Gaussian 16 15-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 174 C1[X(C32H23NO4)] RB3LYP Gen SP #p b3lyp/gen 462.3466999999997 0 1 AuxInfo=1/0/N:55,51,27,23,25,21,22,42,43,32,33,2,44,46,34,36,1,4,7,20,41,31,5,3,48,38,6,8,10,11,12,9,13,14,15,59,60/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(34,35)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,34.1,35.1/rA:60C3C3C3C3C3C3C3C3C3C3C3C3NO1O1HHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHCHHHOO/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;s10;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;;s51;s51;s51;;s55;s55;s55;s48s55;s38s51;/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-34117.inp" -scrdir="/scratch/local/" nprocshared=16 chk=molecule_h.chk #p b3lyp/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=-5/1,2,3 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 53 54 55 56 57 58 59 60 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 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 16 16 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 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 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 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 -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: 9 ShMem 1 Linda. NBasis= 1588 RedAO= T EigKep= 1.04D-06 NBF= 1588 NBsUse= 1563 1.00D-06 EigRej= 9.46D-07 NBFU= 1563 (5D, 7F) 16 17 18 19 24 26 28 29 30 35 37 39 40 45 47 49 50 52 53 54 56 57 58 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 41 42 43 44 46 48 51 55 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 59 60 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 60 60 60 1.00e+00 60 T C32H23NO4 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 0 0 0 0 0 0 0 0 462.3466999999997 AuxInfo=1/0/N:55,51,27,23,25,21,22,42,43,32,33,2,44,46,34,36,1,4,7,20,41,31,5,3,48,38,6,8,10,11,12,9,13,14,15,59,60/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(34,35)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,34.1,35.1/rA:60C3C3C3C3C3C3C3C3C3C3C3C3NO1O1HHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHCHHHOO/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;s10;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;;s51;s51;s51;;s55;s55;s55;s48s55;s38s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1194818 0.0670584 0.0442288 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= 1718 1718 1718 1718 1718 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 1 1 -1588.49231633307 -1588.76229052920 -0.269974196138 -1587.20185418197 1.560436347236 -1589.16133870882 -1.959484526848 -1589.34349742832 -0.182158719506 -1589.34944026576 -0.005942837442 -1589.35652874765 -0.007088481888 -1589.35801367815 -0.001484930496 -1589.35833453918 -0.000320861032 -1589.35837116776 -0.000036628577 -1589.35838427855 -0.000013110788 -1589.35838868427 -0.000004405725 -1589.35838988595 -0.000001201675 -1589.35839003561 -0.000000149666 -1589.35839007156 -0.000000035943 -1589.35839007298 -0.000000001422 -1589.35839007174 0.000000001241 -1589.35839007057 0.000000001162 -1589.35839007358 -0.000000003002 -1589.35839007971 -0.000000006130 -1589.35839007850 0.000000001209 -1589.35839007828 0.000000000218 -1589.35839007756 0.000000000719 -1589.35839007672 0.000000000839 -1589.35839007551 0.000000001211 -1589.35839007477 0.000000000745 -1589.35839007441 0.000000000360 -1589.35839007439 0.000000000016 -1589.35839007442 -0.000000000033 -1589.35839007409 0.000000000333 -1589.35839007429 -0.000000000202 -1589.35839007427 0.000000000021 -1589.35839007425 0.000000000017 -1589.35839007414 0.000000000115 -1589.35839007424 -0.000000000104 -1589.35839007412 0.000000000124 -1589.35839007399 0.000000000127 -1589.35839007 37 1.581057568631e+03 -1.094242625253e+04 4.149988911352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 134217728 LenX= 127620114 LenY= 124342204 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. PT180600.600S 2023-06-15T09:13:33.000 -19.17101 -19.17065 -19.15048 -19.15009 -14.54380 -10.24684 -10.24662 -10.23688 -10.23578 -10.23246 -10.21644 -10.20872 -10.20826 -10.20445 -10.20213 -10.20073 -10.20058 -10.20025 -10.19971 -10.19547 -10.19313 -10.19256 -10.19175 -10.19166 -10.19147 -10.19096 -10.19096 -10.19014 -10.18858 -10.18767 -10.18739 -10.18682 -10.18552 -10.18486 -10.18469 -10.18146 -10.18134 -1.21949 -1.07908 -1.07879 -1.04601 -0.91851 -0.88775 -0.87404 -0.86678 -0.86399 -0.83150 -0.79838 -0.78593 -0.77792 -0.76943 -0.76275 -0.76203 -0.76086 -0.74363 -0.73110 -0.71545 -0.70799 -0.67959 -0.65889 -0.63724 -0.62549 -0.62382 -0.62045 -0.61875 -0.60450 -0.59780 -0.57485 -0.56236 -0.55838 -0.55004 -0.54147 -0.53810 -0.53339 -0.52915 -0.51066 -0.50653 -0.49850 -0.49712 -0.48366 -0.48281 -0.48101 -0.48070 -0.47397 -0.46339 -0.45904 -0.45847 -0.45533 -0.44520 -0.44056 -0.43830 -0.43796 -0.43543 -0.43177 -0.43106 -0.42294 -0.41916 -0.41019 -0.40056 -0.39549 -0.39070 -0.38946 -0.37899 -0.37594 -0.37238 -0.37048 -0.36317 -0.36131 -0.35806 -0.35353 -0.34298 -0.34151 -0.33628 -0.33260 -0.31352 -0.30854 -0.30819 -0.29506 -0.29001 -0.27968 -0.27483 -0.27078 -0.26521 -0.24891 -0.24162 -0.23269 -0.20175 -0.11918 -0.08354 -0.04061 -0.03510 -0.02804 -0.02549 -0.02023 -0.01576 -0.01034 -0.00808 -0.00294 0.00015 0.00785 0.01317 0.01731 0.01876 0.01966 0.02233 0.02604 0.03174 0.03241 0.03516 0.03745 0.04196 0.04453 0.04833 0.05131 0.05297 0.05651 0.05780 0.06121 0.06569 0.06897 0.07077 0.07229 0.07529 0.07731 0.07913 0.08386 0.08672 0.08959 0.09352 0.09448 0.09787 0.10174 0.10324 0.10612 0.10823 0.11189 0.11282 0.11526 0.11720 0.11842 0.11958 0.12517 0.12598 0.12853 0.12983 0.13174 0.13344 0.13595 0.13827 0.13966 0.14138 0.14331 0.14442 