Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization oxadiargyl CONF8 water EM64L-G16RevC.01 21-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 88 88 584 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C15H14Cl2N2O3)] C1[X(C15H14Cl2N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 327.0780999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2364,-3.0554,-.7238;-4.7214,-1.1219,-.0573;3.0811,.1043,-1.1043;1.6293,-.8082,-2.5936;-3.4287,1.4026,.2525;1.0729,-.1853,-.4205;1.7454,.4294,.6034;4.1083,1.1813,.8494;2.9332,.5775,.1608;5.1928,.1094,1.0088;3.6817,1.6937,2.2218;4.6384,2.3434,.002;-.3071,-.4287,-.3461;1.8673,-.3637,-1.5024;-1.1592,.6388,-.0976;-.8141,-1.7107,-.497;-2.5267,.438,.008;-2.183,-1.9204,-.4249;-3.0248,-.8568,-.1706;-2.9718,2.7027,.5924;-2.3009,2.7266,1.8874;-1.747,2.7284,2.9531;6.0524,.5409,1.5227;4.8342,-.7326,1.6024;5.5389,-.2718,.0478;3.3038,.8926,2.8571;2.9136,2.4642,2.149;4.546,2.1321,2.7209;3.8762,3.1098,-.1454;4.9873,2.0141,-.9769;5.4829,2.8054,.5142;-.7244,1.6238,.0027;-2.5893,-2.915,-.5458;-2.3229,3.1141,-.1864;-3.8665,3.3237,.6246;-1.2496,2.733,3.8972; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4969679/Gau-34695.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4969679/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Optimization oxadiargyl CONF8 water 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 18 18 20 20 20 21 22 16 19 9 14 14 17 20 7 13 14 9 9 10 11 12 23 24 25 26 27 28 29 30 31 15 16 17 32 18 19 19 33 21 34 35 22 36 1.7214 1.7209 1.3588 1.3604 1.2021 1.343 1.4194 1.3706 1.4032 1.3541 1.2763 1.4899 1.5331 1.5258 1.5328 1.0905 1.0908 1.0903 1.0901 1.0904 1.0901 1.0909 1.0901 1.0905 1.3884 1.3869 1.3862 1.0814 1.3867 1.3987 1.38 1.0812 1.4586 1.094 1.0896 1.201 1.0671 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|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|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 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 17 7 7 13 6 9 9 9 10 10 11 3 3 7 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 6 6 15 3 3 4 13 13 17 1 1 13 5 5 15 16 16 19 2 2 17 5 5 5 21 21 34 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 20 13 14 14 9 10 11 12 11 12 12 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 16 16 4 6 6 17 32 32 13 18 18 15 19 19 19 33 33 17 18 18 21 34 35 34 35 35 107.1704 119.0273 121.3799 111.6012 126.6177 104.4545 108.8223 109.347 108.9325 109.8197 110.0566 109.8387 112.5674 119.0556 128.377 109.2657 111.3327 112.1716 107.9429 107.6634 108.3098 111.9849 111.974 108.9751 108.304 107.6745 107.7526 111.4506 112.2188 109.2284 108.3346 107.868 107.5741 118.6659 120.9412 120.3861 124.7191 104.1392 131.1373 120.5175 118.0433 121.4379 120.8843 119.4177 119.6698 124.9176 116.6772 118.3978 119.6846 120.28 120.0224 119.027 119.6552 121.3162 112.0642 111.399 105.3531 110.6819 110.0043 107.0822 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|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|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|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 A61 A62 A63 A64 20 21 20 21 21 22 21 22 22 36 22 36 1 1 1 1 -1 -1 -2 -2 179.2301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9731 180.3753 179.6231 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 14 14 9 9 20 20 17 17 17 13 14 7 7 14 14 7 7 13 13 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 16 16 6 6 15 15 13 13 32 32 1 1 13 13 5 5 15 15 16 16 33 33 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 14 14 17 17 20 20 20 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 4 6 15 19 21 34 35 9 9 15 16 15 16 3 4 3 4 3 8 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 1 18 1 18 5 19 5 19 19 33 19 33 2 18 2 18 2 17 2 17 1.142 -178.8745 177.0593 -2.2522 -8.1351 172.8746 -66.9124 57.7085 173.4788 -175.2165 -2.0292 55.2358 -123.8185 -116.866 64.0798 2.6811 -176.5675 175.4324 -3.8162 0.5038 -179.4778 -62.6357 117.3449 177.408 -2.6114 57.3621 -122.6574 -179.3537 -60.2198 61.3369 -59.6909 59.443 -179.0003 61.3477 -179.5184 -57.9617 60.8674 -61.0111 179.8831 -58.4745 179.647 60.5411 -179.6442 58.4773 -60.6285 59.4552 -62.2522 178.5452 178.6866 56.9791 -62.2235 -60.2862 178.0064 58.8037 -178.8112 1.6033 0.2485 -179.337 2.2423 -179.6979 -176.7957 1.2641 179.6482 -1.3775 -0.7806 178.1937 176.484 -2.2003 -1.6044 179.7113 -0.3813 -179.9084 -179.4401 1.0329 -179.0683 0.4558 -0.3806 179.1435 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|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|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|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|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 0.10000e-02 0.10000e-05 F 606 A 584 A 938 606 2076.3694518555 36 1.00e+00 60 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=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. One-electron integral symmetry used in STVInt NBasis= 584 RedAO= T EigKep= 1.03D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 6.35D-07 NBFU= 582 Berny optimization. local minimum Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00325 0.00333 0.00416 0.00448 0.00863 0.01514 0.01931 0.02069 0.02082 0.02223 0.02248 0.02251 0.02288 0.02308 0.02324 0.02353 0.02460 0.02826 0.03309 0.03948 0.04322 0.04678 0.05480 0.05489 0.05492 0.05562 0.05702 0.05727 0.05729 0.05803 0.05902 0.07336 0.08136 0.10808 0.11114 0.14693 0.15155 0.15255 0.15572 0.15999 0.16000 0.16002 0.16004 0.16006 0.16012 0.16017 0.16026 0.16089 0.16156 0.16350 0.20676 0.23036 0.23585 0.24511 0.24735 0.25006 0.25031 0.25060 0.25213 0.25322 0.25813 0.27392 0.28635 0.29224 0.29502 0.30058 0.31148 0.33552 0.33966 0.34324 0.34464 0.34714 0.34725 0.34754 0.34765 0.34774 0.34784 0.34798 0.34817 0.34876 0.35063 0.35813 0.35981 0.36933 0.37877 0.40592 0.43961 0.44225 0.45212 0.46617 0.46859 0.48046 0.48320 0.48932 0.49590 0.51574 0.53911 0.57974 0.70360 1.03555 1.06589 -3.48146149e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.31160 3.31081 2.60613 2.61329 2.29111 2.57087 2.72938 2.63884 2.68053 2.56789 2.42843 2.82889 2.91777 2.90136 2.91790 2.06489 2.06575 2.06390 2.06424 2.06425 2.06429 2.06573 2.06381 2.06494 2.63240 2.63523 2.63277 2.04165 2.62839 2.65704 2.61961 2.04373 2.75903 2.06657 2.06002 2.27249 2.01601 1.86278 2.08403 2.12528 1.94767 2.21008 1.82225 1.89153 1.91309 1.89231 1.92308 1.92026 1.92302 1.96823 2.06457 2.25039 1.90323 1.93570 1.94216 1.89365 1.89164 1.89635 1.94432 1.94442 1.89840 1.89490 1.89019 1.89012 1.93597 1.94239 1.90294 1.89649 1.89350 1.89141 2.07155 2.11147 2.10004 2.16829 1.82374 2.29113 2.10473 2.06158 2.11687 2.11120 2.08023 2.09159 2.17752 2.04218 2.06339 2.08562 2.10114 2.09633 2.08719 2.07515 2.12084 1.96566 1.92602 1.81828 1.94002 1.92408 1.88452 3.14516 3.13917 3.14604 3.14112 0.00511 -3.13830 3.12258 -0.01139 -0.06829 3.08903 -1.24042 0.93883 2.95769 -3.13485 -0.01117 1.17977 -1.94457 -1.94108 1.21777 0.01409 -3.11911 3.13671 0.00351 0.00342 -3.13613 -1.04007 2.09937 -3.13949 -0.00004 1.04387 -2.09987 3.13807 -1.06085 1.05233 -1.05192 1.03233 -3.13766 1.07178 -3.12714 -1.01396 1.05825 -1.06061 3.14042 -1.02185 -3.14070 1.06032 3.13927 1.02042 -1.06174 1.06097 -1.05275 -3.13816 3.12678 1.01306 -1.07235 -1.03267 3.13680 1.05139 -3.12203 0.02133 0.00242 -3.13740 0.01525 3.13706 -3.10881 0.01300 -3.13738 -0.01169 0.00239 3.12808 3.10349 -0.02283 -0.01867 3.13820 -0.00990 3.13281 -3.13683 0.00589 -3.13120 0.00928 -0.00484 3.13564 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00002 0.00006 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00007 -0.00008 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 3.31159 3.31080 2.60610 2.61332 2.29111 2.57084 2.72944 2.63885 2.68055 2.56789 2.42845 2.82891 2.91776 2.90137 2.91790 2.06489 2.06575 2.06390 2.06424 2.06425 2.06429 2.06573 2.06382 2.06495 2.63239 2.63525 2.63277 2.04165 2.62838 2.65705 2.61961 2.04373 2.75901 2.06657 2.06001 2.27250 2.01601 1.86278 2.08401 2.12526 1.94768 2.21009 1.82224 1.89153 1.91309 1.89230 1.92308 1.92026 1.92303 1.96825 2.06457 2.25037 1.90324 1.93570 1.94216 1.89365 1.89163 1.89634 1.94431 1.94442 1.89840 1.89490 1.89019 1.89012 1.93598 1.94240 1.90295 1.89648 1.89350 1.89140 2.07154 2.11148 2.10004 2.16828 1.82373 2.29115 2.10475 2.06160 2.11684 2.11120 2.08024 2.09157 2.17749 2.04221 2.06338 2.08564 2.10113 2.09631 2.08720 2.07516 2.12082 1.96566 1.92599 1.81826 1.94003 1.92411 1.88453 3.14514 3.13915 3.14605 3.14113 0.00515 -3.13826 3.12255 -0.01144 -0.06866 3.08870 -1.24018 0.93907 2.95791 -3.13475 -0.01119 1.17983 -1.94451 -1.94087 1.21797 0.01414 -3.11909 3.13663 0.00340 0.00340 -3.13613 -1.03994 2.09950 -3.13936 0.00008 1.04401 -2.09974 3.13809 -1.06083 1.05235 -1.05191 1.03235 -3.13765 1.07181 -3.12711 -1.01393 1.05826 -1.06059 3.14043 -1.02183 -3.14069 1.06034 3.13927 1.02042 -1.06174 1.06099 -1.05273 -3.13814 3.12679 1.01307 -1.07234 -1.03264 3.13683 1.05142 -3.12202 0.02134 0.00243 -3.13739 0.01523 3.13704 -3.10883 0.01297 -3.13732 -0.01167 0.00245 3.12810 3.10350 -0.02281 -0.01866 3.13822 -0.00998 3.13274 -3.13686 0.00585 -3.13118 0.00930 -0.00483 3.13565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000953 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.555278e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 18 18 20 20 20 21 22 16 19 9 14 14 17 20 7 13 14 9 9 10 11 12 23 24 25 26 27 28 29 30 31 15 16 17 32 18 19 19 33 21 34 35 22 36 1.7524 1.752 1.3791 1.3829 1.2124 1.3604 1.4443 1.3964 1.4185 1.3589 1.2851 1.497 1.544 1.5353 1.5441 1.0927 1.0931 1.0922 1.0923 1.0924 1.0924 1.0931 1.0921 1.0927 1.393 1.3945 1.3932 1.0804 1.3909 1.406 1.3862 1.0815 1.46 1.0936 1.0901 1.2026 1.0668 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 17 7 7 13 6 9 9 9 10 10 11 3 3 7 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 6 6 15 3 3 4 13 13 17 1 1 13 5 5 15 16 16 19 2 2 17 5 5 5 21 21 34 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 20 13 14 14 9 10 11 12 11 12 12 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 16 16 4 6 6 17 32 32 13 18 18 15 19 19 19 33 33 17 18 18 21 34 35 34 35 35 106.7297 119.4061 121.7693 111.5932 126.6284 104.4074 108.3767 109.6122 108.4215 110.1841 110.0226 110.1808 112.7712 118.2909 128.9377 109.0471 110.9072 111.2775 108.4982 108.3827 108.6528 111.4011 111.4071 108.7703 108.5695 108.2997 108.2961 110.9232 111.291 109.0304 108.6607 108.4894 108.3696 118.6909 120.9785 120.3231 124.2338 104.4925 131.272 120.5923 118.12 121.2876 120.9627 119.1884 119.8393 124.7624 117.0082 118.2235 119.4972 120.3863 120.1107 119.5875 118.8975 121.515 112.6238 110.3526 104.18 111.1548 110.2418 107.9749 -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|-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|-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|-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 A61 A62 A63 20 21 20 21 22 21 22 36 22 1 1 1 -1 -1 -2 180.2041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8609 180.2549 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 14 14 9 9 20 20 17 17 17 13 14 7 7 14 14 7 7 13 13 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 16 16 6 6 15 15 13 13 32 32 1 1 13 13 5 5 15 15 16 16 33 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 14 14 17 17 20 20 20 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 4 6 15 19 21 34 35 9 9 15 16 15 16 3 4 3 4 3 8 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 1 18 1 18 5 19 5 19 19 33 19 33 2 18 2 18 2 17 2 0.2926 -179.8111 178.9105 -0.6523 -3.9126 176.9885 -71.0709 53.7911 169.4633 -179.6137 -0.6398 67.5956 -111.4158 -111.2154 69.7731 0.8072 -178.7119 179.7202 0.2011 0.1957 -179.687 -59.5919 120.2852 -179.8796 -0.0025 59.8094 -120.3135 179.7984 -60.7824 60.2943 -60.2708 59.1484 -179.7749 61.4086 -179.1722 -58.0955 60.6332 -60.7683 179.9328 -58.5476 -179.949 60.7521 179.867 58.4656 -60.8333 60.7889 -60.3181 -179.8035 179.1511 58.0441 -61.4413 -59.1675 179.7255 60.24 -178.8792 1.2219 0.1389 -179.76 0.8738 179.7403 -178.1215 0.7449 -179.7587 -0.6699 0.1369 179.2257 177.8168 -1.308 -1.0698 179.8055 -0.5673 179.4971 -179.7271 0.3372 -179.4044 0.5317 -0.2772 -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|-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|-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|-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|-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 1 Grimme-D3 -0.0396598662 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2364,-3.0554,-.7238;-4.7214,-1.1219,-.0573;3.0811,.1043,-1.1043;1.6293,-.8082,-2.5936;-3.4287,1.4026,.2525;1.0729,-.1853,-.4205;1.7454,.4294,.6034;4.1083,1.1813,.8494;2.9332,.5775,.1608;5.1928,.1094,1.0088;3.6817,1.6937,2.2218;4.6384,2.3434,.002;-.3071,-.4287,-.3461;1.8673,-.3637,-1.5024;-1.1592,.6388,-.0976;-.8141,-1.7107,-.497;-2.5267,.438,.008;-2.183,-1.9203,-.4249;-3.0248,-.8568,-.1706;-2.9718,2.7027,.5924;-2.3009,2.7266,1.8874;-1.747,2.7284,2.9531;6.0524,.5409,1.5227;4.8343,-.7326,1.6024;5.5389,-.2718,.0478;3.3038,.8926,2.8571;2.9136,2.4642,2.149;4.546,2.1321,2.7209;3.8762,3.1098,-.1454;4.9873,2.0141,-.9769;5.4829,2.8054,.5142;-.7244,1.6238,.0028;-2.5893,-2.915,-.5458;-2.3229,3.1141,-.1864;-3.8665,3.3237,.6246;-1.2496,2.733,3.8972; 0.000000 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3.180344 5.387026 3.055242 5.328362 4.308322 1.460017 0.000000 7.405254 5.889441 6.988886 7.421162 3.483204 5.435077 5.092604 6.755256 6.118914 8.138899 6.098338 7.162562 4.955774 6.609190 3.860703 5.905493 3.925039 5.964362 5.082587 2.662559 1.202552 0.000000 6.996665 11.103631 3.968326 6.180214 9.844649 5.434902 4.445868 2.163135 3.413025 1.092694 2.752071 2.763839 6.750520 5.246086 7.557989 7.447862 8.870578 8.776510 9.398114 9.684162 9.076374 8.735086 0.000000 5.390944 9.756117 3.299804 5.248299 8.858492 4.345497 3.492059 2.187143 2.726511 1.093147 2.771418 3.489342 5.541858 4.298576 6.532201 6.012814 7.758851 7.324257 8.085353 8.934288 8.409946 8.157019 1.773952 0.000000 5.891475 10.326700 2.676252 4.691965 9.234720 4.492025 3.907354 2.191052 2.727674 1.092169 3.485242 2.770547 5.865775 3.947742 6.829432 6.477884 8.158796 7.861461 8.591384 9.207187 8.857630 8.750518 1.771871 1.775247 0.000000 5.874593 8.884531 4.058581 5.982031 7.590632 4.162931 2.816858 2.185046 2.748134 2.771442 1.092348 3.488113 5.073776 4.788617 5.610834 5.823502 6.739819 6.923747 7.311822 7.457790 6.608351 6.091008 3.099360 2.568735 3.782325 0.000000 6.607225 8.874703 4.060629 5.977164 7.050223 4.167925 2.818816 2.185124 2.749298 3.488137 1.092353 2.770865 5.076418 4.789128 5.242003 6.155897 6.425438 7.198678 7.302858 6.601687 5.700888 5.161223 3.757722 3.781107 4.341660 1.773820 0.000000 7.361415 10.349219 4.595426 6.790185 8.729357 5.280157 3.935848 2.151716 3.418177 2.749474 1.092376 2.750130 6.366621 5.634529 6.778791 7.288335 7.998202 8.440961 8.742273 8.353142 7.457747 6.873268 2.523729 3.105144 3.750833 1.770832 1.770796 0.000000 7.169745 9.731308 3.304142 5.232286 7.685630 4.354609 3.493763 2.187398 2.727714 3.489440 2.771807 1.093138 5.545012 4.297550 5.730785 6.772087 7.073279 7.943633 8.062629 7.094444 6.585074 6.396177 3.768829 4.340312 3.777959 3.781117 2.568532 3.106540 0.000000 6.921725 10.313707 2.680236 4.682338 8.592922 4.498047 3.908872 2.191250 2.728968 2.770348 3.485316 1.092124 5.868362 3.947986 6.391373 6.906885 7.783033 8.209688 8.579601 8.208185 7.893829 7.839045 3.108727 3.777918 2.562314 4.341741 3.782139 3.751126 1.775291 0.000000 7.878230 11.090590 3.970642 6.172501 9.247851 5.439091 4.446385 2.163002 3.413471 2.763888 2.751576 1.092721 6.751886 5.245731 7.166012 7.820877 8.527283 9.087044 9.386420 8.744616 8.143231 7.826370 2.547426 3.768646 3.109487 3.757598 3.097845 2.523891 1.773868 1.771710 0.000000 4.871483 4.894878 4.306375 4.161353 2.736889 2.599697 3.004794 5.167143 3.977038 6.414894 5.301782 5.581224 2.127528 3.559123 1.080393 3.382823 2.161405 3.869732 3.396324 2.580312 2.724318 3.359344 7.286785 6.493029 6.666033 5.388547 4.694335 6.326325 5.000317 5.858051 6.559300 0.000000 2.855782 2.839201 6.491466 5.281461 4.502262 4.595066 5.557762 7.926675 6.551396 8.400540 8.173794 8.967877 3.393656 5.293929 3.871373 2.150801 3.413275 1.081494 2.143712 5.804119 6.294237 6.908387 9.435927 7.885431 8.484029 7.652202 8.092241 9.236270 8.892938 9.053909 9.947630 4.951225 0.000000 6.718725 4.906787 6.299089 5.852667 2.093009 4.745766 5.173429 7.133405 6.058658 8.481895 7.171962 7.274280 4.072759 5.515333 2.735388 5.056951 2.689515 5.038866 4.030884 1.093584 2.116602 3.224684 9.291952 8.643849 8.713810 7.351213 6.380837 8.110584 6.486479 7.528054 8.196209 2.206964 6.040616 0.000000 7.769259 4.634414 7.920798 7.435461 2.011424 6.187200 6.549592 8.595624 7.563196 9.948356 8.422743 8.830082 5.291234 7.097465 3.905322 6.026020 3.262805 5.641321 4.366723 1.090113 2.102694 3.205316 10.734607 10.017345 10.270860 8.487669 7.572036 9.336162 8.020176 9.178054 9.699570 3.646952 6.509516 1.766368 0.000000 7.887635 6.708702 7.311413 8.018191 4.486869 5.904467 5.324351 6.712525 6.287521 8.072737 5.837827 7.151128 5.577448 7.099281 4.643358 6.516430 4.816831 6.659120 5.889745 3.729385 2.269378 1.066827 8.560941 8.074635 8.790766 5.802075 4.882360 6.496433 6.413576 7.942033 7.691193 4.137759 7.570665 4.250702 4.229960 0.000000 C15H14Cl2N2O3 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 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0901,-3.1194,-.7751;4.9451,-.7494,-.4616;-2.9619,-.7371,1.0734;-1.3348,-1.9432,2.1534;3.4792,1.5401,.5641;-.9297,-.4904,.3602;-1.7296,.3461,-.421;-4.2017,.7922,-.4179;-2.9185,.1665,.0324;-5.1576,-.3314,-.8736;-3.9249,1.7561,-1.5805;-4.8159,1.5578,.774;.4737,-.5722,.1707;-1.6622,-1.1563,1.2911;1.2561,.5381,.4801;1.0635,-1.7304,-.3345;2.6356,.5093,.2873;2.4415,-1.7828,-.5159;3.2127,-.6715,-.2122;2.9356,2.7991,1.0174;2.2319,3.5201,-.0393;1.6582,4.1167,-.9117;-6.1002,.1134,-1.2016;-4.73,-.8928,-1.7084;-5.37,-1.0261,-.058;-3.4872,1.2347,-2.4349;-3.2488,2.5597,-1.2798;-4.8693,2.2034,-1.8987;-4.1437,2.3481,1.1184;-5.0248,.8876,1.6106;-5.7558,2.0161,.4569;.7626,1.4152,.8731;2.9086,-2.6776,-.9041;2.2903,2.6439,1.8865;3.8085,3.365,1.3433;1.1476,4.6438,-1.6861; 0.3528558 0.1481908 0.1169026 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= 600 600 600 600 600 MxSgAt= 36 MxSgA2= 36. 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 NBasis= 584 RedAO= T EigKep= 1.14D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 6.69D-07 NBFU= 582 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= 599 599 599 599 599 MxSgAt= 36 MxSgA2= 36. 1 -1.25742026e+00 2.71760656e+00 -5.25937597e-01 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007636876 -0.013365606 -0.001369400 -0.014780316 -0.003865459 0.000613314 0.017330204 0.000822476 -0.009164002 -0.002876117 -0.006048115 -0.016689715 -0.011472876 0.001486431 -0.001506946 -0.006689683 -0.002996207 -0.003618192 -0.005315710 0.004809751 0.015772463 0.000019329 0.000066283 0.000294404 0.010166261 0.006063804 0.007289573 0.004608931 -0.004059006 0.000583805 -0.000928733 0.002284525 0.005642683 0.002508701 0.004603507 -0.003247637 -0.004609896 0.000973043 -0.000185271 -0.004039921 0.000227845 0.003189269 0.002661830 0.005126535 0.000191046 -0.005382012 0.003613048 0.000650757 0.005816696 -0.005043555 -0.001704143 -0.001831685 -0.004516478 -0.000768213 0.006505342 -0.000521383 -0.000647117 0.002604470 0.011920934 0.003116983 0.000062388 0.001484700 0.000207764 0.001683799 0.000333294 0.003090595 0.001160097 0.001173982 0.000892596 -0.001263540 -0.001147077 0.000839339 -0.000767168 -0.000055100 -0.002081675 -0.000758882 -0.001626441 0.000192306 -0.001248960 0.000690498 -0.000935675 0.001721989 0.000650709 0.000362019 -0.001787649 0.000637326 -0.000010869 -0.000443239 -0.001757480 -0.001359459 0.001321048 0.000369388 0.001327632 -0.000529267 -0.000708399 0.000216205 -0.000063479 -0.000320657 0.000037545 0.000495658 -0.000845292 -0.001034147 -0.001209989 -0.000447811 -0.000005336 -0.000304498 -0.000014013 -0.000182499 0.017330204 0.004770526 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1835.86254192121 -1835.86254298709 -0.000001065875 -1835.86254299104 -0.000000003952 -1835.86254299388 -0.000000002835 -1835.86254299483 -0.000000000950 -1835.86254299492 -0.000000000089 -1835.86254299482 0.000000000094 -1835.86254299492 -0.000000000095 -1835.86254299480 0.000000000117 -1835.86254299 9 1.829931384179e+03 -8.427062180589e+03 2.708313826025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323874948 LenY= 11323507106 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54690.600S 2023-03-21T17:08:11.000 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 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.273515 0.289430 -0.065821 -0.475927 -0.031029 0.203123 0.077809 0.335720 -0.207800 -0.494265 -0.675809 -0.493248 -1.250294 0.532882 0.589888 0.396307 -1.918778 0.142004 0.694981 -0.608917 1.247967 -1.129497 0.165984 0.163582 0.168403 0.163385 0.163639 0.168002 0.163224 0.168786 0.165591 0.199693 0.202330 0.233365 0.229370 0.212407 -0.00000 -101.57089 -101.56937 -19.21598 -19.18140 -19.13133 -14.41531 -14.36908 -10.35188 -10.28744 -10.27026 -10.25943 -10.25869 -10.25821 -10.25325 -10.20976 -10.20805 -10.20529 -10.18889 -10.18060 -10.16023 -10.16016 -10.15815 -9.48550 -9.48387 -7.25024 -7.24860 -7.24024 -7.23990 -7.23877 -7.23816 -1.18079 -1.09526 -1.06751 -1.03332 -0.92852 -0.89688 -0.88094 -0.84763 -0.82317 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0.87594 0.88219 0.88975 0.89411 0.89709 0.90692 0.92234 0.92558 0.93432 0.94112 0.94402 0.95153 0.95717 0.96525 0.97000 0.97211 0.99053 0.99894 1.00768 1.01157 1.02076 1.02556 1.03667 1.05178 1.05346 1.06201 1.07070 1.08428 1.09512 1.09993 1.12506 1.13460 1.13570 1.15103 1.15299 1.15620 1.16653 1.17712 1.18801 1.19444 1.20314 1.21441 1.22303 1.23549 1.24147 1.25030 1.25934 1.27512 1.27856 1.28882 1.30092 1.30752 1.31570 1.31994 1.32333 1.32890 1.34054 1.35139 1.37616 1.40673 1.41910 1.42748 1.43785 1.45187 1.45519 1.46824 1.46948 1.47769 1.48654 1.48812 1.50492 1.52024 1.53010 1.54589 1.55501 1.56066 1.56173 1.57226 1.57827 1.59389 1.60291 1.61042 1.61928 1.61944 1.63138 1.63982 1.64628 1.65670 1.66949 1.68231 1.68579 1.69034 1.70190 1.70679 1.72233 1.74100 1.75463 1.75739 1.75992 1.76996 1.77587 1.78181 1.79078 1.80481 1.82157 1.82594 1.83890 1.84405 1.85518 1.86416 1.86946 1.88000 1.90524 1.90674 1.93112 1.94531 1.97312 1.98404 1.99031 1.99414 2.00833 2.01212 2.01377 2.03050 2.04311 2.05530 2.07541 2.09226 2.10106 2.10337 2.11553 2.12506 2.13100 2.15960 2.17088 2.20502 2.20827 2.21310 2.24796 2.26281 2.26825 2.27525 2.29186 2.30180 2.32078 2.37622 2.38168 2.40086 2.41534 2.43827 2.44626 2.45288 2.45682 2.45853 2.46187 2.49160 2.50740 2.51695 2.52859 2.53252 2.54314 2.54592 2.54852 2.56497 2.57139 2.58235 2.59152 2.59519 2.60214 2.61258 2.61520 2.62872 2.63412 2.65831 2.66402 2.68626 2.69714 2.71131 2.72152 2.72580 2.73985 2.74941 2.75541 2.76217 2.76826 2.77644 2.78369 2.79573 2.82530 2.83565 2.85258 2.85405 2.87375 2.87889 2.89224 2.89507 2.90933 2.90965 2.93814 2.94560 2.95778 2.99602 3.00446 3.00728 3.04273 3.04526 3.05567 3.06345 3.07721 3.09013 3.10152 3.10512 3.13807 3.14417 3.15430 3.19399 3.20652 3.21974 3.22563 3.24995 3.26781 3.28326 3.31673 3.32818 3.35171 3.37199 3.39937 3.43594 3.50210 3.51708 3.54215 3.54969 3.58853 3.64751 3.77222 3.77563 3.79149 3.79659 3.80840 3.82255 3.83075 3.83656 3.85400 3.87529 3.90579 3.91903 4.00161 4.02189 4.04183 4.09536 4.13616 4.16063 4.19087 4.23328 4.26466 4.28348 4.32037 4.60706 4.83263 4.97134 5.01460 5.05078 5.07686 5.19997 5.22494 5.37401 5.45794 5.76238 5.77978 5.91473 9.78301 9.81308 23.49659 23.55402 23.80815 23.84873 23.86811 23.87436 23.87950 23.90148 23.96991 23.98455 23.98604 23.99958 24.06414 24.12715 25.12061 25.83821 25.89000 26.14455 26.32801 26.63094 26.68703 35.52588 35.59074 49.90295 49.95557 50.03853 215.77608 215.81279 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 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.304872 0.309496 -0.077176 -0.472662 -0.049775 0.293072 -0.012142 0.369274 -0.188335 -0.515557 -0.672403 -0.482161 -0.940449 0.475299 