Gaussian 16 GINC-BELVIS10 APULGAR Optimization dimoxystrobin CONF7 octanol EM64L-G16RevC.01 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 87 87 660 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H22N2O3)] C1[X(C19H22N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 304.21489999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3657,.2033,-1.126;-3.0268,-1.4504,.1272;.084,1.1063,2.243;-1.926,-1.3209,.8955;.5266,-1.0945,1.9607;-1.2845,1.8428,-.5947;.1612,1.5864,-.9118;-2.0135,1.0618,.3111;1.6186,-.3071,-1.0609;1.7206,-1.6845,-1.3172;2.7464,.4423,-.7554;-1.8935,2.9555,-1.1651;4.0029,-.1606,-.6561;-3.3203,1.4241,.6313;2.9759,-2.2625,-1.2214;-1.4388,-.1473,.9432;4.107,-1.5227,-.8876;-3.1915,3.3134,-.8361;-3.9066,2.547,.0705;.5117,-2.4949,-1.6759;5.1999,.6729,-.306;-.2022,.0074,1.7827;1.7682,-1.1119,2.6923;-3.5372,-2.7704,.2192;.4606,2.155,-1.7983;.7659,1.9514,-.0771;2.679,1.5098,-.5873;-1.3377,3.5543,-1.8766;-3.8812,.8338,1.3442;3.0757,-3.3252,-1.4108;5.0694,-2.0148,-.816;-3.6413,4.1872,-1.2893;-4.9189,2.8177,.3406;.7921,-3.5255,-1.891;-.2217,-2.5183,-.8681;.0006,-2.1024,-2.5571;6.098,.0635,-.2108;5.3943,1.4317,-1.0666;5.0553,1.2005,.6386;.1999,-1.9535,1.5473;2.4189,-1.8746,2.2692;1.6179,-1.335,3.751;2.274,-.152,2.613;-2.8025,-3.5115,-.1026;-4.3953,-2.8077,-.4491;-3.8665,-3.0048,1.2337; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605247/Gau-27030.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605247/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 dimoxystrobin CONF7 octanol 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 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 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 -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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4144 1.3544 1.3486 1.4182 1.2253 1.2716 1.333 1.4412 1.0078 1.502 1.4007 1.3907 1.0949 1.0934 1.3934 1.4804 1.4048 1.3881 1.3853 1.499 1.3972 1.0827 1.3861 1.0834 1.3855 1.5001 1.3853 1.0823 1.3921 1.084 1.5027 1.0833 1.386 1.0822 1.0821 1.0895 1.0914 1.0917 1.0895 1.0918 1.0915 1.0881 1.0924 1.0879 1.092 1.0883 1.092 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 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 119.668 110.2558 115.0049 123.2872 118.1948 118.5075 122.833 118.1319 118.9075 109.7612 110.2219 111.2233 110.2091 108.3113 107.0631 119.4555 121.9699 118.5745 115.3334 123.966 120.6988 117.5377 121.0146 121.4473 120.8823 121.0557 118.062 121.2913 119.1361 119.5719 118.6821 119.6292 121.6886 120.9738 119.7149 119.2984 122.0759 118.7141 119.2098 126.0925 115.5425 118.2902 120.0959 120.1514 119.7515 119.7089 119.8923 120.3987 119.6514 119.8493 120.4991 110.556 112.1083 112.1052 107.3926 107.5337 106.8912 111.5559 111.4471 111.3969 107.6261 107.6989 106.8851 124.2931 119.6299 116.0727 109.0482 112.0783 110.6628 108.4206 108.185 108.3443 111.7329 106.0086 111.6256 109.0407 109.3296 108.9967 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 -161.8709 76.561 -42.0266 -178.6493 1.8403 -175.9706 -59.3511 -178.0194 63.4238 3.9271 -179.2893 -1.8016 177.4427 179.4012 -1.3546 -148.7146 91.2328 -29.8282 30.0791 -89.9735 148.9654 45.3904 166.9662 -76.2149 -138.7646 -17.1888 99.6302 175.0559 -5.0762 -0.7584 179.1094 -174.892 4.8249 1.1201 -179.163 -0.2205 -178.9041 179.9071 1.2235 -123.453 59.8428 56.4161 -120.2882 -178.0142 1.7677 1.5135 -178.7045 177.5536 -2.4464 -1.9318 178.0682 -0.1351 179.7207 -179.916 -0.0602 176.912 -63.292 56.9391 -3.3146 116.4813 -123.2875 0.9105 -179.1646 -179.0895 0.8353 -0.4889 179.6403 179.7954 -0.0754 0.4641 -179.9427 -179.4591 0.1341 176.896 -62.7737 56.5073 -3.1815 117.1489 -123.5702 0.8612 -179.3131 179.5502 -0.6241 -0.8555 179.5497 179.2894 -0.3054 -156.2933 24.425 20.7554 -158.5263 -0.5074 179.668 179.3627 -0.4618 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|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 684 A 660 A 1040 684 2145.2666314585 46 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= 660 RedAO= T EigKep= 1.28D-06 NBF= 660 NBsUse= 654 1.00D-06 EigRej= 9.56D-07 NBFU= 654 Berny optimization. local minimum Step number 32 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00072 0.00152 0.00206 0.00631 0.01042 0.01304 0.01444 0.01565 0.01645 0.01733 0.01767 0.01991 0.02083 0.02132 0.02160 0.02202 0.02222 0.02225 0.02241 0.02244 0.02251 0.02254 0.02272 0.02277 0.02283 0.02307 0.02408 0.02755 0.03607 0.04251 0.05251 0.06051 0.07121 0.07181 0.07200 0.07242 0.07469 0.07695 0.07805 0.10217 0.10784 0.11508 0.11543 0.14187 0.15492 0.15824 0.15970 0.15986 0.15993 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16006 0.16008 0.16011 0.16027 0.16074 0.16139 0.16221 0.16553 0.17061 0.21989 0.22150 0.22412 0.22601 0.22820 0.23485 0.24152 0.24564 0.24746 0.24981 0.25000 0.25036 0.25326 0.25386 0.26376 0.27106 0.32015 0.32290 0.32490 0.32677 0.33106 0.34178 0.34282 0.34534 0.34574 0.34584 0.34598 0.34607 0.34665 0.34709 0.34868 0.34886 0.35004 0.35042 0.35131 0.35502 0.35521 0.35599 0.35616 0.35659 0.35734 0.35762 0.36473 0.37980 0.39659 0.40634 0.42481 0.42946 0.43294 0.43647 0.44195 0.45250 0.46638 0.46759 0.47234 0.47514 0.47582 0.47802 0.48314 0.48722 0.50203 0.54345 0.60429 0.62676 0.81638 0.93056 1.22234 -4.61886455e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.71648 2.59098 2.61803 2.71385 2.33777 2.42260 2.53134 2.74943 1.90764 2.84759 2.66309 2.63827 2.06661 2.06858 2.64383 2.80916 2.66470 2.63255 2.62953 2.84503 2.65216 2.04604 2.63363 2.05015 2.63262 2.85080 2.63056 2.04665 2.64407 2.05195 2.86036 2.05041 2.63235 2.04918 2.04891 2.06369 2.06614 2.06891 2.06414 2.06903 2.06997 2.05798 2.06624 2.06464 2.06620 2.06036 2.06638 2.07927 1.91395 1.99154 2.13457 2.06293 2.07880 2.12678 2.08020 2.07585 1.89667 1.91741 1.91599 1.93058 1.91565 1.88761 2.08771 2.11938 2.07608 2.00725 2.16153 2.11438 2.04881 2.09925 2.13508 2.10574 2.10413 2.07331 2.11417 2.07819 2.09082 2.06966 2.08863 2.12487 2.10762 2.08123 2.09428 2.12756 2.07164 2.08398 2.21138 2.00336 2.06791 2.10005 2.09320 2.08993 2.09070 2.09255 2.09992 2.09012 2.09152 2.10154 1.93360 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0.00015 0.00013 0.00035 0.00035 0.00034 0.00006 0.00005 0.00007 0.00007 0.00006 0.00008 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 0.00002 0.00008 0.00009 0.00006 0.00008 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00013 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00007 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 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-0.00002 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00006 0.00005 -0.00002 -0.00004 -0.00005 -0.00007 -0.00002 -0.00000 -0.00001 0.00001 -0.00043 -0.00043 -0.00045 -0.00044 -0.00044 -0.00047 0.00001 0.00007 0.00003 0.00008 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00077 0.00079 0.00079 0.00082 0.00085 0.00085 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00004 -0.00002 -0.00031 -0.00028 -0.00030 -0.00027 0.00000 0.00000 0.00001 0.00001 2.71651 2.59100 2.61805 2.71388 2.33777 2.42260 2.53134 2.74943 1.90764 2.84760 2.66308 2.63827 2.06660 2.06857 2.64384 2.80914 2.66469 2.63255 2.62953 2.84502 2.65215 2.04604 2.63362 2.05015 2.63262 2.85080 2.63055 2.04664 2.64407 2.05195 2.86037 2.05041 2.63235 2.04918 2.04891 2.06369 2.06615 2.06890 2.06414 2.06902 2.06997 2.05798 2.06623 2.06464 2.06620 2.06035 2.06637 2.07927 1.91392 1.99156 2.13457 2.06292 2.07883 2.12677 2.08021 2.07586 1.89666 1.91739 1.91599 1.93060 1.91563 1.88764 2.08770 2.11941 2.07605 2.00725 2.16151 2.11439 2.04880 2.09926 2.13507 2.10573 2.10412 2.07332 2.11418 2.07819 2.09082 2.06966 2.08864 2.12487 2.10763 2.08124 2.09427 2.12757 2.07164 2.08398 2.21138 2.00334 2.06794 2.10005 2.09320 2.08993 2.09070 2.09255 2.09992 2.09011 2.09151 2.10155 1.93360 1.94432 1.94278 1.89240 1.89070 1.85728 1.94490 1.94052 1.93720 1.88542 1.88395 1.86887 2.15808 2.09799 2.02680 1.89183 1.93902 1.92845 1.90671 1.90306 1.89443 1.93218 1.83603 1.93127 1.91885 1.92399 1.91982 -2.86793 1.30089 -0.77274 3.01237 -0.12073 3.13105 -1.05509 -3.12712 1.08336 0.05838 -3.11925 -0.03659 3.07814 -3.05123 0.06350 -2.97727 1.21080 -0.89295 0.03627 -2.05886 2.12058 0.92217 3.02840 -1.17325 -2.24830 -0.14208 1.93946 3.10610 -0.02869 -0.00668 -3.14147 -3.09555 0.04494 0.01801 -3.12468 -0.01042 -3.14101 3.12454 -0.00604 -2.19251 0.98631 0.95584 -2.14853 -3.11693 0.01450 0.01642 -3.13534 3.11230 -0.02569 -0.02029 3.12490 -0.00225 3.13653 -3.13346 0.00532 3.13803 -1.03695 1.03301 -0.01424 2.09397 -2.11926 0.00935 -3.12463 -3.13578 0.01342 -0.01219 3.13596 3.13051 -0.00452 0.00468 -3.14031 3.13850 -0.00649 -3.09458 -0.99012 1.08826 0.05486 2.15932 -2.04547 0.01641 -3.13021 -3.13627 0.00029 -0.00825 3.13673 3.13617 -0.00203 -2.52808 0.63938 0.58064 -2.53508 -0.00515 3.14151 3.12986 -0.00667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001425 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.941615e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4375 1.3711 1.3854 1.4361 1.2371 1.282 1.3395 1.4549 1.0095 1.5069 1.4092 1.3961 1.0936 1.0946 1.3991 1.4865 1.4101 1.3931 1.3915 1.5055 1.4035 1.0827 1.3937 1.0849 1.3931 1.5086 1.392 1.083 1.3992 1.0858 1.5136 1.085 1.393 1.0844 1.0842 1.0921 1.0934 1.0948 1.0923 1.0949 1.0954 1.089 1.0934 1.0926 1.0934 1.0903 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 119.1334 109.661 114.1067 122.3021 118.1974 119.1063 121.8555 119.1867 118.9375 108.6712 109.8593 109.7782 110.6143 109.7587 108.1519 119.6172 121.4314 118.9504 115.0067 123.8463 121.1452 117.3881 120.2782 122.3311 120.6499 120.5579 118.7919 121.1332 119.0717 119.795 118.5827 119.6697 121.7461 120.7578 119.246 119.9932 121.9005 118.6962 119.4032 126.7029 114.7839 118.4824 120.324 119.9318 119.7439 119.7882 119.8945 120.3163 119.7548 119.8351 120.4095 110.7872 111.4016 111.3129 108.4262 108.3283 106.4151 111.4347 111.1831 110.9943 108.0257 107.9433 107.0784 123.6491 120.2068 116.1263 108.3936 111.0975 110.4927 109.2463 109.0373 108.5423 110.7062 105.1977 110.6538 109.9417 110.2359 109.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 -164.3324 74.5239 -44.2845 172.5968 -6.9142 179.3996 -60.4425 -179.1614 62.0815 3.3428 -178.7227 -2.0973 176.3657 -174.8205 3.6425 -170.59 69.3683 -51.1674 2.0696 -117.9722 121.4922 52.8378 173.5166 -67.2221 -128.8168 -8.1379 111.1233 177.9672 -1.6426 -0.3822 -179.992 -177.363 2.5739 1.0312 -179.032 -0.5972 -179.9652 179.0223 -0.3457 -125.6229 56.5107 54.7649 -123.1016 -178.5882 0.8302 0.9373 -179.6443 178.3226 -1.47 -1.1596 179.0478 -0.1278 179.7098 -179.5333 0.3042 179.8206 -59.3882 59.2133 -0.7906 120.0006 -121.3979 0.535 -179.0322 -179.6688 0.764 -0.6979 179.6786 179.3657 -0.2577 0.2669 -179.9268 179.8247 -0.3691 -177.3508 -56.7754 62.3074 3.0962 123.6715 -117.2457 0.9403 -179.3482 -179.6964 0.0151 -0.4719 179.7215 179.6916 -0.115 -144.8305 36.65 33.2855 -145.2341 -0.295 179.9951 179.3268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520525451 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3657,.2033,-1.126;-3.0268,-1.4504,.1272;.084,1.1063,2.243;-1.926,-1.3209,.8956;.5266,-1.0945,1.9607;-1.2845,1.8428,-.5947;.1612,1.5864,-.9118;-2.0135,1.0618,.3112;1.6186,-.3071,-1.0609;1.7206,-1.6845,-1.3172;2.7464,.4423,-.7554;-1.8935,2.9555,-1.1651;4.0029,-.1607,-.6561;-3.3203,1.4241,.6313;2.9759,-2.2625,-1.2214;-1.4388,-.1473,.9432;4.107,-1.5227,-.8876;-3.1915,3.3134,-.8361;-3.9066,2.547,.0705;.5117,-2.4949,-1.6759;5.1999,.6729,-.306;-.2022,.0074,1.7827;1.7682,-1.1119,2.6923;-3.5372,-2.7704,.2192;.4606,2.155,-1.7983;.7659,1.9514,-.0771;2.679,1.5098,-.5873;-1.3377,3.5543,-1.8766;-3.8812,.8338,1.3442;3.0757,-3.3252,-1.4108;5.0694,-2.0148,-.816;-3.6413,4.1872,-1.2893;-4.9189,2.8177,.3406;.7921,-3.5255,-1.891;-.2217,-2.5182,-.8681;.0006,-2.1024,-2.5571;6.0981,.0635,-.2108;5.3943,1.4317,-1.0666;5.0553,1.2005,.6386;.1999,-1.9535,1.5473;2.4189,-1.8746,2.2692;1.6179,-1.335,3.751;2.274,-.152,2.613;-2.8025,-3.5115,-.1026;-4.3953,-2.8077,-.4492;-3.8665,-3.0048,1.2337; 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4.778368 6.188183 2.385751 1.385296 2.754298 7.137339 2.406694 7.527635 0.000000 2.767751 2.210344 2.362213 1.271625 2.407423 2.519806 3.001033 1.480373 