Gaussian 09 10-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 74 74 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylpropanoate) nosymm scf=maxcyc=512 490.36009999999976 0 1 AuxInfo=1/0/N:71,29,14,16,13,17,3,7,34,38,4,6,35,37,44,45,58,59,46,49,60,63,24,15,12,2,33,5,36,22,26,1,25,43,57,27,28,54,68/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(26,27)(28,29)(34,35)(38,39)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.3,25.3,26.3,27.3,28.3,29.3,31.3,33.1,36.1/rA:74nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHNCCCHHCHHHHOHHNCCCHHCHHHHOHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s5;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46s49;s49;s49;s36;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60s63;s63;s63;s15;s71;s71;s71;/rC:-1.0508,.0044,-.4262;-.2607,1.3296,-.3332;-.1635,2.0407,.8671;.6017,3.2031,.9776;1.3252,3.702,-.1192;1.251,2.9714,-1.3227;.4824,1.8192,-1.4207;.4967,1.2827,-2.3639;1.8285,3.2901,-2.1846;.6112,3.7227,1.9285;-.7006,1.6943,1.7432;-2.1582,-.029,.6527;-2.26,-1.046,1.6048;-3.2983,-1.0529,2.5408;-4.2692,-.048,2.5604;-4.1606,.9798,1.611;-3.1236,.9936,.6839;-3.0623,1.8115,-.0271;-4.8953,1.7818,1.6018;-3.3515,-1.8623,3.2652;-1.5331,-1.8491,1.618;-1.8095,-.0036,-1.8555;-1.995,1.0406,-2.1171;-1.0232,-.5761,-2.9504;-.4195,-1.0036,-3.8451;-3.1884,-.6909,-1.8335;-3.3915,-1.8717,-1.6539;-4.1485,.2166,-2.0467;-5.5043,-.268,-1.9225;-5.679,-1.0936,-2.6157;-6.1382,.5839,-2.1645;-5.6785,-.6013,-.8962;-.0804,-1.1881,-.2902;1.1834,-1.0344,.3004;2.047,-2.1104,.4723;1.6874,-3.4108,.0692;.4172,-3.5703,-.5136;-.4382,-2.4835,-.6877;-1.4154,-2.6644,-1.1199;.0711,-4.5489,-.8254;3.0283,-1.9279,.899;1.5167,-.0547,.6221;2.1364,4.8523,-.0435;1.9368,5.8743,-1.0834;2.3264,5.4683,1.2695;3.0945,6.8672,-1.0698;.9911,6.4172,-.9103;1.8789,5.4057,-2.0675;3.4704,6.4791,1.2037;1.4096,5.9771,1.6174;2.5848,4.6948,1.9993;2.9081,7.6768,-1.7814;4.0266,6.3516,-1.3533;3.2388,7.4727,.2113;3.5644,7.0041,2.1588;4.4144,5.9492,.9959;2.5979,-4.4767,.2198;3.2142,-4.6454,1.5448;2.2414,-5.7696,-.3634;4.4082,-5.5899,1.45;2.4805,-5.0585,2.2592;3.5512,-3.6817,1.9308;3.4686,-6.6792,-.3909;1.4333,-6.2641,.2049;1.8939,-5.6207,-1.3902;4.8168,-5.7863,2.4457;5.1933,-5.1305,.8272;4.0273,-6.8502,.9075;3.1913,-7.6754,-.7479;4.2225,-6.2548,-1.0738;-5.3841,-.0457,3.579;-5.4912,-1.0234,4.0594;-5.195,.6926,4.3693;-6.344,.2155,3.1189; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20357.