0.502501 0.331119 -2.112192 -0.032040 0.878631 -0.602787 1.278751 -1.169545 0.167094 0.164190 0.168851 0.163998 0.164794 0.169079 0.163976 0.168975 0.166401 0.198367 0.208159 0.234834 0.231511 0.213980 -0.00000 -1.14091242e+00 2.61456445e+00 -7.40660210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8999 6.6456 -1.8826 7.4911 -131.0965 -138.6298 -148.0845 -7.2192 11.8180 12.7450 8.1738 0.6404 -8.8142 -7.2192 11.8180 12.7450 -145.7998 37.5048 -13.7549 25.3301 25.1196 -5.4549 18.6999 36.8627 -25.4344 9.4404 -7891.0901 -3037.3163 -872.8681 -113.7226 124.0689 -1.8401 -5.8589 36.2277 55.7532 -1810.1561 -1506.5042 -631.9015 87.6614 66.4652 3.1944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1835.862543 1.227E-9 6.349E-6 5.637728,6.864822,-12.50255,0.7325751,10.7409182,-1.5265026 C01 [X(C15H14Cl2N2O3)] 0.8778028 2.1150468 1.8553288 0.000000687 -0.000001974 0.000003002 0.000001207 -0.000005571 0.000010272 0.000007923 0.000001641 0.000011620 -0.000001751 -0.000000775 -0.000001571 0.000001756 -0.000011376 -0.000005448 0.000009921 -0.000002738 0.000005789 -0.000009755 -0.000000944 0.000007718 0.000003027 0.000002269 0.000000795 0.000005225 0.000001512 -0.000027032 0.000003147 0.000003176 -0.000008591 0.000000918 0.000003312 0.000000006 -0.000001913 0.000009808 -0.000010681 -0.000015542 0.000004285 0.000002405 -0.000015392 0.000003302 -0.000007071 0.000005324 -0.000006531 -0.000001229 0.000002571 -0.000007731 0.000003755 -0.000003828 0.000002746 0.000012227 0.000004336 0.000006038 0.000006248 -0.000002038 -0.000010133 0.000008126 0.000000173 0.000002031 0.000015190 -0.000002850 -0.000003286 -0.000005731 0.000004026 0.000001132 0.000009069 0.000001228 0.000005140 -0.000008640 0.000002342 0.000003563 -0.000005944 -0.000000444 0.000003707 -0.000007253 0.000003946 0.000002445 -0.000005920 0.000002534 0.000002302 -0.000004721 0.000003161 0.000004114 -0.000007934 -0.000002694 0.000001154 -0.000004757 -0.000003168 0.000001728 -0.000006698 -0.000001314 0.000003136 -0.000007726 -0.000003598 0.000000097 0.000004247 0.000001188 -0.000005186 0.000006827 -0.000001779 -0.000004618 0.000004849 -0.000002870 -0.000006285 0.000009206 0.000004297 -0.000001489 0.000005593 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3802,-3.0147,-.6125;-4.7139,-1.341,.1188;3.073,.282,-1.1487;1.5439,-.4899,-2.6767;-3.5517,1.3186,.2554;1.0576,-.0573,-.4259;1.7931,.4253,.6586;4.1992,1.1099,.8875;2.9745,.6088,.1875;5.2906,.0214,.7982;3.8674,1.4082,2.3565;4.6755,2.3956,.1773;-.3192,-.3784,-.3108;1.8191,-.1428,-1.5481;-1.2307,.6526,-.095;-.757,-1.7,-.3903;-2.5894,.3796,.0472;-2.1122,-1.9886,-.2689;-3.0124,-.958,-.0474;-3.1687,2.7007,.4262;-2.5045,2.9458,1.7031;-1.9635,3.1486,2.7578;6.1918,.3777,1.3032;4.9623,-.901,1.2844;5.5435,-.202,-.2405;3.5256,.5113,2.878;3.0955,2.1763,2.4429;4.7697,1.7713,2.8539;3.9071,3.172,.2187;4.9213,2.2028,-.8692;5.572,2.7684,.6786;-.8531,1.6636,-.0435;-2.4618,-3.0101,-.3323;-2.5472,3.0294,-.4114;-4.1111,3.2466,.3803;-1.4818,3.3265,3.6929; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization oxadiargyl CONF8 water EM64L-G16RevC.01 102 C1[X(C15H14Cl2N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3802,-3.0147,-.6125;-4.7139,-1.341,.1188;3.073,.282,-1.1487;1.5439,-.4899,-2.6767;-3.5517,1.3186,.2554;1.0576,-.0573,-.4259;1.7931,.4253,.6586;4.1992,1.1099,.8875;2.9745,.6088,.1875;5.2906,.0214,.7982;3.8674,1.4082,2.3565;4.6755,2.3956,.1773;-.3192,-.3784,-.3108;1.8191,-.1428,-1.5481;-1.2307,.6526,-.095;-.757,-1.7,-.3903;-2.5894,.3796,.0472;-2.1122,-1.9886,-.2689;-3.0124,-.958,-.0474;-3.1687,2.7007,.4262;-2.5045,2.9458,1.7031;-1.9635,3.1486,2.7578;6.1918,.3777,1.3032;4.9623,-.901,1.2844;5.5435,-.202,-.2405;3.5256,.5113,2.878;3.0955,2.1763,2.4429;4.7697,1.7713,2.8539;3.9071,3.172,.2187;4.9213,2.2028,-.8692;5.572,2.7684,.6786;-.8531,1.6636,-.0435;-2.4618,-3.0101,-.3323;-2.5472,3.0294,-.4114;-4.1111,3.2466,.3803;-1.4818,3.3265,3.6929; Optimization oxadiargyl CONF8 water Redundant internal coordinates found in file. (old form). 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 18 18 20 20 20 21 22 16 19 9 14 14 17 20 7 13 14 9 9 10 11 12 23 24 25 26 27 28 29 30 31 15 16 17 32 18 19 19 33 21 34 35 22 36 1.7524 1.752 1.3791 1.3829 1.2124 1.3604 1.4443 1.3964 1.4185 1.3589 1.2851 1.497 1.544 1.5353 1.5441 1.0927 1.0931 1.0922 1.0923 1.0924 1.0924 1.0931 1.0921 1.0927 1.393 1.3945 1.3932 1.0804 1.3909 1.406 1.3862 1.0815 1.46 1.0936 1.0901 1.2026 1.0668 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|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|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 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 17 7 7 13 6 9 9 9 10 10 11 3 3 7 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 6 6 15 3 3 4 13 13 17 1 1 13 5 5 15 16 16 19 2 2 17 5 5 5 21 21 34 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 20 13 14 14 9 10 11 12 11 12 12 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 16 16 4 6 6 17 32 32 13 18 18 15 19 19 19 33 33 17 18 18 21 34 35 34 35 35 106.7297 119.4061 121.7693 111.5932 126.6284 104.4074 108.3767 109.6122 108.4215 110.1841 110.0226 110.1808 112.7712 118.2909 128.9377 109.0471 110.9072 111.2775 108.4982 108.3827 108.6528 111.4011 111.4071 108.7703 108.5695 108.2997 108.2961 110.9232 111.291 109.0304 108.6607 108.4894 108.3696 118.6909 120.9785 120.3231 124.2338 104.4925 131.272 120.5923 118.12 121.2876 120.9627 119.1884 119.8393 124.7624 117.0082 118.2235 119.4972 120.3863 120.1107 119.5875 118.8975 121.515 112.6238 110.3526 104.18 111.1548 110.2418 107.9749 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|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|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|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 A61 A62 A63 A64 20 21 20 21 21 22 21 22 22 36 22 36 1 1 1 1 -1 -1 -2 -2 180.2041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8609 180.2549 179.973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 14 14 9 9 20 20 17 17 17 13 14 7 7 14 14 7 7 13 13 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 16 16 6 6 15 15 13 13 32 32 1 1 13 13 5 5 15 15 16 16 33 33 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 14 14 17 17 20 20 20 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 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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|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|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|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|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. 0.00224 0.00269 0.00347 0.00358 0.00392 0.00415 0.00640 0.01476 0.01707 0.01752 0.01951 0.02131 0.02223 0.02420 0.02543 0.02663 0.02941 0.02965 0.03240 0.03972 0.04219 0.04386 0.04445 0.04480 0.04487 0.04518 0.04614 0.04632 0.04699 0.04884 0.05514 0.06059 0.07928 0.08155 0.08837 0.11599 0.11939 0.11977 0.12010 0.12124 0.12426 0.12665 0.12701 0.12913 0.14394 0.14429 0.14719 0.14806 0.15477 0.15571 0.15816 0.15930 0.17544 0.17925 0.18246 0.18459 0.19779 0.20137 0.20623 0.20915 0.22365 0.22719 0.24591 0.24771 0.25122 0.25847 0.27326 0.27369 0.28047 0.28229 0.28602 0.31052 0.32823 0.33073 0.33316 0.33440 0.33452 0.33524 0.33597 0.33623 0.33996 0.34245 0.34248 0.34294 0.34426 0.34947 0.36395 0.36479 0.37325 0.38633 0.39851 0.40274 0.41569 0.44569 0.45480 0.46146 0.47938 0.50759 0.54266 0.61722 0.79206 1.08470 Angle between quadratic step and forces= 72.48 degrees. 1 2 0.00053734 0.00000017 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.31160 3.31081 2.60613 2.61329 2.29111 2.57087 2.72938 2.63884 2.68053 2.56789 2.42843 2.82889 2.91777 2.90136 2.91790 2.06489 2.06575 2.06390 2.06424 2.06425 2.06429 2.06573 2.06381 2.06494 2.63240 2.63523 2.63277 2.04165 2.62839 2.65704 2.61961 2.04373 2.75903 2.06657 2.06002 2.27249 2.01601 1.86278 2.08403 2.12528 1.94767 2.21008 1.82225 1.89153 1.91309 1.89231 1.92308 1.92026 1.92302 1.96823 2.06457 2.25039 1.90323 1.93570 1.94216 1.89365 1.89164 1.89635 1.94432 1.94442 1.89840 1.89490 1.89019 1.89012 1.93597 1.94239 1.90294 1.89649 1.89350 1.89141 2.07155 2.11147 2.10004 2.16829 1.82374 2.29113 2.10473 2.06158 2.11687 2.11120 2.08023 2.09159 2.17752 2.04218 2.06339 2.08562 2.10114 2.09633 2.08719 2.07515 2.12084 1.96566 1.92602 1.81828 1.94002 1.92408 1.88452 3.14516 3.13917 3.14604 3.14112 0.00511 -3.13830 3.12258 -0.01139 -0.06829 3.08903 -1.24042 0.93883 2.95769 -3.13485 -0.01117 1.17977 -1.94457 -1.94108 1.21777 0.01409 -3.11911 3.13671 0.00351 0.00342 -3.13613 -1.04007 2.09937 -3.13949 -0.00004 1.04387 -2.09987 3.13807 -1.06085 1.05233 -1.05192 1.03233 -3.13766 1.07178 -3.12714 -1.01396 1.05825 -1.06061 3.14042 -1.02185 -3.14070 1.06032 3.13927 1.02042 -1.06174 1.06097 -1.05275 -3.13816 3.12678 1.01306 -1.07235 -1.03267 3.13680 1.05139 -3.12203 0.02133 0.00242 -3.13740 0.01525 3.13706 -3.10881 0.01300 -3.13738 -0.01169 0.00239 3.12808 3.10349 -0.02283 -0.01867 3.13820 -0.00990 3.13281 -3.13683 0.00589 -3.13120 0.00928 -0.00484 3.13564 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 -0.00001 -0.00000 -0.00006 0.00005 -0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00007 0.00012 -0.00003 -0.00008 -0.00072 -0.00064 0.00049 0.00048 0.00048 0.00027 -0.00004 0.00012 0.00006 0.00047 0.00041 0.00008 0.00002 -0.00025 -0.00031 -0.00002 -0.00008 0.00040 0.00047 0.00037 0.00044 0.00039 0.00045 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00002 -0.00009 -0.00004 0.00010 0.00002 0.00011 0.00002 0.00006 0.00006 0.00002 0.00002 -0.00011 -0.00012 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00000 -0.00006 0.00005 -0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00007 0.00012 -0.00003 -0.00008 -0.00072 -0.00064 0.00049 0.00048 0.00048 0.00027 -0.00004 0.00012 0.00006 0.00047 0.00041 0.00008 0.00002 -0.00025 -0.00031 -0.00002 -0.00008 0.00040 0.00047 0.00037 0.00044 0.00039 0.00045 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00002 -0.00009 -0.00004 0.00010 0.00002 0.00011 0.00002 0.00006 0.00006 0.00002 0.00002 -0.00011 -0.00012 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00003 3.31159 3.31081 2.60607 2.61334 2.29111 2.57085 2.72942 2.63885 2.68056 2.56787 2.42846 2.82891 2.91777 2.90137 2.91793 2.06489 2.06575 2.06390 2.06424 2.06424 2.06429 2.06573 2.06382 2.06494 2.63237 2.63524 2.63277 2.04165 2.62838 2.65704 2.61961 2.04374 2.75902 2.06658 2.06001 2.27250 2.01602 1.86278 2.08402 2.12530 1.94768 2.21003 1.82223 1.89155 1.91309 1.89228 1.92309 1.92025 1.92302 1.96825 2.06458 2.25036 1.90322 1.93570 1.94216 1.89365 1.89164 1.89635 1.94429 1.94442 1.89839 1.89490 1.89021 1.89013 1.93596 1.94238 1.90293 1.89651 1.89351 1.89141 2.07155 2.11146 2.10005 2.16827 1.82372 2.29116 2.10474 2.06161 2.11683 2.11120 2.08025 2.09157 2.17749 2.04220 2.06339 2.08564 2.10113 2.09632 2.08720 2.07516 2.12082 1.96569 1.92600 1.81825 1.94000 1.92409 1.88454 3.14518 3.13914 3.14602 3.14113 0.00517 -3.13818 3.12255 -0.01147 -0.06901 3.08839 -1.23993 0.93931 2.95817 -3.13458 -0.01121 1.17988 -1.94452 -1.94060 1.21818 0.01417 -3.11909 3.13646 0.00320 0.00340 -3.13621 -1.03967 2.09984 -3.13912 0.00040 1.04426 -2.09941 3.13806 -1.06086 1.05233 -1.05191 1.03234 -3.13765 1.07181 -3.12712 -1.01393 1.05824 -1.06062 3.14041 -1.02190 -3.14075 1.06028 3.13922 1.02037 -1.06179 1.06097 -1.05275 -3.13816 3.12678 1.01306 -1.07235 -1.03265 3.13681 1.05141 -3.12207 0.02129 0.00245 -3.13738 0.01523 3.13708 -3.10889 0.01296 -3.13728 -0.01167 0.00250 3.12810 3.10355 -0.02277 -0.01865 3.13821 -0.01001 3.13269 -3.13686 0.00584 -3.13119 0.00930 -0.00482 3.13567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001588 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.145721e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 18 18 20 20 20 21 22 16 19 9 14 14 17 20 7 13 14 9 9 10 11 12 23 24 25 26 27 28 29 30 31 15 16 17 32 18 19 19 33 21 34 35 22 36 1.7524 1.752 1.3791 1.3829 1.2124 1.3604 1.4443 1.3964 1.4185 1.3589 1.2851 1.497 1.544 1.5353 1.5441 1.0927 1.0931 1.0922 1.0923 1.0924 1.0924 1.0931 1.0921 1.0927 1.393 1.3945 1.3932 1.0804 1.3909 