3.659182 4.177847 4.555106 3.778654 5.671844 2.471075 5.352494 0.000000 4.127106 7.205901 5.735524 6.294210 4.595110 6.362421 5.023602 6.751034 2.774838 2.430099 2.393756 7.492443 1.385522 8.133549 1.392146 5.999929 0.000000 4.733990 4.863088 5.008184 5.106577 6.409108 2.420266 3.772103 2.788158 6.024604 7.024209 6.596103 1.386067 7.991298 2.395770 8.323259 4.267805 8.755500 0.000000 5.017651 4.093470 4.766581 4.423071 6.040390 2.795325 4.293503 2.418151 6.320876 7.176098 7.026667 2.397111 8.391589 1.385324 8.495220 3.756348 9.038656 1.385953 0.000000 2.757610 4.106473 5.339468 3.732760 3.897045 4.817849 4.167030 4.793290 2.527915 1.499002 3.803802 5.979382 4.321717 5.946960 2.516505 4.021922 3.806907 6.939484 6.927655 0.000000 4.925708 8.507337 5.732167 7.496536 5.486474 6.595434 5.156622 7.250193 3.788938 4.322666 2.504981 7.500993 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7.765290 4.275845 2.453560 10.233129 11.155997 2.482788 0.000000 3.830351 4.792006 6.248652 4.473698 4.562551 5.900190 5.242992 5.810760 3.425035 2.140312 4.566511 7.052879 4.812124 6.911798 2.610069 4.941928 4.000796 7.984601 7.924713 1.089512 6.290323 5.192938 5.271138 4.875134 5.690979 5.769557 5.533041 7.393269 7.163203 2.342146 4.661831 8.916509 8.822303 0.000000 2.796146 3.162154 4.786380 2.729240 3.254111 4.497031 4.122681 4.173473 2.883264 2.160902 4.193735 5.731026 4.842532 5.233670 3.227179 3.222345 4.441693 6.544414 6.333703 1.091364 6.316119 3.661379 4.314313 3.498386 4.813539 4.645263 4.971707 6.256054 5.433500 3.437841 5.315199 7.538868 7.210906 1.757546 0.000000 2.738204 4.098233 5.774387 4.030309 4.658678 4.589908 4.042281 4.721828 2.842491 2.161083 4.154643 5.577409 4.837579 5.799173 3.265260 4.259842 4.470487 6.517882 6.617202 1.091651 6.308930 4.829705 5.626799 4.546502 4.348913 4.813435 4.909347 5.852560 6.237836 3.502209 5.360126 7.377690 7.536968 1.759367 1.753598 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0.000000 5.839308 9.266865 7.056265 8.268132 6.050983 7.677025 6.200848 8.314231 4.590134 4.863702 3.430856 8.614563 2.161776 9.706889 4.042166 7.753579 2.646748 9.961772 10.453065 6.348840 1.092297 6.825414 5.326076 9.958184 6.139704 5.752742 3.757579 8.402749 10.302153 4.718487 2.405599 10.724050 11.528188 6.671605 6.890690 6.887501 0.000000 5.159192 8.953935 6.629375 8.056352 6.085898 6.716200 5.222516 7.592042 4.143131 4.847920 2.814156 7.446695 2.160618 8.949599 4.467860 7.339582 3.277464 8.824274 9.498477 6.325597 1.094882 6.538200 5.604139 9.843459 4.912772 4.843357 2.710160 7.074034 9.686464 5.368757 3.540916 9.476783 10.576252 6.882916 6.852904 6.635614 1.769754 0.000000 5.176917 8.553871 5.659591 7.459871 5.096422 6.611672 5.204110 7.237672 4.157117 4.839923 2.848097 7.534707 2.158643 8.589803 4.438652 6.752498 3.239869 8.836664 9.306181 6.315440 1.095380 5.668102 4.290487 9.412489 5.221896 4.527494 2.782178 7.373520 9.194722 5.328743 3.482925 9.600632 10.361147 6.863101 6.618802 6.859055 1.769233 1.761548 0.000000 3.135108 3.676684 3.152297 2.442622 1.009480 4.381899 3.908946 3.873847 2.995426 2.907959 3.756190 5.776734 4.329813 5.009944 3.596492 2.527976 4.247764 6.590585 6.267657 3.077404 5.538983 2.022688 2.136529 4.218504 4.881720 3.684744 4.336496 6.386729 5.099308 4.087668 5.070420 7.657719 7.156244 3.640769 2.416079 3.933402 6.139534 6.273695 5.450073 0.000000 4.561919 5.949052 3.853774 4.648614 2.074315 5.944858 5.098048 5.701016 3.850226 3.843980 3.820725 7.295302 3.755488 6.897600 3.758582 4.483760 3.715210 8.258683 8.084613 4.652097 4.499724 3.313702 1.089037 6.429533 5.880719 4.475001 4.359645 7.723424 7.035255 4.259963 4.190348 9.285383 9.005825 5.001393 4.379222 5.615434 4.872919 5.460771 4.167507 2.294875 0.000000 5.188646 5.956794 2.950558 4.571675 2.111311 5.866354 5.336577 5.418817 4.873665 5.172064 4.842231 7.154676 5.084803 6.417005 5.381699 4.242244 5.342472 7.930108 7.605481 5.802189 5.638558 2.843313 1.093407 6.559280 6.221210 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4.642289 6.433275 6.071441 7.767206 6.395691 8.679050 4.523026 7.193263 4.248096 8.412955 6.317734 5.447624 4.783493 10.108302 5.563522 7.226827 1.090293 7.175638 6.917084 8.244044 7.279686 4.077531 7.258467 9.288076 7.159029 5.744443 5.037539 3.950167 4.686739 10.768536 10.567466 10.262105 5.221495 7.464136 7.615578 7.888330 1.788130 0.000000 5.796302 2.089473 5.779870 2.594912 4.963368 5.856190 6.467984 4.629371 6.447499 6.099136 7.658708 6.818315 8.473527 4.604363 7.088141 3.796258 8.206656 6.804733 5.799012 5.026633 9.828005 4.809809 6.255644 1.093480 7.444815 6.755242 8.138752 7.778484 3.934247 7.158816 9.023591 7.757500 6.127790 5.255256 4.004854 5.299093 10.451218 10.426297 9.829529 4.451864 6.517774 6.437311 7.060243 1.793955 1.788809 0.000000 C19H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-.519,-1.0532;2.5058,2.1918,-.4115;.6883,-.713,2.6268;1.5864,1.8661,.5723;-.6526,.959,1.8734;1.7066,-1.57,-.4506;.2095,-1.7277,-.5193;2.31,-.4715,.1936;-1.7015,-.2929,-.9126;-2.1368,.9852,-1.3194;-2.5963,-1.2296,-.4002;2.5214,-2.5558,-1.0105;-3.956,-.9143,-.2532;3.7049,-.3936,.2667;-3.4888,1.2785,-1.17;1.4957,.6094,.8088;-4.3926,.3506,-.6409;3.9101,-2.4785,-.9224;4.5034,-1.3949,-.2787;-1.1541,1.9796,-1.8779;-4.9017,-1.9379,.3245;.4735,.2338,1.86;-1.7562,.6646,2.7747;2.5196,3.6144,-.6082;-.0595,-2.5761,-1.1547;-.1895,-1.9123,.4831;-2.2543,-2.2135,-.105;2.0595,-3.3944,-1.5208;4.1623,.4531,.7637;-3.8462,2.2583,-1.4721;-5.4389,.618,-.5357;4.5237,-3.2581,-1.3601;5.5828,-1.3247,-.2043;-1.6557,2.9123,-2.1446;-.3631,2.2063,-1.1579;-.6565,1.5887,-2.7713;-5.9301,-1.57,.335;-4.8802,-2.8672,-.254;-4.6238,-2.1926,1.3529;-.7758,1.662,1.1596;-2.6095,1.2759,2.4843;-1.4886,.8885,3.8109;-2.034,-.3899,2.7076;1.5353,3.9705,-.9242;3.2492,3.7864,-1.3999;2.8317,4.127,.3058; 0.3706874 0.1766609 0.1583547 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= 679 679 679 679 679 MxSgAt= 46 MxSgA2= 46. 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.45D-07 NBFU= 656 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= 679 678 678 678 679 MxSgAt= 46 MxSgA2= 46. 1 -3.01514613e-01 9.87490161e-01 -7.56279748e-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 37 38 39 40 41 42 43 44 45 46 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 -0.008397825 -0.004552657 -0.002221843 -0.013764047 0.003767164 -0.011591430 0.005968269 0.015937242 0.006942217 0.010936507 -0.009272241 0.011253311 0.002192913 -0.005155605 -0.000769124 0.002435135 0.000995708 -0.001278546 -0.000160014 0.011242646 0.000282350 0.000099462 -0.002106927 -0.000611712 0.006713210 -0.002897888 -0.000549355 -0.001676635 -0.002219765 -0.000652920 0.000857768 0.005579296 0.000746699 0.001982481 0.003090919 -0.003307025 0.001468008 0.001731094 0.000518132 -0.003741509 -0.001786148 0.003469512 0.000972417 -0.004531423 -0.000431508 0.002621311 0.009021679 0.001426616 0.003758671 -0.002905204 0.000165780 -0.001978366 0.004140419 -0.002445211 -0.004506641 0.001025691 0.001674945 -0.002505416 -0.003016959 -0.000381665 0.003302537 0.001377611 0.000953627 -0.006054394 -0.008357153 -0.004310891 0.007143647 -0.001256972 0.003410300 -0.005911842 -0.011393042 -0.001159909 0.000409957 -0.001068712 -0.000926237 -0.000140963 -0.001900469 0.001761550 -0.000844063 -0.000342067 0.000154976 0.000791391 0.000601497 -0.000770203 0.000210884 -0.001743848 0.000144310 -0.000108549 -0.001300297 -0.000306881 0.001221061 -0.000408388 0.000107699 -0.000749388 0.001256318 -0.000726836 -0.001456670 0.000421117 0.000391997 0.001006631 -0.001862540 -0.000385675 -0.001538956 0.001614207 0.001534481 -0.000987784 0.002168768 -0.000939139 0.001558085 -0.001355069 0.000040058 -0.000026409 0.001632650 -0.001876763 -0.000747340 0.001079901 0.002010377 -0.001155369 -0.000858718 -0.001839660 0.000770809 -0.001619166 -0.000940587 -0.000971671 0.000106893 0.002029604 -0.000595054 0.002009592 -0.000771995 0.002397093 0.000452898 -0.000665019 -0.001105821 0.001168810 -0.001369738 0.000306481 0.001489140 0.002211326 0.015937242 0.003896648 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1072.76360518640 -1072.76360788872 -0.000002702318 -1072.76360790631 -0.000000017594 -1072.76360791763 -0.000000011316 -1072.76360792007 -0.000000002442 -1072.76360792011 -0.000000000039 -1072.76360792025 -0.000000000136 -1072.76360792020 0.000000000045 -1072.76360792 8 1.068178076462e+03 -6.769099779371e+03 2.493912003894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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) PT377669.800S Mon May 2 03:49:22 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H H 0.078397 0.151695 -0.387773 -0.247258 0.050413 0.524296 -0.405742 0.414361 -0.017535 0.316982 -0.057530 -0.337770 0.243381 -0.033186 -0.285320 -0.137570 -0.561325 -0.306261 -0.460601 -0.495721 -0.460453 -0.784902 -0.288730 -0.270352 0.193223 0.205579 0.154076 0.152574 0.159346 0.141158 0.138288 0.159880 0.159583 0.155771 0.167012 0.173981 0.152032 0.173292 0.164694 0.264063 0.179769 0.176031 0.172944 0.164548 0.180318 0.170339 -0.00000 -19.17910 -19.15651 -19.10339 -14.38006 -14.34660 -10.28670 -10.23317 -10.23259 -10.22957 -10.21351 -10.19864 -10.19709 -10.19542 -10.18238 -10.18153 -10.18034 -10.17966 -10.17843 -10.17754 -10.17027 -10.16696 -10.16283 -10.15970 -10.15837 -1.10669 -1.06990 -1.05143 -0.93611 -0.89914 -0.86757 -0.85777 -0.79507 -0.77921 -0.76440 -0.74023 -0.73058 -0.71711 -0.69868 -0.68767 -0.65158 -0.64366 -0.61369 -0.60576 -0.59216 -0.57936 -0.57747 -0.53539 -0.53451 -0.52056 -0.49764 -0.49331 -0.48187 -0.47731 -0.47387 -0.47013 -0.46055 -0.45383 -0.44556 -0.44201 -0.43371 -0.42100 -0.41918 -0.41751 -0.41007 -0.40020 -0.39727 -0.39695 -0.39511 -0.39162 -0.38274 -0.37608 -0.37101 -0.36744 -0.36332 -0.35421 -0.35323 -0.34485 -0.32839 -0.32153 -0.30167 -0.28368 -0.27533 -0.26749 -0.26077 -0.25119 -0.24568 -0.22214 -0.05820 -0.02509 -0.02105 -0.01245 0.00107 0.00363 0.01248 0.01463 0.02324 0.02728 0.02784 0.03530 0.03774 0.04025 0.04403 0.04598 0.04898 0.05409 0.05640 0.06028 0.06413 0.06714 0.06814 0.07429 0.07691 0.07795 0.08315 0.08807 0.08953 0.09387 0.09854 0.10410 0.10462 0.10744 0.11274 0.11675 0.11828 0.12014 0.12486 0.12762 0.13098 0.13378 0.13488 0.13662 0.14277 0.14559 0.14865 0.15054 0.15634 0.15791 0.16129 0.16382 0.16557 0.16703 0.17067 0.17277 0.17468 0.17875 0.18165 0.18367 0.18660 0.18958 0.19404 0.19591 0.19699 0.20157 0.20383 0.20464 0.20943 0.21169 0.21377 0.21658 0.22007 0.22192 0.22252 0.22487 0.22859 0.22978 0.23337 0.23506 0.23609 0.24048 0.24233 0.24477 0.24763 0.24860 0.25179 0.25336 0.25538 0.26126 0.26161 0.26350 0.26984 0.27333 0.27525 0.27804 0.27972 0.28202 0.28697 0.29092 0.29520 0.29600 0.30075 0.30545 0.30634 0.30942 0.31278 0.31736 0.32120 0.32405 0.32579 0.33212 0.33308 0.33463 0.34044 0.34529 0.35368 0.35456 0.35707 0.36001 0.36470 0.36799 0.36911 0.37490 0.38055 0.38394 0.38617 0.39222 0.39935 0.40413 0.41091 0.41963 0.42471 0.42772 0.43392 0.44203 0.44621 0.45144 0.45402 0.45921 0.47336 0.48560 0.48900 0.49178 0.49851 0.50385 0.50674 0.51472 0.51895 0.52398 0.53122 0.53675 0.54163 0.54754 0.55319 0.55421 0.56309 0.56762 0.57155 0.57282 0.57866 0.58044 0.58474 0.59640 0.60048 0.60475 0.60980 0.61553 0.62067 0.62302 0.63387 0.63411 0.64265 0.64525 0.65143 0.65271 0.65558 0.66305 0.66832 0.67337 0.67674 0.68286 0.68591 0.69206 0.70159 0.70432 0.70859 0.71015 0.71478 0.71902 0.72359 0.72427 0.72789 0.73314 0.73853 0.74080 0.74439 0.74695 0.75212 0.75987 0.76393 0.76638 0.76890 0.77435 0.77770 0.78702 0.78949 0.79765 0.80391 0.80743 0.81620 0.82671 0.83330 0.83597 0.85395 0.85946 0.86384 0.86886 0.88472 0.89197 0.89729 0.90918 0.91312 0.92295 0.93450 0.93641 0.94619 0.95346 0.96425 0.96736 0.97668 0.98037 0.99066 0.99629 1.00680 1.01246 1.01659 1.02440 1.02638 1.02885 1.03785 1.05149 1.05666 1.06280 1.07045 1.07365 1.08229 1.08432 1.09193 1.09761 1.11022 1.12508 1.12789 1.14285 1.15000 1.16164 1.17526 1.17810 1.18319 1.19675 1.21020 1.22300 1.23312 1.24951 1.26071 1.26683 1.27934 1.29470 1.30201 1.31731 1.33919 1.34095 1.35138 1.35703 1.36395 1.37602 1.38118 1.39721 1.41077 1.41686 1.42688 1.44350 1.45251 1.45587 1.47030 1.47386 1.47677 1.48632 1.49443 1.49863 1.51203 1.52312 1.53080 1.53706 1.54371 1.54537 