Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 12 12 23 23 114 (5D, 7F) def2SVP 30 30 C1[X(C4H6O2)] C1[X(C4H6O2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 80.0416 0 1 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:-.3545,-.2123,-1.4359;-.1202,-1.195,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0358,1.1979;-3.6817,-1.4706,1.502; /usr/local/CompChem/Gaussian/g16/g16 Output=Me_acrylate.log chk=Me_acrylate.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 4 4 6 6 7 9 9 9 2 3 4 5 6 7 8 9 10 11 12 1.0937 1.0941 1.3747 1.0911 1.4645 1.3496 1.2094 1.4119 1.1 1.0966 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 3 1 1 5 4 4 7 6 7 7 7 10 10 11 1 1 1 4 4 4 6 6 6 7 9 9 9 9 9 9 3 4 4 5 6 6 7 8 8 9 10 11 12 11 12 12 116.5574 118.3992 118.8664 121.4136 123.8299 114.2571 112.9461 124.6231 122.4304 115.8005 111.2723 106.4725 110.8597 110.0387 108.2165 109.9836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 3 3 1 1 5 5 4 8 6 6 6 1 1 1 1 4 4 4 4 6 6 7 7 7 4 4 4 4 6 6 6 6 7 7 9 9 9 5 6 5 6 7 8 7 8 9 9 10 11 12 -169.8988 18.6798 -18.4451 170.1335 -7.3284 172.8743 -179.302 0.9008 176.0116 -4.186 59.385 179.2902 -61.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 120 A 114 A 192 120 228.8473451254 12 1.00e+00 60 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 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 Berny optimization. local minimum Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.01463 0.02210 0.02331 0.02439 0.04354 0.06895 0.10240 0.10648 0.13301 0.15999 0.16017 0.16021 0.16045 0.16124 0.21950 0.23998 0.25057 0.26576 0.33446 0.33671 0.33969 0.34209 0.34377 0.34603 0.34698 0.41556 0.52094 0.62736 1.00713 -6.43896887e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2.06435 2.06453 2.51932 2.06469 2.80925 2.53020 2.27627 2.67737 2.07821 2.07056 2.07827 2.05840 2.11241 2.11238 2.12952 2.17061 1.98306 1.97384 2.15775 2.15160 2.02808 1.93569 1.85533 1.93561 1.92292 1.89180 1.92273 3.14150 0.00018 -0.00024 -3.14155 -0.00027 3.14133 3.14158 -0.00001 -3.14158 0.00001 1.04839 3.13861 -1.05462 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00006 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00007 0.00017 -0.00000 -0.00009 0.00001 0.00001 0.00002 -0.00007 0.00004 0.00003 -0.00017 -0.00002 0.00019 -0.00005 0.00008 -0.00003 0.00000 0.00005 0.00002 0.00006 -0.00003 -0.00005 -0.00005 0.00014 -0.00042 0.00039 -0.00016 0.00066 0.00056 0.00014 0.00004 0.00003 0.00013 0.00023 0.00023 0.00022 0.00001 0.00001 0.00007 0.00000 -0.00004 -0.00001 -0.00007 -0.00009 0.00003 0.00000 0.00001 -0.00004 0.00007 -0.00002 -0.00000 0.00002 -0.00002 -0.00011 0.00012 -0.00001 -0.00011 0.00002 0.00003 0.00003 -0.00005 -0.00002 -0.00002 -0.00006 0.00014 -0.00008 0.00012 -0.00019 -0.00007 -0.00001 0.00011 0.00012 0.00000 0.00041 0.00038 0.00039 0.00000 0.00000 0.00002 -0.00001 -0.00011 0.00016 -0.00008 -0.00018 0.00003 0.00001 0.00002 -0.00012 0.00011 0.00000 -0.00017 -0.00000 0.00017 -0.00016 0.00020 -0.00004 -0.00011 0.00007 0.00005 0.00009 -0.00008 -0.00007 -0.00007 0.00008 -0.00028 0.00031 -0.00004 0.00046 0.00049 0.00013 0.00015 0.00015 0.00013 0.00064 0.00062 0.00062 2.06435 2.06453 2.51933 2.06468 2.80914 2.53036 2.27620 2.67719 2.07825 2.07057 2.07829 2.05829 2.11252 2.11238 2.12935 2.17060 1.98323 1.97368 2.15795 2.15156 2.02797 1.93576 1.85538 1.93570 1.92283 1.89173 1.92266 3.14158 -0.00010 0.00008 3.14159 0.00020 -3.14137 -3.14147 0.00014 -3.14143 0.00014 1.04903 3.13923 -1.05401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000018 0.001103 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.216992e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 4 4 6 6 7 9 9 9 2 3 4 5 6 7 8 9 10 11 12 1.0924 1.0925 1.3332 1.0926 1.4866 1.3389 1.2046 1.4168 1.0997 1.0957 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 3 1 1 5 4 4 7 6 7 7 7 10 10 11 1 1 1 4 4 4 6 6 6 7 9 9 9 9 9 9 3 4 4 5 6 6 7 8 8 9 10 11 12 11 12 12 117.9377 121.0319 121.0304 122.0124 124.3667 113.6209 113.0924 123.6298 123.2778 116.2006 110.9067 106.3026 110.9022 110.1749 108.3924 110.1642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2 2 3 3 1 1 5 5 4 8 6 6 1 1 1 1 4 4 4 4 6 6 7 7 4 4 4 4 6 6 6 6 7 7 9 9 5 6 5 6 7 8 7 8 9 9 10 11 179.9946 0.0105 -0.0135 180.0023 -0.0153 -180.0153 -180.0006 -0.0006 -179.9995 0.0005 60.0682 179.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0036828328 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; 0.000000 1.093681 0.000000 1.094073 1.860939 0.000000 1.374720 2.125128 2.130508 0.000000 2.155004 3.102574 2.490233 1.091126 0.000000 2.505240 2.744682 3.476123 1.464480 2.155973 0.000000 2.762030 2.445422 3.838292 2.346741 3.309820 1.349591 0.000000 3.613703 3.950328 4.496331 2.370656 2.599951 1.209405 2.243809 0.000000 4.167672 3.781389 5.248619 3.644371 4.486759 2.339577 1.411919 2.625977 0.000000 4.741313 4.434920 5.773467 4.027908 4.741294 2.647814 2.081007 2.592872 1.100042 0.000000 4.595882 3.966198 5.655969 4.363772 5.314544 3.236485 2.018447 3.696002 1.096606 1.799815 0.000000 4.613507 4.371058 5.700943 3.987345 4.706048 2.654176 2.076536 2.661345 1.100755 1.782923 1.799795 0.000000 C4H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:2.1646,-.7771,.085;1.6366,-1.7104,-.13;3.2448,-.775,-.089;1.4725,.4057,-.0236;1.9829,1.3692,.0187;.011,.4984,-.0205;-.5928,-.708,-.0582;-.6118,1.5347,.0086;-2.0018,-.6931,.0309;-2.4475,-.1128,-.7905;-2.3282,-1.7384,-.0272;-2.3297,-.249,.9833; 6.8437078 2.8386886 2.0353990 -19.30168 -19.24372 -10.42710 -10.35396 -10.32949 -10.32513 -1.20212 -1.10687 -0.89403 -0.81391 -0.72482 -0.65399 -0.60036 -0.57782 -0.56313 -0.53173 -0.51132 -0.48874 -0.46852 -0.44261 -0.38827 -0.36860 -0.36268 0.00789 0.15263 0.15951 0.16202 0.18839 0.20575 0.21369 0.22520 0.24897 0.33181 0.35803 0.37218 0.41156 0.48146 0.52607 0.53230 0.55332 0.56135 0.57070 0.60172 0.63042 0.67549 0.70483 0.72012 0.72637 0.73622 0.73909 0.74882 0.76329 0.77118 0.81927 0.83361 0.87891 0.91374 0.97417 1.07820 1.11555 1.14657 1.16195 1.24080 1.30374 1.32595 1.34452 1.41454 1.42891 1.49782 1.59444 1.60652 1.66305 1.66669 1.71189 1.74069 1.76576 1.79712 1.81121 1.85946 1.88350 1.91508 1.92690 1.96950 1.97489 2.00101 2.04286 2.10270 2.19588 2.21753 2.26423 2.29787 2.36372 2.39655 2.42641 2.48245 2.57729 2.61424 2.72145 2.73913 2.76673 2.78909 2.86462 2.88660 2.94488 2.98748 3.01519 3.07445 3.11718 3.25698 3.28396 3.30758 3.54054 3.72087 3.76161 1-A. 0.5437 -2.0339 -0.1296 2.1094 -28.1656 -38.2652 -35.8392 2.8137 -0.5579 0.1398 5.9244 -4.1752 -1.7492 2.8137 -0.5579 0.1398 -4.5322 -7.7488 -0.3735 2.6578 -4.8004 -1.4318 -5.8855 1.6440 -0.7757 0.8190 -474.7597 -211.1318 -40.7825 2.4122 -4.5942 9.8076 1.5078 -1.2391 0.4612 -114.5924 -99.1846 -42.0635 1.6552 -0.8257 -0.5295 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:-.3966,-.2828,-1.5565;-.0987,-1.163,-.9821;.3661,.2188,-2.1567;-1.6518,.1652,-1.5263;-1.9671,1.0437,-2.0942;-2.7466,-.4584,-.7372;-2.3488,-1.5336,-.0456;-3.8768,-.0421,-.7194;-3.3417,-2.1804,.731;-4.166,-2.5368,.0963;-2.847,-3.0276,1.219;-3.7559,-1.4969,1.4865; 