5.2,6.1/rA:11CHHHOC3O1C3HN2N1/rB:s1;s1;s1;s1;s5;s6;s6;s8;s8;s10;/rC:;;;;;;;;;;; g16 Output=MeOCOCHN2_tzvpd.log nprocshared=20 mem=90GB oldchk=MeOCOCHN2_svpd chk=MeOCOCHN2_tzvpd #p mn15/genecp sp nosymm gfprint gfinput integral(grid=superfine) gues 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=32201,72=13,74=-73,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=13/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 MeOCOCHN2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 1 1 16 12 16 12 1 14 14 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 14.0030740 14.0030740 0 1 1 1 0 0 0 0 1 2 2 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 4.5500000 4.5500000 (Enter /opt/software/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. (5D, 7F) 2 3 4 9 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 1 6 8 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 10 11 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 5 7 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 7 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 11 11 11 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0.000000 1.097266 0.000000 1.092715 1.801384 0.000000 1.097267 1.782371 1.801379 0.000000 1.421766 2.075035 2.022208 2.075040 0.000000 2.335531 2.632038 3.227476 2.632110 1.340946 0.000000 2.637373 2.623228 3.703613 2.623337 2.252866 1.213974 0.000000 3.620240 3.974368 4.327789 3.974409 2.306790 1.455976 2.374093 0.000000 4.008736 4.488056 4.481220 4.488060 2.588941 2.262486 3.357168 1.085396 0.000000 4.687059 4.900930 5.509843 4.901016 3.500617 2.357693 2.755151 1.309612 2.055625 0.000000 5.680569 5.808761 6.561892 5.808887 4.576432 3.350614 3.453989 2.439906 3.107439 1.130411 0.000000 10.2117472 1.4734190 1.2982212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 341 341 341 341 341 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -376.190497843201 -376.234165536857 -0.043667693656 -376.366881019689 -0.132715482832 -376.366929797976 -0.000048778287 -376.367012407764 -0.000082609788 -376.367025561802 -0.000013154038 -376.367027866041 -0.000002304239 -376.367027936015 -0.000000069974 -376.367027957790 -0.000000021775 -376.367027959656 -0.000000001866 -376.367027959799 -0.000000000143 -376.367027959808 -0.000000000009 -376.367027959811 -0.000000000003 -376.367027960 13 3.735444116413e+02 -1.440088937001e+03 4.103200202620e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 11046431461 LenY= 11046313371 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. PT604.300S Wed Jun 7 09:38:50 2023 -10.09903 -10.09503 -1.17935 -1.15429 -1.05910 -0.91546 -0.78576 -0.66518 -0.60260 -0.59028 -0.56566 -0.53411 -0.52967 -0.51720 -0.49707 -0.45719 -0.44214 -0.40441 -0.35342 -0.33708 -0.28331 -0.03583 -0.01355 0.04970 0.07116 0.08903 0.08975 0.09810 0.11305 0.12398 0.12448 0.14166 0.15047 0.15747 0.17029 0.17453 0.19314 0.19656 0.20008 0.20218 0.22077 0.22932 0.23577 0.24978 0.26534 0.26842 0.27857 0.28224 0.28559 0.31032 0.31142 0.31950 0.32397 0.33149 0.33537 0.34231 0.35093 0.35170 0.35958 0.36871 0.37376 0.37867 0.38068 0.39125 0.40308 