1.55406 1.55991 1.56268 1.57076 1.57592 1.58128 1.58383 1.58619 1.59388 1.59527 1.59989 1.60532 1.61263 1.61502 1.62339 1.63214 1.63624 1.64754 1.66028 1.66376 1.66913 1.67688 1.68080 1.69101 1.69388 1.69951 1.70215 1.71196 1.72207 1.72721 1.73766 1.74590 1.75341 1.76144 1.76272 1.78076 1.78619 1.79638 1.80489 1.80862 1.82219 1.82947 1.83621 1.84372 1.84491 1.85331 1.86185 1.87316 1.87733 1.89287 1.90389 1.90620 1.90991 1.91779 1.92729 1.93387 1.94130 1.94850 1.95030 1.97043 1.97428 1.97951 1.98883 2.00527 2.00720 2.01793 2.02901 2.03460 2.05228 2.05802 2.05931 2.06578 2.08206 2.08961 2.09667 2.11248 2.11601 2.12639 2.13761 2.14419 2.14571 2.15477 2.16037 2.16887 2.17632 2.20543 2.21980 2.22316 2.24756 2.27462 2.28224 2.29337 2.30583 2.30759 2.32606 2.34427 2.35250 2.36032 2.36548 2.39809 2.41083 2.41719 2.42422 2.43156 2.43874 2.44872 2.46241 2.47516 2.48295 2.49334 2.50528 2.51463 2.52337 2.53568 2.54132 2.54717 2.55764 2.56212 2.56964 2.57919 2.58947 2.59496 2.59985 2.60848 2.61287 2.62793 2.63400 2.65139 2.66200 2.66572 2.67928 2.69382 2.69885 2.70252 2.70875 2.71909 2.72541 2.73923 2.74808 2.75185 2.75890 2.76606 2.77634 2.78136 2.79209 2.79827 2.80920 2.81625 2.82598 2.83041 2.84353 2.84928 2.85778 2.86499 2.86901 2.88045 2.88624 2.89304 2.91261 2.91387 2.93219 2.94068 2.94828 2.95971 2.97369 2.98425 2.99076 2.99267 3.00543 3.01977 3.03136 3.04520 3.05177 3.07481 3.08208 3.11300 3.12171 3.13164 3.14262 3.15309 3.15762 3.19785 3.20664 3.21426 3.23492 3.24131 3.26048 3.27402 3.29015 3.32181 3.35554 3.37316 3.38893 3.39635 3.42596 3.43392 3.44611 3.46513 3.54790 3.55979 3.58620 3.58770 3.60436 3.62660 3.64696 3.68944 3.70851 3.76794 3.78458 3.79167 3.80067 3.80392 3.81101 3.82536 3.83634 3.84888 3.86181 3.89079 3.93195 4.00065 4.03308 4.04450 4.06127 4.07611 4.09511 4.10992 4.14891 4.18696 4.22880 4.24984 4.30072 4.31317 4.36423 4.39468 4.40382 4.71174 4.85353 4.86658 4.87302 4.97768 5.06417 5.15602 5.19901 5.26416 5.47355 5.49551 5.74351 5.82828 5.83631 23.61250 23.66386 23.87102 23.89313 23.92737 23.93626 23.95379 23.95828 23.96370 23.97661 23.98235 23.98851 24.02439 24.07492 24.08223 24.09605 24.10478 24.18539 24.18821 35.56659 35.63888 49.92393 50.01269 50.04970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H H 0.056556 0.085109 -0.384452 -0.155415 -0.054033 -0.182096 -0.432542 0.561973 0.005235 0.632256 0.086167 -0.216289 0.047626 -0.003251 -0.524460 0.005508 -0.698505 -0.260379 -0.177342 -0.458869 -0.505084 -0.714276 -0.297377 -0.269498 0.196916 0.214515 0.160943 0.156331 0.169102 0.147939 0.140837 0.162945 0.162555 0.156757 0.157929 0.178206 0.153341 0.172054 0.170189 0.296987 0.179356 0.179924 0.177793 0.166356 0.181288 0.171173 -0.00000 -7.05080938e-01 7.23723968e-01 -9.46230205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7921 1.8395 -2.4051 3.5185 -124.5172 -121.4544 -155.4416 1.8512 -11.7111 6.0079 9.2872 12.3500 -21.6372 1.8512 -11.7111 6.0079 40.6335 34.6716 -11.1821 22.8951 4.5928 12.3389 -13.8331 27.2886 -33.7886 16.1229 -5934.2486 -2223.4060 -1614.9805 -15.7587 -91.0892 105.0716 1.8116 -102.6245 46.7335 -1326.1370 -1400.6628 -653.2188 17.1319 -71.2017 13.0478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1072.7636079 6.219E-9 4.927E-6 9.1821503,6.4828268,-15.6649771,1.372151,3.9081185,-9.4877672 C01 [X(C19H22N2O3)] 0.3693205 -0.9901115 -0.8941749 -0.000001573 -0.000008588 -0.000007066 0.000000942 0.000016665 -0.000007959 -0.000000795 0.000000966 -0.000004771 0.000000247 -0.000000613 0.000005919 0.000006990 0.000003585 -0.000002359 -0.000013162 -0.000000844 0.000001076 0.000007721 0.000012277 0.000003541 0.000020217 -0.000004752 -0.000004513 0.000006318 -0.000003444 0.000003734 -0.000003450 0.000000562 0.000000039 -0.000001623 0.000000041 -0.000000522 -0.000007550 -0.000000771 -0.000002535 0.000000036 -0.000002482 -0.000000586 -0.000009317 0.000006261 -0.000001003 -0.000000469 0.000001186 0.000004131 -0.000003397 0.000012269 -0.000000647 -0.000000697 0.000002579 0.000001494 0.000006882 -0.000001325 -0.000006790 0.000000605 -0.000009271 0.000002036 0.000002988 -0.000005218 0.000001367 -0.000000002 0.000000930 -0.000000415 0.000003530 -0.000004848 0.000003536 -0.000005389 0.000007354 0.000003764 -0.000003641 -0.000027250 0.000006690 -0.000002407 -0.000003704 -0.000001340 -0.000002576 -0.000002503 -0.000002850 -0.000002072 0.000000600 -0.000002531 -0.000000629 -0.000003777 -0.000003610 -0.000000291 -0.000000184 -0.000001798 0.000001630 -0.000000120 0.000002687 0.000000430 0.000000777 0.000002836 -0.000001706 -0.000002813 -0.000003049 -0.000000391 -0.000001030 -0.000002883 0.000001881 0.000000592 0.000002064 0.000002268 -0.000000766 0.000000276 -0.000000354 -0.000000884 0.000003719 -0.000000529 0.000001754 0.000000099 -0.000001103 0.000000257 -0.000000457 -0.000000096 0.000001509 -0.000001299 -0.000004019 0.000002357 0.000003362 -0.000000572 0.000003400 0.000001979 0.000001127 0.000001743 -0.000000059 -0.000000394 0.000001465 -0.000000783 -0.000000171 0.000002436 0.000001895 0.000001925 0.000000921 0.000003140 0.000002637 0.000002703 0.000000438 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3539,.2443,-1.1245;-3.0073,-1.4939,.1539;-.1338,1.1283,2.5704;-1.9187,-1.3226,.9935;.6239,-.9195,1.943;-1.2748,1.8786,-.4917;.1911,1.6136,-.7183;-2.0555,1.0657,.3543;1.6014,-.3225,-1.0764;1.637,-1.7081,-1.3357;2.765,.3864,-.786;-1.8711,2.9796,-1.1093;4.0043,-.2689,-.7203;-3.4026,1.3797,.5646;2.875,-2.3399,-1.27;-1.4775,-.1198,1.0399;4.047,-1.6401,-.9627;-3.2101,3.2941,-.8849;-3.9773,2.4928,-.0425;.3686,-2.4534,-1.6553;5.2473,.5165,-.3825;-.2691,.0788,1.9295;1.8704,-.8377,2.6889;-3.4127,-2.8715,.1633;.5881,2.2796,-1.4896;.7472,1.794,.2071;2.7287,1.453,-.6036;-1.2762,3.5977,-1.7735;-3.9969,.7512,1.2163;2.9263,-3.4076,-1.4612;4.9933,-2.1689,-.9164;-3.6514,4.1571,-1.371;-5.02,2.7281,.1393;.5745,-3.5113,-1.8315;-.357,-2.3734,-.8414;-.1194,-2.0446,-2.5461;6.1386,-.1141,-.4136;5.394,1.3453,-1.0827;5.1763,.9513,.6203;.4704,-1.7052,1.328;2.4932,-1.6869,2.4117;1.6866,-.8621,3.7665;2.4005,.0868,2.4478;-2.6018,-3.5156,-.1874;-4.2556,-2.9262,-.5261;-3.7292,-3.1736,1.1655; Gaussian 16 GINC-BELVIS10 APULGAR Optimization dimoxystrobin CONF7 octanol EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3539,.2443,-1.1245;-3.0073,-1.4939,.1539;-.1338,1.1283,2.5704;-1.9187,-1.3226,.9935;.6239,-.9195,1.943;-1.2748,1.8786,-.4917;.1911,1.6136,-.7183;-2.0555,1.0657,.3543;1.6014,-.3225,-1.0764;1.637,-1.7081,-1.3357;2.765,.3864,-.786;-1.8711,2.9796,-1.1093;4.0043,-.2689,-.7203;-3.4026,1.3797,.5646;2.875,-2.3399,-1.27;-1.4775,-.1198,1.0399;4.047,-1.6401,-.9627;-3.2101,3.2941,-.8849;-3.9773,2.4928,-.0425;.3686,-2.4534,-1.6553;5.2473,.5165,-.3825;-.2691,.0788,1.9295;1.8704,-.8377,2.6889;-3.4127,-2.8715,.1633;.5881,2.2796,-1.4896;.7472,1.794,.2071;2.7287,1.453,-.6036;-1.2762,3.5977,-1.7735;-3.9969,.7512,1.2163;2.9263,-3.4076,-1.4612;4.9933,-2.1689,-.9164;-3.6514,4.1571,-1.371;-5.02,2.7281,.1393;.5745,-3.5113,-1.8315;-.357,-2.3734,-.8414;-.1194,-2.0446,-2.5461;6.1386,-.1141,-.4136;5.394,1.3453,-1.0827;5.1763,.9513,.6203;.4704,-1.7052,1.328;2.4932,-1.6869,2.4117;1.6866,-.8621,3.7665;2.4005,.0868,2.4478;-2.6018,-3.5156,-.1874;-4.2556,-2.9262,-.5261;-3.7292,-3.1736,1.1655; Optimization dimoxystrobin CONF7 octanol 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 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 1 1 1 1 1 1 1 1 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 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 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/gaussian_results/C3/dimoxystrobin/octanol/CONF7/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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4375 1.3711 1.3854 1.4361 1.2371 1.282 1.3395 1.4549 1.0095 1.5069 1.4092 1.3961 1.0936 1.0946 1.3991 1.4865 1.4101 1.3931 1.3915 1.5055 1.4035 1.0827 1.3937 1.0849 1.3931 1.5086 1.392 1.083 1.3992 1.0858 1.5136 1.085 1.393 1.0844 1.0842 1.0921 1.0934 1.0948 1.0923 1.0949 1.0954 1.089 1.0934 1.0926 1.0934 1.0903 1.0935 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 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 119.1334 109.661 114.1067 122.3021 118.1974 119.1063 121.8555 119.1867 118.9375 108.6712 109.8593 109.7782 110.6143 109.7587 108.1519 119.6172 121.4314 118.9504 115.0067 123.8463 121.1452 117.3881 120.2782 122.3311 120.6499 120.5579 118.7919 121.1332 119.0717 119.795 118.5827 119.6697 121.7461 120.7578 119.246 119.9932 121.9005 118.6962 119.4032 126.7029 114.7839 118.4824 120.324 119.9318 119.7439 119.7882 119.8945 120.3163 119.7548 119.8351 120.4095 110.7872 111.4016 111.3129 108.4262 108.3283 106.4151 111.4347 111.1831 110.9943 108.0257 107.9433 107.0784 123.6491 120.2068 116.1263 108.3936 111.0975 110.4927 109.2463 109.0373 108.5423 110.7062 105.1977 110.6538 109.9417 110.2359 109.9968 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 -164.3324 74.5239 -44.2845 172.5968 -6.9142 179.3996 -60.4425 -179.1614 62.0815 3.3428 -178.7227 -2.0973 176.3657 -174.8205 3.6425 -170.59 69.3683 -51.1674 2.0696 -117.9722 121.4922 52.8378 173.5166 -67.2221 -128.8168 -8.1379 111.1233 177.9672 -1.6426 -0.3822 -179.992 -177.363 2.5739 1.0312 -179.032 -0.5972 -179.9652 179.0223 -0.3457 -125.6229 56.5107 54.7649 -123.1016 -178.5882 0.8302 0.9373 -179.6443 178.3226 -1.47 -1.1596 179.0478 -0.1278 179.7098 -179.5333 0.3042 179.8206 -59.3882 59.2133 -0.7906 120.0006 -121.3979 0.535 -179.0322 -179.6688 0.764 -0.6979 179.6786 179.3657 -0.2577 0.2669 -179.9268 179.8247 -0.3691 -177.3508 -56.7754 62.3074 3.0962 123.6715 -117.2457 0.9403 -179.3482 -179.6964 0.0151 -0.4719 179.7215 179.6916 -0.115 -144.8305 36.65 33.2855 -145.2341 -0.295 179.9951 179.3268 -0.383 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|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. 0.00019 0.00053 0.00130 0.00174 0.00399 0.00482 0.00542 0.00882 0.01198 0.01528 0.01605 0.01630 0.01724 0.01764 0.01834 0.01894 0.01991 0.02054 0.02155 0.02190 0.02245 0.02396 0.02460 0.02469 0.02640 0.02731 0.02764 0.02854 0.03136 0.04005 0.05056 0.05556 0.05605 0.05696 0.05745 0.05809 0.05937 0.06000 0.06172 0.06272 0.08352 0.08373 0.09956 0.10482 0.10894 0.11461 0.11801 0.11831 0.12058 0.12128 0.12192 0.12260 0.12418 0.12561 0.12803 0.13018 0.14113 0.14556 0.14651 0.14688 0.15316 0.16658 0.17663 0.17768 0.18000 0.18449 0.18503 0.18610 0.18690 0.18731 0.19039 0.19054 0.19238 0.19299 0.19437 0.20139 0.20765 0.22102 0.22703 0.23133 0.23926 0.25290 0.26599 0.28146 0.29437 0.29790 0.30440 0.31590 0.32301 0.32561 0.32712 0.32842 0.33015 0.33080 0.33184 0.33323 0.33350 0.33431 0.33984 0.34063 0.34164 0.34365 0.34527 0.34677 0.35266 0.35303 0.35442 0.35556 0.35625 0.35726 0.35744 0.35989 0.36657 0.37090 0.37886 0.39427 0.40184 0.41658 0.43874 0.45272 0.45748 0.45961 0.46332 0.46581 0.47447 0.48728 0.49881 0.50214 0.53773 0.71123 0.74391 0.86728 Angle between quadratic step and forces= 82.03 degrees. 