Gaussian 16 15-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 150 C1[X(C30H19NO2)] RwB97XD Gen SP #p wb97xd/gen 406.3264999999998 0 1 AuxInfo=1/0/N:49,38,27,45,47,34,36,23,25,43,44,32,33,21,22,2,1,4,7,42,31,20,5,3,6,8,10,11,12,9,13,14,15/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1/rA:52C3C3C3C3C3C3C3C3C3C3C3C3NO1O1HHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s3;s13;s13;s1;s2;s4;s7;s12;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s11;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s10;s42;s42;s43;s43;s44;s44;s45s47;s45;s47;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/g16.orig /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1.exe "/scratch/local/Gau-58828.inp" -scrdir="/scratch/local/" nprocshared=16 chk=molecule_f.chk #p wb97xd/gen 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Singlepoint energy calculation of filename 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 12 12 12 12 12 12 12 12 12 12 12 12 14 16 16 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 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 -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 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/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 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 1398 RedAO= T EigKep= 1.05D-06 NBF= 1398 NBsUse= 1375 1.00D-06 EigRej= 8.65D-07 NBFU= 1375 (5D, 7F) 16 17 18 19 24 26 28 29 30 35 37 39 40 41 46 48 50 51 52 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 2 3 4 5 6 7 8 9 10 11 12 20 21 22 23 25 27 31 32 33 34 36 38 42 43 44 45 47 49 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 13 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 14 15 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 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 52 52 52 1.00e+00 60 F Grimme-D2 -0.0443534375 C30H19NO2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.3264999999998 AuxInfo=1/0/N:49,38,27,45,47,34,36,23,25,43,44,32,33,21,22,2,1,4,7,42,31,20,5,3,6,8,10,11,12,9,13,14,15/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1/rA:52C3C3C3C3C3C3C3C3C3C3C3C3NO1O1HHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s3;s13;s13;s1;s2;s4;s7;s12;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s11;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s10;s42;s42;s43;s43;s44;s44;s45s47;s45;s47;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1753631 0.0919638 0.0624855 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= 1549 1549 1549 1549 1549 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1359.25519322597 -1359.44075790187 -0.185564675892 -1359.57274719545 -0.131989293581 -1359.72961853965 -0.156871344199 -1359.73639245622 -0.006773916577 -1359.73691436921 -0.000521912992 -1359.73702125682 -0.000106887607 -1359.73704245661 -0.000021199790 -1359.73704949027 -0.000007033659 -1359.73705074580 -0.000001255533 -1359.73705125990 -0.000000514093 -1359.73705141069 -0.000000150794 -1359.73705145610 -0.000000045409 -1359.73705146951 -0.000000013413 -1359.73705147173 -0.000000002217 -1359.73705147234 -0.000000000608 -1359.73705147257 -0.000000000231 -1359.73705147281 -0.000000000242 -1359.73705147295 -0.000000000138 -1359.73705147317 -0.000000000218 -1359.73705147103 0.000000002140 -1359.73705147102 0.000000000008 -1359.73705147111 -0.000000000091 -1359.73705147110 0.000000000007 -1359.73705147091 0.000000000191 -1359.73705147079 0.000000000122 -1359.73705147064 0.000000000151 -1359.73705147062 0.000000000024 -1359.73705147057 0.000000000042 -1359.73705147060 -0.000000000022 -1359.73705147065 -0.000000000056 -1359.73705147062 0.000000000036 -1359.73705147064 -0.000000000020 -1359.73705147055 0.000000000085 -1359.73705147063 -0.000000000076 -1359.73705147060 0.000000000024 -1359.73705147 36 1.353023913010e+03 -9.147761300130e+03 3.441417017175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 134217728 LenX= 129083390 LenY= 126534578 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. PT208002.100S 2023-06-15T12:08:49.000 -19.27871 -19.27849 -14.67515 -10.34957 -10.32925 -10.32430 -10.32370 -10.31910 -10.31657 -10.31653 -10.31603 -10.31600 -10.31462 -10.31120 -10.31104 -10.31032 -10.30648 -10.30422 -10.30297 -10.30284 -10.30228 -10.30138 -10.29968 -10.29823 -10.29797 -10.29787 -10.29759 -10.29726 -10.29707 -10.29692 -10.29640 -10.29599 -10.29553 -1.33910 -1.16007 -1.02730 -0.99540 -0.97765 -0.97132 -0.96837 -0.93664 -0.90124 -0.88783 -0.87508 -0.86456 -0.86167 -0.85679 -0.85524 -0.84100 -0.82291 -0.78475 -0.76254 -0.73438 -0.72207 -0.71704 -0.71034 -0.70838 -0.70341 -0.69397 -0.66985 -0.65785 -0.64931 -0.63687 -0.63253 -0.63010 -0.61059 -0.60876 -0.59860 -0.58329 -0.57415 -0.56030 -0.55853 -0.55640 -0.55061 -0.54745 -0.54356 -0.53880 -0.52881 -0.52503 -0.52331 -0.51859 -0.51587 -0.51418 -0.50531 -0.50227 -0.48481 -0.47626 -0.47440 -0.47254 -0.46155 -0.45823 -0.44530 -0.44010 -0.43905 -0.43542 -0.43321 -0.42894 -0.42632 -0.39942 -0.39721 -0.39499 -0.38315 -0.38122 -0.35887 -0.35130 -0.34748 -0.34045 -0.33685 -0.33042 -0.30885 -0.27915 -0.05897 -0.01510 0.02554 0.03265 0.03755 0.04232 0.04878 0.05168 0.05294 0.05697 0.06019 0.06351 0.07384 0.07471 0.07760 0.08083 0.08511 0.08913 0.09233 0.09586 0.09635 0.09921 0.10247 0.10643 0.11110 0.11165 0.11606 0.12202 0.12355 0.12767 0.13501 0.13642 0.14416 0.14596 0.14738 0.14981 0.15427 0.15902 0.16371 0.16415 0.16975 0.17076 0.17422 0.17888 0.18403 0.18561 0.18846 0.19169 0.19380 0.19569 0.19679 0.19838 0.20023 0.20357 0.20646 0.20883 0.21025 0.21366 0.21517 0.21937 0.22196 0.22460 0.22496 0.22677 0.22998 0.23244 0.23441 0.23832 0.24075 0.24316 0.24356 0.24519 0.24537 0.24894 0.25179 0.25387 0.25729 0.26073 0.26202 0.26240 0.26366 0.26621 0.26660 0.26739 0.26819 0.27181 0.27444 0.27492 0.27698 0.27852 0.27951 0.28101 0.28477 0.28816 0.28963 0.29182 0.29288 0.29353 0.29735 0.29858 0.30329 0.30497 0.30689 0.30800 0.31024 0.31292 0.31406 0.31633 0.32047 0.32086 0.32150 0.32423 0.32791 0.33097 0.33433 0.33479 0.33700 0.33900 0.34081 