0.000000 1.092406 0.000000 1.092502 1.872220 0.000000 1.333165 2.114764 2.114829 0.000000 2.124938 3.097903 2.475543 1.092584 0.000000 2.494947 2.750916 3.487497 1.486591 2.169169 0.000000 2.767403 2.465160 3.859859 2.358819 3.314365 1.338924 0.000000 3.587563 3.949553 4.487329 2.375781 2.591482 1.204552 2.239095 0.000000 4.184184 3.806119 5.276655 3.667789 4.501793 2.339904 1.416803 2.638661 0.000000 4.692625 4.426383 5.762765 4.031645 4.738445 2.651215 2.080574 2.640525 1.099744 0.000000 4.608912 3.984297 5.679696 4.377073 5.322308 3.230735 2.019756 3.705560 1.095694 1.800319 0.000000 4.692444 4.424952 5.762605 4.033135 4.740849 2.653679 2.080541 2.645181 1.099772 1.783862 1.800224 0.000000 C4H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:2.1611,-.7697,.0001;1.6364,-1.7278,.0001;3.2535,-.7844,.0001;1.4894,.3819,-.0001;1.9977,1.349,-.0001;.0066,.4884,0;-.6054,-.7025,-.0001;-.587,1.5365,.0001;-2.022,-.6778,0;-2.4055,-.1583,-.8903;-2.3479,-1.7239,-.0032;-2.4055,-.164,.8936; 6.9379706 2.8177453 2.0297060 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 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 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 2.13926903e-01 -8.00212921e-01 -5.09915311e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 1 1 6 1 6 8 8 6 1 1 1 -0.046721814 -0.009407559 -0.031044492 0.003264828 0.005559055 0.010576355 0.003356601 0.007798950 0.008563208 0.048698126 0.002956353 0.008000989 -0.000472433 -0.000077672 -0.002038719 -0.014331104 -0.011529281 0.009755310 -0.000458549 0.006892816 -0.003604989 0.008201035 -0.000259983 -0.001252142 -0.001767425 -0.002129933 0.001572003 0.000241374 0.000082858 -0.000154883 -0.000012131 0.000423822 -0.000203115 0.000001492 -0.000309425 -0.000169526 0.048698126 0.013495191 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -306.140942695278 -306.140945242050 -0.000002546772 -306.140945443115 -0.000000201065 -306.140945453202 -0.000000010087 -306.140945458057 -0.000000004855 -306.140945458514 -0.000000000457 -306.140945458592 -0.000000000078 -306.140945458600 -0.000000000008 -306.140945458600 -0.000000000000 -306.140945459 9 3.033324811914e+02 -1.173266588090e+03 3.346609967744e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1529857478 LenY= 1529842637 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT305.100S Mon Jul 8 20:00:39 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H C O O C H H H -0.015595 0.078398 0.069375 -0.138811 0.060110 0.256706 -0.343033 -0.251031 0.129428 0.052847 0.051340 0.050266 -0.00000 -19.30312 -19.24180 -10.42619 -10.35570 -10.32263 -10.31768 -1.20451 -1.10831 -0.89524 -0.81779 -0.71884 -0.65444 -0.60192 -0.57903 -0.56404 -0.53608 -0.51313 -0.48984 -0.46444 -0.44353 -0.38955 -0.37093 -0.36264 0.02266 0.15864 0.16048 0.16135 0.18675 0.20387 0.21282 0.22462 0.24982 0.33293 0.36343 0.38127 0.40939 0.47640 0.52485 0.52927 0.55550 0.55961 0.57098 0.59390 0.63423 0.68452 0.70257 0.71864 0.72951 0.73640 0.73961 0.74942 0.76499 0.77392 0.81637 0.85552 0.90875 0.92462 1.07375 1.07417 1.15067 1.15175 1.16673 1.26985 1.29379 1.31546 1.34465 1.35164 1.42710 1.49383 1.59392 1.60932 1.66023 1.66465 1.73084 1.75232 1.77214 1.77948 1.81295 1.85366 1.86993 1.91712 1.92714 1.97718 1.99479 2.00466 2.05644 2.13093 2.17577 2.18507 2.25682 2.33520 2.39009 2.42372 2.45515 2.51933 2.53307 2.57537 2.72373 2.74033 2.78790 2.80301 2.84975 2.88518 2.96531 2.98852 3.03298 3.06937 3.12347 3.27767 3.31258 