1 2 0.00061401 0.00000032 0.00000027 0.00000001 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.71648 2.59098 2.61803 2.71385 2.33777 2.42260 2.53134 2.74943 1.90764 2.84759 2.66309 2.63827 2.06661 2.06858 2.64383 2.80916 2.66470 2.63255 2.62953 2.84503 2.65216 2.04604 2.63363 2.05015 2.63262 2.85080 2.63056 2.04665 2.64407 2.05195 2.86036 2.05041 2.63235 2.04918 2.04891 2.06369 2.06614 2.06891 2.06414 2.06903 2.06997 2.05798 2.06624 2.06464 2.06620 2.06036 2.06638 2.07927 1.91395 1.99154 2.13457 2.06293 2.07880 2.12678 2.08020 2.07585 1.89667 1.91741 1.91599 1.93058 1.91565 1.88761 2.08771 2.11938 2.07608 2.00725 2.16153 2.11438 2.04881 2.09925 2.13508 2.10574 2.10413 2.07331 2.11417 2.07819 2.09082 2.06966 2.08863 2.12487 2.10762 2.08123 2.09428 2.12756 2.07164 2.08398 2.21138 2.00336 2.06791 2.10005 2.09320 2.08993 2.09070 2.09255 2.09992 2.09012 2.09152 2.10154 1.93360 1.94433 1.94278 1.89239 1.89069 1.85729 1.94490 1.94051 1.93722 1.88540 1.88397 1.86887 2.15808 2.09800 2.02679 1.89183 1.93902 1.92846 1.90671 1.90306 1.89442 1.93219 1.83605 1.93127 1.91885 1.92398 1.91981 -2.86814 1.30069 -0.77291 3.01238 -0.12068 3.13111 -1.05492 -3.12696 1.08353 0.05834 -3.11930 -0.03660 3.07816 -3.05119 0.06357 -2.97736 1.21071 -0.89304 0.03612 -2.05900 2.12044 0.92219 3.02844 -1.17325 -2.24828 -0.14203 1.93947 3.10611 -0.02867 -0.00667 -3.14145 -3.09557 0.04492 0.01800 -3.12470 -0.01042 -3.14099 3.12453 -0.00603 -2.19253 0.98630 0.95583 -2.14853 -3.11695 0.01449 0.01636 -3.13539 3.11232 -0.02566 -0.02024 3.12497 -0.00223 3.13653 -3.13345 0.00531 3.13846 -1.03652 1.03347 -0.01380 2.09441 -2.11879 0.00934 -3.12470 -3.13581 0.01333 -0.01218 3.13598 3.13052 -0.00450 0.00466 -3.14032 3.13853 -0.00644 -3.09535 -0.99092 1.08747 0.05404 2.15847 -2.04632 0.01641 -3.13022 -3.13629 0.00026 -0.00824 3.13673 3.13621 -0.00201 -2.52777 0.63966 0.58094 -2.53481 -0.00515 3.14151 3.12984 -0.00668 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00000 0.00008 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00004 0.00001 -0.00003 0.00008 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00005 -0.00001 0.00008 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00000 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00003 -0.00002 -0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00005 -0.00004 -0.00002 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00004 0.00003 0.00019 0.00017 0.00013 0.00014 0.00006 -0.00013 -0.00045 -0.00044 -0.00044 0.00002 0.00009 0.00020 0.00014 -0.00045 -0.00051 0.00050 0.00049 0.00046 0.00114 0.00113 0.00110 -0.00009 -0.00009 -0.00005 -0.00016 -0.00017 -0.00013 -0.00014 -0.00021 -0.00006 -0.00014 0.00012 0.00011 0.00005 0.00004 0.00003 -0.00000 0.00010 0.00007 0.00014 0.00008 0.00007 0.00000 -0.00002 -0.00006 0.00005 0.00002 0.00002 -0.00002 -0.00006 -0.00010 -0.00001 0.00003 0.00002 0.00007 -0.00087 -0.00089 -0.00092 -0.00091 -0.00093 -0.00096 0.00003 0.00013 0.00007 0.00016 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00009 -0.00012 0.00151 0.00156 0.00156 0.00161 0.00166 0.00167 0.00002 0.00001 0.00005 0.00004 -0.00002 0.00001 -0.00006 -0.00004 -0.00078 -0.00072 -0.00072 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-.519,-1.0532;2.5058,2.1918,-.4115;.6883,-.713,2.6268;1.5864,1.8661,.5723;-.6526,.959,1.8734;1.7066,-1.57,-.4506;.2095,-1.7277,-.5193;2.31,-.4715,.1936;-1.7015,-.2929,-.9126;-2.1368,.9852,-1.3194;-2.5963,-1.2296,-.4002;2.5214,-2.5558,-1.0105;-3.956,-.9143,-.2532;3.7049,-.3936,.2667;-3.4888,1.2785,-1.17;1.4957,.6094,.8088;-4.3926,.3506,-.6409;3.9101,-2.4785,-.9224;4.5034,-1.3949,-.2787;-1.1541,1.9796,-1.8779;-4.9017,-1.9379,.3245;.4735,.2338,1.86;-1.7562,.6646,2.7747;2.5196,3.6144,-.6082;-.0595,-2.5761,-1.1547;-.1895,-1.9123,.4831;-2.2543,-2.2135,-.105;2.0595,-3.3944,-1.5208;4.1623,.4531,.7637;-3.8462,2.2583,-1.4721;-5.4389,.618,-.5357;4.5237,-3.2581,-1.3601;5.5828,-1.3247,-.2043;-1.6557,2.9123,-2.1446;-.3631,2.2063,-1.1579;-.6565,1.5887,-2.7713;-5.9301,-1.57,.335;-4.8802,-2.8672,-.254;-4.6238,-2.1926,1.3529;-.7758,1.662,1.1596;-2.6095,1.2759,2.4843;-1.4886,.8885,3.8109;-2.034,-.3899,2.7076;1.5353,3.9705,-.9242;3.2492,3.7864,-1.3999;2.8317,4.127,.3058; 0.3706874 0.1766609 0.1583547 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.45D-07 NBFU= 656 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= 679 679 679 679 679 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76360792026 -1072.76360792 1 1.068178079942e+03 -6.769099779897e+03 2.493912000940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14234 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.95D-14 1.00D-09 XBig12= 3.12D+02 7.49D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.95D-14 1.00D-09 XBig12= 6.35D+01 1.26D+00. 138 vectors produced by pass 2 Test12= 4.95D-14 1.00D-09 XBig12= 5.96D-01 6.60D-02. 138 vectors produced by pass 3 Test12= 4.95D-14 1.00D-09 XBig12= 2.34D-03 4.48D-03. 138 vectors produced by pass 4 Test12= 4.95D-14 1.00D-09 XBig12= 5.06D-06 1.47D-04. 121 vectors produced by pass 5 Test12= 4.95D-14 1.00D-09 XBig12= 8.52D-09 6.31D-06. 46 vectors produced by pass 6 Test12= 4.95D-14 1.00D-09 XBig12= 1.20D-11 3.35D-07. 3 vectors produced by pass 7 Test12= 4.95D-14 1.00D-09 XBig12= 1.70D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 860 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.641 -8.826 376.413 -27.341 -12.573 260.660 432.118 -9.357 423.074 -26.483 -15.559 292.358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT145775S Mon May 2 05:30:54 2022 -19.17910 -19.15651 -19.10339 -14.38006 -14.34660 -10.28670 -10.23317 -10.23259 -10.22957 -10.21351 -10.19864 -10.19709 -10.19542 -10.18238 -10.18153 -10.18034 -10.17966 -10.17843 -10.17754 -10.17027 -10.16696 -10.16283 -10.15970 -10.15837 -1.10669 -1.06990 -1.05143 -0.93611 -0.89914 -0.86757 -0.85777 -0.79507 -0.77921 -0.76440 -0.74023 -0.73058 -0.71711 -0.69869 -0.68767 -0.65158 -0.64366 -0.61369 -0.60576 -0.59216 -0.57936 -0.57747 -0.53539 -0.53451 -0.52056 -0.49764 -0.49331 -0.48187 -0.47731 -0.47387 -0.47013 -0.46055 -0.45383 -0.44556 -0.44201 -0.43371 -0.42100 -0.41918 -0.41751 -0.41007 -0.40020 -0.39727 -0.39695 -0.39511 -0.39162 -0.38274 -0.37608 -0.37101 -0.36744 -0.36332 -0.35421 -0.35323 -0.34485 -0.32839 -0.32153 -0.30167 -0.28368 -0.27533 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2.08961 2.09667 2.11248 2.11601 2.12639 2.13761 2.14419 2.14571 2.15477 2.16037 2.16887 2.17632 2.20543 2.21980 2.22316 2.24756 2.27462 2.28224 2.29337 2.30583 2.30759 2.32606 2.34427 2.35250 2.36032 2.36548 2.39809 2.41083 2.41719 2.42422 2.43156 2.43874 2.44872 2.46241 2.47516 2.48295 2.49334 2.50528 2.51463 2.52337 2.53568 2.54132 2.54717 2.55764 2.56212 2.56964 2.57919 2.58947 2.59496 2.59985 2.60848 2.61287 2.62793 2.63400 2.65139 2.66200 2.66572 2.67928 2.69382 2.69885 2.70252 2.70875 2.71909 2.72541 2.73923 2.74808 2.75185 2.75890 2.76606 2.77634 2.78136 2.79209 2.79827 2.80920 2.81625 2.82598 2.83041 2.84353 2.84928 2.85778 2.86499 2.86901 2.88045 2.88624 2.89304 2.91261 2.91387 2.93219 2.94068 2.94828 2.95971 2.97369 2.98425 2.99076 2.99267 3.00543 3.01977 3.03136 3.04520 3.05177 3.07481 3.08208 3.11300 3.12171 3.13164 3.14262 3.15309 3.15762 3.19785 3.20664 3.21426 3.23492 3.24131 3.26048 3.27402 3.29015 3.32181 3.35554 3.37316 3.38893 3.39635 3.42596 3.43392 3.44611 3.46513 3.54790 3.55979 3.58620 3.58770 3.60436 3.62659 3.64696 3.68944 3.70851 3.76794 3.78458 3.79167 3.80067 3.80392 3.81101 3.82536 3.83634 3.84888 3.86181 3.89079 3.93195 4.00065 4.03308 4.04450 4.06127 4.07611 4.09511 4.10992 4.14891 4.18696 4.22880 4.24984 4.30072 4.31317 4.36423 4.39468 4.40382 4.71174 4.85353 4.86658 4.87302 4.97768 5.06417 5.15602 5.19901 5.26416 5.47355 5.49551 5.74351 5.82828 5.83631 23.61250 23.66386 23.87102 23.89313 23.92737 23.93626 23.95379 23.95828 23.96370 23.97661 23.98235 23.98851 24.02439 24.07492 24.08223 24.09605 24.10478 24.18539 24.18821 35.56659 35.63888 49.92393 50.01269 50.04970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H H 0.056556 0.085109 -0.384452 -0.155415 -0.054033 -0.182096 -0.432542 0.561973 0.005235 0.632256 0.086168 -0.216289 0.047626 -0.003251 -0.524460 0.005508 -0.698505 -0.260379 -0.177342 -0.458869 -0.505084 -0.714276 -0.297377 -0.269498 0.196916 0.214515 0.160943 0.156331 0.169102 0.147939 0.140837 0.162945 0.162555 0.156757 0.157929 0.178206 0.153341 0.172054 0.170189 0.296987 0.179357 0.179924 0.177793 0.166356 0.181288 0.171173 -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 23 24 O O O N N C C C C C C C C C C C C C C C C C C C 0.056556 0.085109 -0.384452 -0.155415 0.242954 -0.182096 -0.021110 0.561973 0.005235 0.632256 0.247111 -0.059957 0.047626 0.165851 -0.376521 0.005508 -0.557668 -0.097434 -0.014787 0.034024 -0.009501 -0.714276 0.239695 0.249319 -0.00000 -7.05081868e-01 7.23724111e-01 -9.46229489e-01 4.11640595e+02 -8.82637106e+00 3.76412734e+02 -2.73409003e+01 -1.25726631e+01 2.60659515e+02 -11.4609 -0.0006 -0.0005 -0.0003 3.6149 5.7613 20.7167 30.2034 42.9497 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4603 29.8702 42.7921 51.1304 58.0200 72.7336 77.4363 83.3855 94.0781 100.0672 120.2128 132.4311 138.3475 148.6993 150.8897 183.9362 194.6391 207.9048 233.4688 246.6056 274.3036 307.6070 316.3640 317.8551 327.7946 339.3153 373.6413 406.3328 418.9265 456.7059 463.1440 466.9259 486.8693 519.1289 534.5815 562.9578 590.9098 603.6965 640.2708 654.0156 718.8993 728.5441 730.6123 761.2000 771.7582 789.7278 795.4447 800.7776 816.3203 865.0792 874.1677 895.6905 930.3927 946.2957 954.3007 974.3121 992.2551 1008.3898 1009.8484 1027.9603 1032.0009 1039.6375 1045.7799 1059.0268 1063.2265 1068.2619 1116.8803 1138.3729 1147.7299 1153.1710 1169.8196 1173.1316 1186.4229 1191.0642 1214.0111 1222.2885 1232.2232 1247.0064 1264.8832 1269.2482 1302.1631 1313.6110 1327.8256 1333.8308 1340.4016 1410.4386 1415.5625 1417.3035 1432.6473 1451.7892 1462.3811 1467.7538 1470.9289 1471.9496 1472.1091 1476.2985 1477.8292 1487.4454 1491.1224 1492.1003 1511.5246 1515.0404 1533.7989 1559.7994 1608.5757 1613.2834 1640.8866 1644.7561 1652.3403 1666.4491 3017.9245 3025.1698 3027.1195 3029.5235 3035.9465 3066.9044 3074.3243 3080.5018 3092.1022 3098.4146 3099.1678 3106.6292 3137.8755 3143.1002 3152.6441 3164.5504 3170.8444 3174.3200 3186.4577 3190.6238 3197.8921 3626.9262 4.5778 4.7752 3.3333 1.1523 3.9427 3.8763 3.7037 3.4062 1.9891 1.4208 2.8448 1.7249 2.6165 3.0012 1.6411 2.7680 2.2265 4.4867 4.3184 3.8930 4.9867 3.3016 4.2058 3.5031 3.5891 3.8868 4.9446 3.1718 7.6706 2.7819 4.2469 3.6175 1.2832 3.5089 4.2174 5.4312 5.4441 3.7514 5.9759 5.9517 4.8819 4.2571 3.1236 1.6362 3.9349 5.3234 5.7638 3.4232 1.2550 1.5513 3.3304 1.4790 4.6306 2.9869 1.3279 1.5718 3.8738 1.7144 1.4248 1.7701 2.9021 1.6695 6.7739 1.5042 1.5095 2.3994 3.6187 1.9588 1.3159 2.0908 1.2666 1.9970 1.1110 1.6913 1.6063 2.1566 2.1967 1.9384 1.9522 2.2873 1.8677 1.4650 4.1746 2.0212 4.6544 1.2476 1.2736 1.3471 2.4803 1.2062 1.1370 1.0462 1.0457 1.0470 1.0414 1.3062 1.6862 1.0508 1.1627 1.0769 1.4479 1.8047 2.5085 2.1222 6.0485 5.5141 5.9103 6.4135 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Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dimoxystrobin CONF7 octanol 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 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 1 1 1 1 1 1 1 1 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 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 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 684 A 660 A 660 1040 684 87 87 2134.2968581679 46 46 46 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 -0.0529069899 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.994125 0.000000 3.830330 4.579614 0.000000 3.479310 1.385404 3.417518 0.000000 3.291961 4.088663 2.271823 2.743966 0.000000 2.392490 3.846041 3.352885 3.587195 4.166890 0.000000 1.437500 4.543935 3.340194 4.000365 3.699562 1.506879 0.000000 2.943921 2.738191 2.934035 2.476137 3.693929 1.409245 2.549157 0.000000 1.371089 4.911853 4.291261 4.204318 3.229406 3.668700 2.421853 4.165005 0.000000 2.345811 4.882060 5.141772 4.268143 3.521057 4.696317 3.674926 4.917808 1.410098 0.000000 2.438901 6.143155 4.496535 5.293816 3.706366 4.316659 2.852245 4.999931 1.393086 2.441528 0.000000 3.525985 4.785284 4.470597 4.788820 5.544840 1.396114 2.504329 2.416412 4.791965 5.859386 5.321888 0.000000 3.708469 7.171353 5.468515 6.255420 4.352431 5.703837 4.252556 6.297472 2.429778 2.837977 1.403461 6.724932 0.000000 4.272354 2.929556 3.843443 3.112538 4.837316 2.427361 3.823029 1.399056 5.534464 6.208289 6.391395 2.776197 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6.703997 0.000000 5.626490 2.017941 6.558723 3.215864 5.825243 5.654414 6.357698 4.642289 6.433275 6.071441 7.767206 6.395691 8.679050 4.523026 7.193263 4.248096 8.412955 6.317734 5.447624 4.783493 10.108302 5.563522 7.226827 1.090293 7.175638 6.917084 8.244044 7.279686 4.077531 7.258467 9.288076 7.159029 5.744443 5.037539 3.950167 4.686739 10.768536 10.567466 10.262105 5.221495 7.464136 7.615578 7.888330 1.788130 0.000000 5.796302 2.089473 5.779870 2.594912 4.963368 5.856190 6.467984 4.629371 6.447499 6.099136 7.658708 6.818315 8.473527 4.604363 7.088141 3.796258 8.206656 6.804733 5.799012 5.026633 9.828005 4.809809 6.255644 1.093480 7.444815 6.755242 8.138752 7.778484 3.934247 7.158816 9.023591 7.757500 6.127790 5.255256 4.004854 5.299093 10.451218 10.426297 9.829529 4.451864 6.517774 6.437311 7.060243 1.793955 1.788809 0.000000 