1.406 1.3862 1.0815 1.46 1.0936 1.0901 1.2026 1.0668 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 17 7 7 13 6 9 9 9 10 10 11 3 3 7 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 6 6 15 3 3 4 13 13 17 1 1 13 5 5 15 16 16 19 2 2 17 5 5 5 21 21 34 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 20 13 14 14 9 10 11 12 11 12 12 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 16 16 4 6 6 17 32 32 13 18 18 15 19 19 19 33 33 17 18 18 21 34 35 34 35 35 106.7297 119.4061 121.7693 111.5932 126.6284 104.4074 108.3767 109.6122 108.4215 110.1841 110.0226 110.1808 112.7712 118.2909 128.9377 109.0471 110.9072 111.2775 108.4982 108.3827 108.6528 111.4011 111.4071 108.7703 108.5695 108.2997 108.2961 110.9232 111.291 109.0304 108.6607 108.4894 108.3696 118.6909 120.9785 120.3231 124.2338 104.4925 131.272 120.5923 118.12 121.2876 120.9627 119.1884 119.8393 124.7624 117.0082 118.2235 119.4972 120.3863 120.1107 119.5875 118.8975 121.515 112.6238 110.3526 104.18 111.1548 110.2418 107.9749 -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|-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|-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|-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 A61 A62 A63 20 21 20 21 22 21 22 36 22 1 1 1 -1 -1 -2 180.2041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8609 180.2549 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 14 14 9 9 20 20 17 17 17 13 14 7 7 14 14 7 7 13 13 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 16 16 6 6 15 15 13 13 32 32 1 1 13 13 5 5 15 15 16 16 33 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 14 14 17 17 20 20 20 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 4 6 15 19 21 34 35 9 9 15 16 15 16 3 4 3 4 3 8 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 1 18 1 18 5 19 5 19 19 33 19 33 2 18 2 18 2 17 2 0.2926 -179.8111 178.9105 -0.6523 -3.9126 176.9885 -71.0709 53.7911 169.4633 -179.6137 -0.6398 67.5956 -111.4158 -111.2154 69.7731 0.8072 -178.7119 179.7202 0.2011 0.1957 -179.687 -59.5919 120.2852 -179.8796 -0.0025 59.8094 -120.3135 179.7984 -60.7824 60.2943 -60.2708 59.1484 -179.7749 61.4086 -179.1722 -58.0955 60.6332 -60.7683 179.9328 -58.5476 -179.949 60.7521 179.867 58.4656 -60.8333 60.7889 -60.3181 -179.8035 179.1511 58.0441 -61.4413 -59.1675 179.7255 60.24 -178.8792 1.2219 0.1389 -179.76 0.8738 179.7403 -178.1215 0.7449 -179.7587 -0.6699 0.1369 179.2257 177.8168 -1.308 -1.0698 179.8055 -0.5673 179.4971 -179.7271 0.3372 -179.4044 0.5317 -0.2772 -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|-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|-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|-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|-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 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 606 A 584 A 584 938 606 88 88 2052.9783680080 36 36 36 1.00e+00 60 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=131 Grimme-D3 -0.0393216023 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.411619 0.000000 4.290391 8.054639 0.000000 3.462678 6.906480 2.295377 0.000000 5.915230 2.905675 6.850738 6.150831 0.000000 3.039810 5.937627 2.167820 2.343060 4.858250 0.000000 3.930179 6.764096 2.219289 3.467599 5.433882 1.396416 0.000000 5.817907 9.275897 2.469781 4.723707 7.779412 3.599555 2.512052 0.000000 4.527783 7.932146 1.379104 3.384877 6.565033 2.119995 1.285072 1.496984 0.000000 5.943166 10.119739 2.962468 5.135611 8.953405 4.407147 3.523535 1.544018 2.466238 0.000000 6.367011 9.284694 3.766466 5.859616 7.711391 4.217152 2.855120 1.535336 2.478130 2.525299 0.000000 6.953094 10.105788 2.965385 5.126208 8.297721 4.412402 3.524462 1.544088 2.466991 2.529978 2.525306 0.000000 2.744112 4.519354 3.556055 3.013480 3.694483 1.418477 2.459232 4.905855 3.474442 5.732387 5.275879 5.734167 0.000000 3.345709 6.847918 1.382892 1.212404 5.850896 1.358867 2.278848 3.628566 2.216368 4.193329 4.674151 4.192806 2.481654 0.000000 4.038827 4.019111 4.446304 3.958389 2.439920 2.418632 3.124584 5.536997 4.214931 6.612409 5.707169 6.164015 1.393005 3.470611 0.000000 1.752421 4.005615 4.378706 3.462165 4.164000 2.448063 3.481485 5.838932 4.425973 6.399245 6.212247 6.827071 1.394504 3.225186 2.417974 0.000000 4.558009 2.734794 5.788219 5.025975 1.360444 3.703495 4.425253 6.879360 5.570479 7.923902 6.934145 7.540596 2.420094 4.717303 1.393201 2.806098 0.000000 2.717150 2.708964 5.728580 4.627212 3.644783 3.715210 4.683933 7.125494 5.729756 7.744769 7.361235 8.092821 2.410261 4.527520 2.789907 1.390882 2.436451 0.000000 4.007375 1.752006 6.307357 5.281309 2.359042 4.185641 5.050243 7.560270 6.193006 8.403255 7.662230 8.390505 2.767395 5.124408 2.402238 2.398941 1.406044 1.386237 0.000000 6.807277 4.337936 6.876716 6.481974 1.444327 5.117993 5.463573 7.551774 6.493999 8.881265 7.409689 7.854043 4.259533 6.071301 2.867399 5.084195 2.422072 4.856838 3.692474 0.000000 7.015099 5.076268 6.807203 6.883059 2.416631 5.122494 5.090539 6.998305 6.146464 8.374710 6.587352 7.360960 4.458945 6.229231 3.180344 5.387026 3.055242 5.328362 4.308322 1.460017 0.000000 7.405254 5.889441 6.988886 7.421162 3.483204 5.435077 5.092604 6.755256 6.118914 8.138899 6.098338 7.162562 4.955774 6.609190 3.860703 5.905493 3.925039 5.964362 5.082587 2.662559 1.202552 0.000000 6.996665 11.103631 3.968326 6.180214 9.844649 5.434902 4.445868 2.163135 3.413025 1.092694 2.752071 2.763839 6.750520 5.246086 7.557989 7.447862 8.870578 8.776510 9.398114 9.684162 9.076374 8.735086 0.000000 5.390944 9.756117 3.299804 5.248299 8.858492 4.345497 3.492059 2.187143 2.726511 1.093147 2.771418 3.489342 5.541858 4.298576 6.532201 6.012814 7.758851 7.324257 8.085353 8.934288 8.409946 8.157019 1.773952 0.000000 5.891475 10.326700 2.676252 4.691965 9.234720 4.492025 3.907354 2.191052 2.727674 1.092169 3.485242 2.770547 5.865775 3.947742 6.829432 6.477884 8.158796 7.861461 8.591384 9.207187 8.857630 8.750518 1.771871 1.775247 0.000000 5.874593 8.884531 4.058581 5.982031 7.590632 4.162931 2.816858 2.185046 2.748134 2.771442 1.092348 3.488113 5.073776 4.788617 5.610834 5.823502 6.739819 6.923747 7.311822 7.457790 6.608351 6.091008 3.099360 2.568735 3.782325 0.000000 6.607225 8.874703 4.060629 5.977164 7.050223 4.167925 2.818816 2.185124 2.749298 3.488137 1.092353 2.770865 5.076418 4.789128 5.242003 6.155897 6.425438 7.198678 7.302858 6.601687 5.700888 5.161223 3.757722 3.781107 4.341660 1.773820 0.000000 7.361415 10.349219 4.595426 6.790185 8.729357 5.280157 3.935848 2.151716 3.418177 2.749474 1.092376 2.750130 6.366621 5.634529 6.778791 7.288335 7.998202 8.440961 8.742273 8.353142 7.457747 6.873268 2.523729 3.105144 3.750833 1.770832 1.770796 0.000000 7.169745 9.731308 3.304142 5.232286 7.685630 4.354609 3.493763 2.187398 2.727714 3.489440 2.771807 1.093138 5.545012 4.297550 5.730785 6.772087 7.073279 7.943633 8.062629 7.094444 6.585074 6.396177 3.768829 4.340312 3.777959 3.781117 2.568532 3.106540 0.000000 6.921725 10.313707 2.680236 4.682338 8.592922 4.498047 3.908872 2.191250 2.728968 2.770348 3.485316 1.092124 5.868362 3.947986 6.391373 6.906885 7.783033 8.209688 8.579601 8.208185 7.893829 7.839045 3.108727 3.777918 2.562314 4.341741 3.782139 3.751126 1.775291 0.000000 7.878230 11.090590 3.970642 6.172501 9.247851 5.439091 4.446385 2.163002 3.413471 2.763888 2.751576 1.092721 6.751886 5.245731 7.166012 7.820877 8.527283 9.087044 9.386420 8.744616 8.143231 7.826370 2.547426 3.768646 3.109487 3.757598 3.097845 2.523891 1.773868 1.771710 0.000000 4.871483 4.894878 4.306375 4.161353 2.736889 2.599697 3.004794 5.167143 3.977038 6.414894 5.301782 5.581224 2.127528 3.559123 1.080393 3.382823 2.161405 3.869732 3.396324 2.580312 2.724318 3.359344 7.286785 6.493029 6.666033 5.388547 4.694335 6.326325 5.000317 5.858051 6.559300 0.000000 2.855782 2.839201 6.491466 5.281461 4.502262 4.595066 5.557762 7.926675 6.551396 8.400540 8.173794 8.967877 3.393656 5.293929 3.871373 2.150801 3.413275 1.081494 2.143712 5.804119 6.294237 6.908387 9.435927 7.885431 8.484029 7.652202 8.092241 9.236270 8.892938 9.053909 9.947630 4.951225 0.000000 6.718725 4.906787 6.299089 5.852667 2.093009 4.745766 5.173429 7.133405 6.058658 8.481895 7.171962 7.274280 4.072759 5.515333 2.735388 5.056951 2.689515 5.038866 4.030884 1.093584 2.116602 3.224684 9.291952 8.643849 8.713810 7.351213 6.380837 8.110584 6.486479 7.528054 8.196209 2.206964 6.040616 0.000000 7.769259 4.634414 7.920798 7.435461 2.011424 6.187200 6.549592 8.595624 7.563196 9.948356 8.422743 8.830082 5.291234 7.097465 3.905322 6.026020 3.262805 5.641321 4.366723 1.090113 2.102694 3.205316 10.734607 10.017345 10.270860 8.487669 7.572036 9.336162 8.020176 9.178054 9.699570 3.646952 6.509516 1.766368 0.000000 7.887635 6.708702 7.311413 8.018191 4.486869 5.904467 5.324351 6.712525 6.287521 8.072737 5.837827 7.151128 5.577448 7.099281 4.643358 6.516430 4.816831 6.659120 5.889745 3.729385 2.269378 1.066827 8.560941 8.074635 8.790766 5.802075 4.882360 6.496433 6.413576 7.942033 7.691193 4.137759 7.570665 4.250702 4.229960 0.000000 C15H14Cl2N2O3 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 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0901,-3.1194,-.7751;4.9451,-.7494,-.4616;-2.9619,-.7371,1.0734;-1.3348,-1.9432,2.1534;3.4792,1.5401,.5641;-.9297,-.4904,.3602;-1.7296,.3461,-.421;-4.2017,.7922,-.4179;-2.9185,.1665,.0324;-5.1576,-.3314,-.8736;-3.9249,1.7561,-1.5805;-4.8159,1.5578,.774;.4737,-.5722,.1707;-1.6622,-1.1563,1.2911;1.2561,.5381,.4801;1.0635,-1.7304,-.3345;2.6356,.5093,.2873;2.4415,-1.7828,-.5159;3.2127,-.6715,-.2122;2.9356,2.7991,1.0174;2.2319,3.5201,-.0393;1.6582,4.1167,-.9117;-6.1002,.1134,-1.2016;-4.73,-.8928,-1.7084;-5.37,-1.0261,-.058;-3.4872,1.2347,-2.4349;-3.2488,2.5597,-1.2798;-4.8693,2.2034,-1.8987;-4.1437,2.3481,1.1184;-5.0248,.8876,1.6106;-5.7558,2.0161,.4569;.7626,1.4152,.8731;2.9086,-2.6776,-.9041;2.2903,2.6439,1.8865;3.8085,3.365,1.3433;1.1476,4.6438,-1.6861; 0.3528558 0.1481908 0.1169026 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 NBasis= 584 RedAO= T EigKep= 1.14D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 6.69D-07 NBFU= 582 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= 599 599 599 599 599 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1835.86254299491 -1835.86254299498 -0.000000000071 -1835.86254299 2 1.829931384256e+03 -8.427062181164e+03 2.708313826523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323874948 LenY= 11323507106 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. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.35D-14 1.00D-09 XBig12= 2.64D+02 6.44D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.35D-14 1.00D-09 XBig12= 4.88D+01 1.15D+00. 108 vectors produced by pass 2 Test12= 4.35D-14 1.00D-09 XBig12= 4.97D-01 7.00D-02. 108 vectors produced by pass 3 Test12= 4.35D-14 1.00D-09 XBig12= 2.47D-03 5.13D-03. 108 vectors produced by pass 4 Test12= 4.35D-14 1.00D-09 XBig12= 1.03D-05 2.87D-04. 96 vectors produced by pass 5 Test12= 4.35D-14 1.00D-09 XBig12= 2.22D-08 1.32D-05. 51 vectors produced by pass 6 Test12= 4.35D-14 1.00D-09 XBig12= 3.44D-11 4.69D-07. 