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 12 12 12 12 12 12 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 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 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 /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 74 1.00e+00 60 T 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 1068 RedAO= T EigKep= 1.36D-06 NBF= 1068 NBsUse= 1056 1.00D-06 EigRej= 9.65D-07 NBFU= 1056 Grimme-D3 -0.0923436964 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.36009999999976 AuxInfo=1/0/N:71,29,14,16,13,17,3,7,34,38,4,6,35,37,44,45,58,59,46,49,60,63,24,15,12,2,33,5,36,22,26,1,25,43,57,27,28,54,68/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(26,27)(28,29)(34,35)(38,39)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.3,25.3,26.3,27.3,28.3,29.3,31.3,33.1,36.1/rA:74nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHNCCCHHCHHHHOHHNCCCHHCHHHHOHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s5;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46s49;s49;s49;s36;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60s63;s63;s63;s15;s71;s71;s71;/rC:-1.0508,.0044,-.4262;-.2607,1.3296,-.3331;-.1635,2.0407,.8671;.6017,3.2031,.9776;1.3252,3.702,-.1192;1.251,2.9714,-1.3227;.4824,1.8192,-1.4207;.4967,1.2827,-2.3639;1.8285,3.2901,-2.1846;.6112,3.7227,1.9285;-.7006,1.6943,1.7432;-2.1582,-.0291,.6527;-2.26,-1.046,1.6048;-3.2983,-1.0529,2.5408;-4.2692,-.048,2.5604;-4.1606,.9798,1.611;-3.1236,.9936,.6839;-3.0624,1.8116,-.0271;-4.8953,1.7818,1.6018;-3.3515,-1.8623,3.2652;-1.533,-1.8491,1.618;-1.8094,-.0036,-1.8555;-1.995,1.0406,-2.1171;-1.0232,-.5761,-2.9504;-.4195,-1.0036,-3.8451;-3.1884,-.6909,-1.8335;-3.3915,-1.8717,-1.6539;-4.1485,.2166,-2.0467;-5.5043,-.268,-1.9225;-5.679,-1.0936,-2.6157;-6.1382,.5839,-2.1645;-5.6785,-.6013,-.8962;-.0804,-1.1881,-.2902;1.1834,-1.0344,.3004;2.047,-2.1104,.4723;1.6874,-3.4108,.0692;.4172,-3.5703,-.5136;-.4382,-2.4835,-.6877;-1.4154,-2.6644,-1.1198;.0711,-4.5489,-.8253;3.0283,-1.9279,.899;1.5167,-.0547,.6221;2.1364,4.8523,-.0434;1.9368,5.8743,-1.0834;2.3264,5.4683,1.2695;3.0945,6.8672,-1.0698;.9912,6.4172,-.9103;1.8789,5.4057,-2.0675;3.4704,6.4791,1.2037;1.4096,5.9771,1.6174;2.5848,4.6948,1.9993;2.9081,7.6768,-1.7814;4.0266,6.3516,-1.3533;3.2388,7.4727,.2113;3.5644,7.0041,2.1588;4.4144,5.9492,.9959;2.5979,-4.4767,.2198;3.2143,-4.6454,1.5448;2.2414,-5.7696,-.3634;4.4082,-5.5899,1.45;2.4805,-5.0585,2.2592;3.5512,-3.6817,1.9308;3.4686,-6.6793,-.3909;1.4333,-6.2641,.2049;1.8939,-5.6207,-1.3902;4.8168,-5.7863,2.4457;5.1933,-5.1305,.8272;4.0272,-6.8502,.9075;3.1913,-7.6754,-.7479;4.2225,-6.2548,-1.0738;-5.3841,-.0456,3.579;-5.4912,-1.0234,4.0594;-5.195,.6926,4.3693;-6.344,.2154,3.1189; 0.0909949 0.0580640 0.0432499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1006 1014 1026 1028 1032 MxSgAt= 74 MxSgA2= 74. 