3.33784 3.55031 3.72786 3.77364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H C O O C H H H -0.014373 0.072365 0.065413 -0.128313 0.055549 0.247427 -0.336832 -0.249318 0.129348 0.053167 0.052466 0.053100 -0.00000 1.61328867e-01 -8.34789461e-01 -4.58498209e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4101 -2.1218 -0.0001 2.1611 -27.8580 -38.2371 -35.7759 2.6550 0.0006 -0.0004 6.0990 -4.2801 -1.8189 2.6550 0.0006 -0.0004 -4.6245 -8.1714 0.0052 2.6698 -5.0069 -0.0008 -5.9380 1.6810 -0.0058 -0.0002 -475.3074 -208.5911 -40.0289 1.9376 0.0023 9.1704 0.0120 -0.0127 -0.0025 -114.3579 -99.5782 -41.6180 -0.0008 0.0151 -0.5023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -306.1409455 7.14E-9 3.118E-5 -1.2963033,0.3594293,0.9368739,2.997485,-2.2685307,-2.1632823 C01 [X(C4H6O2)] 0.6855895 -0.4773468 0.1581378 -0.000016912 -0.000005168 -0.000008568 0.000011425 0.000001133 -0.000001728 0.000005081 -0.000001818 0.000005430 -0.000013362 -0.000014528 0.000035553 0.000011903 -0.000003683 -0.000009195 -0.000080124 0.000089469 -0.000038443 -0.000002006 -0.000067693 0.000038420 0.000055447 -0.000031859 0.000009836 0.000049834 0.000044899 -0.000040001 -0.000007733 -0.000008094 0.000000013 -0.000004619 -0.000001693 0.000005241 -0.000008934 -0.000000964 0.000003441 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:-.3966,-.2828,-1.5565;-.0987,-1.163,-.9821;.3661,.2188,-2.1567;-1.6518,.1652,-1.5263;-1.9671,1.0437,-2.0942;-2.7466,-.4584,-.7372;-2.3488,-1.5336,-.0456;-3.8768,-.0421,-.7194;-3.3417,-2.1804,.731;-4.166,-2.5368,.0963;-2.847,-3.0276,1.219;-3.7559,-1.4969,1.4865; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 30 C1[X(C4H6O2)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:-.3966,-.2828,-1.5565;-.0987,-1.163,-.9821;.3661,.2188,-2.1567;-1.6518,.1652,-1.5263;-1.9671,1.0437,-2.0942;-2.7466,-.4584,-.7372;-2.3488,-1.5336,-.0456;-3.8768,-.0421,-.7194;-3.3417,-2.1804,.731;-4.166,-2.5368,.0963;-2.847,-3.0276,1.219;-3.7559,-1.4969,1.4865; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "Me_acrylate.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 4 4 6 6 7 9 9 9 2 3 4 5 6 7 8 9 10 11 12 1.0924 1.0925 1.3332 1.0926 1.4866 1.3389 1.2046 1.4168 1.0997 1.0957 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 3 1 1 5 4 4 7 6 7 7 7 10 10 11 1 1 1 4 4 4 6 6 6 7 9 9 9 9 9 9 3 4 4 5 6 6 7 8 8 9 10 11 12 11 12 12 117.9377 121.0319 121.0304 122.0124 124.3667 113.6209 113.0924 123.6298 123.2778 116.2006 110.9067 106.3026 110.9022 110.1749 108.3924 110.1642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 3 3 1 1 5 5 4 8 6 6 6 1 1 1 1 4 4 4 4 6 6 7 7 7 4 4 4 4 6 6 6 6 7 7 9 9 9 5 6 5 6 7 8 7 8 9 9 10 11 12 179.9946 0.0105 -0.0135 -179.9977 -0.0153 179.9847 179.9994 -0.0006 -179.9995 0.0005 60.0682 179.8291 -60.4254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00214 0.00356 0.02096 0.02239 0.03197 0.04510 0.06875 0.08185 0.08447 0.09969 0.10740 0.12520 0.13340 0.17449 0.18979 0.19096 0.22097 0.25475 0.26708 0.34559 0.34584 0.35602 0.36618 0.36657 0.36835 0.39075 0.40461 0.49207 0.65772 0.93595 Angle between quadratic step and forces= 79.15 degrees. 