0.34210 0.34547 0.34671 0.34981 0.35143 0.35263 0.35431 0.35610 0.35766 0.35965 0.36142 0.36265 0.36445 0.36640 0.36835 0.36957 0.37159 0.37360 0.37562 0.37950 0.38148 0.38210 0.38305 0.38470 0.38800 0.38902 0.39414 0.39461 0.39628 0.39740 0.39907 0.40193 0.40405 0.40521 0.40693 0.40792 0.40932 0.41309 0.41460 0.41632 0.41890 0.42046 0.42196 0.42315 0.42497 0.42668 0.42719 0.42925 0.43101 0.43246 0.43324 0.43613 0.43709 0.43965 0.44222 0.44485 0.44910 0.45026 0.45088 0.45303 0.45505 0.45544 0.45823 0.46035 0.46071 0.46225 0.46440 0.46684 0.46919 0.46999 0.47375 0.47682 0.47805 0.48061 0.48092 0.48604 0.48629 0.48891 0.49105 0.49340 0.49435 0.49722 0.49882 0.50004 0.50339 0.50552 0.50766 0.51098 0.51343 0.51492 0.51818 0.52029 0.52098 0.52243 0.52801 0.52914 0.53088 0.53332 0.53554 0.53777 0.53817 0.54031 0.54426 0.54628 0.54854 0.54958 0.55273 0.55497 0.55617 0.55982 0.56701 0.56902 0.56997 0.57471 0.57761 0.57879 0.58084 0.58315 0.58657 0.58828 0.59046 0.59074 0.59335 0.59735 0.59839 0.59962 0.60294 0.60326 0.60537 0.60799 0.60952 0.61208 0.61339 0.61622 0.61823 0.62188 0.62334 0.62447 0.62674 0.62915 0.63357 0.63680 0.64024 0.64173 0.64362 0.64523 0.64640 0.65166 0.65305 0.65391 0.65533 0.65781 0.65936 0.66297 0.66527 0.66711 0.66751 0.66977 0.67299 0.67511 0.67659 0.67793 0.68310 0.68431 0.68593 0.68819 0.69234 0.69339 0.69457 0.69695 0.69989 0.70078 0.70427 0.70655 0.70758 0.71107 0.71229 0.71417 0.71550 0.71790 0.71910 0.72025 0.72463 0.72558 0.72584 0.72789 0.72891 0.73074 0.73277 0.73560 0.73741 0.73942 0.74110 0.74276 0.74456 0.74701 0.74948 0.75115 0.75305 0.75478 0.75561 0.76028 0.76149 0.76298 0.76415 0.76542 0.76672 0.76761 0.76894 0.77336 0.77407 0.77874 0.77898 0.77987 0.78367 0.78673 0.78916 0.79045 0.79210 0.79368 0.79717 0.79950 0.80247 0.80333 0.80535 0.80666 0.80787 0.81058 0.81227 0.81378 0.81499 0.81759 0.81955 0.82195 0.82243 0.82462 0.82627 0.82871 0.83060 0.83302 0.83616 0.83657 0.84168 0.84393 0.84566 0.84698 0.84845 0.84893 0.85233 0.85840 0.85952 0.86233 0.86290 0.86614 0.86810 0.87311 0.87619 0.87715 0.87875 0.87928 0.88436 0.88520 0.88902 0.89052 0.89231 0.89525 0.89715 0.90043 0.90228 0.90755 0.90969 0.91210 0.91317 0.91783 0.91821 0.92145 0.92986 0.93185 0.93572 0.93654 0.94153 0.94735 0.94889 0.95121 0.95602 0.95701 0.95880 0.96440 0.96896 0.97270 0.97303 0.98041 0.98087 0.98523 0.98846 0.98992 0.99568 0.99772 0.99866 1.00332 1.00779 1.01489 1.01647 1.02428 1.02568 1.02703 1.03214 1.03360 1.03529 1.03874 1.04181 1.04638 1.04780 1.05378 1.05719 1.06038 1.06207 1.06355 1.06443 1.06704 1.07011 1.07487 1.07676 1.08003 1.08249 1.08407 1.08875 1.09008 1.09486 1.09533 1.09946 1.10192 1.10267 1.10939 1.11103 1.11706 1.12088 1.12439 1.12553 1.12744 1.13278 1.13747 1.13988 1.14746 1.14999 1.15308 1.15846 1.16109 1.16225 1.16607 1.17297 1.17611 1.17813 1.18809 1.19067 1.19833 1.20021 1.20429 1.20974 1.21583 1.22038 1.22454 1.22545 1.23338 1.23580 1.23867 1.24358 1.24784 1.25060 1.25689 1.26121 1.26843 1.27561 1.27803 1.27987 1.28768 1.29295 