1 Closed 1 1 1 -1705.27116412844 -1705.60530991687 -0.334145788429 -1705.97950178402 -0.374191867151 -1705.12084413982 0.858657644198 -1706.04149964959 -0.920655509765 -1706.12821331814 -0.086713668554 -1706.12895930544 -0.000745987297 -1706.12904027806 -0.000080972620 -1706.12905310674 -0.000012828677 -1706.12905398128 -0.000000874549 -1706.12905404984 -0.000000068553 -1706.12905406533 -0.000000015488 -1706.12905406676 -0.000000001432 -1706.12905406675 0.000000000004 -1706.12905406665 0.000000000105 -1706.12905406675 -0.000000000096 -1706.12905406701 -0.000000000263 -1706.12905407 17 1.698482026701e+03 -1.258575944901e+04 4.874438677524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3975935 IEndB= 3975935 NGot= 5502926848 MDV= 5500440638 LenX= 5500440638 LenY= 5499214082 Requested convergence on RMS density matrix=1.00D-08 within 512 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. PT15460.900S 2024-05-10T14:33:22.000 -14.33135 -14.33018 -10.33348 -10.24822 -10.23729 -10.23371 -10.23280 -10.22347 -10.22312 -10.22165 -10.22143 -10.22111 -10.21710 -10.20748 -10.20635 -10.20555 -10.20370 -10.19317 -10.19092 -10.18932 -10.18467 -10.18293 -10.18240 -10.18089 -10.17942 -10.17925 -10.17909 -10.17800 -10.17763 -10.17669 -10.17372 -10.17339 -10.17297 -10.17075 -1.13490 -1.05117 -1.04944 -1.04739 -0.95192 -0.94890 -0.92909 -0.88889 -0.86200 -0.85319 -0.83489 -0.79266 -0.78455 -0.78249 -0.77287 -0.76213 -0.75523 -0.75193 -0.74943 -0.73866 -0.71793 -0.69326 -0.69168 -0.66934 -0.66697 -0.65389 -0.62271 -0.61518 -0.61194 -0.60435 -0.60178 -0.59661 -0.57980 -0.57284 -0.56705 -0.55332 -0.54511 -0.54229 -0.52959 -0.51305 -0.50778 -0.49988 -0.49242 -0.48822 -0.48432 -0.48300 -0.48200 -0.47809 -0.47517 -0.47145 -0.46554 -0.46171 -0.45898 -0.45614 -0.45450 -0.44903 -0.44273 -0.44032 -0.43700 -0.43141 -0.42821 -0.42727 -0.42543 -0.42398 -0.42048 -0.41835 -0.40989 -0.40138 -0.39903 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0.41655 0.41826 0.42710 0.42919 0.43117 0.43692 0.44391 0.44804 0.45594 0.46005 0.46304 0.46829 0.47925 0.48347 0.48486 0.49112 0.49443 0.49521 0.49987 0.50256 0.50442 0.50874 0.51045 0.51286 0.51735 0.52366 0.52938 0.53442 0.53580 0.54136 0.54206 0.54410 0.55485 0.55648 0.55953 0.56285 0.56422 0.56982 0.57232 0.58013 0.58499 0.58585 0.58724 0.59270 0.59552 0.59766 0.60262 0.60579 0.60973 0.61141 0.61603 0.61962 0.62069 0.62493 0.62574 0.63299 0.63340 0.63579 0.64165 0.64428 0.64588 0.65213 0.65693 0.66187 0.66333 0.66596 0.66801 0.67227 0.67460 0.67807 0.67927 0.68006 0.68286 0.68682 0.68872 0.68926 0.69130 0.69395 0.69633 0.69962 0.70085 0.70277 0.70388 0.70675 0.71009 0.71171 0.71446 0.71840 0.71949 0.72141 0.72268 0.72469 0.72628 0.73194 0.73343 0.73604 0.73940 0.74125 0.74263 0.74832 0.75102 0.75340 0.75421 0.75728 0.76145 0.76284 0.76516 0.77243 0.77673 0.77890 0.77970 0.78176 0.78811 0.78961 0.79340 0.79763 0.79961 0.80579 0.80922 0.81132 0.81239 0.82024 0.82241 0.82787 0.83477 0.83599 0.84094 0.84498 0.84733 0.85075 0.85764 0.85992 0.86495 0.87106 