0.14710 0.14870 0.15114 0.15234 0.15461 0.15498 0.15805 0.16128 0.16238 0.16410 0.16775 0.16905 0.17230 0.17441 0.17524 0.18028 0.18064 0.18343 0.18460 0.18493 0.18775 0.19055 0.19264 0.19399 0.19543 0.19899 0.20098 0.20315 0.20510 0.20629 0.20725 0.20807 0.20904 0.21249 0.21327 0.21573 0.21677 0.21978 0.22069 0.22153 0.22567 0.22606 0.22802 0.22815 0.22999 0.23267 0.23394 0.23745 0.23898 0.23930 0.24016 0.24174 0.24501 0.24726 0.24843 0.24944 0.25090 0.25177 0.25408 0.25576 0.25893 0.25953 0.26133 0.26185 0.26349 0.26439 0.26776 0.26904 0.27094 0.27151 0.27259 0.27461 0.27478 0.27531 0.27892 0.28067 0.28134 0.28371 0.28424 0.28731 0.29030 0.29174 0.29195 0.29355 0.29445 0.29614 0.29779 0.30179 0.30205 0.30390 0.30578 0.30752 0.30969 0.31134 0.31242 0.31417 0.31558 0.31603 0.31657 0.31821 0.32040 0.32176 0.32295 0.32370 0.32594 0.32729 0.32855 0.32984 0.33102 0.33216 0.33384 0.33572 0.33904 0.33994 0.34087 0.34406 0.34725 0.34957 0.34988 0.35086 0.35239 0.35431 0.35605 0.35800 0.35982 0.36230 0.36244 0.36498 0.36610 0.36674 0.36969 0.37024 0.37286 0.37487 0.37609 0.37752 0.37888 0.38037 0.38318 0.38474 0.38553 0.38888 0.39039 0.39086 0.39189 0.39423 0.39672 0.39751 0.39997 0.40213 0.40302 0.40580 0.40718 0.40842 0.40951 0.41171 0.41275 0.41388 0.41596 0.41776 0.42191 0.42249 0.42528 0.42801 0.42875 0.43132 0.43211 0.43447 0.43769 0.43818 0.44042 0.44121 0.44287 0.44497 0.44811 0.45031 0.45232 0.45329 0.45521 0.45748 0.45893 0.46045 0.46287 0.46646 0.46761 0.46876 0.46993 0.47242 0.47592 0.47719 0.48003 0.48366 0.48582 0.48858 0.49129 0.49284 0.49598 0.49737 0.50049 0.50196 0.50427 0.50553 0.50753 0.50905 0.51041 0.51397 0.51501 0.51689 0.51939 0.52055 0.52090 0.52367 0.52660 0.52732 0.53110 0.53193 0.53486 0.53567 0.53625 0.53959 0.54106 0.54296 0.54543 0.54991 0.55161 0.55220 0.55425 0.55626 0.55744 0.55866 0.56062 0.56327 0.56470 0.56552 0.56931 0.57110 0.57323 0.57406 0.57754 0.57869 0.58139 0.58269 0.58440 0.58786 0.59014 0.59280 0.59490 0.59718 0.59894 0.60146 0.60332 0.60363 0.60706 0.60886 0.60893 0.61004 0.61230 0.61367 0.61640 0.61741 0.62051 0.62323 0.62498 0.62681 0.62816 0.62979 0.63238 0.63407 0.63587 0.63788 0.64235 0.64326 0.64404 0.64641 0.64746 0.64797 0.64992 0.65139 0.65193 0.65366 0.65699 0.65874 0.66015 0.66282 0.66340 0.66480 0.66574 0.66924 0.66983 0.67167 0.67293 0.67405 0.67646 0.67705 0.68097 0.68184 0.68250 0.68457 0.68576 0.68772 0.69056 0.69136 0.69309 0.69469 0.69690 0.69870 0.70158 0.70374 0.70596 0.70671 0.70921 0.71088 0.71234 0.71289 0.71370 0.71613 0.71707 0.71875 0.72023 0.72366 0.72370 0.72578 0.72752 0.72998 0.73055 0.73287 0.73545 0.73653 0.73886 0.74172 0.74263 0.74430 0.74646 0.74680 0.74884 0.74996 0.75148 0.75640 0.75747 0.75779 0.75896 0.76154 0.76379 0.76547 0.76944 0.77029 0.77372 0.77527 0.77680 0.77810 0.78033 0.78296 0.78455 0.78732 0.78925 0.79096 0.79249 