3 vectors produced by pass 7 Test12= 4.35D-14 1.00D-09 XBig12= 5.33D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.566 0.020 322.064 1.778 -3.017 251.367 384.261 1.499 336.564 4.124 -4.648 270.963 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30792.400S 2023-03-21T18:12:30.000 -101.57089 -101.56937 -19.21598 -19.18140 -19.13133 -14.41531 -14.36908 -10.35188 -10.28744 -10.27026 -10.25943 -10.25869 -10.25821 -10.25325 -10.20976 -10.20805 -10.20529 -10.18889 -10.18060 -10.16023 -10.16016 -10.15815 -9.48550 -9.48387 -7.25024 -7.24860 -7.24024 -7.23990 -7.23877 -7.23816 -1.18079 -1.09526 -1.06751 -1.03332 -0.92852 -0.89688 -0.88094 -0.84763 -0.82317 -0.80203 -0.77256 -0.75861 -0.71978 -0.69629 -0.69035 -0.67969 -0.67237 -0.64617 -0.61553 -0.59274 -0.56878 -0.55249 -0.54099 -0.52147 -0.51744 -0.50450 -0.50138 -0.48889 -0.47551 -0.47196 -0.45916 -0.45268 -0.44505 -0.43752 -0.43550 -0.42742 -0.41607 -0.40471 -0.39611 -0.38857 -0.38127 -0.37631 -0.37268 -0.36711 -0.36451 -0.36168 -0.35953 -0.33986 -0.33958 -0.33638 -0.33005 -0.32856 -0.31400 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1.28882 1.30092 1.30752 1.31570 1.31994 1.32333 1.32890 1.34054 1.35139 1.37616 1.40673 1.41910 1.42748 1.43785 1.45187 1.45519 1.46824 1.46948 1.47769 1.48654 1.48812 1.50492 1.52024 1.53010 1.54589 1.55501 1.56066 1.56173 1.57226 1.57827 1.59389 1.60291 1.61042 1.61928 1.61944 1.63138 1.63982 1.64628 1.65670 1.66949 1.68231 1.68579 1.69034 1.70190 1.70679 1.72233 1.74100 1.75463 1.75739 1.75992 1.76996 1.77587 1.78181 1.79078 1.80481 1.82157 1.82594 1.83890 1.84405 1.85518 1.86416 1.86946 1.88000 1.90524 1.90674 1.93112 1.94531 1.97312 1.98404 1.99031 1.99414 2.00833 2.01212 2.01377 2.03050 2.04311 2.05530 2.07541 2.09226 2.10106 2.10337 2.11553 2.12506 2.13100 2.15960 2.17088 2.20502 2.20827 2.21310 2.24796 2.26281 2.26825 2.27525 2.29186 2.30180 2.32078 2.37622 2.38168 2.40086 2.41534 2.43827 2.44626 2.45288 2.45682 2.45853 2.46187 2.49160 2.50740 2.51695 2.52859 2.53252 2.54314 2.54592 2.54852 2.56497 2.57139 2.58235 2.59152 2.59519 2.60214 2.61258 2.61520 2.62872 2.63412 2.65831 2.66402 2.68626 2.69714 2.71131 2.72152 2.72580 2.73985 2.74941 2.75541 2.76217 2.76826 2.77644 2.78369 2.79573 2.82530 2.83565 2.85258 2.85405 2.87375 2.87889 2.89224 2.89507 2.90933 2.90965 2.93814 2.94560 2.95778 2.99602 3.00446 3.00728 3.04273 3.04526 3.05567 3.06345 3.07721 3.09013 3.10152 3.10512 3.13807 3.14417 3.15430 3.19399 3.20652 3.21974 3.22563 3.24995 3.26781 3.28326 3.31673 3.32818 3.35171 3.37199 3.39937 3.43594 3.50210 3.51708 3.54215 3.54969 3.58853 3.64751 3.77222 3.77563 3.79149 3.79659 3.80840 3.82255 3.83075 3.83656 3.85400 3.87529 3.90579 3.91903 4.00161 4.02189 4.04183 4.09536 4.13616 4.16063 4.19087 4.23328 4.26466 4.28348 4.32037 4.60706 4.83263 4.97134 5.01460 5.05078 5.07686 5.19997 5.22494 5.37401 5.45794 5.76238 5.77978 5.91473 9.78301 9.81308 23.49659 23.55402 23.80815 23.84873 23.86811 23.87436 23.87950 23.90148 23.96991 23.98455 23.98604 23.99958 24.06414 24.12715 25.12061 25.83821 25.89000 26.14455 26.32801 26.63094 26.68703 35.52588 35.59074 49.90295 49.95557 50.03853 215.77608 215.81279 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 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.304872 0.309496 -0.077176 -0.472662 -0.049775 0.293072 -0.012142 0.369274 -0.188335 -0.515557 -0.672403 -0.482161 -0.940449 0.475299 0.502501 0.331119 -2.112192 -0.032040 0.878631 -0.602787 1.278751 -1.169545 0.167094 0.164190 0.168851 0.163998 0.164794 0.169079 0.163976 0.168975 0.166401 0.198367 0.208159 0.234834 0.231511 0.213980 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O N N C C C C C C C C C C C C C C C 0.304872 0.309496 -0.077176 -0.472662 -0.049775 0.293072 -0.012142 0.369274 -0.188335 -0.015422 -0.174532 0.017191 -0.940449 0.475299 0.700868 0.331119 -2.112192 0.176119 0.878631 -0.136441 1.278751 -0.955565 -0.00000 -1.14091238e+00 2.61456444e+00 -7.40660153e-01 3.70566470e+02 1.99073202e-02 3.22063548e+02 1.77794150e+00 -3.01725549e+00 2.51367032e+02 -5.3228 0.0012 0.0019 0.0021 5.2039 13.3445 17.9299 30.2420 31.3798 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7590 30.2073 31.2298 45.6023 53.2106 62.4656 95.2593 116.6099 153.2132 165.3538 183.9888 189.5526 203.8247 220.3397 227.8178 233.8210 272.2985 277.7278 280.9867 297.6585 314.0247 326.5330 351.1001 357.5006 366.7779 398.7666 424.9210 443.0261 463.2704 470.8715 502.5354 549.7695 602.0913 610.7204 641.7728 674.4791 693.8431 701.7474 721.3263 722.4316 737.1286 744.2779 763.7812 783.4605 838.3508 872.4756 891.9456 895.1218 934.5327 941.9665 944.6427 955.4600 981.7669 999.4611 1026.9580 1048.6103 1050.9182 1055.0621 1086.8854 1140.2652 1156.6267 1201.7740 1221.7621 1238.2550 1244.3515 1283.6950 1293.2644 1317.0512 1331.9605 1359.9750 1391.6322 1395.5296 1399.9432 1422.3089 1443.6592 1469.2828 1473.9675 1475.4283 1478.2807 1484.8354 1485.5229 1501.7691 1513.0475 1600.1217 1622.4370 1660.3042 1753.8960 2212.3194 3029.5956 3031.4474 3037.7428 3057.7130 3101.3020 3101.8062 3106.7211 3107.3244 3107.7108 3109.8508 3119.5912 3216.0785 3225.9621 3440.5540 5.7209 4.1510 4.4083 6.0824 7.4341 8.2156 7.0806 4.0479 6.6325 5.3520 9.8551 5.7605 4.9692 1.3915 3.8066 4.6366 4.0467 1.1665 2.2467 1.4880 5.9289 3.0079 3.1426 3.2537 3.3386 9.2081 4.6272 3.9626 4.3561 3.7123 6.5912 6.1980 3.5418 9.1083 6.2144 8.3929 1.2595 6.3000 6.8341 3.7798 9.1136 1.2925 9.8989 8.2661 3.0858 1.6310 3.6348 1.7904 5.5848 1.8175 5.6923 1.8325 1.2007 6.8740 2.2037 1.9565 1.4026 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxadiargyl CONF8 water Redundant internal coordinates found in file. (old form). 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 606 A 584 A 584 938 606 88 88 2052.9783680080 36 36 36 1.00e+00 60 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=131 Grimme-D3 -0.0393216023 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411619 0.000000 4.290391 8.054639 0.000000 3.462678 6.906480 2.295377 0.000000 5.915230 2.905675 6.850738 6.150831 0.000000 3.039810 5.937627 2.167820 2.343060 4.858250 0.000000 3.930179 6.764096 2.219289 3.467599 5.433882 1.396416 0.000000 5.817907 9.275897 2.469781 4.723707 7.779412 3.599555 2.512052 0.000000 4.527783 7.932146 1.379104 3.384877 6.565033 2.119995 1.285072 1.496984 0.000000 5.943166 10.119739 2.962468 5.135611 8.953405 4.407147 3.523535 1.544018 2.466238 0.000000 6.367011 9.284694 3.766466 5.859616 7.711391 4.217152 2.855120 1.535336 2.478130 2.525299 0.000000 6.953094 10.105788 2.965385 5.126208 8.297721 4.412402 3.524462 1.544088 2.466991 2.529978 2.525306 0.000000 2.744112 4.519354 3.556055 3.013480 3.694483 1.418477 2.459232 4.905855 3.474442 5.732387 5.275879 5.734167 0.000000 3.345709 6.847918 1.382892 1.212404 5.850896 1.358867 2.278848 3.628566 2.216368 4.193329 4.674151 4.192806 2.481654 0.000000 4.038827 4.019111 4.446304 3.958389 2.439920 2.418632 3.124584 5.536997 4.214931 6.612409 5.707169 6.164015 1.393005 3.470611 0.000000 1.752421 4.005615 4.378706 3.462165 4.164000 2.448063 3.481485 5.838932 4.425973 6.399245 6.212247 6.827071 1.394504 3.225186 2.417974 0.000000 4.558009 2.734794 5.788219 5.025975 1.360444 3.703495 4.425253 6.879360 5.570479 7.923902 6.934145 7.540596 2.420094 4.717303 1.393201 2.806098 0.000000 2.717150 2.708964 5.728580 4.627212 3.644783 3.715210 4.683933 7.125494 5.729756 7.744769 7.361235 8.092821 2.410261 4.527520 2.789907 1.390882 2.436451 0.000000 4.007375 1.752006 6.307357 5.281309 2.359042 4.185641 5.050243 7.560270 6.193006 8.403255 7.662230 8.390505 2.767395 5.124408 2.402238 2.398941 1.406044 1.386237 0.000000 6.807277 4.337936 6.876716 6.481974 1.444327 5.117993 5.463573 7.551774 6.493999 8.881265 7.409689 7.854043 4.259533 6.071301 2.867399 5.084195 2.422072 4.856838 3.692474 0.000000 7.015099 5.076268 6.807203 6.883059 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5.874593 8.884531 4.058581 5.982031 7.590632 4.162931 2.816858 2.185046 2.748134 2.771442 1.092348 3.488113 5.073776 4.788617 5.610834 5.823502 6.739819 6.923747 7.311822 7.457790 6.608351 6.091008 3.099360 2.568735 3.782325 0.000000 6.607225 8.874703 4.060629 5.977164 7.050223 4.167925 2.818816 2.185124 2.749298 3.488137 1.092353 2.770865 5.076418 4.789128 5.242003 6.155897 6.425438 7.198678 7.302858 6.601687 5.700888 5.161223 3.757722 3.781107 4.341660 1.773820 0.000000 7.361415 10.349219 4.595426 6.790185 8.729357 5.280157 3.935848 2.151716 3.418177 2.749474 1.092376 2.750130 6.366621 5.634529 6.778791 7.288335 7.998202 8.440961 8.742273 8.353142 7.457747 6.873268 2.523729 3.105144 3.750833 1.770832 1.770796 0.000000 7.169745 9.731308 3.304142 5.232286 7.685630 4.354609 3.493763 2.187398 2.727714 3.489440 2.771807 1.093138 5.545012 4.297550 5.730785 6.772087 7.073279 7.943633 8.062629 7.094444 6.585074 6.396177 3.768829 4.340312 3.777959 3.781117 2.568532 3.106540 0.000000 6.921725 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6.496433 6.413576 7.942033 7.691193 4.137759 7.570665 4.250702 4.229960 0.000000 C15H14Cl2N2O3 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 0 327.0780999999998 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0.3528558 0.1481908 0.1169026 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 NBasis= 584 RedAO= T EigKep= 1.14D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 6.69D-07 NBFU= 582 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= 599 599 599 599 599 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1835.86254299493 -1835.86254299488 0.000000000046 -1835.86254299 2 1.829931384215e+03 -8.427062181043e+03 2.708313826444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323874948 LenY= 11323507106 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. 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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 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.304872 0.309496 -0.077176 -0.472662 -0.049775 0.293072 -0.012142 0.369274 -0.188335 -0.515557 -0.672403 -0.482161 -0.940449 0.475299 0.502501 0.331119 -2.112192 -0.032040 0.878631 -0.602787 1.278751 -1.169545 0.167094 0.164190 0.168851 0.163998 0.164794 0.169079 0.163976 0.168975 0.166401 0.198367 0.208159 0.234834 0.231511 0.213980 -0.00000 -2.8999 6.6456 -1.8826 7.4911 -131.0965 -138.6298 -148.0845 -7.2192 11.8180 12.7450 8.1738 0.6404 -8.8142 -7.2192 11.8180 12.7450 -145.7998 37.5048 -13.7549 25.3301 25.1196 -5.4549 18.6999 36.8627 -25.4344 9.4404 -7891.0901 -3037.3163 -872.8681 -113.7226 124.0689 -1.8401 -5.8589 36.2277 55.7532 -1810.1560 -1506.5042 -631.9015 87.6614 66.4652 3.1944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-03-21T00:00:00.000 0 Wavefunction oxadiargylCONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.862543 RMSD=2.817e-10 Dipole=0.8778028,2.1150468,1.8553288 Quadrupole=5.6377278,6.864822,-12.5025498,0.7325752,10.7409185,-1.5265025 PG=C01 [X(C15H14Cl2N2O3)] 0 0.3801716432 -3.0147242434 -0.6125096949 0 -4.7139068428 -1.3410360025 0.1187601504 0 3.0730347978 0.2820069636 -1.1487079595 0 1.5439158221 -0.4898592744 -2.6767039556 0 -3.5516563624 1.3185578189 0.2554438358 0 1.0576355052 -0.0572507356 -0.4258566138 0 1.7931225416 0.4253406641 0.658644551 0 4.1992326193 1.1099431992 0.8874693667 0 2.9745452568 0.6088160639 0.187488971 0 5.2906482277 0.0214406723 0.7982156603 0 3.8674317483 1.4082331113 2.35654685 0 4.675492131 2.3956344093 0.1772697514 0 -0.3192018955 -0.3784380094 -0.3108131039 0 1.8190693725 -0.1427874274 -1.5480960464 0 -1.2306800665 0.6526269327 -0.0950022349 0 -0.7570215205 -1.7000432892 -0.3902812142 0 -2.5894484061 0.3796194 0.0472140125 0 -2.1122104384 -1.9886310076 -0.2689006369 0 -3.0123865081 -0.9579639982 -0.0474047822 0 -3.1686758652 2.7006762666 0.4261904803 0 -2.5045425197 2.945814201 1.703094877 0 -1.9635183667 3.1485706741 2.7577583121 0 6.1917564059 0.3777272025 1.3032346769 0 4.9623272583 -0.9009650631 1.2843682121 0 5.5434989358 -0.2020477119 -0.2405104365 0 3.5256369134 0.5113204873 2.8780338683 0 3.0955104886 2.1762883609 2.442935062 0 4.7696681645 1.7713416134 2.853947854 0 3.9070520797 3.1719946286 0.2186762354 0 4.9213396711 2.2027643227 -0.8691977807 0 5.5720352029 2.7683644084 0.678590407 0 -0.8531090721 1.6635851945 -0.0434918313 0 -2.4618253426 -3.0100917598 -0.3322859631 0 -2.5471748682 3.0294027304 -0.4114259574 0 -4.1111479094 3.2465612559 0.3803362378 0 -1.4818318821 3.3265258921 3.6928678377 Gaussian 16 21-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14Cl2N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3802,-3.0147,-.6125;-4.7139,-1.341,.1188;3.073,.282,-1.1487;1.5439,-.4899,-2.6767;-3.5517,1.3186,.2554;1.0576,-.0573,-.4259;1.7931,.4253,.6586;4.1992,1.1099,.8875;2.9745,.6088,.1875;5.2906,.0214,.7982;3.8674,1.4082,2.3565;4.6755,2.3956,.1773;-.3192,-.3784,-.3108;1.8191,-.1428,-1.5481;-1.2307,.6526,-.095;-.757,-1.7,-.3903;-2.5894,.3796,.0472;-2.1122,-1.9886,-.2689;-3.0124,-.958,-.0474;-3.1687,2.7007,.4262;-2.5045,2.9458,1.7031;-1.9635,3.1486,2.7578;6.1918,.3777,1.3032;4.9623,-.901,1.2844;5.5435,-.202,-.2405;3.5256,.5113,2.878;3.0955,2.1763,2.4429;4.7697,1.7713,2.8539;3.9071,3.172,.2187;4.9213,2.2028,-.8692;5.572,2.7684,.6786;-.8531,1.6636,-.0435;-2.4618,-3.0101,-.3323;-2.5472,3.0294,-.4114;-4.1111,3.2466,.3803;-1.4818,3.3265,3.6929; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxadiargyl CONF8 water Redundant internal coordinates found in file. (old form). 