1 2 3 0.00137896 0.00000136 0.00000000 0.00000132 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2.06435 2.06453 2.51932 2.06469 2.80925 2.53020 2.27627 2.67737 2.07821 2.07056 2.07827 2.05840 2.11241 2.11238 2.12952 2.17061 1.98306 1.97384 2.15775 2.15160 2.02808 1.93569 1.85533 1.93561 1.92292 1.89180 1.92273 3.14150 0.00018 -0.00024 -3.14155 -0.00027 3.14133 3.14158 -0.00001 -3.14158 0.00001 1.04839 3.13861 -1.05462 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00006 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00008 0.00017 -0.00010 -0.00020 0.00006 0.00002 0.00001 -0.00011 0.00013 -0.00002 -0.00017 0.00002 0.00015 -0.00016 0.00020 -0.00004 -0.00007 0.00006 0.00008 0.00013 -0.00018 -0.00008 -0.00001 0.00009 -0.00017 0.00023 -0.00003 0.00020 0.00020 -0.00004 -0.00004 -0.00002 -0.00002 0.00294 0.00280 0.00291 -0.00000 0.00000 0.00000 -0.00000 -0.00008 0.00017 -0.00010 -0.00020 0.00006 0.00002 0.00001 -0.00011 0.00013 -0.00002 -0.00017 0.00002 0.00015 -0.00016 0.00020 -0.00004 -0.00007 0.00006 0.00008 0.00013 -0.00018 -0.00008 -0.00001 0.00009 -0.00017 0.00023 -0.00003 0.00020 0.00020 -0.00004 -0.00004 -0.00002 -0.00002 0.00294 0.00280 0.00291 2.06435 2.06453 2.51932 2.06468 2.80917 2.53037 2.27617 2.67717 2.07827 2.07058 2.07827 2.05829 2.11254 2.11236 2.12935 2.17063 1.98321 1.97367 2.15795 2.15157 2.02801 1.93575 1.85541 1.93574 1.92273 1.89172 1.92272 3.14159 0.00001 -0.00000 -3.14158 -0.00006 3.14153 3.14154 -0.00005 3.14158 -0.00001 1.05133 3.14141 -1.05171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000018 0.004086 0.001379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.404521e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 120 A 114 A 114 192 120 23 23 229.1358425306 12 12 12 1.00e+00 60 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 Grimme-D2 -0.0036778652 0.000000 1.092406 0.000000 1.092502 1.872220 0.000000 1.333165 2.114764 2.114829 0.000000 2.124938 3.097903 2.475543 1.092584 0.000000 2.494947 2.750916 3.487497 1.486591 2.169169 0.000000 2.767403 2.465160 3.859859 2.358819 3.314365 1.338924 0.000000 3.587563 3.949553 4.487329 2.375781 2.591482 1.204552 2.239095 0.000000 4.184184 3.806119 5.276655 3.667789 4.501793 2.339904 1.416803 2.638661 0.000000 4.692625 4.426383 5.762765 4.031645 4.738445 2.651215 2.080574 2.640525 1.099744 0.000000 4.608912 3.984297 5.679696 4.377073 5.322308 3.230735 2.019756 3.705560 1.095694 1.800319 0.000000 4.692444 4.424952 5.762605 4.033135 4.740849 2.653679 2.080541 2.645181 1.099772 1.783862 1.800224 0.000000 C4H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:2.1611,-.7697,.0001;1.6364,-1.7278,.0001;3.2535,-.7844,.0001;1.4894,.3819,-.0001;1.9977,1.349,-.0001;.0066,.4884,0;-.6054,-.7025,-.0001;-.587,1.5365,.0001;-2.022,-.6778,0;-2.4055,-.1583,-.8903;-2.3479,-1.7239,-.0032;-2.4055,-.164,.8936; 6.9379706 2.8177453 2.0297060 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 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -306.140945458600 -306.140945459 1 3.033324813087e+02 -1.173266587908e+03 3.346609964753e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1529857478 LenY= 1529842637 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3563 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=55075383. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.37D-15 2.56D-09 XBig12= 2.41D+01 2.88D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.37D-15 2.56D-09 XBig12= 1.74D+00 2.99D-01. 36 vectors produced by pass 2 Test12= 5.37D-15 2.56D-09 XBig12= 7.63D-02 6.54D-02. 36 vectors produced by pass 3 Test12= 5.37D-15 2.56D-09 XBig12= 9.58D-04 6.71D-03. 36 vectors produced by pass 4 Test12= 5.37D-15 2.56D-09 XBig12= 9.01D-06 5.18D-04. 36 vectors produced by pass 5 Test12= 5.37D-15 2.56D-09 XBig12= 4.04D-08 2.94D-05. 25 vectors produced by pass 6 Test12= 5.37D-15 2.56D-09 XBig12= 1.57D-10 2.21D-06. 