0.40942 0.41993 0.42782 0.42798 0.44269 0.45920 0.47537 0.47706 0.48126 0.48777 0.49596 0.50272 0.52111 0.52994 0.54252 0.54998 0.55240 0.57015 0.57969 0.58767 0.59724 0.59998 0.61788 0.62329 0.63903 0.64178 0.65264 0.66327 0.67388 0.67705 0.69441 0.70463 0.71307 0.73321 0.74134 0.75130 0.75146 0.76177 0.78135 0.79449 0.80385 0.81593 0.82612 0.83017 0.85642 0.86641 0.87889 0.89271 0.91698 0.91709 0.93470 0.94470 0.96360 0.99563 1.00672 1.03630 1.04519 1.05217 1.07642 1.08664 1.16079 1.17422 1.17636 1.20639 1.21065 1.22791 1.23874 1.24108 1.25107 1.28284 1.30276 1.30575 1.32323 1.34275 1.43627 1.45521 1.45830 1.50683 1.51085 1.54810 1.58367 1.62090 1.63037 1.69809 1.71150 1.73587 1.77695 1.79845 1.81841 1.83582 1.85671 1.89475 1.89692 1.90577 1.91993 1.94142 2.04392 2.04849 2.05881 2.08562 2.08814 2.11909 2.12533 2.15160 2.21824 2.23353 2.24311 2.30538 2.31087 2.33623 2.35477 2.42186 2.43233 2.43910 2.46815 2.47750 2.51432 2.53757 2.55460 2.56056 2.57461 2.58656 2.61052 2.65208 2.66186 2.70942 2.73732 2.77079 2.84142 2.84409 2.86369 2.87346 2.90616 2.97026 3.02316 3.03024 3.07933 3.10259 3.11257 3.14703 3.15968 3.16711 3.22078 3.23812 3.24015 3.28129 3.28462 3.32233 3.33540 3.36281 3.37126 3.39541 3.40986 3.41950 3.43053 3.49917 3.53453 3.53740 3.55683 3.58216 3.58376 3.60498 3.63259 3.63548 3.68176 3.75152 3.78547 3.90045 3.90432 3.99105 4.02478 4.09307 4.16561 4.20100 4.20222 4.28048 4.29793 4.33746 4.40891 4.43338 4.45054 4.49684 4.53838 4.54748 4.58130 4.67976 4.68060 4.71691 4.80369 4.84104 4.88892 4.91241 5.03634 5.08962 5.15172 5.16077 5.22713 5.25002 5.32152 5.41645 5.42459 5.53834 5.62171 5.82321 5.85817 6.01191 6.04479 6.14412 6.28827 6.31489 6.37283 6.38118 6.43917 6.48910 6.53322 6.65551 6.67260 6.74238 6.79762 6.90299 7.02312 7.09135 7.20947 7.32816 21.72009 22.10106 22.62602 30.81802 31.92977 42.48301 42.66048 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H H O C O C H N N -0.536472 0.224786 0.154092 0.224893 -0.160750 0.672938 -0.384797 -0.506628 0.270865 0.481652 -0.440579 -0.00000 -2.2145 -1.7671 0.7007 2.9185 -32.6479 -40.4165 -33.0215 2.3055 -1.2391 -1.7527 2.7141 -5.0545 2.3404 2.3055 -1.2391 -1.7527 212.4981 30.8885 -118.1311 78.6473 4.8018 -53.2394 53.8237 -2.7432 -44.7577 0.0462 -1210.1310 -129.0597 -867.1992 -104.2681 140.8132 -124.6891 -12.4332 25.1844 -51.1783 -231.7863 -317.8641 -168.9191 -0.4012 28.7886 -20.1940 GINC-NODE016 QSB14101 2023-06-07T00:00:00.000 0 MeOCOCHN2 0 1 Version=ES64L-G16RevC.01 HF=-376.367028 RMSD=3.780e-09 Dipole=-0.8712674,-0.6952197,0.2756785 Quadrupole=2.0178563,-3.7579015,1.7400452,1.7140563,-0.9212047,-1.303114 PG=C01 [X(C3H4N2O2)] 0 -3.4731058181 -0.7114410485 -1.0963496539 0 -2.6178511814 -1.0618602551 -1.687737432 0 -4.3713556438 -1.2839595349 -1.3400618827 0 -3.6264689513 0.3557174804 -1.3004275217 0 -3.2310823051 -0.9178535233 0.2893763615 0 -2.1558874416 -0.2884757385 0.7853355076 0 -1.422449773 0.4147875117 0.1210890129 0 -1.9974741905 -0.5639547028 2.2062093949 0 -2.6545374576 -1.1931146914 2.7982487874 0 -0.9782537078 -0.0033358108 2.8078565067 0 -0.0925849696 0.4899835831 3.3079127096