0.79561 0.79940 0.80090 0.80338 0.80398 0.80572 0.80790 0.81157 0.81420 0.81550 0.81837 0.82056 0.82090 0.82438 0.82708 0.82924 0.83161 0.83184 0.83604 0.83930 0.84147 0.84381 0.84781 0.84860 0.85130 0.85430 0.85909 0.86300 0.86477 0.86684 0.86895 0.87046 0.87459 0.87587 0.87909 0.88027 0.88093 0.88737 0.89104 0.89478 0.89780 0.90007 0.90229 0.90376 0.90787 0.91083 0.91337 0.91782 0.92037 0.92079 0.92465 0.92930 0.93255 0.93491 0.93677 0.93984 0.94213 0.94468 0.94773 0.95102 0.95312 0.95568 0.96077 0.96456 0.96604 0.96788 0.97098 0.97640 0.97697 0.97948 0.98345 0.98600 0.98729 0.98828 0.99081 0.99572 0.99688 0.99871 1.00247 1.00297 1.00762 1.00925 1.01328 1.01550 1.01626 1.02056 1.02169 1.02665 1.03156 1.03396 1.03606 1.04031 1.04222 1.04565 1.04966 1.05327 1.05618 1.05910 1.06255 1.06780 1.07316 1.07463 1.07785 1.08068 1.08384 1.08914 1.09064 1.09408 1.09815 1.10173 1.10448 1.10526 1.10710 1.11030 1.11800 1.12140 1.12287 1.12592 1.12957 1.13571 1.13936 1.14182 1.14887 1.15188 1.15418 1.15570 1.15962 1.16247 1.16361 1.16995 1.17676 1.17822 1.18001 1.18284 1.18947 1.19045 1.19543 1.19702 1.20230 1.20752 1.21248 1.21606 1.22126 1.22779 1.23377 1.23595 1.23859 1.24465 1.24876 1.25618 1.25738 1.26240 1.26885 1.26938 1.27385 1.28311 1.28408 1.28901 1.29448 1.29690 1.29927 1.30419 1.30807 1.30996 1.31246 1.31983 1.32765 1.32929 1.33298 1.33452 1.34190 1.34448 1.34822 1.35069 1.35563 1.36071 1.36351 1.36842 1.37207 1.37445 1.37862 1.38049 1.38568 1.38852 1.39383 1.39704 1.40039 1.40771 1.41277 1.41491 1.41736 1.42210 1.42909 1.42962 1.43133 1.43399 1.43938 1.44554 1.44605 1.45006 1.45432 1.45794 1.46167 1.46868 1.47409 1.48483 1.48834 1.49237 1.49661 1.49815 1.50177 1.50582 1.51012 1.51768 1.52911 1.53444 1.54026 1.54270 1.54683 1.55088 1.55799 1.56239 1.56779 1.57237 1.57640 1.58079 1.58855 1.59163 1.59504 1.60118 1.60349 1.60426 1.60840 1.61965 1.62429 1.62512 1.62905 1.63481 1.63849 1.64837 1.65141 1.65349 1.65812 1.66404 1.66882 1.67551 1.68005 1.68883 1.69245 1.69566 1.69839 1.70048 1.70512 1.71820 1.72131 1.72637 1.73292 1.73419 1.74239 1.75120 1.75862 1.76030 1.76438 1.76748 1.77147 1.77377 1.77621 1.78068 1.78266 1.78794 1.79133 1.79454 1.79914 1.80318 1.80497 1.80974 1.81662 1.81984 1.82187 1.83477 1.83585 1.83828 1.84188 1.84581 1.85273 1.85423 1.86182 1.86294 1.86692 1.86735 1.86980 1.87603 1.88057 1.88242 1.88829 1.89315 1.89556 1.89903 1.90394 1.90762 1.91090 1.91641 1.92143 1.92766 1.93003 1.93187 1.93517 1.93746 1.94363 1.94749 1.95012 1.95257 1.95684 1.96134 1.96499 1.96784 1.97998 1.98168 1.98520 1.99331 1.99857 2.00130 2.00434 2.01161 2.01628 2.01917 2.02386 2.02672 2.03469 2.03844 2.04106 2.04527 2.04649 2.05432 2.05582 2.06177 2.06697 2.06779 2.07312 2.08237 2.08363 2.09182 2.09524 2.09881 2.10354 2.10725 2.11362 2.11665 2.12035 2.12839 2.13010 2.13769 2.13805 2.14380 2.14541 2.15219 2.15831 