0.87939 0.88140 0.88336 0.89118 0.89435 0.90368 0.91134 0.91408 0.91473 0.91914 0.92211 0.92496 0.92984 0.93106 0.93304 0.93821 0.94242 0.94733 0.95577 0.96114 0.96361 0.96784 0.97263 0.97743 0.97936 0.98690 0.99054 0.99829 1.00233 1.00945 1.01258 1.01589 1.02157 1.02580 1.02921 1.03350 1.03813 1.04134 1.04440 1.04807 1.05367 1.05965 1.06181 1.07033 1.07635 1.07899 1.08385 1.08818 1.09217 1.09309 1.09913 1.10596 1.10831 1.11728 1.11839 1.12792 1.13160 1.14126 1.14153 1.14879 1.15288 1.15807 1.16553 1.17235 1.18527 1.19182 1.19415 1.19765 1.20481 1.20799 1.21342 1.22163 1.22991 1.23310 1.24235 1.24607 1.24849 1.25536 1.26698 1.27212 1.28128 1.28385 1.29359 1.29793 1.30646 1.31252 1.32137 1.32676 1.33223 1.33940 1.34564 1.35084 1.35597 1.36655 1.37290 1.37437 1.38731 1.38829 1.39368 1.39796 1.40432 1.40889 1.42171 1.42494 1.43683 1.45132 1.45302 1.46014 1.46668 1.46993 1.47433 1.47728 1.48680 1.48882 1.49875 1.50565 1.51026 1.51178 1.51970 1.52303 1.52866 1.53700 1.53832 1.54426 1.54597 1.54602 1.55490 1.55899 1.56056 1.56375 1.56647 1.57145 1.57445 1.57637 1.57792 1.58185 1.58489 1.58809 1.59218 1.59369 1.59792 1.60041 1.60139 1.60347 1.60524 1.60987 1.61146 1.61523 1.61835 1.61909 1.62176 1.62607 1.63127 1.63364 1.63561 1.63806 1.64092 1.64590 1.64858 1.65310 1.65768 1.66491 1.66893 1.67084 1.67287 1.67675 1.68313 1.69167 1.69773 1.70839 1.71290 1.71415 1.71509 1.72005 1.72467 1.73010 1.73454 1.73476 1.73955 1.74306 1.74336 1.74703 1.75368 1.75810 1.76318 1.76772 1.77059 1.77746 1.77869 1.79089 1.79503 1.79847 1.80305 1.80719 1.81084 1.81435 1.81976 1.82607 1.83184 1.83287 1.83797 1.84640 1.85623 1.86190 1.86423 1.86855 1.87288 1.87967 1.88620 1.88853 1.89639 1.89997 1.90566 1.90785 1.91497 1.91780 1.92130 1.92883 1.93917 1.94272 1.94746 1.95438 1.95640 1.95948 1.96589 1.97857 1.98193 1.98913 1.99349 1.99740 1.99896 2.00411 2.00693 2.01311 2.02093 2.02515 2.02872 2.03423 2.03933 2.03955 2.05062 2.05391 2.06186 2.06419 2.06649 2.07813 2.07929 2.08249 2.08543 2.09339 2.09459 2.10129 2.10421 2.11482 2.11562 2.11670 2.12031 2.12769 2.13439 2.14301 2.15305 2.16351 2.16607 2.17211 2.17510 2.18210 2.19122 2.20172 2.20662 2.20770 2.21956 2.22344 2.22763 2.23726 2.24606 2.25245 2.26053 2.26545 2.26865 2.27100 2.28174 2.28469 2.29393 2.30087 2.31141 2.32049 2.32643 2.34084 2.34737 2.34927 2.36229 2.37447 2.39569 2.40528 2.41071 2.42302 2.42366 2.43086 2.43586 2.43964 2.44349 2.45239 2.45647 2.46272 2.47194 2.47878 2.48359 2.48582 2.49476 2.50345 2.50404 2.50790 2.51180 2.51636 2.51873 2.52183 2.53508 2.53985 2.54952 2.55526 2.55832 2.55935 2.56733 2.58888 2.59101 2.60172 2.60372 2.60506 2.60812 2.62510 2.63201 2.64055 2.64631 2.65250 2.65678 2.66207 2.67540 2.68171 2.69123 2.69411 2.70178 2.70258 2.71268 2.72243 2.72698 2.72811 2.73456 2.73794 