C19H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-.519,-1.0532;2.5058,2.1918,-.4115;.6883,-.713,2.6268;1.5864,1.8661,.5723;-.6526,.959,1.8734;1.7066,-1.57,-.4506;.2095,-1.7277,-.5193;2.31,-.4715,.1936;-1.7015,-.2929,-.9126;-2.1368,.9852,-1.3194;-2.5963,-1.2296,-.4002;2.5214,-2.5558,-1.0105;-3.956,-.9143,-.2532;3.7049,-.3936,.2667;-3.4888,1.2785,-1.17;1.4957,.6094,.8088;-4.3926,.3506,-.6409;3.9101,-2.4785,-.9224;4.5034,-1.3949,-.2787;-1.1541,1.9796,-1.8779;-4.9017,-1.9379,.3245;.4735,.2338,1.86;-1.7562,.6646,2.7747;2.5196,3.6144,-.6082;-.0595,-2.5761,-1.1547;-.1895,-1.9123,.4831;-2.2543,-2.2135,-.105;2.0595,-3.3944,-1.5208;4.1623,.4531,.7637;-3.8462,2.2583,-1.4721;-5.4389,.618,-.5357;4.5237,-3.2581,-1.3601;5.5828,-1.3247,-.2043;-1.6557,2.9123,-2.1446;-.3631,2.2063,-1.1579;-.6565,1.5887,-2.7713;-5.9301,-1.57,.335;-4.8802,-2.8672,-.254;-4.6238,-2.1926,1.3529;-.7758,1.662,1.1596;-2.6095,1.2759,2.4843;-1.4886,.8885,3.8109;-2.034,-.3899,2.7076;1.5353,3.9705,-.9242;3.2492,3.7864,-1.3999;2.8317,4.127,.3058; 0.3706874 0.1766609 0.1583547 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.45D-07 NBFU= 656 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= 679 679 679 679 679 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76360792025 -1072.76360792016 0.000000000083 -1072.76360792 2 1.068178077710e+03 -6.769099780330e+03 2.493912003605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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. PT2200S Mon May 2 05:32:35 2022 -19.17910 -19.15651 -19.10339 -14.38006 -14.34660 -10.28670 -10.23317 -10.23259 -10.22957 -10.21351 -10.19864 -10.19709 -10.19542 -10.18238 -10.18153 -10.18034 -10.17966 -10.17843 -10.17754 -10.17027 -10.16696 -10.16283 -10.15970 -10.15837 -1.10669 -1.06990 -1.05143 -0.93611 -0.89914 -0.86757 -0.85777 -0.79507 -0.77921 -0.76440 -0.74023 -0.73058 -0.71711 -0.69869 -0.68767 -0.65158 -0.64366 -0.61369 -0.60576 -0.59216 -0.57936 -0.57747 -0.53539 -0.53451 -0.52056 -0.49764 -0.49331 -0.48187 -0.47731 -0.47387 -0.47013 -0.46055 -0.45383 -0.44556 -0.44201 -0.43371 -0.42100 -0.41918 -0.41751 -0.41007 -0.40020 -0.39727 -0.39695 -0.39511 -0.39162 -0.38274 -0.37608 -0.37101 -0.36744 -0.36332 -0.35421 -0.35323 -0.34485 -0.32839 -0.32153 -0.30167 -0.28368 -0.27533 -0.26749 -0.26077 -0.25119 -0.24568 -0.22214 -0.05820 -0.02509 -0.02105 -0.01245 0.00107 0.00363 0.01248 0.01463 0.02324 0.02728 0.02784 0.03530 0.03774 0.04025 0.04403 0.04598 0.04898 0.05409 0.05640 0.06028 0.06413 0.06714 0.06814 0.07429 0.07691 0.07795 0.08315 0.08807 0.08953 0.09387 0.09854 0.10410 0.10462 0.10744 0.11274 0.11675 0.11828 0.12014 0.12486 0.12762 0.13098 0.13378 0.13488 0.13662 0.14277 0.14559 0.14865 0.15054 0.15634 0.15791 0.16129 0.16382 0.16557 0.16703 0.17067 0.17277 0.17468 0.17875 0.18165 0.18367 0.18660 0.18958 0.19404 0.19591 0.19699 0.20157 0.20383 0.20464 0.20943 0.21169 0.21377 0.21658 0.22007 0.22192 0.22252 0.22487 0.22859 0.22978 0.23337 0.23506 0.23609 0.24048 0.24233 0.24477 0.24763 0.24860 0.25179 0.25336 0.25538 0.26126 0.26161 0.26350 0.26984 0.27333 0.27525 0.27804 0.27972 0.28202 0.28697 0.29092 0.29520 0.29600 0.30075 0.30545 0.30634 0.30942 0.31278 0.31736 0.32120 0.32405 0.32579 0.33212 0.33308 0.33463 0.34044 0.34529 0.35368 0.35456 0.35707 0.36001 0.36470 0.36799 0.36911 0.37490 0.38055 0.38394 0.38617 0.39222 0.39935 0.40413 0.41091 0.41963 0.42471 0.42772 0.43392 0.44203 0.44621 0.45144 0.45402 0.45921 0.47336 0.48560 0.48900 0.49178 0.49851 0.50385 0.50674 0.51472 0.51895 0.52398 0.53122 0.53675 0.54163 0.54754 0.55319 0.55421 0.56309 0.56762 0.57155 0.57282 0.57866 0.58044 0.58474 0.59640 0.60048 0.60475 0.60980 0.61553 0.62067 0.62302 0.63387 0.63411 0.64265 0.64525 0.65143 0.65271 0.65558 0.66305 0.66832 0.67337 0.67674 0.68286 0.68591 0.69206 0.70159 0.70432 0.70859 0.71015 0.71478 0.71902 0.72359 0.72427 0.72789 0.73314 0.73853 0.74080 0.74439 0.74695 0.75212 0.75987 0.76393 0.76638 0.76890 0.77435 0.77770 0.78702 0.78949 0.79765 0.80391 0.80743 0.81620 0.82671 0.83330 0.83597 0.85395 0.85946 0.86384 0.86886 0.88472 0.89197 0.89729 0.90918 0.91312 0.92295 0.93450 0.93641 0.94619 0.95346 0.96425 0.96736 0.97668 0.98037 0.99066 0.99629 1.00680 1.01246 1.01659 1.02440 1.02638 1.02885 1.03785 1.05149 1.05666 1.06280 1.07045 1.07365 1.08229 1.08432 1.09193 1.09761 1.11022 1.12508 1.12789 1.14285 1.15000 1.16164 1.17526 1.17810 1.18319 1.19675 1.21020 1.22300 1.23312 1.24951 1.26071 1.26683 1.27934 1.29470 1.30201 1.31731 1.33919 1.34095 1.35138 1.35703 1.36395 1.37602 1.38118 1.39721 1.41077 1.41686 1.42688 1.44350 1.45251 1.45587 1.47030 1.47386 1.47677 1.48632 1.49443 1.49863 1.51203 1.52312 1.53080 1.53706 1.54371 1.54537 1.55406 1.55991 1.56268 1.57076 1.57592 1.58128 1.58383 1.58619 1.59388 1.59527 1.59989 1.60532 1.61263 1.61502 1.62339 1.63214 1.63624 1.64754 1.66028 1.66376 1.66913 1.67688 1.68080 1.69101 1.69388 1.69951 1.70215 1.71196 1.72207 1.72721 1.73766 1.74590 1.75341 1.76144 1.76272 1.78076 1.78619 1.79638 1.80489 1.80862 1.82219 1.82947 1.83621 1.84372 1.84491 1.85331 1.86185 1.87316 1.87733 1.89287 1.90389 1.90620 1.90991 1.91779 1.92729 1.93387 1.94130 1.94850 1.95030 1.97043 1.97428 1.97951 1.98883 2.00527 2.00720 2.01793 2.02901 2.03460 2.05228 2.05802 2.05931 2.06578 2.08206 2.08961 2.09667 2.11248 2.11601 2.12639 2.13761 2.14419 2.14571 2.15477 2.16037 2.16887 2.17632 2.20543 2.21980 2.22316 2.24756 2.27462 2.28224 2.29337 2.30583 2.30759 2.32606 2.34427 2.35250 2.36032 2.36548 2.39809 2.41083 2.41719 2.42422 2.43156 2.43874 2.44872 2.46241 2.47516 2.48295 2.49334 2.50528 2.51463 2.52337 2.53568 2.54132 2.54717 2.55764 2.56212 2.56964 2.57919 2.58947 2.59496 2.59985 2.60848 2.61287 2.62793 2.63400 2.65139 2.66200 2.66572 2.67928 2.69382 2.69885 2.70252 2.70875 2.71909 2.72541 2.73923 2.74808 2.75185 2.75890 2.76606 2.77634 2.78136 2.79209 2.79827 2.80920 2.81625 2.82598 2.83041 2.84353 2.84928 2.85778 2.86499 2.86901 2.88045 2.88624 2.89304 2.91261 2.91387 2.93219 2.94068 2.94828 2.95971 2.97369 2.98425 2.99076 2.99267 3.00543 3.01977 3.03136 3.04520 3.05177 3.07481 3.08208 3.11300 3.12171 3.13164 3.14262 3.15309 3.15762 3.19785 3.20664 3.21426 3.23492 3.24131 3.26048 3.27402 3.29015 3.32181 3.35554 3.37316 3.38893 3.39635 3.42596 3.43392 3.44611 3.46513 3.54790 3.55979 3.58620 3.58770 3.60436 3.62659 3.64696 3.68944 3.70851 3.76794 3.78458 3.79167 3.80067 3.80392 3.81101 3.82536 3.83634 3.84888 3.86181 3.89079 3.93195 4.00065 4.03308 4.04450 4.06127 4.07611 4.09511 4.10992 4.14891 4.18696 4.22880 4.24984 4.30072 4.31317 4.36423 4.39468 4.40382 4.71174 4.85353 4.86658 4.87302 4.97768 5.06417 5.15602 5.19901 5.26416 5.47355 5.49551 5.74351 5.82828 5.83631 23.61250 23.66386 23.87102 23.89313 23.92737 23.93626 23.95379 23.95828 23.96370 23.97661 23.98235 23.98851 24.02439 24.07492 24.08223 24.09605 24.10478 24.18539 24.18821 35.56659 35.63888 49.92393 50.01269 50.04970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H H 0.056556 0.085109 -0.384452 -0.155415 -0.054033 -0.182096 -0.432542 0.561973 0.005235 0.632256 0.086167 -0.216289 0.047626 -0.003251 -0.524460 0.005508 -0.698505 -0.260379 -0.177342 -0.458869 -0.505084 -0.714276 -0.297377 -0.269498 0.196916 0.214515 0.160943 0.156331 0.169102 0.147939 0.140837 0.162945 0.162555 0.156757 0.157929 0.178206 0.153341 0.172054 0.170189 0.296987 0.179356 0.179924 0.177793 0.166356 0.181288 0.171173 -0.00000 -1.7921 1.8395 -2.4051 3.5185 -124.5172 -121.4544 -155.4416 1.8512 -11.7111 6.0079 9.2872 12.3500 -21.6372 1.8512 -11.7111 6.0079 40.6335 34.6716 -11.1821 22.8951 4.5928 12.3389 -13.8331 27.2886 -33.7886 16.1229 -5934.2487 -2223.4059 -1614.9805 -15.7586 -91.0892 105.0716 1.8116 -102.6245 46.7335 -1326.1370 -1400.6628 -653.2188 17.1318 -71.2017 13.0478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2022-05-02T00:00:00.000 0 Wavefunction dimoxystrobinCONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.7636079 RMSD=9.108e-09 Dipole=0.3693209,-0.9901115,-0.8941747 Quadrupole=9.1821457,6.4828279,-15.6649736,1.3721538,3.9081173,-9.4877663 PG=C01 [X(C19H22N2O3)] 0 0.3538601661 0.2443032942 -1.1244891249 0 -3.007329366 -1.4938813035 0.1538519415 0 -0.1337503714 1.1282666619 2.5704086766 0 -1.9187481309 -1.3225531094 0.9934835131 0 0.6239493091 -0.919523162 1.9430125919 0 -1.274839558 1.8786141397 -0.4917365951 0 0.1911433622 1.6135965408 -0.7183293989 0 -2.0555470774 1.0657363262 0.3542526287 0 1.6014033652 -0.3224534389 -1.0764499195 0 1.6370191483 -1.7080630234 -1.3356669514 0 2.7649816337 0.3863759967 -0.7860451753 0 -1.8710773898 2.9796260954 -1.1093195401 0 4.0043416902 -0.2688866631 -0.7203074875 0 -3.4026055838 1.3796832995 0.5645598478 0 2.875019292 -2.3399449108 -1.2699938065 0 -1.4774665723 -0.119806742 1.0399026849 0 4.0469822046 -1.6401000114 -0.9626969604 0 -3.2101062201 3.2940938536 -0.8848536067 0 -3.9773348587 2.4927769182 -0.0424513283 0 0.3685747866 -2.4533673812 -1.6553088273 0 5.2472823932 0.5164877377 -0.3825315352 0 -0.2690627836 0.0788157944 1.9295125539 0 1.8704384111 -0.8376607643 2.6889344234 0 -3.4127359429 -2.8715475515 0.1633147923 0 0.5880911609 2.2795634311 -1.489622642 0 0.7471858468 1.794012022 0.2071488298 0 2.7287209333 1.4529933186 -0.6035936078 0 -1.2761915524 3.5976795025 -1.7734804364 0 -3.9968772808 0.7511957428 1.2163387591 0 2.926251208 -3.4075969126 -1.461182925 0 4.9933020021 -2.1688973793 -0.9164334937 0 -3.6514406359 4.1570824209 -1.3710185661 0 -5.0199857873 2.7281448476 0.1393392954 0 0.5745488065 -3.5112584373 -1.8314793712 0 -0.3570399922 -2.3734400416 -0.8413539552 0 -0.1194127776 -2.0446444558 -2.5460614419 0 6.1386474065 -0.1140794312 -0.4136295163 0 5.3940222744 1.3453396881 -1.0827022147 0 5.176326468 0.9512890133 0.6203496619 0 0.4704106752 -1.705184515 1.3280229291 0 2.4932293813 -1.6869346356 2.4116839928 0 1.6866027373 -0.8620783097 3.7664993622 0 2.4005021846 0.0867622629 2.4477650843 0 -2.6017504052 -3.5156009122 -0.187387615 0 -4.2556172902 -2.9261934035 -0.5261087075 0 -3.7291631903 -3.1736025802 1.1654798292 Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3539,.2443,-1.1245;-3.0073,-1.4939,.1539;-.1338,1.1283,2.5704;-1.9187,-1.3226,.9935;.6239,-.9195,1.943;-1.2748,1.8786,-.4917;.1911,1.6136,-.7183;-2.0555,1.0657,.3543;1.6014,-.3225,-1.0764;1.637,-1.7081,-1.3357;2.765,.3864,-.786;-1.8711,2.9796,-1.1093;4.0043,-.2689,-.7203;-3.4026,1.3797,.5646;2.875,-2.3399,-1.27;-1.4775,-.1198,1.0399;4.047,-1.6401,-.9627;-3.2101,3.2941,-.8849;-3.9773,2.4928,-.0425;.3686,-2.4534,-1.6553;5.2473,.5165,-.3825;-.2691,.0788,1.9295;1.8704,-.8377,2.6889;-3.4127,-2.8715,.1633;.5881,2.2796,-1.4896;.7472,1.794,.2071;2.7287,1.453,-.6036;-1.2762,3.5977,-1.7735;-3.9969,.7512,1.2163;2.9263,-3.4076,-1.4612;4.9933,-2.1689,-.9164;-3.6514,4.1571,-1.371;-5.02,2.7281,.1393;.5745,-3.5113,-1.8315;-.357,-2.3734,-.8414;-.1194,-2.0446,-2.5461;6.1386,-.1141,-.4136;5.394,1.3453,-1.0827;5.1763,.9513,.6203;.4704,-1.7052,1.328;2.4932,-1.6869,2.4117;1.6866,-.8621,3.7665;2.4005,.0868,2.4478;-2.6018,-3.5156,-.1874;-4.2556,-2.9262,-.5261;-3.7292,-3.1736,1.1655; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 dimoxystrobin CONF7 octanol 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 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 1 1 1 1 1 1 1 1 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 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 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 684 A 660 A 660 1040 684 87 87 2134.2968581679 46 46 46 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 -0.0529069899 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.994125 0.000000 3.830330 4.579614 0.000000 3.479310 1.385404 3.417518 0.000000 3.291961 4.088663 2.271823 2.743966 0.000000 2.392490 3.846041 3.352885 3.587195 4.166890 0.000000 1.437500 4.543935 3.340194 4.000365 3.699562 1.506879 0.000000 2.943921 2.738191 2.934035 2.476137 3.693929 1.409245 2.549157 0.000000 1.371089 4.911853 4.291261 4.204318 3.229406 3.668700 2.421853 4.165005 0.000000 2.345811 4.882060 5.141772 4.268143 3.521057 4.696317 3.674926 4.917808 1.410098 0.000000 2.438901 6.143155 4.496535 5.293816 3.706366 4.316659 2.852245 4.999931 1.393086 2.441528 0.000000 3.525985 4.785284 4.470597 4.788820 5.544840 1.396114 2.504329 2.416412 4.791965 5.859386 5.321888 0.000000 3.708469 