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 606 A 584 A 584 938 606 88 88 2052.9783680080 36 36 36 1.00e+00 60 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=131 Grimme-D3 -0.0393216023 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411619 0.000000 4.290391 8.054639 0.000000 3.462678 6.906480 2.295377 0.000000 5.915230 2.905675 6.850738 6.150831 0.000000 3.039810 5.937627 2.167820 2.343060 4.858250 0.000000 3.930179 6.764096 2.219289 3.467599 5.433882 1.396416 0.000000 5.817907 9.275897 2.469781 4.723707 7.779412 3.599555 2.512052 0.000000 4.527783 7.932146 1.379104 3.384877 6.565033 2.119995 1.285072 1.496984 0.000000 5.943166 10.119739 2.962468 5.135611 8.953405 4.407147 3.523535 1.544018 2.466238 0.000000 6.367011 9.284694 3.766466 5.859616 7.711391 4.217152 2.855120 1.535336 2.478130 2.525299 0.000000 6.953094 10.105788 2.965385 5.126208 8.297721 4.412402 3.524462 1.544088 2.466991 2.529978 2.525306 0.000000 2.744112 4.519354 3.556055 3.013480 3.694483 1.418477 2.459232 4.905855 3.474442 5.732387 5.275879 5.734167 0.000000 3.345709 6.847918 1.382892 1.212404 5.850896 1.358867 2.278848 3.628566 2.216368 4.193329 4.674151 4.192806 2.481654 0.000000 4.038827 4.019111 4.446304 3.958389 2.439920 2.418632 3.124584 5.536997 4.214931 6.612409 5.707169 6.164015 1.393005 3.470611 0.000000 1.752421 4.005615 4.378706 3.462165 4.164000 2.448063 3.481485 5.838932 4.425973 6.399245 6.212247 6.827071 1.394504 3.225186 2.417974 0.000000 4.558009 2.734794 5.788219 5.025975 1.360444 3.703495 4.425253 6.879360 5.570479 7.923902 6.934145 7.540596 2.420094 4.717303 1.393201 2.806098 0.000000 2.717150 2.708964 5.728580 4.627212 3.644783 3.715210 4.683933 7.125494 5.729756 7.744769 7.361235 8.092821 2.410261 4.527520 2.789907 1.390882 2.436451 0.000000 4.007375 1.752006 6.307357 5.281309 2.359042 4.185641 5.050243 7.560270 6.193006 8.403255 7.662230 8.390505 2.767395 5.124408 2.402238 2.398941 1.406044 1.386237 0.000000 6.807277 4.337936 6.876716 6.481974 1.444327 5.117993 5.463573 7.551774 6.493999 8.881265 7.409689 7.854043 4.259533 6.071301 2.867399 5.084195 2.422072 4.856838 3.692474 0.000000 7.015099 5.076268 6.807203 6.883059 2.416631 5.122494 5.090539 6.998305 6.146464 8.374710 6.587352 7.360960 4.458945 6.229231 3.180344 5.387026 3.055242 5.328362 4.308322 1.460017 0.000000 7.405254 5.889441 6.988886 7.421162 3.483204 5.435077 5.092604 6.755256 6.118914 8.138899 6.098338 7.162562 4.955774 6.609190 3.860703 5.905493 3.925039 5.964362 5.082587 2.662559 1.202552 0.000000 6.996665 11.103631 3.968326 6.180214 9.844649 5.434902 4.445868 2.163135 3.413025 1.092694 2.752071 2.763839 6.750520 5.246086 7.557989 7.447862 8.870578 8.776510 9.398114 9.684162 9.076374 8.735086 0.000000 5.390944 9.756117 3.299804 5.248299 8.858492 4.345497 3.492059 2.187143 2.726511 1.093147 2.771418 3.489342 5.541858 4.298576 6.532201 6.012814 7.758851 7.324257 8.085353 8.934288 8.409946 8.157019 1.773952 0.000000 5.891475 10.326700 2.676252 4.691965 9.234720 4.492025 3.907354 2.191052 2.727674 1.092169 3.485242 2.770547 5.865775 3.947742 6.829432 6.477884 8.158796 7.861461 8.591384 9.207187 8.857630 8.750518 1.771871 1.775247 0.000000 5.874593 8.884531 4.058581 5.982031 7.590632 4.162931 2.816858 2.185046 2.748134 2.771442 1.092348 3.488113 5.073776 4.788617 5.610834 5.823502 6.739819 6.923747 7.311822 7.457790 6.608351 6.091008 3.099360 2.568735 3.782325 0.000000 6.607225 8.874703 4.060629 5.977164 7.050223 4.167925 2.818816 2.185124 2.749298 3.488137 1.092353 2.770865 5.076418 4.789128 5.242003 6.155897 6.425438 7.198678 7.302858 6.601687 5.700888 5.161223 3.757722 3.781107 4.341660 1.773820 0.000000 7.361415 10.349219 4.595426 6.790185 8.729357 5.280157 3.935848 2.151716 3.418177 2.749474 1.092376 2.750130 6.366621 5.634529 6.778791 7.288335 7.998202 8.440961 8.742273 8.353142 7.457747 6.873268 2.523729 3.105144 3.750833 1.770832 1.770796 0.000000 7.169745 9.731308 3.304142 5.232286 7.685630 4.354609 3.493763 2.187398 2.727714 3.489440 2.771807 1.093138 5.545012 4.297550 5.730785 6.772087 7.073279 7.943633 8.062629 7.094444 6.585074 6.396177 3.768829 4.340312 3.777959 3.781117 2.568532 3.106540 0.000000 6.921725 10.313707 2.680236 4.682338 8.592922 4.498047 3.908872 2.191250 2.728968 2.770348 3.485316 1.092124 5.868362 3.947986 6.391373 6.906885 7.783033 8.209688 8.579601 8.208185 7.893829 7.839045 3.108727 3.777918 2.562314 4.341741 3.782139 3.751126 1.775291 0.000000 7.878230 11.090590 3.970642 6.172501 9.247851 5.439091 4.446385 2.163002 3.413471 2.763888 2.751576 1.092721 6.751886 5.245731 7.166012 7.820877 8.527283 9.087044 9.386420 8.744616 8.143231 7.826370 2.547426 3.768646 3.109487 3.757598 3.097845 2.523891 1.773868 1.771710 0.000000 4.871483 4.894878 4.306375 4.161353 2.736889 2.599697 3.004794 5.167143 3.977038 6.414894 5.301782 5.581224 2.127528 3.559123 1.080393 3.382823 2.161405 3.869732 3.396324 2.580312 2.724318 3.359344 7.286785 6.493029 6.666033 5.388547 4.694335 6.326325 5.000317 5.858051 6.559300 0.000000 2.855782 2.839201 6.491466 5.281461 4.502262 4.595066 5.557762 7.926675 6.551396 8.400540 8.173794 8.967877 3.393656 5.293929 3.871373 2.150801 3.413275 1.081494 2.143712 5.804119 6.294237 6.908387 9.435927 7.885431 8.484029 7.652202 8.092241 9.236270 8.892938 9.053909 9.947630 4.951225 0.000000 6.718725 4.906787 6.299089 5.852667 2.093009 4.745766 5.173429 7.133405 6.058658 8.481895 7.171962 7.274280 4.072759 5.515333 2.735388 5.056951 2.689515 5.038866 4.030884 1.093584 2.116602 3.224684 9.291952 8.643849 8.713810 7.351213 6.380837 8.110584 6.486479 7.528054 8.196209 2.206964 6.040616 0.000000 7.769259 4.634414 7.920798 7.435461 2.011424 6.187200 6.549592 8.595624 7.563196 9.948356 8.422743 8.830082 5.291234 7.097465 3.905322 6.026020 3.262805 5.641321 4.366723 1.090113 2.102694 3.205316 10.734607 10.017345 10.270860 8.487669 7.572036 9.336162 8.020176 9.178054 9.699570 3.646952 6.509516 1.766368 0.000000 7.887635 6.708702 7.311413 8.018191 4.486869 5.904467 5.324351 6.712525 6.287521 8.072737 5.837827 7.151128 5.577448 7.099281 4.643358 6.516430 4.816831 6.659120 5.889745 3.729385 2.269378 1.066827 8.560941 8.074635 8.790766 5.802075 4.882360 6.496433 6.413576 7.942033 7.691193 4.137759 7.570665 4.250702 4.229960 0.000000 C15H14Cl2N2O3 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 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0901,-3.1194,-.7751;4.9451,-.7494,-.4616;-2.9619,-.7371,1.0734;-1.3348,-1.9432,2.1534;3.4792,1.5401,.5641;-.9297,-.4904,.3602;-1.7296,.3461,-.421;-4.2017,.7922,-.4179;-2.9185,.1665,.0324;-5.1576,-.3314,-.8736;-3.9249,1.7561,-1.5805;-4.8159,1.5578,.774;.4737,-.5722,.1707;-1.6622,-1.1563,1.2911;1.2561,.5381,.4801;1.0635,-1.7304,-.3345;2.6356,.5093,.2873;2.4415,-1.7828,-.5159;3.2127,-.6715,-.2122;2.9356,2.7991,1.0174;2.2319,3.5201,-.0393;1.6582,4.1167,-.9117;-6.1002,.1134,-1.2016;-4.73,-.8928,-1.7084;-5.37,-1.0261,-.058;-3.4872,1.2347,-2.4349;-3.2488,2.5597,-1.2798;-4.8693,2.2034,-1.8987;-4.1437,2.3481,1.1184;-5.0248,.8876,1.6106;-5.7558,2.0161,.4569;.7626,1.4152,.8731;2.9086,-2.6776,-.9041;2.2903,2.6439,1.8865;3.8085,3.365,1.3433;1.1476,4.6438,-1.6861; 0.3528558 0.1481908 0.1169026 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 NBasis= 584 RedAO= T EigKep= 1.14D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 6.69D-07 NBFU= 582 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= 599 599 599 599 599 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1835.86254299493 -1835.86254299496 -0.000000000034 -1835.86254299 2 1.829931384215e+03 -8.427062181043e+03 2.708313826444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323874948 LenY= 11323507106 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. 1 Singlet-A 4.6179 268.49 0.1011 0.000 86 90 0.16789 87 90 0.13840 88 89 0.64461 88 90 0.14468 -1835.69283999 2 Singlet-A 4.9170 252.16 0.0523 0.000 87 89 0.65554 88 89 0.10806 88 90 -0.19085 3 Singlet-A 5.3229 232.92 0.0593 0.000 86 89 -0.16114 88 90 0.33775 88 91 0.54435 88 92 -0.15821 4 Singlet-A 5.3678 230.98 0.1311 0.000 86 89 -0.26154 87 89 0.12442 88 89 -0.13339 88 90 0.46731 88 91 -0.39301 5 Singlet-A 5.5484 223.46 0.0770 0.000 86 89 0.16652 86 90 -0.15015 87 90 0.65231 6 Singlet-A 5.7556 215.41 0.0025 0.000 88 91 -0.11799 88 92 -0.24108 88 93 0.62107 88 94 0.10836 7 Singlet-A 5.8155 213.19 0.0484 0.000 86 89 -0.27068 88 90 -0.10943 88 91 0.14106 88 92 0.55811 88 93 0.25101 8 Singlet-A 5.8952 210.31 0.1339 0.000 85 89 0.58357 86 89 -0.24683 87 91 -0.15705 88 90 -0.11245 88 92 -0.17928 9 Singlet-A 5.9204 209.42 0.0072 0.000 85 89 0.16833 86 91 0.22517 87 91 0.61079 87 92 -0.11656 10 Singlet-A 5.9903 206.97 0.0329 0.000 88 92 0.14162 88 94 0.64224 88 96 0.14285 PT15982S 2023-03-21T18:46:52.000 -101.57089 -101.56937 -19.21598 -19.18140 -19.13133 -14.41531 -14.36908 -10.35188 -10.28744 -10.27026 -10.25943 -10.25869 -10.25821 -10.25325 -10.20976 -10.20805 -10.20529 -10.18889 -10.18060 -10.16023 -10.16016 -10.15815 -9.48550 -9.48387 -7.25024 -7.24860 -7.24024 -7.23990 -7.23877 -7.23816 -1.18079 -1.09526 -1.06751 -1.03332 -0.92852 -0.89688 -0.88094 -0.84763 -0.82317 -0.80203 -0.77256 -0.75861 -0.71978 -0.69629 -0.69035 -0.67969 -0.67237 -0.64617 -0.61553 -0.59274 -0.56878 -0.55249 -0.54099 -0.52147 -0.51744 -0.50450 -0.50138 -0.48889 -0.47551 -0.47196 -0.45916 -0.45268 -0.44505 -0.43752 -0.43550 -0.42742 -0.41607 -0.40471 -0.39611 -0.38857 -0.38127 -0.37631 -0.37268 -0.36711 -0.36451 -0.36168 -0.35953 -0.33986 -0.33958 -0.33638 -0.33005 -0.32856 -0.31400 -0.30283 -0.29264 -0.28176 -0.26199 -0.24669 -0.05130 -0.03311 -0.01602 -0.00926 -0.00551 -0.00109 0.00974 0.01383 0.01473 0.01894 0.01954 0.02323 0.03405 0.03693 0.04091 0.04275 0.04627 0.05231 0.05481 0.05746 0.06201 0.06515 0.06699 0.06887 0.07106 0.07741 0.08181 0.08372 0.08603 0.08781 0.09356 0.09791 0.10351 0.10502 0.10753 0.10961 0.11041 0.11666 0.11873 0.12051 0.12315 0.12691 0.13127 0.13308 0.13678 0.14057 0.14330 0.14562 0.15029 0.15306 0.15645 0.16406 0.16519 0.16835 0.17205 0.17503 0.17999 0.18182 0.18545 0.18660 0.18789 0.19380 0.19509 0.19833 0.20190 0.20555 0.20762 0.20857 0.21211 0.21243 0.21550 0.21724 0.22211 0.22488 0.22995 0.23315 0.23412 0.23765 0.24590 0.24685 0.25021 0.25099 0.25198 0.25634 0.25901 0.26160 0.26443 0.26631 0.26944 0.27399 0.27780 0.27984 0.28690 0.29195 0.29362 0.29647 0.29989 0.30083 0.30426 0.30774 0.31455 0.31595 0.32108 0.32512 0.32979 0.33353 0.33785 0.34729 0.34798 0.35285 0.35669 0.36339 0.36685 0.36983 0.37391 0.37808 0.38166 0.38856 0.39868 0.40603 0.41385 0.42207 0.42276 0.42895 0.43469 0.44377 0.45091 0.45392 0.45962 0.46551 0.46827 0.47851 0.48833 0.49293 0.49534 0.50281 0.51765 0.52260 0.52570 0.53625 0.54179 0.54729 0.55130 0.56142 0.57403 0.57822 0.58206 0.58762 0.59052 0.59838 0.60023 0.61026 0.61219 0.61506 0.62733 0.63499 0.63746 0.64879 0.65122 0.65853 0.65973 0.66187 0.66712 0.67921 0.67960 0.68591 0.68869 0.69568 0.70535 0.70767 0.71391 0.71794 0.72711 0.73262 0.73643 0.74590 0.74634 0.75091 0.76045 0.76296 0.77720 0.78810 0.79020 0.80135 0.80704 0.81343 0.81919 0.82717 0.83629 0.84061 0.85152 0.85744 0.85980 0.86409 0.87594 0.88219 0.88975 0.89411 0.89709 0.90692 0.92234 0.92558 0.93432 0.94112 0.94402 0.95153 0.95717 0.96525 0.97000 0.97211 0.99053 0.99894 1.00768 1.01157 1.02076 1.02556 1.03667 1.05178 1.05346 1.06201 1.07070 1.08428 1.09512 1.09993 1.12506 1.13460 1.13570 1.15103 1.15299 1.15620 1.16653 1.17712 1.18801 1.19444 1.20314 1.21441 1.22303 1.23549 1.24147 1.25030 1.25934 1.27512 1.27856 1.28882 1.30092 1.30752 1.31570 1.31994 1.32333 1.32890 1.34054 1.35139 1.37616 1.40673 1.41910 1.42748 1.43785 1.45187 1.45519 1.46824 1.46948 1.47769 1.48654 1.48812 1.50492 1.52024 1.53010 1.54589 1.55501 1.56066 1.56173 1.57226 1.57827 1.59389 