1.29685 1.30536 1.30569 1.31715 1.31955 1.32305 1.33055 1.33745 1.34107 1.34573 1.35483 1.36232 1.36697 1.37003 1.37110 1.38025 1.38169 1.38505 1.39539 1.39847 1.40295 1.40487 1.41193 1.41411 1.42046 1.42947 1.43289 1.43436 1.43774 1.44255 1.44531 1.45166 1.45604 1.45883 1.46314 1.46568 1.46891 1.47716 1.48488 1.48615 1.49029 1.49567 1.50215 1.50334 1.50490 1.50951 1.51195 1.51723 1.52139 1.52770 1.53003 1.53299 1.53866 1.54604 1.55436 1.56328 1.56780 1.57011 1.57553 1.57731 1.58110 1.58760 1.59838 1.60767 1.61272 1.61771 1.62081 1.62821 1.63054 1.63618 1.63871 1.64334 1.64690 1.64740 1.65041 1.65690 1.66103 1.67261 1.68102 1.68847 1.69272 1.69797 1.69938 1.70748 1.71066 1.71498 1.72001 1.72554 1.72845 1.73461 1.74489 1.74963 1.75814 1.76547 1.77149 1.77736 1.78173 1.78523 1.79258 1.79348 1.79624 1.80092 1.80505 1.81424 1.81756 1.82452 1.83014 1.83506 1.84358 1.84627 1.85256 1.86044 1.86517 1.87491 1.87673 1.87836 1.88675 1.89179 1.89562 1.89887 1.90248 1.90520 1.91018 1.91538 1.92251 1.92858 1.93070 1.93747 1.93963 1.94311 1.94523 1.94891 1.95512 1.96008 1.96519 1.97131 1.97435 1.97548 1.98567 1.98896 2.00026 2.00081 2.00557 2.00856 2.01041 2.01519 2.01926 2.02140 2.02372 2.02753 2.03449 2.03657 2.03846 2.04546 2.04650 2.05092 2.05520 2.06027 2.06214 2.07150 2.07584 2.07945 2.08538 2.09638 2.09752 2.10075 2.10807 2.11592 2.12172 2.12626 2.13340 2.13508 2.14625 2.14980 2.15424 2.15742 2.15974 2.16410 2.16576 2.17287 2.17952 2.18455 2.19199 2.20145 2.20588 2.20985 2.21547 2.22526 2.23255 2.23567 2.24676 2.25425 2.25658 2.27207 2.27469 2.28150 2.28194 2.28825 2.30011 2.30545 2.30683 2.31101 2.31619 2.31947 2.33038 2.33168 2.33748 2.34354 2.34981 2.35864 2.35933 2.36358 2.36993 2.37217 2.37929 2.38638 2.38956 2.39146 2.39990 2.41387 2.41558 2.42511 2.42918 2.43466 2.44124 2.44751 2.45669 2.45960 2.46300 2.46754 2.47959 2.48350 2.48805 2.49352 2.50600 2.51373 2.52389 2.52866 2.53024 2.54015 2.54742 2.54922 2.55237 2.56277 2.56690 2.57320 2.58440 2.59201 2.59352 2.59924 2.60847 2.61139 2.62072 2.62773 2.63746 2.65227 2.65542 2.65955 2.66755 2.67446 2.67727 2.68214 2.68448 2.68887 2.69516 2.69931 2.70815 2.71862 2.71887 2.72379 2.73034 2.73475 2.73594 2.74046 2.74191 2.75278 2.76181 2.76832 2.77225 2.77994 2.78363 2.78530 2.78659 2.78780 2.79309 2.79548 2.80232 2.80684 2.81114 2.81896 2.81990 2.82901 2.83108 2.83334 2.84200 2.84560 2.85359 2.86633 2.86684 2.87271 2.88172 2.88921 2.89191 2.90127 2.90316 2.90995 2.91158 2.91533 2.91795 2.92839 2.92960 2.93402 2.93940 2.94102 2.95042 2.95135 2.95825 2.95962 2.96241 2.96651 2.96968 2.97215 2.97647 2.98039 2.98215 2.98755 2.98908 2.99142 2.99507 2.99741 3.00397 3.00747 3.01056 3.01415 3.02088 3.02646 3.02922 3.03879 3.04669 3.05350 3.05580 3.05814 3.06074 3.06796 3.07258 3.07572 3.08424 3.08783 3.08909 3.10162 3.10576 3.10788 3.11617 3.12026 3.12869 3.13344 3.14155 3.14741 3.15021 3.15654 3.16213 3.16571 3.17858 3.18094 3.19025 3.19195 3.20300 3.20774 3.20962 3.21783 3.22325 3.23071 3.23312 3.23566 3.24391 3.24871 3.24936 3.25382 