7.171353 5.468515 6.255420 4.352431 5.703837 4.252556 6.297472 2.429778 2.837977 1.403461 6.724932 0.000000 4.272354 2.929556 3.843443 3.112538 4.837316 2.427361 3.823029 1.399056 5.534464 6.208289 6.391395 2.776197 7.696203 0.000000 3.613275 6.111071 5.985806 5.398020 4.172328 5.968522 4.810199 6.208649 2.393706 1.391486 2.771126 7.130854 2.422149 7.523948 0.000000 2.858483 2.239117 2.388663 1.281984 2.423036 2.525997 2.979988 1.486541 3.741584 4.226809 4.646361 3.792172 5.759409 2.486078 5.404514 0.000000 4.149253 7.143625 6.133940 6.286288 4.547475 6.397260 5.051114 6.804173 2.780286 2.439600 2.404441 7.509114 1.393125 8.182173 1.399182 6.069698 0.000000 4.696861 4.903543 5.108190 5.148707 6.360140 2.429687 3.797407 2.798923 6.022188 6.979931 6.645770 1.393655 8.047991 2.408905 8.301776 4.285026 8.775971 0.000000 4.998569 4.107662 4.843766 4.457318 6.062811 2.807585 4.313465 2.426332 6.333798 7.130248 7.102724 2.410716 8.473101 1.392032 8.474480 3.774444 9.072882 1.392979 0.000000 2.749439 3.948469 5.562115 3.677865 3.919925 4.777109 4.177273 4.722160 2.528980 1.505523 3.816088 5.901827 4.343384 5.817379 2.538424 4.014665 3.830378 6.814240 6.778833 0.000000 4.956830 8.512808 6.168439 7.525123 5.370800 6.663737 5.184684 7.360424 3.804968 4.346389 2.518247 7.567451 1.508578 8.744292 3.817647 6.902930 2.535386 8.915988 9.440071 5.851648 0.000000 3.121273 3.622768 1.237095 2.358272 1.339527 3.180143 3.094900 2.578174 3.563070 4.181804 4.083414 4.496182 5.040281 3.657109 5.096322 1.513637 5.472458 5.187331 4.844289 4.435028 5.997263 0.000000 4.244155 5.536234 2.809927 4.179427 1.454935 5.233315 4.520856 4.948436 3.809979 4.124258 3.791300 6.557237 4.062016 6.102014 4.351914 3.800406 4.326160 7.460247 7.262832 4.872222 4.761375 2.448288 0.000000 5.055117 1.436109 5.704767 2.306635 4.824163 5.250117 5.820804 4.169007 5.759904 5.394504 7.048372 6.183247 7.909973 4.270136 6.470923 3.476457 7.644067 6.257384 5.397878 4.216702 9.315184 4.659053 6.198982 0.000000 2.080978 5.465066 4.281401 5.042351 4.692380 2.151057 1.093605 3.444136 2.822766 4.126150 2.969517 2.585001 4.330960 4.577675 5.159277 4.052407 5.254078 3.977602 4.794046 4.740915 5.103151 4.155537 5.368598 6.728504 0.000000 2.080760 4.990939 2.608498 4.175944 3.223613 2.141071 1.094643 2.899541 2.618538 3.928946 2.653182 3.161340 3.965450 4.185711 4.878445 3.050452 4.904113 4.370684 4.782433 4.653206 4.714940 2.634615 3.787698 6.250945 1.772034 0.000000 2.715185 6.493078 4.286430 5.643871 4.067444 4.027674 2.545242 4.894554 2.155609 3.423452 1.082717 4.872834 2.146090 6.242045 3.853813 4.781924 3.381419 6.224020 6.809348 4.683594 2.696120 4.158329 4.101766 7.550318 2.459789 2.167966 0.000000 3.784626 5.712744 5.125675 5.681343 6.150445 2.144308 2.683841 3.397849 4.912621 6.068722 5.255338 1.084891 6.628992 3.861033 7.262330 4.666405 7.511850 2.149848 3.393147 6.271713 7.347394 5.206618 7.034676 7.082859 2.300773 3.357107 4.691230 0.000000 4.966420 2.673659 4.110893 2.944269 4.967031 3.405596 4.693207 2.147299 6.144131 6.655935 7.061542 3.859224 8.295220 1.083038 7.934731 2.671555 8.670073 3.391216 2.148962 6.129662 9.384347 3.854518 6.254470 3.817637 5.538959 4.961055 7.002738 4.944049 0.000000 4.479613 6.440343 6.796425 5.817801 4.804129 6.821511 5.765850 6.937206 3.379549 2.136888 3.856948 7.995923 3.400394 8.190001 1.085845 6.038023 2.151412 9.104927 9.191665 2.736777 4.684988 5.819100 4.994275 6.565752 6.149113 5.881190 4.939617 8.175081 8.508489 0.000000 5.233665 8.100078 7.022537 7.220839 5.369228 7.473441 6.116145 7.858993 3.865221 3.413614 3.392909 8.582785 2.150941 9.234556 2.154387 7.063772 1.085029 9.856022 10.147284 4.692010 2.749700 6.390939 4.952085 8.504178 6.286751 5.915792 4.283023 8.561220 9.690149 2.470593 0.000000 5.604735 5.888421 6.089558 6.214459 7.418469 3.407754 4.654114 3.883279 6.909803 7.897404 7.465313 2.150484 8.866997 3.394456 9.209574 5.369403 9.645712 1.084381 2.154347 7.742053 9.665315 6.242295 8.480674 7.198111 4.638187 5.236662 6.971908 2.473199 4.291131 10.024896 10.721765 0.000000 6.053507 4.677232 5.687267 5.172561 6.957925 3.891796 5.397562 3.405538 7.391014 8.134574 8.182050 3.396765 9.547758 2.148274 9.486984 4.633712 10.124522 2.155211 1.084236 7.688005 10.515730 5.726686 8.166600 5.825837 5.857070 5.842728 7.887992 4.293130 2.472854 10.166203 11.196500 2.489168 0.000000 3.827895 4.565217 6.434555 4.357451 4.578900 5.853706 5.258350 5.713467 3.434090 2.150857 4.591566 6.973821 4.848830 6.743891 2.641857 4.894645 4.039036 7.844268 7.743946 1.092060 6.336926 5.267388 5.409399 4.504095 5.800920 5.686097 5.549050 7.346128 6.953823 2.382933 4.707932 8.767808 8.608896 0.000000 2.727293 2.964472 4.894071 2.628673 3.290731 4.364007 4.026425 4.017753 2.845578 2.159478 4.167333 5.569509 4.844115 5.033686 3.260531 3.142188 4.466310 6.345299 6.117585 1.093356 6.322233 3.701216 4.447833 3.254957 4.792073 4.436928 4.921386 6.112934 5.219757 3.497666 5.354777 7.333576 6.980759 1.772805 0.000000 2.735715 3.991608 6.020452 4.035765 4.687246 4.576813 4.101192 4.672784 2.843749 2.159490 4.162601 5.511429 4.846859 5.672860 3.268360 4.290507 4.475438 6.388593 6.460636 1.094818 6.327849 4.956031 5.729005 4.344015 4.507261 4.802754 4.911061 5.811268 6.083347 3.508656 5.367586 7.233074 7.348912 1.772898 1.752313 0.000000 5.839308 9.266865 7.056265 8.268132 6.050983 7.677025 6.200848 8.314231 4.590134 4.863702 3.430856 8.614563 2.161776 9.706889 4.042166 7.753579 2.646748 9.961772 10.453065 6.348840 1.092297 6.825414 5.326076 9.958184 6.139704 5.752742 3.757579 8.402749 10.302153 4.718487 2.405599 10.724050 11.528188 6.671605 6.890690 6.887501 0.000000 5.159192 8.953935 6.629375 8.056352 6.085898 6.716200 5.222516 7.592042 4.143131 4.847920 2.814156 7.446695 2.160618 8.949599 4.467860 7.339582 3.277464 8.824274 9.498477 6.325597 1.094882 6.538200 5.604139 9.843459 4.912772 4.843357 2.710160 7.074034 9.686464 5.368757 3.540916 9.476783 10.576252 6.882916 6.852904 6.635614 1.769754 0.000000 5.176917 8.553871 5.659591 7.459871 5.096422 6.611672 5.204110 7.237672 4.157117 4.839923 2.848097 7.534707 2.158643 8.589803 4.438652 6.752498 3.239869 8.836664 9.306181 6.315440 1.095380 5.668102 4.290487 9.412489 5.221896 4.527494 2.782178 7.373520 9.194722 5.328743 3.482925 9.600632 10.361147 6.863101 6.618802 6.859055 1.769233 1.761548 0.000000 3.135108 3.676684 3.152297 2.442622 1.009480 4.381899 3.908946 3.873847 2.995426 2.907959 3.756190 5.776734 4.329813 5.009944 3.596492 2.527976 4.247764 6.590585 6.267657 3.077404 5.538983 2.022688 2.136529 4.218504 4.881720 3.684744 4.336496 6.386729 5.099308 4.087668 5.070420 7.657719 7.156244 3.640769 2.416079 3.933402 6.139534 6.273695 5.450073 0.000000 4.561919 5.949052 3.853774 4.648614 2.074315 5.944858 5.098048 5.701016 3.850226 3.843980 3.820725 7.295302 3.755488 6.897600 3.758582 4.483760 3.715210 8.258683 8.084613 4.652097 4.499724 3.313702 1.089037 6.429533 5.880719 4.475001 4.359645 7.723424 7.035255 4.259963 4.190348 9.285383 9.005825 5.001393 4.379222 5.615434 4.872919 5.460771 4.167507 2.294875 0.000000 5.188646 5.956794 2.950558 4.571675 2.111311 5.866354 5.336577 5.418817 4.873665 5.172064 4.842231 7.154676 5.084803 6.417005 5.381699 4.242244 5.342472 7.930108 7.605481 5.802189 5.638558 2.843313 1.093407 6.559280 6.221210 4.539416 5.054036 7.704477 6.434898 5.945171 5.879787 8.948786 8.427593 6.292232 5.262414 6.671475 6.152535 6.490948 5.036341 2.852388 1.779483 0.000000 4.120020 6.083183 2.742665 4.770433 2.103218 5.035826 4.151704 5.019717 3.636772 4.256602 3.268049 6.266411 3.568679 6.236519 4.464953 4.130786 4.162235 7.271331 7.257196 5.236048 4.037252 2.719416 1.092560 6.911154 4.857595 3.266270 3.359331 6.607839 6.548614 5.269424 4.809204 8.232656 8.207885 5.881479 4.947215 5.985914 4.711862 4.796809 3.433956 2.861844 1.776486 1.774545 0.000000 4.873466 2.090045 5.938179 2.582713 4.656540 5.563351 5.864369 4.645467 5.352861 4.748990 6.662254 6.600895 7.380082 5.017031 5.705191 3.781755 6.951565 6.872299 6.165537 3.479363 8.826275 4.779386 5.953576 1.093387 6.742020 6.289914 7.298910 7.407534 4.703443 5.673889 7.747899 7.834086 6.703654 3.576581 2.602101 3.726802 9.381689 9.400144 9.005777 3.874565 6.004832 6.408149 6.703997 0.000000 5.626490 2.017941 6.558723 3.215864 5.825243 5.654414 6.357698 4.642289 6.433275 6.071441 7.767206 6.395691 8.679050 4.523026 7.193263 4.248096 8.412955 6.317734 5.447624 4.783493 10.108302 5.563522 7.226827 1.090293 7.175638 6.917084 8.244044 7.279686 4.077531 7.258467 9.288076 7.159029 5.744443 5.037539 3.950167 4.686739 10.768536 10.567466 10.262105 5.221495 7.464136 7.615578 7.888330 1.788130 0.000000 5.796302 2.089473 5.779870 2.594912 4.963368 5.856190 6.467984 4.629371 6.447499 6.099136 7.658708 6.818315 8.473527 4.604363 7.088141 3.796258 8.206656 6.804733 5.799012 5.026633 9.828005 4.809809 6.255644 1.093480 7.444815 6.755242 8.138752 7.778484 3.934247 7.158816 9.023591 7.757500 6.127790 5.255256 4.004854 5.299093 10.451218 10.426297 9.829529 4.451864 6.517774 6.437311 7.060243 1.793955 1.788809 0.000000 C19H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-.519,-1.0532;2.5058,2.1918,-.4115;.6883,-.713,2.6268;1.5864,1.8661,.5723;-.6526,.959,1.8734;1.7066,-1.57,-.4506;.2095,-1.7277,-.5193;2.31,-.4715,.1936;-1.7015,-.2929,-.9126;-2.1368,.9852,-1.3194;-2.5963,-1.2296,-.4002;2.5214,-2.5558,-1.0105;-3.956,-.9143,-.2532;3.7049,-.3936,.2667;-3.4888,1.2785,-1.17;1.4957,.6094,.8088;-4.3926,.3506,-.6409;3.9101,-2.4785,-.9224;4.5034,-1.3949,-.2787;-1.1541,1.9796,-1.8779;-4.9017,-1.9379,.3245;.4735,.2338,1.86;-1.7562,.6646,2.7747;2.5196,3.6144,-.6082;-.0595,-2.5761,-1.1547;-.1895,-1.9123,.4831;-2.2543,-2.2135,-.105;2.0595,-3.3944,-1.5208;4.1623,.4531,.7637;-3.8462,2.2583,-1.4721;-5.4389,.618,-.5357;4.5237,-3.2581,-1.3601;5.5828,-1.3247,-.2043;-1.6557,2.9123,-2.1446;-.3631,2.2063,-1.1579;-.6565,1.5887,-2.7713;-5.9301,-1.57,.335;-4.8802,-2.8672,-.254;-4.6238,-2.1926,1.3529;-.7758,1.662,1.1596;-2.6095,1.2759,2.4843;-1.4886,.8885,3.8109;-2.034,-.3899,2.7076;1.5353,3.9705,-.9242;3.2492,3.7864,-1.3999;2.8317,4.127,.3058; 0.3706874 0.1766609 0.1583547 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.45D-07 NBFU= 656 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= 679 679 679 679 679 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76360792025 -1072.76360792002 0.000000000222 -1072.76360792 2 1.068178077710e+03 -6.769099780330e+03 2.493912003605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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 3.8349 323.30 0.0148 0.000 87 88 0.70402 -1072.62267649 2 Singlet-A 4.5204 274.27 0.0102 0.000 85 88 -0.14989 86 88 0.67147 3 Singlet-A 4.6070 269.12 0.1252 0.000 81 88 -0.14701 82 88 0.10137 84 88 -0.19290 85 88 0.60545 86 88 0.16553 4 Singlet-A 4.6814 264.84 0.0426 0.000 81 88 0.11507 82 88 -0.26411 83 88 0.15187 84 88 0.53205 85 88 0.26937 5 Singlet-A 4.7379 261.69 0.0530 0.000 87 89 0.66822 6 Singlet-A 4.8038 258.10 0.0046 0.000 81 88 -0.19396 82 88 0.43046 83 88 -0.28080 84 88 0.34952 85 90 -0.14604 7 Singlet-A 4.8924 253.42 0.0336 0.000 86 92 0.18672 87 89 0.14470 87 90 0.55265 87 91 0.33114 8 Singlet-A 4.9514 250.40 0.0529 0.000 80 88 0.13537 81 88 -0.15102 82 88 0.30070 83 88 0.59270 9 Singlet-A 4.9867 248.63 0.0264 0.000 86 92 0.18996 87 90 -0.40926 87 91 0.52589 10 Singlet-A 5.2495 236.18 0.0220 0.000 80 88 -0.36103 81 88 0.40842 82 88 0.23427 82 89 -0.11254 85 89 -0.24388 85 90 -0.20221 PT49561.900S Mon May 2 06:07:12 2022 -19.17910 -19.15651 -19.10339 -14.38006 -14.34660 -10.28670 -10.23317 -10.23259 -10.22957 -10.21351 -10.19864 -10.19709 -10.19542 -10.18238 -10.18153 -10.18034 -10.17966 -10.17843 -10.17754 -10.17027 -10.16696 -10.16283 -10.15970 -10.15837 -1.10669 -1.06990 -1.05143 -0.93611 -0.89914 -0.86757 -0.85777 -0.79507 -0.77921 -0.76440 -0.74023 -0.73058 -0.71711 -0.69869 -0.68767 -0.65158 -0.64366 -0.61369 -0.60576 -0.59216 -0.57936 -0.57747 -0.53539 -0.53451 -0.52056 -0.49764 -0.49331 -0.48187 -0.47731 -0.47387 -0.47013 -0.46055 -0.45383 -0.44556 -0.44201 -0.43371 -0.42100 -0.41918 -0.41751 -0.41007 -0.40020 -0.39727 -0.39695 -0.39511 -0.39162 -0.38274 -0.37608 -0.37101 -0.36744 -0.36332 -0.35421 -0.35323 -0.34485 -0.32839 -0.32153 -0.30167 -0.28368 -0.27533 -0.26749 -0.26077 -0.25119 -0.24568 -0.22214 -0.05820 -0.02509 -0.02105 -0.01245 0.00107 0.00363 0.01248 0.01463 0.02324 0.02728 0.02784 0.03530 0.03774 0.04025 0.04403 0.04598 0.04898 0.05409 0.05640 0.06028 0.06413 0.06714 0.06814 0.07429 0.07691 0.07795 0.08315 0.08807 0.08953 0.09387 0.09854 0.10410 0.10462 0.10744 0.11274 0.11675 0.11828 0.12014 0.12486 0.12762 0.13098 0.13378 0.13488 0.13662 0.14277 0.14559 0.14865 0.15054 0.15634 0.15791 0.16129 0.16382 0.16557 0.16703 0.17067 0.17277 0.17468 0.17875 0.18165 0.18367 0.18660 0.18958 0.19404 0.19591 0.19699 0.20157 0.20383 0.20464 0.20943 0.21169 0.21377 0.21658 0.22007 0.22192 0.22252 0.22487 0.22859 0.22978 0.23337 0.23506 0.23609 0.24048 0.24233 0.24477 0.24763 0.24860 0.25179 0.25336 0.25538 0.26126 0.26161 0.26350 0.26984 0.27333 0.27525 0.27804 0.27972 0.28202 0.28697 0.29092 0.29520 0.29600 0.30075 0.30545 0.30634 0.30942 0.31278 0.31736 0.32120 0.32405 0.32579 0.33212 0.33308 0.33463 0.34044 0.34529 0.35368 0.35456 0.35707 0.36001 0.36470 0.36799 0.36911 0.37490 0.38055 0.38394 0.38617 0.39222 0.39935 0.40413 0.41091 0.41963 0.42471 0.42772 0.43392 0.44203 0.44621 0.45144 0.45402 0.45921 0.47336 0.48560 0.48900 0.49178 0.49851 0.50385 0.50674 0.51472 0.51895 0.52398 0.53122 0.53675 0.54163 0.54754 0.55319 0.55421 0.56309 0.56762 0.57155 0.57282 0.57866 0.58044 0.58474 0.59640 0.60048 0.60475 0.60980 0.61553 0.62067 0.62302 0.63387 0.63411 0.64265 0.64525 0.65143 0.65271 0.65558 0.66305 0.66832 0.67337 0.67674 0.68286 0.68591 0.69206 0.70159 0.70432 0.70859 0.71015 0.71478 0.71902 0.72359 0.72427 0.72789 0.73314 0.73853 0.74080 0.74439 0.74695 0.75212 0.75987 0.76393 0.76638 0.76890 0.77435 0.77770 0.78702 0.78949 0.79765 0.80391 0.80743 0.81620 0.82671 0.83330 0.83597 0.85395 0.85946 0.86384 0.86886 0.88472 0.89197 0.89729 0.90918 0.91312 0.92295 0.93450 0.93641 0.94619 0.95346 0.96425 0.96736 0.97668 0.98037 0.99066 0.99629 1.00680 1.01246 1.01659 1.02440 1.02638 1.02885 1.03785 1.05149 1.05666 1.06280 1.07045 1.07365 1.08229 1.08432 1.09193 1.09761 1.11022 1.12508 1.12789 1.14285 1.15000 1.16164 1.17526 1.17810 1.18319 1.19675 1.21020 1.22300 1.23312 1.24951 1.26071 1.26683 1.27934 1.29470 1.30201 1.31731 1.33919 1.34095 1.35138 1.35703 1.36395 1.37602 1.38118 1.39721 1.41077 1.41686 1.42688 1.44350 1.45251 1.45587 1.47030 1.47386 1.47677 1.48632 1.49443 1.49863 1.51203 1.52312 1.53080 1.53706 1.54371 1.54537 1.55406 1.55991 1.56268 1.57076 1.57592 1.58128 1.58383 1.58619 1.59388 1.59527 1.59989 1.60532 1.61263 1.61502 1.62339 1.63214 1.63624 1.64754 1.66028 1.66376 1.66913 1.67688 1.68080 1.69101 1.69388 1.69951 1.70215 1.71196 1.72207 1.72721 1.73766 1.74590 1.75341 1.76144 1.76272 1.78076 1.78619 1.79638 1.80489 1.80862 1.82219 1.82947 1.83621 1.84372 1.84491 1.85331 1.86185 1.87316 1.87733 1.89287 1.90389 1.90620 1.90991 1.91779 1.92729 1.93387 1.94130 1.94850 1.95030 1.97043 1.97428 1.97951 1.98883 2.00527 2.00720 2.01793 2.02901 2.03460 2.05228 2.05802 2.05931 2.06578 2.08206 2.08961 2.09667 2.11248 2.11601 2.12639 2.13761 2.14419 2.14571 2.15477 2.16037 2.16887 2.17632 2.20543 2.21980 2.22316 2.24756 2.27462 2.28224 2.29337 2.30583 2.30759 2.32606 2.34427 2.35250 2.36032 2.36548 2.39809 2.41083 2.41719 2.42422 2.43156 2.43874 2.44872 2.46241 2.47516 2.48295 2.49334 2.50528 2.51463 2.52337 2.53568 2.54132 2.54717 2.55764 2.56212 2.56964 2.57919 2.58947 2.59496 2.59985 2.60848 2.61287 2.62793 2.63400 2.65139 2.66200 2.66572 2.67928 2.69382 2.69885 2.70252 2.70875 2.71909 2.72541 2.73923 2.74808 2.75185 2.75890 2.76606 2.77634 2.78136 2.79209 2.79827 2.80920 2.81625 2.82598 2.83041 2.84353 2.84928 2.85778 2.86499 2.86901 2.88045 2.88624 2.89304 2.91261 2.91387 2.93219 2.94068 2.94828 2.95971 2.97369 2.98425 2.99076 2.99267 3.00543 3.01977 3.03136 3.04520 3.05177 3.07481 3.08208 3.11300 3.12171 3.13164 3.14262 3.15309 3.15762 3.19785 3.20664 3.21426 3.23492 3.24131 3.26048 3.27402 3.29015 3.32181 3.35554 3.37316 3.38893 3.39635 3.42596 3.43392 3.44611 3.46513 3.54790 3.55979 3.58620 3.58770 3.60436 3.62659 3.64696 3.68944 3.70851 3.76794 3.78458 3.79167 3.80067 3.80392 3.81101 3.82536 3.83634 3.84888 3.86181 3.89079 3.93195 4.00065 4.03308 4.04450 4.06127 4.07611 4.09511 4.10992 4.14891 4.18696 4.22880 4.24984 4.30072 4.31317 4.36423 4.39468 4.40382 4.71174 4.85353 4.86658 4.87302 4.97768 5.06417 5.15602 5.19901 5.26416 5.47355 5.49551 5.74351 5.82828 5.83631 23.61250 23.66386 23.87102 23.89313 23.92737 23.93626 23.95379 23.95828 23.96370 23.97661 23.98235 23.98851 24.02439 24.07492 24.08223 24.09605 24.10478 24.18539 24.18821 35.56659 35.63888 49.92393 50.01269 50.04970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H H 0.056556 0.085109 -0.384452 -0.155415 -0.054033 -0.182096 -0.432542 0.561973 0.005235 0.632256 0.086167 -0.216289 0.047626 -0.003251 -0.524460 0.005508 -0.698505 -0.260379 -0.177342 -0.458869 -0.505084 -0.714276 -0.297377 -0.269498 0.196916 0.214515 0.160943 0.156331 0.169102 0.147939 0.140837 0.162945 0.162555 0.156757 0.157929 0.178206 0.153341 0.172054 0.170189 0.296987 0.179356 0.179924 0.177793 0.166356 0.181288 0.171173 -0.00000 -1.7921 1.8395 -2.4051 3.5185 -124.5172 -121.4544 -155.4416 1.8512 -11.7111 6.0079 9.2872 12.3500 -21.6372 1.8512 -11.7111 6.0079 40.6335 34.6716 -11.1821 22.8951 4.5928 12.3389 -13.8331 27.2886 -33.7886 16.1229 -5934.2487 -2223.4059 -1614.9805 -15.7586 -91.0892 105.0716 1.8116 -102.6245 46.7335 -1326.1370 -1400.6628 -653.2188 17.1318 -71.2017 13.0478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2022-05-02T00:00:00.000 0 Electronic spectrum dimoxystrobin CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.7636079 RMSD=9.120e-09 PG=C01 [X(C19H22N2O3)] 0 0.3538601661 0.2443032942 -1.1244891249 0 -3.007329366 -1.4938813035 0.1538519415 0 -0.1337503714 1.1282666619 2.5704086766 0 -1.9187481309 -1.3225531094 0.9934835131 0 0.6239493091 -0.919523162 1.9430125919 0 -1.274839558 1.8786141397 -0.4917365951 0 0.1911433622 1.6135965408 -0.7183293989 0 -2.0555470774 1.0657363262 0.3542526287 0 1.6014033652 -0.3224534389 -1.0764499195 0 1.6370191483 -1.7080630234 -1.3356669514 0 2.7649816337 0.3863759967 -0.7860451753 0 -1.8710773898 2.9796260954 -1.1093195401 0 4.0043416902 -0.2688866631 -0.7203074875 0 -3.4026055838 1.3796832995 0.5645598478 0 2.875019292 -2.3399449108 -1.2699938065 0 -1.4774665723 -0.119806742 1.0399026849 0 4.0469822046 -1.6401000114 -0.9626969604 0 -3.2101062201 3.2940938536 -0.8848536067 0 -3.9773348587 2.4927769182 -0.0424513283 0 0.3685747866 -2.4533673812 -1.6553088273 0 5.2472823932 0.5164877377 -0.3825315352 0 -0.2690627836 0.0788157944 1.9295125539 0 1.8704384111 -0.8376607643 2.6889344234 0 -3.4127359429 -2.8715475515 0.1633147923 0 0.5880911609 2.2795634311 -1.489622642 0 0.7471858468 1.794012022 0.2071488298 0 2.7287209333 1.4529933186 -0.6035936078 0 -1.2761915524 3.5976795025 -1.7734804364 0 -3.9968772808 0.7511957428 1.2163387591 0 2.926251208 -3.4075969126 -1.461182925 0 4.9933020021 -2.1688973793 -0.9164334937 0 -3.6514406359 4.1570824209 -1.3710185661 0 -5.0199857873 2.7281448476 0.1393392954 0 0.5745488065 -3.5112584373 -1.8314793712 0 -0.3570399922 -2.3734400416 -0.8413539552 0 -0.1194127776 -2.0446444558 -2.5460614419 0 6.1386474065 -0.1140794312 -0.4136295163 0 5.3940222744 1.3453396881 -1.0827022147 0 5.176326468 0.9512890133 0.6203496619 0 0.4704106752 -1.705184515 1.3280229291 0 2.4932293813 -1.6869346356 2.4116839928 0 1.6866027373 -0.8620783097 3.7664993622 0 2.4005021846 0.0867622629 2.4477650843 0 -2.6017504052 -3.5156009122 -0.187387615 0 -4.2556172902 -2.9261934035 -0.5261087075 0 -3.7291631903 -3.1736025802 1.1654798292 Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3539,.2443,-1.1245;-3.0073,-1.4939,.1539;-.1338,1.1283,2.5704;-1.9187,-1.3226,.9935;.6239,-.9195,1.943;-1.2748,1.8786,-.4917;.1911,1.6136,-.7183;-2.0555,1.0657,.3543;1.6014,-.3225,-1.0764;1.637,-1.7081,-1.3357;2.765,.3864,-.786;-1.8711,2.9796,-1.1093;4.0043,-.2689,-.7203;-3.4026,1.3797,.5646;2.875,-2.3399,-1.27;-1.4775,-.1198,1.0399;4.047,-1.6401,-.9627;-3.2101,3.2941,-.8849;-3.9773,2.4928,-.0425;.3686,-2.4534,-1.6553;5.2473,.5165,-.3825;-.2691,.0788,1.9295;1.8704,-.8377,2.6889;-3.4127,-2.8715,.1633;.5881,2.2796,-1.4896;.7472,1.794,.2071;2.7287,1.453,-.6036;-1.2762,3.5977,-1.7735;-3.9969,.7512,1.2163;2.9263,-3.4076,-1.4612;4.9933,-2.1689,-.9164;-3.6514,4.1571,-1.371;-5.02,2.7281,.1393;.5745,-3.5113,-1.8315;-.357,-2.3734,-.8414;-.1194,-2.0446,-2.5461;6.1386,-.1141,-.4136;5.394,1.3453,-1.0827;5.1763,.9513,.6203;.4704,-1.7052,1.328;2.4932,-1.6869,2.4117;1.6866,-.8621,3.7665;2.4005,.0868,2.4478;-2.6018,-3.5156,-.1874;-4.2556,-2.9262,-.5261;-3.7292,-3.1736,1.1655; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octan #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dimoxystrobin CONF7 octanol 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 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 1 1 1 1 1 1 1 1 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 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 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 1278 A 1134 A 1134 1634 1278 87 87 2134.2968581679 46 46 46 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 -0.0529069899 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.994125 0.000000 3.830330 4.579614 0.000000 3.479310 1.385404 3.417518 0.000000 3.291961 4.088663 2.271823 2.743966 0.000000 2.392490 3.846041 3.352885 3.587195 4.166890 0.000000 1.437500 4.543935 3.340194 4.000365 3.699562 1.506879 0.000000 2.943921 2.738191 2.934035 2.476137 3.693929 1.409245 2.549157 0.000000 1.371089 4.911853 4.291261 4.204318 3.229406 3.668700 2.421853 4.165005 0.000000 2.345811 4.882060 5.141772 4.268143 3.521057 4.696317 3.674926 4.917808 1.410098 0.000000 2.438901 6.143155 4.496535 5.293816 3.706366 4.316659 2.852245 4.999931 1.393086 2.441528 0.000000 3.525985 4.785284 4.470597 4.788820 5.544840 1.396114 2.504329 2.416412 4.791965 5.859386 5.321888 0.000000 3.708469 7.171353 5.468515 6.255420 4.352431 5.703837 4.252556 6.297472 2.429778 2.837977 1.403461 6.724932 0.000000 4.272354 2.929556 3.843443 3.112538 4.837316 2.427361 3.823029 1.399056 5.534464 6.208289 6.391395 2.776197 7.696203 0.000000 3.613275 6.111071 5.985806 5.398020 4.172328 5.968522 4.810199 6.208649 2.393706 1.391486 2.771126 7.130854 2.422149 7.523948 0.000000 2.858483 2.239117 2.388663 1.281984 2.423036 2.525997 2.979988 1.486541 3.741584 4.226809 4.646361 3.792172 5.759409 2.486078 5.404514 0.000000 4.149253 7.143625 6.133940 6.286288 4.547475 6.397260 5.051114 6.804173 2.780286 2.439600 2.404441 7.509114 1.393125 8.182173 1.399182 6.069698 0.000000 4.696861 4.903543 5.108190 5.148707 6.360140 2.429687 3.797407 2.798923 6.022188 6.979931 6.645770 1.393655 8.047991 2.408905 8.301776 4.285026 8.775971 0.000000 4.998569 4.107662 4.843766 4.457318 6.062811 2.807585 4.313465 2.426332 6.333798 7.130248 7.102724 2.410716 8.473101 1.392032 8.474480 3.774444 9.072882 1.392979 0.000000 2.749439 3.948469 5.562115 3.677865 3.919925 4.777109 4.177273 4.722160 2.528980 1.505523 3.816088 5.901827 4.343384 5.817379 2.538424 4.014665 3.830378 6.814240 6.778833 0.000000 4.956830 8.512808 6.168439 7.525123 5.370800 6.663737 5.184684 7.360424 3.804968 4.346389 2.518247 7.567451 1.508578 8.744292 3.817647 6.902930 2.535386 8.915988 9.440071 5.851648 0.000000 3.121273 3.622768 1.237095 2.358272 1.339527 3.180143 3.094900 2.578174 3.563070 4.181804 4.083414 4.496182 5.040281 3.657109 5.096322 1.513637 5.472458 5.187331 4.844289 4.435028 5.997263 0.000000 4.244155 5.536234 2.809927 4.179427 1.454935 5.233315 4.520856 4.948436 3.809979 4.124258 3.791300 6.557237 4.062016 6.102014 4.351914 3.800406 4.326160 7.460247 7.262832 4.872222 4.761375 2.448288 0.000000 5.055117 1.436109 5.704767 2.306635 4.824163 5.250117 5.820804 4.169007 5.759904 5.394504 7.048372 6.183247 7.909973 4.270136 6.470923 3.476457 7.644067 6.257384 5.397878 4.216702 9.315184 4.659053 6.198982 0.000000 2.080978 5.465066 4.281401 5.042351 4.692380 2.151057 1.093605 3.444136 2.822766 4.126150 2.969517 2.585001 4.330960 4.577675 5.159277 4.052407 5.254078 3.977602 4.794046 4.740915 5.103151 4.155537 5.368598 6.728504 0.000000 2.080760 4.990939 2.608498 4.175944 