1.60291 1.61042 1.61928 1.61944 1.63138 1.63982 1.64628 1.65670 1.66949 1.68231 1.68579 1.69034 1.70190 1.70679 1.72233 1.74100 1.75463 1.75739 1.75992 1.76996 1.77587 1.78181 1.79078 1.80481 1.82157 1.82594 1.83890 1.84405 1.85518 1.86416 1.86946 1.88000 1.90524 1.90674 1.93112 1.94531 1.97312 1.98404 1.99031 1.99414 2.00833 2.01212 2.01377 2.03050 2.04311 2.05530 2.07541 2.09226 2.10106 2.10337 2.11553 2.12506 2.13100 2.15960 2.17088 2.20502 2.20827 2.21310 2.24796 2.26281 2.26825 2.27525 2.29186 2.30180 2.32078 2.37622 2.38168 2.40086 2.41534 2.43827 2.44626 2.45288 2.45682 2.45853 2.46187 2.49160 2.50740 2.51695 2.52859 2.53252 2.54314 2.54592 2.54852 2.56497 2.57139 2.58235 2.59152 2.59519 2.60214 2.61258 2.61520 2.62872 2.63412 2.65831 2.66402 2.68626 2.69714 2.71131 2.72152 2.72580 2.73985 2.74941 2.75541 2.76217 2.76826 2.77644 2.78369 2.79573 2.82530 2.83565 2.85258 2.85405 2.87375 2.87889 2.89224 2.89507 2.90933 2.90965 2.93814 2.94560 2.95778 2.99602 3.00446 3.00728 3.04273 3.04526 3.05567 3.06345 3.07721 3.09013 3.10152 3.10512 3.13807 3.14417 3.15430 3.19399 3.20652 3.21974 3.22563 3.24995 3.26781 3.28326 3.31673 3.32818 3.35171 3.37199 3.39937 3.43594 3.50210 3.51708 3.54215 3.54969 3.58853 3.64751 3.77222 3.77563 3.79149 3.79659 3.80840 3.82255 3.83075 3.83656 3.85400 3.87529 3.90579 3.91903 4.00161 4.02189 4.04183 4.09536 4.13616 4.16063 4.19087 4.23328 4.26466 4.28348 4.32037 4.60706 4.83263 4.97134 5.01460 5.05078 5.07686 5.19997 5.22494 5.37401 5.45794 5.76238 5.77978 5.91473 9.78301 9.81308 23.49659 23.55402 23.80815 23.84873 23.86811 23.87436 23.87950 23.90148 23.96991 23.98455 23.98604 23.99958 24.06414 24.12715 25.12061 25.83821 25.89000 26.14455 26.32801 26.63094 26.68703 35.52588 35.59074 49.90295 49.95557 50.03853 215.77608 215.81279 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 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.304872 0.309496 -0.077176 -0.472662 -0.049775 0.293072 -0.012142 0.369274 -0.188335 -0.515557 -0.672403 -0.482161 -0.940449 0.475299 0.502501 0.331119 -2.112192 -0.032040 0.878631 -0.602787 1.278751 -1.169545 0.167094 0.164190 0.168851 0.163998 0.164794 0.169079 0.163976 0.168975 0.166401 0.198367 0.208159 0.234834 0.231511 0.213980 -0.00000 -2.8999 6.6456 -1.8826 7.4911 -131.0965 -138.6298 -148.0845 -7.2192 11.8180 12.7450 8.1738 0.6404 -8.8142 -7.2192 11.8180 12.7450 -145.7998 37.5048 -13.7549 25.3301 25.1196 -5.4549 18.6999 36.8627 -25.4344 9.4404 -7891.0901 -3037.3163 -872.8681 -113.7226 124.0689 -1.8401 -5.8589 36.2277 55.7532 -1810.1560 -1506.5042 -631.9015 87.6614 66.4652 3.1944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-03-21T00:00:00.000 0 Electronic spectrum oxadiargyl CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.862543 RMSD=2.494e-10 PG=C01 [X(C15H14Cl2N2O3)] 0 0.3801716432 -3.0147242434 -0.6125096949 0 -4.7139068428 -1.3410360025 0.1187601504 0 3.0730347978 0.2820069636 -1.1487079595 0 1.5439158221 -0.4898592744 -2.6767039556 0 -3.5516563624 1.3185578189 0.2554438358 0 1.0576355052 -0.0572507356 -0.4258566138 0 1.7931225416 0.4253406641 0.658644551 0 4.1992326193 1.1099431992 0.8874693667 0 2.9745452568 0.6088160639 0.187488971 0 5.2906482277 0.0214406723 0.7982156603 0 3.8674317483 1.4082331113 2.35654685 0 4.675492131 2.3956344093 0.1772697514 0 -0.3192018955 -0.3784380094 -0.3108131039 0 1.8190693725 -0.1427874274 -1.5480960464 0 -1.2306800665 0.6526269327 -0.0950022349 0 -0.7570215205 -1.7000432892 -0.3902812142 0 -2.5894484061 0.3796194 0.0472140125 0 -2.1122104384 -1.9886310076 -0.2689006369 0 -3.0123865081 -0.9579639982 -0.0474047822 0 -3.1686758652 2.7006762666 0.4261904803 0 -2.5045425197 2.945814201 1.703094877 0 -1.9635183667 3.1485706741 2.7577583121 0 6.1917564059 0.3777272025 1.3032346769 0 4.9623272583 -0.9009650631 1.2843682121 0 5.5434989358 -0.2020477119 -0.2405104365 0 3.5256369134 0.5113204873 2.8780338683 0 3.0955104886 2.1762883609 2.442935062 0 4.7696681645 1.7713416134 2.853947854 0 3.9070520797 3.1719946286 0.2186762354 0 4.9213396711 2.2027643227 -0.8691977807 0 5.5720352029 2.7683644084 0.678590407 0 -0.8531090721 1.6635851945 -0.0434918313 0 -2.4618253426 -3.0100917598 -0.3322859631 0 -2.5471748682 3.0294027304 -0.4114259574 0 -4.1111479094 3.2465612559 0.3803362378 0 -1.4818318821 3.3265258921 3.6928678377 Gaussian 16 21-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14Cl2N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3802,-3.0147,-.6125;-4.7139,-1.341,.1188;3.073,.282,-1.1487;1.5439,-.4899,-2.6767;-3.5517,1.3186,.2554;1.0576,-.0573,-.4259;1.7931,.4253,.6586;4.1992,1.1099,.8875;2.9745,.6088,.1875;5.2906,.0214,.7982;3.8674,1.4082,2.3565;4.6755,2.3956,.1773;-.3192,-.3784,-.3108;1.8191,-.1428,-1.5481;-1.2307,.6526,-.095;-.757,-1.7,-.3903;-2.5894,.3796,.0472;-2.1122,-1.9886,-.2689;-3.0124,-.958,-.0474;-3.1687,2.7007,.4262;-2.5045,2.9458,1.7031;-1.9635,3.1486,2.7578;6.1918,.3777,1.3032;4.9623,-.901,1.2844;5.5435,-.202,-.2405;3.5256,.5113,2.878;3.0955,2.1763,2.4429;4.7697,1.7713,2.8539;3.9071,3.172,.2187;4.9213,2.2028,-.8692;5.572,2.7684,.6786;-.8531,1.6636,-.0435;-2.4618,-3.0101,-.3323;-2.5472,3.0294,-.4114;-4.1111,3.2466,.3803;-1.4818,3.3265,3.6929; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxadiargyl CONF8 water Redundant internal coordinates found in file. (old form). 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1132 A 1000 A 1000 1464 1132 88 88 2052.9783680080 36 36 36 1.00e+00 60 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=131 Grimme-D3 -0.0393216023 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411619 0.000000 4.290391 8.054639 0.000000 3.462678 6.906480 2.295377 0.000000 5.915230 2.905675 6.850738 6.150831 0.000000 3.039810 5.937627 2.167820 2.343060 4.858250 0.000000 3.930179 6.764096 2.219289 3.467599 5.433882 1.396416 0.000000 5.817907 9.275897 2.469781 4.723707 7.779412 3.599555 2.512052 0.000000 4.527783 7.932146 1.379104 3.384877 6.565033 2.119995 1.285072 1.496984 0.000000 5.943166 10.119739 2.962468 5.135611 8.953405 4.407147 3.523535 1.544018 2.466238 0.000000 6.367011 9.284694 3.766466 5.859616 7.711391 4.217152 2.855120 1.535336 2.478130 2.525299 0.000000 6.953094 10.105788 2.965385 5.126208 8.297721 4.412402 3.524462 1.544088 2.466991 2.529978 2.525306 0.000000 2.744112 4.519354 3.556055 3.013480 3.694483 1.418477 2.459232 4.905855 3.474442 5.732387 5.275879 5.734167 0.000000 3.345709 6.847918 1.382892 1.212404 5.850896 1.358867 2.278848 3.628566 2.216368 4.193329 4.674151 4.192806 2.481654 0.000000 4.038827 4.019111 4.446304 3.958389 2.439920 2.418632 3.124584 5.536997 4.214931 6.612409 5.707169 6.164015 1.393005 3.470611 0.000000 1.752421 4.005615 4.378706 3.462165 4.164000 2.448063 3.481485 5.838932 4.425973 6.399245 6.212247 6.827071 1.394504 3.225186 2.417974 0.000000 4.558009 2.734794 5.788219 5.025975 1.360444 3.703495 4.425253 6.879360 5.570479 7.923902 6.934145 7.540596 2.420094 4.717303 1.393201 2.806098 0.000000 2.717150 2.708964 5.728580 4.627212 3.644783 3.715210 4.683933 7.125494 5.729756 7.744769 7.361235 8.092821 2.410261 4.527520 2.789907 1.390882 2.436451 0.000000 4.007375 1.752006 6.307357 5.281309 2.359042 4.185641 5.050243 7.560270 6.193006 8.403255 7.662230 8.390505 2.767395 5.124408 2.402238 2.398941 1.406044 1.386237 0.000000 6.807277 4.337936 6.876716 6.481974 1.444327 5.117993 5.463573 7.551774 6.493999 8.881265 7.409689 7.854043 4.259533 6.071301 2.867399 5.084195 2.422072 4.856838 3.692474 0.000000 7.015099 5.076268 6.807203 6.883059 2.416631 5.122494 5.090539 6.998305 6.146464 8.374710 6.587352 7.360960 4.458945 6.229231 3.180344 5.387026 3.055242 5.328362 4.308322 1.460017 0.000000 7.405254 5.889441 6.988886 7.421162 3.483204 5.435077 5.092604 6.755256 6.118914 8.138899 6.098338 7.162562 4.955774 6.609190 3.860703 5.905493 3.925039 5.964362 5.082587 2.662559 1.202552 0.000000 6.996665 11.103631 3.968326 6.180214 9.844649 5.434902 4.445868 2.163135 3.413025 1.092694 2.752071 2.763839 6.750520 5.246086 7.557989 7.447862 8.870578 8.776510 9.398114 9.684162 9.076374 8.735086 0.000000 5.390944 9.756117 3.299804 5.248299 8.858492 4.345497 3.492059 2.187143 2.726511 1.093147 2.771418 3.489342 5.541858 4.298576 6.532201 6.012814 7.758851 7.324257 8.085353 8.934288 8.409946 8.157019 1.773952 0.000000 5.891475 10.326700 2.676252 4.691965 9.234720 4.492025 3.907354 2.191052 2.727674 1.092169 3.485242 2.770547 5.865775 3.947742 6.829432 6.477884 8.158796 7.861461 8.591384 9.207187 8.857630 8.750518 1.771871 1.775247 0.000000 5.874593 8.884531 4.058581 5.982031 7.590632 4.162931 2.816858 2.185046 2.748134 2.771442 1.092348 3.488113 5.073776 4.788617 5.610834 5.823502 6.739819 6.923747 7.311822 7.457790 6.608351 6.091008 3.099360 2.568735 3.782325 0.000000 6.607225 8.874703 4.060629 5.977164 7.050223 4.167925 2.818816 2.185124 2.749298 3.488137 1.092353 2.770865 5.076418 4.789128 5.242003 6.155897 6.425438 7.198678 7.302858 6.601687 5.700888 5.161223 3.757722 3.781107 4.341660 1.773820 0.000000 7.361415 10.349219 4.595426 6.790185 8.729357 5.280157 3.935848 2.151716 3.418177 2.749474 1.092376 2.750130 6.366621 5.634529 6.778791 7.288335 7.998202 8.440961 8.742273 8.353142 7.457747 6.873268 2.523729 3.105144 3.750833 1.770832 1.770796 0.000000 7.169745 9.731308 3.304142 5.232286 7.685630 4.354609 3.493763 2.187398 2.727714 3.489440 2.771807 1.093138 5.545012 4.297550 5.730785 6.772087 7.073279 7.943633 8.062629 7.094444 6.585074 6.396177 3.768829 4.340312 3.777959 3.781117 2.568532 3.106540 0.000000 6.921725 10.313707 2.680236 4.682338 8.592922 4.498047 3.908872 2.191250 2.728968 2.770348 3.485316 1.092124 5.868362 3.947986 6.391373 6.906885 7.783033 8.209688 8.579601 8.208185 7.893829 7.839045 3.108727 3.777918 2.562314 4.341741 3.782139 3.751126 1.775291 0.000000 7.878230 11.090590 3.970642 6.172501 9.247851 5.439091 4.446385 2.163002 3.413471 2.763888 2.751576 1.092721 6.751886 5.245731 7.166012 7.820877 8.527283 9.087044 9.386420 8.744616 8.143231 7.826370 2.547426 3.768646 3.109487 3.757598 3.097845 2.523891 1.773868 1.771710 0.000000 4.871483 4.894878 4.306375 4.161353 2.736889 2.599697 3.004794 5.167143 3.977038 6.414894 5.301782 5.581224 2.127528 3.559123 1.080393 3.382823 2.161405 3.869732 3.396324 2.580312 2.724318 3.359344 7.286785 6.493029 6.666033 5.388547 4.694335 6.326325 5.000317 5.858051 6.559300 0.000000 2.855782 2.839201 6.491466 5.281461 4.502262 4.595066 5.557762 7.926675 6.551396 8.400540 8.173794 8.967877 3.393656 5.293929 3.871373 2.150801 3.413275 1.081494 2.143712 5.804119 6.294237 6.908387 9.435927 7.885431 8.484029 7.652202 8.092241 9.236270 8.892938 9.053909 9.947630 4.951225 0.000000 6.718725 4.906787 6.299089 5.852667 2.093009 4.745766 5.173429 7.133405 6.058658 8.481895 7.171962 7.274280 4.072759 5.515333 2.735388 5.056951 2.689515 5.038866 4.030884 1.093584 2.116602 3.224684 9.291952 8.643849 8.713810 7.351213 6.380837 8.110584 6.486479 7.528054 8.196209 2.206964 6.040616 0.000000 7.769259 4.634414 7.920798 7.435461 2.011424 6.187200 6.549592 8.595624 7.563196 9.948356 8.422743 8.830082 5.291234 7.097465 3.905322 6.026020 3.262805 5.641321 4.366723 1.090113 2.102694 3.205316 10.734607 10.017345 10.270860 8.487669 7.572036 9.336162 8.020176 9.178054 9.699570 3.646952 6.509516 1.766368 0.000000 7.887635 6.708702 7.311413 8.018191 4.486869 5.904467 5.324351 6.712525 6.287521 8.072737 5.837827 7.151128 5.577448 7.099281 4.643358 6.516430 4.816831 6.659120 5.889745 3.729385 2.269378 1.066827 8.560941 8.074635 8.790766 5.802075 4.882360 6.496433 6.413576 7.942033 7.691193 4.137759 7.570665 4.250702 4.229960 0.000000 C15H14Cl2N2O3 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 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0901,-3.1194,-.7751;4.9451,-.7494,-.4616;-2.9619,-.7371,1.0734;-1.3348,-1.9432,2.1534;3.4792,1.5401,.5641;-.9297,-.4904,.3602;-1.7296,.3461,-.421;-4.2017,.7922,-.4179;-2.9185,.1665,.0324;-5.1576,-.3314,-.8736;-3.9249,1.7561,-1.5805;-4.8159,1.5578,.774;.4737,-.5722,.1707;-1.6622,-1.1563,1.2911;1.2561,.5381,.4801;1.0635,-1.7304,-.3345;2.6356,.5093,.2873;2.4415,-1.7828,-.5159;3.2127,-.6715,-.2122;2.9356,2.7991,1.0174;2.2319,3.5201,-.0393;1.6582,4.1167,-.9117;-6.1002,.1134,-1.2016;-4.73,-.8928,-1.7084;-5.37,-1.0261,-.058;-3.4872,1.2347,-2.4349;-3.2488,2.5597,-1.2798;-4.8693,2.2034,-1.8987;-4.1437,2.3481,1.1184;-5.0248,.8876,1.6106;-5.7558,2.0161,.4569;.7626,1.4152,.8731;2.9086,-2.6776,-.9041;2.2903,2.6439,1.8865;3.8085,3.365,1.3433;1.1476,4.6438,-1.6861; 