3.25658 3.27516 3.27667 3.27888 3.28635 3.28968 3.29621 3.29935 3.30670 3.31617 3.31961 3.32530 3.33258 3.33491 3.33971 3.34479 3.34614 3.35004 3.35246 3.35429 3.36489 3.36914 3.37235 3.37825 3.38106 3.38388 3.39101 3.39438 3.39614 3.40251 3.40316 3.40542 3.41123 3.41657 3.41810 3.42183 3.42282 3.43448 3.43651 3.44185 3.44497 3.45060 3.45192 3.45759 3.46074 3.46281 3.46466 3.46750 3.47509 3.47825 3.48172 3.48496 3.48626 3.48893 3.49193 3.49243 3.50039 3.50256 3.50685 3.50799 3.51065 3.51351 3.51847 3.51977 3.52450 3.52823 3.53494 3.53769 3.54005 3.54188 3.54696 3.54819 3.55151 3.55203 3.55624 3.55943 3.56080 3.56701 3.56908 3.57192 3.57479 3.58122 3.58254 3.58672 3.59458 3.59677 3.60014 3.60532 3.60986 3.61477 3.61672 3.62190 3.62635 3.63169 3.63433 3.63622 3.63929 3.64285 3.64639 3.64893 3.65208 3.65482 3.65957 3.66119 3.66656 3.67230 3.67540 3.68068 3.68283 3.68544 3.69095 3.69317 3.69761 3.69909 3.70256 3.70730 3.71703 3.72222 3.72471 3.73193 3.73942 3.74168 3.74353 3.75237 3.75903 3.77069 3.78495 3.78937 3.79171 3.80212 3.80418 3.81189 3.81961 3.82365 3.83274 3.84314 3.84823 3.85483 3.86581 3.86823 3.87844 3.88205 3.88734 3.89505 3.91191 3.91639 3.92791 3.93288 3.94314 3.95872 3.96798 3.97244 3.97815 3.98003 3.98440 3.99599 3.99791 4.01495 4.02578 4.02889 4.05025 4.05787 4.07376 4.07511 4.09939 4.10253 4.10737 4.12134 4.13843 4.14428 4.14800 4.15834 4.16517 4.16745 4.17948 4.18328 4.19657 4.20187 4.20482 4.21236 4.21757 4.22130 4.22531 4.23914 4.24302 4.25339 4.25556 4.26207 4.26366 4.26898 4.27033 4.28017 4.28690 4.28973 4.29517 4.29735 4.30353 4.30890 4.31718 4.32513 4.32685 4.33110 4.33360 4.33577 4.34444 4.34690 4.35181 4.35623 4.35977 4.36308 4.36636 4.37336 4.38261 4.39224 4.39861 4.39975 4.40784 4.41403 4.41963 4.42272 4.43281 4.43655 4.44200 4.45172 4.45826 4.46934 4.47129 4.47814 4.48346 4.48987 4.49167 4.49470 4.50198 4.51075 4.52381 4.53261 4.54907 4.56368 4.57458 4.58061 4.60161 4.61608 4.62410 4.64794 4.66097 4.67619 4.69014 4.71446 4.71751 4.75003 4.76580 4.77844 4.78251 4.78896 4.79872 4.80277 4.81036 4.81630 4.81882 4.82837 4.83719 4.84576 4.85382 4.85771 4.86847 4.89472 4.90330 4.91007 4.92086 4.94305 4.95304 4.95839 4.96216 4.97222 4.98403 4.99227 5.00791 5.01528 5.02157 5.02288 5.03660 5.04108 5.04995 5.06166 5.06633 5.08628 5.10537 5.11914 5.12886 5.13394 5.14536 5.17727 5.19088 5.19635 5.22693 5.23859 5.25568 5.25959 5.28824 5.29900 5.31124 5.31752 5.32611 5.33684 5.35254 5.35681 5.36584 5.37725 5.38674 5.40000 5.42025 5.42953 5.43263 5.44401 5.47392 5.50616 5.51920 5.53222 5.54725 5.56506 5.58291 5.60561 5.62216 5.66704 5.68755 5.70579 5.71760 5.73125 5.73270 5.74660 5.77616 5.81225 5.84473 5.86456 5.89379 5.91375 5.93042 6.01525 6.02992 6.06419 6.14237 6.30267 6.47529 6.48578 6.55705 6.62369 6.64683 6.66709 6.97097 6.97865 7.01202 7.16211 7.35036 7.48647 7.58975 7.82418 7.86021 22.76762 22.79214 22.80777 22.84112 22.90653 22.91987 22.93026 22.93264 22.94592 22.95579 22.99952 23.01554 23.05394 23.06906 23.08263 23.12266 23.12674 23.18079 