3 vectors produced by pass 7 Test12= 5.37D-15 2.56D-09 XBig12= 6.50D-13 1.46D-07. 2 vectors produced by pass 8 Test12= 5.37D-15 2.56D-09 XBig12= 2.34D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 246 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.695 -6.539 53.904 -0.002 -0.001 28.515 54.722 -10.905 64.959 -0.001 -0.003 31.892 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT168.100S Mon Jul 8 20:00:55 2024 -19.30312 -19.24180 -10.42619 -10.35570 -10.32263 -10.31768 -1.20451 -1.10831 -0.89524 -0.81779 -0.71884 -0.65444 -0.60192 -0.57903 -0.56404 -0.53608 -0.51313 -0.48984 -0.46444 -0.44353 -0.38955 -0.37093 -0.36264 0.02266 0.15864 0.16048 0.16135 0.18675 0.20387 0.21282 0.22462 0.24982 0.33293 0.36343 0.38127 0.40939 0.47640 0.52485 0.52927 0.55550 0.55961 0.57098 0.59390 0.63423 0.68452 0.70257 0.71864 0.72951 0.73640 0.73961 0.74942 0.76499 0.77392 0.81637 0.85552 0.90875 0.92462 1.07375 1.07417 1.15067 1.15175 1.16673 1.26985 1.29379 1.31546 1.34465 1.35164 1.42710 1.49383 1.59392 1.60932 1.66023 1.66465 1.73084 1.75232 1.77214 1.77948 1.81295 1.85366 1.86993 1.91712 1.92714 1.97718 1.99479 2.00466 2.05644 2.13093 2.17577 2.18507 2.25682 2.33520 2.39009 2.42372 2.45515 2.51933 2.53307 2.57537 2.72373 2.74033 2.78790 2.80301 2.84975 2.88518 2.96531 2.98852 3.03298 3.06937 3.12347 3.27767 3.31258 3.33784 3.55031 3.72786 3.77364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H C O O C H H H -0.014373 0.072365 0.065414 -0.128313 0.055549 0.247427 -0.336832 -0.249318 0.129348 0.053167 0.052466 0.053100 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 7 8 9 C C C O O C 0.123405 -0.072764 0.247427 -0.336832 -0.249318 0.288082 -0.00000 1.61328802e-01 -8.34789452e-01 -4.57809208e-05 5.96947860e+01 -6.53923673e+00 5.39044638e+01 -1.64028184e-03 -1.48477630e-03 2.85145980e+01 -10.6918 -0.0008 0.0004 0.0007 0.9805 4.0501 96.3832 128.9430 182.0339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 96.3541 128.9115 182.0324 216.3944 339.4228 515.9672 535.3164 643.6613 841.1099 892.5365 1003.2722 1007.0277 1037.6587 1141.9038 1184.3138 1215.5941 1295.6972 1349.4152 1422.1958 1468.5337 1475.5438 1490.3930 1730.7388 1880.0896 3063.5676 3161.5875 3173.5723 3202.0611 3223.6415 3282.4364 2.0232 1.3080 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -306.1409455 1.496E-9 3.118E-5 0.0961408 0.1027711 -306.0381743 -306.0372302 -306.0753227 -1.2963031,0.3594293,0.9368737,2.9974851,-2.2685308,-2.1632825 C01 [X(C4H6O2)] 0.6855895 -0.4773467 0.1581379 0.0570612 -0.0062602 -0.0705771 -0.0625703 -0.0553562 -0.090709 -0.0283422 -0.1071865 -0.1115598 0.0908282 0.0167074 0.0011084 0.0380691 0.0472213 0.0567732 -0.0149135 0.0630204 0.0945539 0.0114283 -0.020088 0.0484028 -0.0468137 0.064262 0.05957 0.0685274 0.0517485 0.0663725 -0.3704143 -0.1103509 0.1409104 -0.1078928 -0.0449354 -0.0642194 0.1389605 -0.0634136 -0.1653187 0.0379443 0.0357991 0.0027029 0.0141093 0.0275376 0.0797916 0.0190567 0.0734196 0.0784067 1.4375109 -0.3704491 -0.0325283 0.1765602 1.2691586 -0.7242199 -0.4436652 -0.5640934 0.9282692 -0.6436237 -0.0263677 0.1218143 -0.224714 -1.1193423 0.6853126 0.2706227 0.6268992 -0.8457326 -1.080948 0.3161804 -0.0318551 0.0322071 -0.6361365 0.185142 0.1816478 0.1019144 -0.5070861 0.454356 0.2505716 -0.2402279 0.1788174 0.4898629 -0.2113017 -0.186168 -0.2318549 0.507441 -0.0328393 -0.10589 0.0094166 -0.0337561 0.0263262 0.0150957 -0.0636514 -0.022081 -0.0384345 0.0179137 0.0670979 -0.029991 0.014568 -0.0375872 0.0883148 0.0093356 0.0727906 