0.3528558 0.1481908 0.1169026 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 NBasis= 1000 RedAO= T EigKep= 1.25D-06 NBF= 1000 NBsUse= 996 1.00D-06 EigRej= 6.79D-07 NBFU= 996 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= 1110 1110 1110 1110 1110 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1835.86661393270 -1835.90180864402 -0.035194711321 -1835.93717084992 -0.035362205897 -1835.93759154536 -0.000420695443 -1835.93764472491 -0.000053179551 -1835.93764787774 -0.000003152823 -1835.93764851283 -0.000000635088 -1835.93764853522 -0.000000022394 -1835.93764854118 -0.000000005955 -1835.93764854122 -0.000000000044 -1835.93764854134 -0.000000000120 -1835.93764854133 0.000000000006 -1835.93764854 12 1.829588003051e+03 -8.427233155946e+03 2.708753076964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322038712 LenY= 11320756156 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. PT12852S 2023-03-21T19:13:42.000 -101.56831 -101.56709 -19.21435 -19.18066 -19.12896 -14.41259 -14.36657 -10.34747 -10.28456 -10.26752 -10.25740 -10.25567 -10.25542 -10.25022 -10.20725 -10.20644 -10.20275 -10.18863 -10.18020 -10.15899 -10.15891 -10.15681 -9.48303 -9.48171 -7.24704 -7.24570 -7.23819 -7.23782 -7.23700 -7.23642 -1.17530 -1.09164 -1.06268 -1.02896 -0.92465 -0.89309 -0.87722 -0.84469 -0.82102 -0.79960 -0.76962 -0.75565 -0.71710 -0.69466 -0.68979 -0.67724 -0.66909 -0.64344 -0.61261 -0.59023 -0.56641 -0.54997 -0.53935 -0.51918 -0.51550 -0.50253 -0.49948 -0.48667 -0.47377 -0.47001 -0.45755 -0.45065 -0.44423 -0.43622 -0.43482 -0.42465 -0.41416 -0.40354 -0.39493 -0.38801 -0.38018 -0.37510 -0.37156 -0.36680 -0.36355 -0.36076 -0.35785 -0.33927 -0.33901 -0.33509 -0.32914 -0.32738 -0.31243 -0.30221 -0.29206 -0.28054 -0.26035 -0.24541 -0.05130 -0.03340 -0.01696 -0.00847 -0.00544 -0.00212 0.00903 0.01274 0.01654 0.01795 0.01851 0.02222 0.03254 0.03564 0.03914 0.04134 0.04504 0.05033 0.05311 0.05612 0.06013 0.06379 0.06560 0.06746 0.06947 0.07628 0.08039 0.08225 0.08451 0.08656 0.09156 0.09686 0.10140 0.10304 0.10580 0.10754 0.10912 0.11470 0.11597 0.11857 0.12082 0.12352 0.12784 0.12992 0.13405 0.13711 0.14011 0.14301 0.14607 0.15065 0.15282 0.15945 0.16191 0.16601 0.16758 0.16984 0.17582 0.17858 0.18059 0.18345 0.18530 0.18967 0.19118 0.19487 0.19741 0.19839 0.19974 0.20219 0.20551 0.20741 0.20848 0.21001 0.21467 0.21840 0.22225 0.22280 0.22706 0.22999 0.23361 0.23681 0.23856 0.23967 0.24397 0.24591 0.24670 0.25050 0.25308 0.25609 0.25921 0.26112 0.26815 0.26916 0.27423 0.27644 0.28031 0.28168 0.28281 0.28822 0.29012 0.29358 0.29521 0.30182 0.30475 0.30957 0.31034 0.31482 0.31603 0.32379 0.32515 0.33022 0.33363 0.33516 0.33982 0.34203 0.34560 0.35344 0.35404 0.35627 0.35796 0.36007 0.36375 0.36649 0.37016 0.37228 0.37508 0.38034 0.38496 0.38864 0.39434 0.40140 0.40276 0.40627 0.40914 0.41292 0.41668 0.41976 0.42457 0.42994 0.43033 0.43527 0.43878 0.44058 0.44325 0.45113 0.45466 0.46263 0.46906 0.47303 0.47483 0.47694 0.48153 0.48386 0.48575 0.48911 0.49159 0.49734 0.49953 0.50792 0.51355 0.51748 0.52043 0.52718 0.52806 0.53314 0.53965 0.54247 0.54596 0.55040 0.55264 0.55565 0.56557 0.56701 0.57192 0.57496 0.57923 0.58290 0.58542 0.58863 0.59173 0.59237 0.59826 0.60117 0.60608 0.60659 0.61379 0.61527 0.61774 0.62296 0.62506 0.63070 0.63440 0.63791 0.64378 0.65037 0.65379 0.65838 0.66295 0.66499 0.67832 0.68573 0.68941 0.69095 0.69568 0.70215 0.70315 0.71093 0.71414 0.71979 0.72297 0.72960 0.73072 0.74087 0.74364 0.74648 0.74824 0.75313 0.75698 0.76670 0.77024 0.77825 0.78399 0.79110 0.79503 0.79706 0.80121 0.80364 0.80910 0.81296 0.81772 0.82072 0.82734 0.83701 0.83882 0.84529 0.84703 0.85358 0.85436 0.86001 0.86111 0.86932 0.87116 0.87488 0.88409 0.88747 0.89853 0.90391 0.91281 0.91842 0.92150 0.92750 0.93450 0.94818 0.95352 0.96097 0.96795 0.97792 0.98366 0.98690 0.99451 1.00081 1.01306 1.01440 1.01915 1.02288 1.02834 1.03303 1.03830 1.03962 1.04551 1.05520 1.05956 1.06783 1.07160 1.07614 1.08397 1.08776 1.08958 1.09877 1.10166 1.10873 1.10993 1.12217 1.12572 1.13253 1.13793 1.14441 1.14496 1.15037 1.15651 1.16234 1.16529 1.17382 1.17716 1.18266 1.18778 1.19072 1.19377 1.20027 1.20130 1.20394 1.20932 1.21254 1.21410 1.21973 1.22246 1.23273 1.23367 1.24669 1.24894 1.25336 1.25743 1.26113 1.26742 1.27336 1.27716 1.28478 1.28816 1.29976 1.30044 1.30149 1.30481 1.31217 1.31523 1.32072 1.32749 1.32829 1.33670 1.34194 1.35037 1.35391 1.36260 1.37028 1.37724 1.38325 1.38901 1.39269 1.39960 1.40925 1.41195 1.41529 1.42509 1.43170 1.43355 1.44014 1.44360 1.45020 1.45953 1.46505 1.46881 1.47058 1.47413 1.48608 1.49313 1.49824 1.50558 1.50756 1.51291 1.51954 1.52459 1.53418 1.54253 1.55058 1.55525 1.55858 1.56290 1.56526 1.57571 1.58023 1.58395 1.59374 1.59855 1.60427 1.60957 1.61281 1.62128 1.62475 1.62941 1.63406 1.64444 1.64747 1.65812 1.66285 1.67103 1.68649 1.69706 1.70414 1.71230 1.72747 1.73699 1.75147 1.75519 1.76085 1.77762 1.78452 1.78939 1.79131 1.80579 1.81285 1.82224 1.83120 1.83709 1.84301 1.85441 1.86171 1.87228 1.88022 1.89299 1.90164 1.90563 1.91171 1.92650 1.93668 1.94376 1.95447 1.96700 1.97306 1.97991 1.99184 2.01119 2.01296 2.02086 2.03166 2.03570 2.04068 2.06252 2.06970 2.07727 2.07921 2.08932 2.10402 2.10746 2.11587 2.12207 2.12310 2.13554 2.14055 2.14514 2.14998 2.17035 2.17271 2.18386 2.19321 2.20010 2.20470 2.20732 2.21881 2.23122 2.23719 2.24360 2.26158 2.27020 2.28518 2.29272 2.30213 2.30868 2.32086 2.33838 2.33924 2.34795 2.35635 2.36979 2.38338 2.39319 2.40344 2.41244 2.42307 2.43285 2.43401 2.44156 2.44755 2.45911 2.45996 2.46798 2.49723 2.50620 2.54240 2.54718 2.55706 2.59007 2.59842 2.61825 2.62344 2.62950 2.64277 2.65614 2.66085 2.66815 2.67910 2.68617 2.71493 2.72301 2.75109 2.75452 2.76774 2.78633 2.79145 2.80209 2.81075 2.81681 2.82580 2.82762 2.83766 2.84160 2.84884 2.85610 2.86081 2.87222 2.87549 2.87940 2.88146 2.88987 2.89729 2.90446 2.91016 2.92292 2.93553 2.93914 2.95192 2.95232 2.95844 2.96101 2.96374 2.96856 2.97630 2.97955 2.98642 3.00072 3.00346 3.00461 3.01705 3.04046 3.04173 3.05119 3.06438 3.07665 3.07881 3.08788 3.09376 3.09949 3.10431 3.11263 3.12674 3.13323 3.14056 3.14507 3.14757 3.15174 3.16460 3.16779 3.17307 3.18030 3.18737 3.19146 3.19345 3.20879 3.22184 3.22956 3.23753 3.23940 3.25236 3.25816 3.26330 3.26831 3.27369 3.28039 3.28487 3.29313 3.29699 3.30822 3.31957 3.33158 3.34373 3.36473 3.37450 3.38024 3.38513 3.40178 3.41432 3.42829 3.44093 3.44741 3.45807 3.46426 3.48312 3.48964 3.50025 3.51583 3.52205 3.53674 3.54308 3.54673 3.56428 3.57558 3.59124 3.59531 3.60059 3.60889 3.61223 3.63513 3.65345 3.65737 3.66685 3.68210 3.68623 3.69560 3.70136 3.71034 3.72528 3.74397 3.77920 3.79177 3.81096 3.81194 3.82973 3.83705 3.85221 3.85626 3.85813 3.86675 3.88689 3.89863 3.90026 3.91755 3.92621 3.93368 3.94056 3.94635 3.96196 3.96566 3.97807 3.99184 4.00202 4.01994 4.03516 4.04150 4.05500 4.06086 4.06888 4.09503 4.10157 4.11879 4.13175 4.16657 4.17934 4.19504 4.21126 4.21868 4.22340 4.24601 4.26187 4.28093 4.28796 4.30668 4.31755 4.32183 4.32782 4.34465 4.34783 4.35009 4.35286 4.36714 4.37151 4.37618 4.38269 4.38323 4.38819 4.39998 4.40608 4.41701 4.43538 4.45473 4.45829 4.47816 4.48859 4.49721 4.51637 4.52592 4.53203 4.54260 4.55511 4.56068 4.56385 4.56966 4.58668 4.59422 4.60648 4.61812 4.63321 4.64910 4.66023 4.67485 4.69946 4.72916 4.75071 4.75308 4.76040 4.76923 4.78267 4.80912 4.82649 4.84589 4.85149 4.88686 4.91111 4.94528 4.99157 5.04196 5.05610 5.07353 5.10036 5.10871 5.13357 5.13888 5.15353 5.17368 5.20010 5.20521 5.23049 5.25230 5.25747 5.27282 5.27656 5.29217 5.30218 5.32352 5.33050 5.36089 5.37646 5.39395 5.40478 5.43271 5.46197 5.46652 5.47597 5.49578 5.51853 5.53255 5.56815 5.57423 5.59335 5.64176 5.64433 5.69900 5.71258 5.74155 5.76211 5.80094 5.80529 5.81753 5.82006 5.83310 5.84833 5.84961 5.86448 5.89683 5.90082 5.90902 5.93075 5.95381 5.96500 5.97531 5.98073 6.01768 6.04659 6.08140 6.29067 6.29724 6.32585 6.37379 6.40289 6.47456 6.53661 6.62350 6.68641 6.77039 6.81551 6.94538 7.00198 7.02278 7.11122 7.12323 7.12516 7.13475 7.15021 7.16894 7.18809 7.20857 7.23873 7.26130 7.26487 7.28635 7.29364 7.29801 7.30659 7.31839 7.32819 7.32975 7.34068 7.34481 7.35918 7.37336 7.37662 7.40515 7.41215 7.41608 7.43867 7.46555 7.48346 7.50458 7.53750 7.58957 7.59578 7.61682 7.62541 7.63220 7.64755 7.66406 7.67134 7.69135 7.74280 7.78601 7.81986 7.84362 7.87418 7.91053 7.93431 7.94247 7.95240 7.96327 7.98883 7.99499 8.00276 8.01089 8.11583 8.13155 8.16041 8.20002 8.25987 8.26776 8.28894 8.33217 8.35623 8.36657 8.39782 8.45274 8.46316 8.48323 8.52646 8.62849 8.69214 8.70320 8.75952 9.35036 10.05804 10.08793 10.20445 10.49029 10.54674 10.64846 10.72043 10.77390 11.00719 11.07713 11.41938 12.03606 14.37476 14.39885 14.40500 14.42444 14.49238 14.51698 14.53194 14.55476 14.68598 14.74245 14.98316 15.03422 15.06973 15.11826 15.27792 23.97326 24.01761 24.31161 24.38493 24.42540 24.54155 24.64959 24.92421 24.94547 25.05384 25.19841 25.31742 25.40333 25.75881 26.06157 26.19165 26.91117 27.02541 27.28729 28.32970 28.51228 36.17717 36.31749 50.23735 50.26107 50.49222 216.06330 216.10395 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 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.513468 -0.391266 -0.671214 -0.870573 -0.704031 -0.055844 -0.936649 -0.330737 1.109740 -0.404285 -0.378200 -0.380179 -0.065115 1.283246 -0.360942 0.891077 -0.428643 -0.268261 1.250396 -0.285675 0.378262 -0.360913 0.163099 0.163441 0.166965 0.163208 0.166525 0.154974 0.162458 0.167539 0.162387 0.180415 0.172549 0.220310 0.186114 0.263289 -0.00000 -2.8610 6.6217 -1.8351 7.4431 -130.0501 -138.5804 -147.5563 -6.9153 11.7395 12.5594 8.6788 0.1486 -8.8274 -6.9153 11.7395 12.5594 -143.9948 36.4986 -13.4415 25.2528 25.5743 -4.0346 18.7558 36.2123 -24.9151 9.2706 -7868.6200 -3037.4531 -870.6431 -104.1846 123.9166 -2.8552 -6.9556 35.2157 55.4964 -1806.6319 -1501.8794 -631.3774 86.8178 65.8046 3.1583 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-03-21T00:00:00.000 0 Single Point oxadiargyl CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.9376485 RMSD=5.149e-09 Dipole=0.8628573,2.11335,1.8342571 Quadrupole=6.0466859,6.4307218,-12.4774076,0.6535814,10.5995345,-1.6073345 PG=C01 [X(C15H14Cl2N2O3)] 0 0.3801716432 -3.0147242434 -0.6125096949 0 -4.7139068428 -1.3410360025 0.1187601504 0 3.0730347978 0.2820069636 -1.1487079595 0 1.5439158221 -0.4898592744 -2.6767039556 0 -3.5516563624 1.3185578189 0.2554438358 0 1.0576355052 -0.0572507356 -0.4258566138 0 1.7931225416 0.4253406641 0.658644551 0 4.1992326193 1.1099431992 0.8874693667 0 2.9745452568 0.6088160639 0.187488971 0 5.2906482277 0.0214406723 0.7982156603 0 3.8674317483 1.4082331113 2.35654685 0 4.675492131 2.3956344093 0.1772697514 0 -0.3192018955 -0.3784380094 -0.3108131039 0 1.8190693725 -0.1427874274 -1.5480960464 0 -1.2306800665 0.6526269327 -0.0950022349 0 -0.7570215205 -1.7000432892 -0.3902812142 0 -2.5894484061 0.3796194 0.0472140125 0 -2.1122104384 -1.9886310076 -0.2689006369 0 -3.0123865081 -0.9579639982 -0.0474047822 0 -3.1686758652 2.7006762666 0.4261904803 0 -2.5045425197 2.945814201 1.703094877 0 -1.9635183667 3.1485706741 2.7577583121 0 6.1917564059 0.3777272025 1.3032346769 0 4.9623272583 -0.9009650631 1.2843682121 0 5.5434989358 -0.2020477119 -0.2405104365 0 3.5256369134 0.5113204873 2.8780338683 0 3.0955104886 2.1762883609 2.442935062 0 4.7696681645 1.7713416134 2.853947854 0 3.9070520797 3.1719946286 0.2186762354 0 4.9213396711 2.2027643227 -0.8691977807 0 5.5720352029 2.7683644084 0.678590407 0 -0.8531090721 1.6635851945 -0.0434918313 0 -2.4618253426 -3.0100917598 -0.3322859631 0 -2.5471748682 3.0294027304 -0.4114259574 0 -4.1111479094 3.2465612559 0.3803362378 0 -1.4818318821 3.3265258921 3.6928678377