2.16283 2.16845 2.17718 2.18275 2.19064 2.19353 2.19833 2.20221 2.21252 2.21536 2.22057 2.22860 2.23220 2.24097 2.24466 2.24836 2.25416 2.26039 2.26315 2.26948 2.27472 2.27892 2.28577 2.28699 2.29183 2.29625 2.30456 2.30963 2.31435 2.31816 2.32992 2.33473 2.33858 2.34216 2.34915 2.35567 2.36091 2.36930 2.37456 2.37688 2.38273 2.38837 2.39200 2.39698 2.40471 2.40711 2.41112 2.42303 2.42565 2.43569 2.43813 2.44002 2.44917 2.45522 2.46237 2.46603 2.46902 2.47235 2.47416 2.47568 2.47928 2.48197 2.48602 2.48607 2.49277 2.49665 2.50344 2.51683 2.52102 2.52416 2.53134 2.53615 2.54300 2.54706 2.54809 2.55316 2.56481 2.57205 2.57464 2.58428 2.58560 2.58944 2.59693 2.59930 2.60608 2.61262 2.61504 2.61840 2.62355 2.62911 2.63476 2.63783 2.64308 2.64984 2.65192 2.65677 2.66225 2.66949 2.67730 2.67760 2.68368 2.68868 2.69545 2.69805 2.70233 2.70494 2.70656 2.70810 2.71327 2.71723 2.71992 2.72251 2.72523 2.73348 2.73939 2.74266 2.74916 2.75101 2.75739 2.77125 2.77204 2.77463 2.78011 2.78415 2.79227 2.79344 2.79614 2.80392 2.80565 2.80982 2.81446 2.81997 2.82631 2.82807 2.83325 2.83804 2.84227 2.84652 2.85606 2.85906 2.86207 2.86374 2.86854 2.87313 2.87505 2.87708 2.88084 2.88465 2.88997 2.89474 2.89850 2.89898 2.90085 2.90728 2.90888 2.91063 2.91523 2.91737 2.92135 2.92646 2.93272 2.93535 2.93829 2.94548 2.95325 2.95884 2.96370 2.96651 2.97148 2.97583 2.98007 2.98290 2.98677 2.99447 3.00113 3.00293 3.01143 3.01509 3.01821 3.02617 3.02858 3.03702 3.03910 3.04522 3.04874 3.05016 3.05521 3.06155 3.06621 3.07443 3.09069 3.09300 3.09790 3.10195 3.10583 3.11016 3.12034 3.12220 3.12573 3.13266 3.13608 3.13658 3.14576 3.15453 3.15531 3.15799 3.16365 3.16918 3.17472 3.17801 3.18390 3.18898 3.19092 3.19812 3.20132 3.20816 3.21591 3.22183 3.22627 3.22703 3.23242 3.23701 3.23896 3.24146 3.24788 3.25206 3.25592 3.25842 3.26026 3.26169 3.26524 3.26733 3.27457 3.27802 3.28586 3.28626 3.29199 3.29498 3.29691 3.30007 3.30585 3.30832 3.31215 3.31381 3.31805 3.32197 3.32594 3.33137 3.33216 3.33703 3.33862 3.34753 3.35195 3.35633 3.35871 3.36060 3.36271 3.36721 3.37274 3.37332 3.37650 3.37789 3.38054 3.38406 3.38799 3.39144 3.39285 3.39581 3.39638 3.39933 3.40076 3.40348 3.40549 3.41257 3.41683 3.42015 3.42155 3.42365 3.42840 3.42978 3.43235 3.43726 3.44228 3.44515 3.44731 3.44973 3.45188 3.45649 3.46029 3.46200 3.46463 3.46722 3.47175 3.47399 3.47602 3.47885 3.48439 3.48870 3.48966 3.49115 3.49812 3.49900 3.50074 3.50256 3.50762 3.51174 3.51796 3.51851 3.51989 3.52135 3.52388 3.53236 3.53494 3.53684 3.54128 3.54433 3.54974 3.55037 3.55265 3.56044 3.56121 3.56711 3.57233 3.57361 3.57565 3.58105 3.58141 3.58661 3.58922 3.59157 3.59972 3.60087 3.60321 3.61200 3.61492 3.61755 3.62050 3.62407 3.62975 3.63304 3.63694 3.64193 3.64433 3.64867 3.65290 3.65799 3.66120 3.66421 3.67491 3.67886 3.68268 3.69072 3.69137 3.69924 3.70536 3.70912 3.71193 