2.74796 2.74899 2.75477 2.75491 2.75812 2.76984 2.77916 2.78332 2.79157 2.79727 2.80190 2.80949 2.81134 2.81665 2.82055 2.82610 2.83333 2.83703 2.83750 2.84528 2.84949 2.85422 2.85873 2.86594 2.87296 2.87907 2.88625 2.88750 2.88899 2.89124 2.89969 2.91037 2.91384 2.92153 2.92576 2.92596 2.93335 2.93437 2.93725 2.94400 2.94478 2.94507 2.95066 2.95632 2.95717 2.96320 2.96508 2.97303 2.98258 2.98480 2.99156 2.99904 3.01099 3.02008 3.02143 3.02642 3.02864 3.03306 3.04069 3.04738 3.06277 3.07890 3.08861 3.09932 3.10429 3.10675 3.11614 3.12404 3.13308 3.14062 3.16024 3.16886 3.17107 3.17263 3.18690 3.19871 3.20286 3.20497 3.21822 3.23137 3.23753 3.24327 3.24939 3.25889 3.27085 3.28880 3.29194 3.31505 3.32253 3.32709 3.34471 3.34711 3.35862 3.37974 3.42132 3.42250 3.43199 3.43836 3.46456 3.49220 3.52924 3.54513 3.55056 3.55934 3.57872 3.58058 3.59196 3.59400 3.60479 3.61169 3.61473 3.64025 3.65717 3.68239 3.71299 3.72157 3.73996 3.75479 3.76437 3.76720 3.78160 3.79385 3.80014 3.80213 3.82439 3.82676 3.82827 3.82974 3.83177 3.83569 3.87492 3.92738 3.96042 3.97133 4.01381 4.01480 4.02062 4.02979 4.03732 4.05091 4.05218 4.06223 4.06473 4.06628 4.12560 4.14050 4.14310 4.14665 4.16029 4.16495 4.17723 4.18151 4.19515 4.21047 4.21542 4.24131 4.27970 4.31468 4.31596 4.33098 4.43612 4.46805 4.67724 4.85049 4.85609 4.86029 4.88088 4.88932 5.05090 5.05974 5.10738 5.10886 5.11242 5.15798 5.29500 5.38754 5.38937 5.40869 5.62183 5.65288 5.65404 5.89482 23.64463 23.70182 23.71810 23.80333 23.81854 23.82107 23.84984 23.86750 23.87058 23.87537 23.89602 23.89780 23.91786 23.92650 23.92818 23.93646 23.96163 23.97329 23.98119 23.98766 23.99905 24.01591 24.05748 24.06218 24.08882 24.10607 24.11221 24.11960 24.18058 24.18283 24.20247 24.36887 35.59865 35.60209 35.88801 49.90903 49.92019 49.92224 50.02941 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 C C C C C C C H H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H H N C C C H H C H H H H O H H N C C C H H C H H H H O H H C H H H 2.006571 0.230887 -0.456936 0.046264 -0.333471 -0.444294 -0.727051 0.136843 0.130005 0.138115 0.158960 0.481994 -0.628023 -0.510156 0.458297 -0.515031 -0.224140 0.144214 0.132644 0.128448 0.178779 0.519072 0.223241 -0.690749 -0.248549 -0.785078 -0.209165 0.061439 -0.222186 0.173355 0.170115 0.182570 0.238209 -0.493898 -0.272511 -0.258333 0.154752 -0.341544 0.169966 0.136005 0.124277 0.167208 0.175937 -0.177556 0.035648 -0.247966 0.148415 0.167334 -0.527825 0.160201 0.162748 0.169834 0.144717 -0.214197 0.172566 0.148933 0.176228 -0.147286 0.021516 -0.269714 0.147932 0.164731 -0.509502 0.159027 0.164485 0.168782 0.143897 -0.213817 0.172354 0.148993 -0.451534 0.148716 0.172197 0.153092 0.00000 -3.1722 3.7437 4.0935 6.3902 -202.4996 -248.7309 -235.7428 -2.6095 0.9938 -6.4317 26.4915 -19.7398 -6.7517 -2.6095 0.9938 -6.4317 -173.1903 -57.0281 108.3376 -93.6896 42.5681 6.5198 -5.4788 61.1681 -72.5518 16.4247 -10316.5127 -22355.2290 -4091.6304 41.8199 167.5050 137.5884 441.5169 -10.2312 -2.7954 -5774.2928 -2223.6903 -3607.0035 64.0940 -286.9636 119.0998 GINC-KIMIK2192 EGARCIAP 2024-05-10T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1706.1290541 RMSD=3.369e-09 Dipole=-1.2480374,1.4728964,1.6105008 Quadrupole=19.6957767,-14.6760389,-5.0197377,-1.9400908,0.7388499,-4.7818026 PG=C01 [X(C32H35N3O4)] 0 -1.050777 0.004432 -0.426174 0 -0.260742 1.329596 -0.333145 0 -0.163534 2.040681 0.867148 0 0.601726 3.2031 0.977562 0 1.325182 3.701998 -0.119166 0 1.250976 2.971398 -1.322697 0 0.482417 1.819229 -1.420713 0 0.496715 1.282718 -2.363902 0 1.828506 3.290125 -2.18455 0 0.611189 3.722666 1.928542 0 -0.700567 1.694252 1.743209 0 -2.158208 -0.029051 0.652718 0 -2.259993 -1.045991 1.604806 0 -3.298299 -1.052892 2.540813 0 -4.269237 -0.048016 2.560434 0 -4.160569 0.979784 1.610955 0 -3.123598 0.993612 0.683943 0 -3.062351 1.811551 -0.027088 0 -4.895297 1.781825 1.601755 0 -3.351497 -1.862334 3.265164 0 -1.533047 -1.849126 1.618035 0 -1.809448 -0.003615 -1.855469 0 -1.99499 1.040588 -2.117096 0 -1.023177 -0.576078 -2.950394 0 -0.419518 -1.003563 -3.845149 0 -3.188409 -0.690922 -1.833489 0 -3.391472 -1.871659 -1.653915 0 -4.148475 0.216604 -2.046735 0 -5.504322 -0.26804 -1.922541 0 -5.678979 -1.093578 -2.615715 0 -6.138176 0.583944 -2.164538 0 -5.678463 -0.60134 -0.896216 0 -0.080446 -1.188076 -0.290152 0 1.183449 -1.034436 0.300357 0 2.047033 -2.110369 0.472315 0 1.68745 -3.410792 0.069201 0 0.417176 -3.570297 -0.513582 0 -0.438209 -2.483476 -0.687699 0 -1.415394 -2.664354 -1.119846 0 0.07107 -4.54887 -0.825349 0 3.028267 -1.927884 0.898974 0 1.516663 -0.054741 0.62208 0 2.136384 4.852256 -0.043449 0 1.936848 5.874316 -1.083399 0 2.326373 5.468306 1.269547 0 3.09448 6.867232 -1.06977 0 0.991154 6.417229 -0.910295 0 1.878868 5.405656 -2.067461 0 3.470437 6.47912 1.203707 0 1.409574 5.977146 1.617418 0 2.584843 4.694788 1.999299 0 2.90812 7.676833 -1.781421 0 4.026603 6.351556 -1.353286 0 3.238811 7.47269 0.211267 0 3.564428 7.004071 2.158769 0 4.414385 5.949208 0.995924 0 2.597892 -4.476672 0.219798 0 3.214252 -4.645386 1.544821 0 2.241418 -5.769576 -0.363389 0 4.408214 -5.589908 1.45002 0 2.480503 -5.058501 2.25918 0 3.551238 -3.681664 1.930782 0 3.468573 -6.679253 -0.39091 0 1.433328 -6.264109 0.204924 0 1.893878 -5.620656 -1.390216 0 4.816766 -5.786267 2.445695 0 5.193264 -5.130456 0.827213 0 4.027249 -6.850178 0.907526 0 3.191304 -7.675382 -0.747883 0 4.222515 -6.254803 -1.07379 0 -5.384123 -0.045645 3.578961 0 -5.491178 -1.023366 4.059354 0 -5.195001 0.692612 4.369272 0 -6.343982 0.215446 3.118876