3.223613 2.141071 1.094643 2.899541 2.618538 3.928946 2.653182 3.161340 3.965450 4.185711 4.878445 3.050452 4.904113 4.370684 4.782433 4.653206 4.714940 2.634615 3.787698 6.250945 1.772034 0.000000 2.715185 6.493078 4.286430 5.643871 4.067444 4.027674 2.545242 4.894554 2.155609 3.423452 1.082717 4.872834 2.146090 6.242045 3.853813 4.781924 3.381419 6.224020 6.809348 4.683594 2.696120 4.158329 4.101766 7.550318 2.459789 2.167966 0.000000 3.784626 5.712744 5.125675 5.681343 6.150445 2.144308 2.683841 3.397849 4.912621 6.068722 5.255338 1.084891 6.628992 3.861033 7.262330 4.666405 7.511850 2.149848 3.393147 6.271713 7.347394 5.206618 7.034676 7.082859 2.300773 3.357107 4.691230 0.000000 4.966420 2.673659 4.110893 2.944269 4.967031 3.405596 4.693207 2.147299 6.144131 6.655935 7.061542 3.859224 8.295220 1.083038 7.934731 2.671555 8.670073 3.391216 2.148962 6.129662 9.384347 3.854518 6.254470 3.817637 5.538959 4.961055 7.002738 4.944049 0.000000 4.479613 6.440343 6.796425 5.817801 4.804129 6.821511 5.765850 6.937206 3.379549 2.136888 3.856948 7.995923 3.400394 8.190001 1.085845 6.038023 2.151412 9.104927 9.191665 2.736777 4.684988 5.819100 4.994275 6.565752 6.149113 5.881190 4.939617 8.175081 8.508489 0.000000 5.233665 8.100078 7.022537 7.220839 5.369228 7.473441 6.116145 7.858993 3.865221 3.413614 3.392909 8.582785 2.150941 9.234556 2.154387 7.063772 1.085029 9.856022 10.147284 4.692010 2.749700 6.390939 4.952085 8.504178 6.286751 5.915792 4.283023 8.561220 9.690149 2.470593 0.000000 5.604735 5.888421 6.089558 6.214459 7.418469 3.407754 4.654114 3.883279 6.909803 7.897404 7.465313 2.150484 8.866997 3.394456 9.209574 5.369403 9.645712 1.084381 2.154347 7.742053 9.665315 6.242295 8.480674 7.198111 4.638187 5.236662 6.971908 2.473199 4.291131 10.024896 10.721765 0.000000 6.053507 4.677232 5.687267 5.172561 6.957925 3.891796 5.397562 3.405538 7.391014 8.134574 8.182050 3.396765 9.547758 2.148274 9.486984 4.633712 10.124522 2.155211 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-.519,-1.0532;2.5058,2.1918,-.4115;.6883,-.713,2.6268;1.5864,1.8661,.5723;-.6526,.959,1.8734;1.7066,-1.57,-.4506;.2095,-1.7277,-.5193;2.31,-.4715,.1936;-1.7015,-.2929,-.9126;-2.1368,.9852,-1.3194;-2.5963,-1.2296,-.4002;2.5214,-2.5558,-1.0105;-3.956,-.9143,-.2532;3.7049,-.3936,.2667;-3.4888,1.2785,-1.17;1.4957,.6094,.8088;-4.3926,.3506,-.6409;3.9101,-2.4785,-.9224;4.5034,-1.3949,-.2787;-1.1541,1.9796,-1.8779;-4.9017,-1.9379,.3245;.4735,.2338,1.86;-1.7562,.6646,2.7747;2.5196,3.6144,-.6082;-.0595,-2.5761,-1.1547;-.1895,-1.9123,.4831;-2.2543,-2.2135,-.105;2.0595,-3.3944,-1.5208;4.1623,.4531,.7637;-3.8462,2.2583,-1.4721;-5.4389,.618,-.5357;4.5237,-3.2581,-1.3601;5.5828,-1.3247,-.2043;-1.6557,2.9123,-2.1446;-.3631,2.2063,-1.1579;-.6565,1.5887,-2.7713;-5.9301,-1.57,.335;-4.8802,-2.8672,-.254;-4.6238,-2.1926,1.3529;-.7758,1.662,1.1596;-2.6095,1.2759,2.4843;-1.4886,.8885,3.8109;-2.034,-.3899,2.7076;1.5353,3.9705,-.9242;3.2492,3.7864,-1.3999;2.8317,4.127,.3058; 0.3706874 0.1766609 0.1583547 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= 1134 RedAO= T EigKep= 1.15D-06 NBF= 1134 NBsUse= 1126 1.00D-06 EigRej= 8.79D-07 NBFU= 1126 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= 1259 1257 1257 1257 1259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76988401113 -1072.83603343382 -0.066149422690 -1072.83610007769 -0.000066643878 -1072.83628472967 -0.000184651971 -1072.83630801930 -0.000023289634 -1072.83631286404 -0.000004844743 -1072.83631309140 -0.000000227362 -1072.83631313822 -0.000000046811 -1072.83631314026 -0.000000002041 -1072.83631314048 -0.000000000226 -1072.83631314041 0.000000000073 -1072.83631314 11 1.067857823928e+03 -6.769098956056e+03 2.494158727893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243423782 LenY= 4241789220 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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1.47323 1.47869 1.48345 1.48668 1.49216 1.50080 1.50526 1.51240 1.51796 1.52836 1.52941 1.52983 1.53672 1.54226 1.54393 1.55152 1.55540 1.56420 1.56889 1.57408 1.58206 1.58350 1.58833 1.59277 1.60111 1.61296 1.61893 1.62184 1.62292 1.62878 1.63732 1.64510 1.65378 1.65779 1.66412 1.67225 1.68076 1.68214 1.69880 1.70617 1.71427 1.71899 1.72185 1.72832 1.73280 1.74705 1.75360 1.75814 1.76052 1.76897 1.77480 1.78718 1.80102 1.81401 1.82691 1.83147 1.84191 1.84454 1.84790 1.86503 1.88029 1.88460 1.88796 1.89073 1.90242 1.91128 1.91783 1.93326 1.93925 1.95415 1.95730 1.96254 1.96979 1.97268 1.98698 1.99200 1.99724 2.01341 2.02000 2.02463 2.02761 2.03675 2.04000 2.05149 2.05404 2.06384 2.06647 2.07243 2.08183 2.08939 2.09208 2.09585 2.10604 2.10723 2.11444 2.12134 2.12792 2.13197 2.13747 2.15219 2.15744 2.16439 2.17629 2.18106 2.19588 2.20503 2.21091 2.22350 2.22643 2.23945 2.24416 2.26967 2.27971 2.28456 2.29215 2.30810 2.32009 2.32482 2.33779 2.35084 2.35796 2.37164 2.38497 2.40106 2.41023 2.41654 2.42324 2.42977 2.44055 2.45735 2.46749 2.47980 2.49752 2.51399 2.51741 2.52542 2.53257 2.54269 2.54739 2.56471 2.57092 2.58918 2.59221 2.60829 2.61958 2.63036 2.65541 2.66105 2.67110 2.67349 2.69516 2.70821 2.71330 2.73032 2.73629 2.74001 2.74943 2.76293 2.76660 2.77345 2.77978 2.78841 2.79696 2.80207 2.81577 2.82175 2.82553 2.83236 2.83640 2.84379 2.85539 2.85921 2.87426 2.87909 2.88128 2.88173 2.88843 2.89417 2.90144 2.90775 2.91254 2.91494 2.92003 2.92937 2.93275 2.93568 2.94130 2.94452 2.95431 2.96055 2.96756 2.96971 2.97357 2.98625 2.99463 2.99759 3.00568 3.00724 3.01362 3.02406 3.03614 3.05715 3.06941 3.07169 3.07645 3.08496 3.09020 3.09458 3.09675 3.11128 3.11463 3.13084 3.13418 3.14359 3.15048 3.15364 3.16871 3.17237 3.17260 3.17814 3.18964 3.19609 3.21004 3.21100 3.22113 3.22800 3.23308 3.24603 3.24948 3.25775 3.26158 3.26664 3.27267 3.27950 3.28626 3.29372 3.29858 3.30070 3.30563 3.31919 3.32455 3.33110 3.33630 3.34182 3.34438 3.35155 3.36388 3.36446 3.37249 3.37608 3.37965 3.38567 3.39897 3.40435 3.41303 3.41994 3.42497 3.42917 3.43920 3.44369 3.45513 3.46178 3.46591 3.47235 3.47996 3.49307 3.49562 3.50337 3.51433 3.51726 3.52737 3.53080 3.53575 3.54670 3.55419 3.55869 3.56555 3.57346 3.57872 3.58761 3.59236 3.59838 3.60408 3.61072 3.62073 3.62370 3.62784 3.64063 3.64594 3.65477 3.66267 3.67474 3.67652 3.68695 3.69851 3.71119 3.72006 3.73408 3.73662 3.73982 3.74955 3.76361 3.76544 3.77906 3.78415 3.79909 3.81458 3.82510 3.82607 3.83215 3.84470 3.85022 3.86225 3.86889 3.87222 3.88184 3.89322 3.91288 3.93542 3.93777 3.94977 3.95949 3.96506 3.97337 3.99406 4.00934 4.02577 4.04212 4.05364 4.05726 4.07251 4.09582 4.10170 4.11463 4.12048 4.12313 4.14398 4.15230 4.15934 4.17375 4.19457 4.19743 4.20463 4.20589 4.21371 4.23100 4.23977 4.24526 4.25455 4.25655 4.26100 4.27488 4.28190 4.28278 4.28962 4.30648 4.30699 4.32073 4.32121 4.32386 4.33487 4.34296 4.34601 4.35156 4.35442 4.35994 4.36517 4.37182 4.37463 4.37769 4.38417 4.39513 4.39655 4.40847 4.41137 4.41279 4.43232 4.43730 4.44069 4.44468 4.45062 4.45666 4.46707 4.47788 4.48612 4.48921 4.49458 4.50541 4.51027 4.52336 4.52997 4.54040 4.54196 4.55062 4.55701 4.56410 4.56853 4.57493 4.59198 4.60150 4.60983 4.62373 4.63085 4.64331 4.64663 4.65857 4.67074 4.67361 4.68551 4.69679 4.70818 4.72626 4.73491 4.74252 4.75440 4.78018 4.78423 4.79254 4.81030 4.84476 4.84861 4.86863 4.87308 4.88995 4.90268 4.91095 4.92962 4.95115 4.98032 4.98849 4.99184 5.02075 5.06772 5.09558 5.10925 5.12094 5.15537 5.15860 5.16884 5.24579 5.26526 5.29925 5.30453 5.33238 5.35246 5.37521 5.41490 5.43178 5.46116 5.47548 5.48950 5.51241 5.52960 5.54061 5.61206 5.62600 5.65348 5.66212 5.66802 5.70116 5.70752 5.73861 5.77534 5.78133 5.78895 5.79967 5.81144 5.81679 5.82480 5.82621 5.84022 5.85042 5.85980 5.89081 5.90189 5.92258 5.92772 5.93618 5.94564 5.96002 5.96620 5.97772 5.99958 6.01036 6.05516 6.09730 6.12186 6.13100 6.21215 6.28160 6.33762 6.39403 6.44518 6.47129 6.57006 6.61419 6.66485 6.79758 6.85414 6.97574 7.05414 7.09664 7.13063 7.13261 7.17532 7.18442 7.18528 7.19607 7.21088 7.22527 7.24373 7.26594 7.28782 7.29178 7.31046 7.32032 7.32204 7.33226 7.33467 7.34915 7.35392 7.36577 7.36703 7.37815 7.37915 7.39668 7.40476 7.41435 7.42835 7.44573 7.44664 7.46803 7.47011 7.48716 7.50405 7.51033 7.52998 7.54228 7.55788 7.58159 7.59810 7.60552 7.63132 7.66352 7.67217 7.67282 7.68683 7.70384 7.72127 7.72477 7.78619 7.80587 7.83720 7.86552 7.88009 7.88686 7.90712 7.94685 7.96149 7.96161 7.96514 7.97169 7.98047 7.98085 7.99051 7.99578 8.00569 8.03261 8.06321 8.07917 8.08540 8.10248 8.13082 8.16123 8.17180 8.18116 8.20536 8.25363 8.27196 8.30316 8.30768 8.34292 8.36029 8.38047 8.39860 8.44004 8.45724 8.48361 8.50288 8.53002 8.62437 8.64346 8.78484 8.91171 9.39837 9.39968 10.32543 10.43332 10.46712 10.63154 10.64196 10.86673 11.13244 11.21514 11.26605 11.35513 14.43973 14.44716 14.49322 14.50087 14.51121 14.53135 14.59044 14.62590 14.68907 14.84539 14.87691 15.07447 15.13005 15.16275 15.17363 24.04528 24.14237 24.30255 24.39256 24.43408 24.46437 24.47976 24.95463 24.96783 24.97512 25.00339 25.09166 25.22142 25.36157 25.36478 25.40763 25.41926 25.77335 25.78294 36.19096 36.28310 50.24670 50.33367 50.46009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H H -0.428063 -0.270778 -0.895652 -0.764673 -0.508127 0.778575 -0.142704 0.731206 0.477686 0.276822 -0.430945 -0.621208 0.705039 -0.446536 -0.435851 0.590688 -0.689635 -0.483510 -0.395287 -0.589435 -0.522691 0.579361 -0.088569 -0.155354 0.144592 0.233524 0.150302 0.150511 0.162599 0.138769 0.142022 0.154007 0.154527 0.136600 0.272460 0.177708 0.137234 0.171731 0.170488 0.266009 0.157728 0.150758 0.161654 0.168506 0.161657 0.166254 -0.00000 -1.6771 1.8397 -2.4680 3.5055 -124.8008 -121.9949 -154.9072 1.8264 -11.5322 5.9671 9.1002 11.9060 -21.0062 1.8264 -11.5322 5.9671 42.1815 33.5459 -11.5394 22.4539 5.1013 11.6492 -13.3528 27.0721 -32.6323 15.2588 -5954.0825 -2234.8945 -1612.3805 -12.9584 -88.3037 101.4923 2.5829 -99.2472 46.8104 -1331.6898 -1397.4755 -653.0747 16.7280 -69.1797 13.2927 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2022-05-02T00:00:00.000 0 Single Point dimoxystrobin CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.8363131 RMSD=7.432e-09 Dipole=0.3228531,-0.9806441,-0.9144407 Quadrupole=9.0007758,6.2013005,-15.2020763,1.3127855,3.8766474,-9.3283667 PG=C01[X(C19H22N2O3)] 0 0.3538601661 0.2443032942 -1.1244891249 0 -3.007329366 -1.4938813035 0.1538519415 0 -0.1337503714 1.1282666619 2.5704086766 0 -1.9187481309 -1.3225531094 0.9934835131 0 0.6239493091 -0.919523162 1.9430125919 0 -1.274839558 1.8786141397 -0.4917365951 0 0.1911433622 1.6135965408 -0.7183293989 0 -2.0555470774 1.0657363262 0.3542526287 0 1.6014033652 -0.3224534389 -1.0764499195 0 1.6370191483 -1.7080630234 -1.3356669514 0 2.7649816337 0.3863759967 -0.7860451753 0 -1.8710773898 2.9796260954 -1.1093195401 0 4.0043416902 -0.2688866631 -0.7203074875 0 -3.4026055838 1.3796832995 0.5645598478 0 2.875019292 -2.3399449108 -1.2699938065 0 -1.4774665723 -0.119806742 1.0399026849 0 4.0469822046 -1.6401000114 -0.9626969604 0 -3.2101062201 3.2940938536 -0.8848536067 0 -3.9773348587 2.4927769182 -0.0424513283 0 0.3685747866 -2.4533673812 -1.6553088273 0 5.2472823932 0.5164877377 -0.3825315352 0 -0.2690627836 0.0788157944 1.9295125539 0 1.8704384111 -0.8376607643 2.6889344234 0 -3.4127359429 -2.8715475515 0.1633147923 0 0.5880911609 2.2795634311 -1.489622642 0 0.7471858468 1.794012022 0.2071488298 0 2.7287209333 1.4529933186 -0.6035936078 0 -1.2761915524 3.5976795025 -1.7734804364 0 -3.9968772808 0.7511957428 1.2163387591 0 2.926251208 -3.4075969126 -1.461182925 0 4.9933020021 -2.1688973793 -0.9164334937 0 -3.6514406359 4.1570824209 -1.3710185661 0 -5.0199857873 2.7281448476 0.1393392954 0 0.5745488065 -3.5112584373 -1.8314793712 0 -0.3570399922 -2.3734400416 -0.8413539552 0 -0.1194127776 -2.0446444558 -2.5460614419 0 6.1386474065 -0.1140794312 -0.4136295163 0 5.3940222744 1.3453396881 -1.0827022147 0 5.176326468 0.9512890133 0.6203496619 0 0.4704106752 -1.705184515 1.3280229291 0 2.4932293813 -1.6869346356 2.4116839928 0 1.6866027373 -0.8620783097 3.7664993622 0 2.4005021846 0.0867622629 2.4477650843 0 -2.6017504052 -3.5156009122 -0.187387615 0 -4.2556172902 -2.9261934035 -0.5261087075 0 -3.7291631903 -3.1736025802 1.1654798292