3.71451 3.72599 3.73681 3.74119 3.74970 3.75572 3.75954 3.76314 3.76423 3.77253 3.78099 3.78805 3.79410 3.80639 3.81006 3.81910 3.83853 3.84213 3.85210 3.85717 3.86799 3.87280 3.88086 3.88605 3.89488 3.90151 3.91460 3.91638 3.92395 3.93752 3.95065 3.95674 3.96076 3.97682 3.98063 3.98740 4.00765 4.01522 4.01668 4.02745 4.04120 4.06078 4.06682 4.06995 4.07500 4.08228 4.08414 4.08875 4.10436 4.10603 4.11784 4.12393 4.12697 4.13091 4.14278 4.14814 4.15160 4.15667 4.16109 4.16838 4.17221 4.17701 4.18265 4.19125 4.19484 4.19970 4.19998 4.20659 4.21419 4.21896 4.22436 4.22649 4.23157 4.23391 4.23890 4.24570 4.25208 4.25560 4.26339 4.26782 4.26913 4.27667 4.27968 4.28295 4.28600 4.28875 4.29440 4.29985 4.30252 4.30444 4.30637 4.31763 4.32203 4.32656 4.33519 4.33752 4.35328 4.35644 4.35853 4.36164 4.37612 4.38252 4.38532 4.39454 4.40075 4.40393 4.41375 4.42108 4.42851 4.44931 4.45758 4.46341 4.47428 4.49229 4.50010 4.51506 4.52055 4.53129 4.54700 4.55768 4.56397 4.57511 4.58810 4.59854 4.61415 4.62022 4.64807 4.65920 4.66869 4.67429 4.67958 4.68343 4.68529 4.68953 4.69756 4.70483 4.70898 4.71853 4.72125 4.73320 4.74448 4.76136 4.76814 4.76995 4.79737 4.80949 4.81491 4.83015 4.83696 4.84043 4.85715 4.86323 4.88597 4.89136 4.89586 4.90530 4.90948 4.91942 4.94070 4.95186 4.95643 4.96392 4.97566 4.97988 4.99392 5.00228 5.01391 5.01933 5.03288 5.04057 5.06704 5.08486 5.09129 5.10126 5.12022 5.13984 5.14102 5.15309 5.16972 5.17141 5.18623 5.20137 5.20817 5.22281 5.23021 5.23350 5.24431 5.25673 5.26792 5.29979 5.30706 5.32319 5.32894 5.33192 5.34400 5.36800 5.36845 5.37616 5.41319 5.42385 5.42978 5.45138 5.45899 5.49289 5.51388 5.53323 5.54274 5.55470 5.58706 5.61312 5.62585 5.63121 5.63762 5.65042 5.66598 5.69377 5.71463 5.74771 5.77687 5.79145 5.79640 5.79693 5.80180 5.83665 5.90718 5.91704 5.92000 5.92265 5.96045 6.01508 6.13492 6.13918 6.19275 6.35611 6.36921 6.45513 6.51534 6.53503 6.53914 6.54752 6.56531 6.56929 6.57401 6.66455 6.66691 6.85268 6.87980 6.89894 6.89992 6.91088 6.93623 6.93834 7.04703 7.23656 7.37212 7.37321 7.37958 7.45007 7.52752 7.52922 7.75706 7.78432 22.57694 22.58293 22.66820 22.68617 22.71874 22.77737 22.78937 22.81315 22.81677 22.85531 22.87348 22.88147 22.90383 22.93401 22.94200 22.95731 22.96715 23.01642 23.02132 23.05253 23.08273 23.12486 23.15906 23.21107 23.26362 23.34311 23.39113 23.48017 23.54507 23.66396 23.80910 23.88039 32.78525 44.42726 44.54302 44.55280 44.62978 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 53 54 55 56 57 58 59 60 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 C C C C H C H C H H C H H H C H H H O O -0.392634 -0.346007 -0.381188 -0.596195 0.604485 0.078012 -0.564857 -0.145868 -0.213948 -0.115427 0.051599 0.054411 0.956549 -0.606149 -0.606833 0.532370 0.507961 0.529491 0.510993 0.695517 -0.403339 -0.537499 -0.607687 0.396095 -0.573178 0.431288 -0.353752 