0.0288123 0.0207828 -0.0469505 0.080824 0.0214158 -0.031011 -0.0795499 0.0485896 -0.0011633 -0.0357239 61.5362564|-2.3918839|42.4272484|-7.862247|-9.7586175|38.150343 -0.000016898 -0.000005171 -0.000008572 0.000011428 0.000001128 -0.000001721 0.000005083 -0.000001817 0.000005427 -0.000013370 -0.000014517 0.000035555 0.000011902 -0.000003679 -0.000009199 -0.000080123 0.000089462 -0.000038429 -0.000002011 -0.000067702 0.000038417 0.000055440 -0.000031854 0.000009833 0.000049828 0.000044899 -0.000039998 -0.000007725 -0.000008092 0.000000017 -0.000004621 -0.000001686 0.000005238 -0.000008930 -0.000000971 0.000003432 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:-.3966,-.2828,-1.5565;-.0987,-1.163,-.9821;.3661,.2188,-2.1567;-1.6518,.1652,-1.5263;-1.9671,1.0437,-2.0942;-2.7466,-.4584,-.7372;-2.3488,-1.5336,-.0456;-3.8768,-.0421,-.7194;-3.3417,-2.1804,.731;-4.166,-2.5368,.0963;-2.847,-3.0276,1.219;-3.7559,-1.4969,1.4865; Gaussian 16 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 C1[X(C4H6O2)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:-.3966,-.2828,-1.5565;-.0987,-1.163,-.9821;.3661,.2188,-2.1567;-1.6518,.1652,-1.5263;-1.9671,1.0437,-2.0942;-2.7466,-.4584,-.7372;-2.3488,-1.5336,-.0456;-3.8768,-.0421,-.7194;-3.3417,-2.1804,.731;-4.166,-2.5368,.0963;-2.847,-3.0276,1.219;-3.7559,-1.4969,1.4865; chk=Me_acrylate.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "Me_acrylate.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 306 A 270 A 270 408 306 23 23 229.1358425306 12 12 12 1.00e+00 60 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 Grimme-D2 -0.0036778652 0.000000 1.092406 0.000000 1.092502 1.872220 0.000000 1.333165 2.114764 2.114829 0.000000 2.124938 3.097903 2.475543 1.092584 0.000000 2.494947 2.750916 3.487497 1.486591 2.169169 0.000000 2.767403 2.465160 3.859859 2.358819 3.314365 1.338924 0.000000 3.587563 3.949553 4.487329 2.375781 2.591482 1.204552 2.239095 0.000000 4.184184 3.806119 5.276655 3.667789 4.501793 2.339904 1.416803 2.638661 0.000000 4.692625 4.426383 5.762765 4.031645 4.738445 2.651215 2.080574 2.640525 1.099744 0.000000 4.608912 3.984297 5.679696 4.377073 5.322308 3.230735 2.019756 3.705560 1.095694 1.800319 0.000000 4.692444 4.424952 5.762605 4.033135 4.740849 2.653679 2.080541 2.645181 1.099772 1.783862 1.800224 0.000000 C4H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:1,9,4,6,8,7/CRV:1.3,3.3,4.3,5.1/rA:12nC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;/rC:2.1611,-.7697,.0001;1.6364,-1.7278,.0001;3.2535,-.7844,.0001;1.4894,.3819,-.0001;1.9977,1.349,-.0001;.0066,.4884,0;-.6054,-.7025,-.0001;-.587,1.5365,.0001;-2.022,-.6778,0;-2.4055,-.1583,-.8903;-2.3479,-1.7239,-.0032;-2.4055,-.164,.8936; 6.9379706 2.8177453 2.0297060 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 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= 305 305 305 305 305 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -306.334696104656 -306.372609723133 -0.037913618477 -306.489727657576 -0.117117934444 -306.490212709246 -0.000485051670 -306.490226205661 -0.000013496414 -306.490237649369 -0.000011443708 -306.490237759551 -0.000000110182 -306.490237810795 -0.000000051244 -306.490237813143 -0.000000002348 -306.490237813506 -0.000000000362 -306.490237813570 -0.000000000064 -306.490237814 11 3.050171260325e+02 -1.175513736129e+03 3.348742076174e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 234171224 LenY= 234077147 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT127.200S Mon Jul 8 20:01:14 2024 -19.30025 -19.23573 -10.41692 -10.34130 -10.31067 -10.30905 -1.21814 -1.12395 -0.90458 -0.82498 -0.72722 -0.65944 -0.60527 -0.58120 -0.57200 -0.53889 -0.51566 -0.49135 -0.46713 -0.44760 -0.39406 -0.37388 -0.36769 0.01567 0.12954 0.13885 0.14717 0.16041 0.16851 0.18708 0.20558 0.21295 0.23387 0.25492 0.26966 0.27722 0.29806 0.30416 0.32560 0.35400 0.35889 0.38604 0.39176 0.40595 0.41322 0.44254 0.46218 0.48638 0.49858 0.51062 0.51189 0.51785 0.54524 0.55135 0.56100 0.58065 0.59815 0.61339 0.61386 0.66779 0.66962 0.68257 0.69579 0.71618 0.72912 0.74631 0.79986 0.81753 0.88254 0.89007 0.91009 0.91881 0.93578 0.94588 0.99241 1.01576 1.01963 1.04361 1.04961 1.08873 1.11624 1.13171 1.14391 1.15800 1.16852 1.17143 1.18973 1.24361 1.29682 1.31232 1.33055 1.34191 1.38884 1.40032 1.42515 1.43893 1.44914 1.46791 1.48456 1.49455 1.50346 1.52203 1.56188 1.60261 1.61023 1.62015 1.66446 1.69331 1.72166 1.73844 1.75638 1.80213 1.87012 1.88383 1.91641 1.96744 2.05009 2.06027 2.06445 2.10087 2.13012 2.16243 2.23272 2.24016 2.28988 2.39510 2.41566 2.47847 2.50326 2.50576 2.58304 2.60801 2.60943 2.63603 2.69791 2.75509 2.77194 2.78903 2.81146 2.82070 2.84117 2.85259 2.85550 2.87173 2.92270 2.92728 2.95679 2.95999 2.97072 2.98061 3.01620 3.04039 3.05555 3.07402 3.09801 3.11725 3.14910 3.18623 3.19517 3.20254 3.24813 3.26330 3.29691 3.30114 3.34533 3.35931 3.36734 3.38762 3.39009 3.41840 3.43787 3.44703 3.48556 3.52422 3.54958 3.55293 3.58037 3.58090 3.63469 3.64239 3.72430 3.73994 3.74348 3.75324 3.78629 3.82700 3.84020 3.87760 3.87891 3.91594 3.93027 3.98073 3.99450 4.00328 4.00932 4.06991 4.07219 4.11022 4.13783 4.14762 4.15170 4.24371 4.25427 4.26200 4.31590 4.32180 4.32437 4.39982 4.42876 4.45176 4.50390 4.59347 4.60140 4.63350 4.68913 4.70039 4.73673 4.75916 4.82443 4.88770 4.93840 4.97873 5.00480 5.04639 5.08867 5.12908 5.15623 5.16153 5.18684 5.23265 5.27045 5.27861 5.32792 5.33045 5.40829 5.45952 5.48277 5.49951 5.59324 5.60580 5.61807 5.66164 5.68417 5.74865 5.76624 5.90879 6.07470 6.14918 6.21038 6.31144 6.32032 6.45393 6.49644 6.55172 6.66066 6.81829 6.82014 6.88052 7.02765 7.07036 7.16566 7.27361 7.51723 7.56911 22.95585 23.36018 23.63519 23.76477 44.01610 44.30938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H C O O C H H H -0.148209 0.110528 0.113515 -0.198512 0.125459 0.435034 -0.284186 -0.368187 -0.107299 0.105954 0.109913 0.105991 -0.00000 0.5647 -2.2220 -0.0002 2.2927 -28.1197 -38.5308 -36.2727 2.7186 0.0007 -0.0005 6.1880 -4.2231 -1.9650 2.7186 0.0007 -0.0005 -2.7264 -9.1806 0.0061 2.9956 -4.9528 -0.0009 -6.1991 1.6820 -0.0070 0.0001 -481.5730 -214.1167 -43.0114 1.9990 0.0023 10.0475 0.0139 -0.0151 -0.0035 -116.0727 -102.0479 -43.4836 -0.0016 0.0179 -0.3588 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 NSF 2024-07-08T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-306.4902378 RMSD=9.214e-09 Dipole=0.7546471,-0.4749782,0.1361348 Quadrupole=-1.2952218,0.3846287,0.910593,2.9914265,-2.2959186,-2.2621025 PG=C01 [X(C4H6O2)] 0 -0.3965587409 -0.2828356548 -1.5565256993 0 -0.0987388854 -1.1629898104 -0.9820843196 0 0.3661349508 0.2188158195 -2.1566962814 0 -1.6518303295 0.1651668906 -1.5262674107 0 -1.9671140294 1.0436559453 -2.0942407882 0 -2.7466041279 -0.4584295477 -0.7372485836 0 -2.3487700585 -1.5336372747 -0.0456037441 0 -3.876776371 -0.0420910637 -0.7194244319 0 -3.3416810332 -2.1804157665 0.7310150298 0 -4.1660233576 -2.5367593538 0.09625907 0 -2.8470339079 -3.0276347464 1.2189595067 0 -3.7559231096 -1.4968934375 1.4864606524