23.18688 23.19238 23.26398 23.35737 23.37890 23.45698 23.47179 23.57557 23.70041 23.81674 23.95222 24.03536 32.96414 44.56569 44.78307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C N O O H H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H -0.555291 -0.458305 -0.281776 -0.645533 0.512266 0.084312 -0.493688 -0.606754 -0.440299 0.015439 -0.059498 0.085381 1.198191 -0.697321 -0.695708 0.680273 0.602038 0.622139 0.622571 0.757267 -0.562254 -0.603895 -0.763812 0.565343 -0.796586 0.663233 -0.492238 0.482624 0.470441 0.463948 0.686200 -0.411291 -0.416943 -0.774157 0.538102 -0.795741 0.561046 -0.562735 0.489673 0.491901 0.466905 0.717287 -0.514412 -0.548023 -0.802093 0.533370 -0.761766 0.562104 -0.517091 0.459890 0.470649 0.454616 -0.00000 6.6829 1.6249 0.0139 6.8777 -225.4199 -166.8947 -186.1900 -8.3000 1.8073 -4.4418 -32.5850 25.9401 6.6449 -8.3000 1.8073 -4.4418 438.2198 14.9531 0.7655 15.0127 63.2952 -5.7128 -12.0535 3.3597 7.5082 9.0245 -16404.3216 -6836.8740 -634.3523 -375.6976 15.7094 -130.1960 -91.5363 8.3390 -18.8159 -3473.2663 -2296.1896 -1369.2597 11.9875 18.6920 31.9064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) NSC-N555 X_PEMAY 2023-06-15T00:00:00.000 0 Singlepoint energy calculation of filename 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1359.7370515 RMSD=3.595e-09 Dipole=2.6292698,0.6392919,0.0054849 Quadrupole=-24.2261792,19.2858653,4.9403139,-6.1708367,1.3436716,-3.3023627 PG=C01 [X(C30H19N1O2)] 0 -3.216569 1.195402 0.06829 0 -4.571214 0.853207 0.078895 0 -4.939286 -0.478994 0.023639 0 -4.007907 -1.521017 -0.032191 0 -2.676248 -1.176325 -0.037513 0 -2.273261 0.187982 0.006149 0 -1.468555 -2.031414 -0.064983 0 -0.392753 -1.221803 -0.03278 0 -0.811939 0.170806 -0.013247 0 1.074186 -1.250368 -0.024704 0 1.485613 0.04832 0.005917 0 0.289019 0.956951 0.0067 0 -6.369731 -0.81867 0.030741 0 -6.669495 -1.997269 -0.009362 0 -7.172274 0.093925 0.075845 0 -2.920785 2.236055 0.115407 0 -5.339655 1.612555 0.129905 0 -4.34756 -2.54778 -0.065915 0 -1.486073 -3.113039 -0.099601 0 0.334428 2.425138 0.036134 0 1.157497 3.106073 0.937802 0 -0.463818 3.163038 -0.842308 0 1.164968 4.493257 0.970314 0 1.788017 2.545502 1.618152 0 -0.447193 4.551118 -0.81484 0 -1.084076 2.638924 -1.561605 0 0.364967 5.219361 0.094446 0 1.800695 5.009638 1.680411 0 -1.064908 5.111347 -1.507683 0 0.378179 6.303124 0.117609 0 2.878934 0.532676 0.032636 0 3.775764 0.056627 0.992009 0 3.324131 1.474497 -0.898311 0 5.089019 0.50589 1.014848 0 3.43626 -0.672553 1.719171 0 4.638545 1.921347 -0.87656 0 2.635853 1.856805 -1.644133 0 5.5246 1.438808 0.080058 0 5.773689 0.127516 1.765551 0 4.970945 2.649249 -1.608041 0 6.550146 1.790023 0.098471 0 1.880026 -2.478539 -0.084862 0 1.521638 -3.586534 0.689074 0 2.998293 -2.575529 -0.918587 0 2.268036 -4.756883 0.639938 0 0.663894 -3.52021 1.349865 0 3.741393 -3.745951 -0.968148 0 3.280149 -1.72885 -1.533498 0 3.38085 -4.840026 -0.188347 0 1.981486 -5.604039 1.253008 0 4.603826 -3.805986 -1.622428 0 3.963222 -5.753532 -0.228499