0.341535 0.319307 0.320266 0.505880 -0.284805 -0.506227 -0.775367 0.333683 -0.542113 0.394754 0.558426 0.378751 0.396716 0.461876 -0.511043 -0.522322 -0.689932 0.362208 -0.475704 0.429691 0.521440 0.383150 0.389177 -0.754158 0.315173 0.239808 0.309664 -0.744587 0.246466 0.309339 0.311111 -0.461155 -0.465218 -0.00000 -9.4982 -2.9595 -1.5698 10.0717 -255.5654 -189.4973 -210.4322 -15.0092 8.5233 2.4009 -37.0671 29.0010 8.0661 -15.0092 8.5233 2.4009 -733.1327 -47.1219 -0.2994 -101.1929 -103.0254 -61.1884 -7.0326 6.1150 -29.2931 16.2495 -22760.4315 -10217.4853 -741.8851 -884.6797 354.0444 -207.2190 -67.0854 -15.2119 5.1191 -4414.3897 -3145.4610 -1914.1820 35.3467 157.4501 17.4404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N524 X_PEMAY 2023-06-15T00:00:00.000 0 Singlepoint energy calculation of filename 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1589.3583901 RMSD=9.681e-09 Dipole=-3.7368752,-1.1643386,-0.6176247 Quadrupole=-27.5584798,21.5615279,5.9969519,-11.1589698,6.33683,1.7849984 PG=C01 [X(C32H23N1O4)] 0 4.081585 -1.111966 -0.008725 0 5.404899 -0.65497 -0.014211 0 5.665775 0.710031 -0.028882 0 4.640435 1.670502 -0.026688 0 3.338563 1.215118 -0.015086 0 3.043809 -0.188959 -0.012025 0 2.068889 1.963263 0.014721 0 1.053406 1.061963 0.043144 0 1.5887 -0.290642 -0.000724 0 -0.411785 0.977137 0.084429 0 -0.725077 -0.365672 0.079213 0 0.541772 -1.171794 0.020203 0 7.060359 1.167223 -0.040667 0 7.264905 2.378749 -0.044323 0 7.947763 0.318393 -0.04657 0 3.88384 -2.175992 0.005031 0 6.234729 -1.34802 -0.006877 0 4.891384 2.722572 -0.030905 0 2.000571 3.042963 0.019677 0 0.622966 -2.6408 0.017107 0 -0.090369 -3.413262 0.948014 0 1.44282 -3.300113 -0.913137 0 0.032339 -4.799282 0.959737 0 -0.728397 -2.923481 1.67291 0 1.549655 -4.68791 -0.910685 0 1.97851 -2.717365 -1.653677 0 0.84874 -5.44211 0.029679 0 -0.512946 -5.379036 1.695942 0 2.178289 -5.180378 -1.644184 0 0.935964 -6.522687 0.035975 0 -2.075644 -0.960746 0.130324 0 -2.988637 -0.59761 1.13759 0 -2.495152 -1.903928 -0.813853 0 -4.258276 -1.147703 1.192466 0 -2.689977 0.123877 1.889004 0 -3.773735 -2.461266 -0.7767 0 -1.81862 -2.207869 -1.604198 0 -4.663435 -2.084009 0.232015 0 -4.955523 -0.87067 1.974132 0 -4.056827 -3.18189 -1.532088 0 -1.301106 2.145393 0.065158 0 -0.988389 3.293498 0.81954 0 -2.462399 2.184795 -0.717526 0 -1.799953 4.415449 0.800253 0 -0.107683 3.292283 1.451212 0 -3.283436 3.309206 -0.753242 0 -2.725633 1.327291 -1.323862 0 -2.956623 4.433758 0.011033 0 -1.561489 5.290494 1.392869 0 -4.164526 3.297675 -1.380637 0 -6.39959 -3.527534 -0.568801 0 -5.790712 -4.437721 -0.545883 0 -7.417397 -3.766893 -0.26553 0 -6.410595 -3.121052 -1.585893 0 -4.878046 5.662801 -0.722563 0 -5.290585 6.651631 -0.530022 0 -4.664182 5.561124 -1.791851 0 -5.604672 4.901142 -0.420367 0 -3.689054 5.581549 0.053747 0 -5.931396 -2.56674 0.368796