Gaussian 16 GINC-CIBELES2-338 APULGAR Optimization pyraziflumid CONF8 water EM64L-G16RevC.01 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 96 96 654 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C18H10F5N3O)] C1[X(C18H10F5N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 369.2041159999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1904,2.0043,-2.207;-2.8405,3.4216,.0479;2.1244,1.631,-1.8719;.6982,1.8994,-.268;2.4586,3.1142,-.3634;.6879,-.7392,-1.1334;.4355,-1.8843,.8117;2.9552,-1.1616,1.4386;3.9146,1.3148,.7399;-1.8696,-2.083,.0119;-.6681,-2.6702,.4194;-2.0849,-.6208,.0283;-2.9083,-2.9213,-.3921;-.5366,-4.0535,.4553;-2.523,.0232,-1.1268;-1.9039,.1223,1.1913;-2.7769,-4.3003,-.3607;-1.5898,-4.8694,.0768;1.0482,-1.0063,-.0034;2.279,-.3887,.5978;2.7547,.8814,.2759;-2.7702,1.3773,-1.102;-2.1553,1.4861,1.2086;-2.5871,2.1081,.0575;1.9963,1.8822,-.5681;4.1076,-.723,1.9083;4.6052,.5145,1.5319;-3.8455,-2.4807,-.7077;.9295,-2.1593,1.6495;.403,-4.4886,.7715;-2.6644,-.5241,-2.0502;-1.5834,-.3622,2.103;-3.6043,-4.9273,-.6641;-1.4763,-5.9443,.1114;-2.0243,2.0638,2.1137;4.648,-1.3623,2.5931;5.5632,.8657,1.8897; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3056437/Gau-21173.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3056437/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pyraziflumid/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyraziflumid CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 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 -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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 26 26 27 22 24 25 25 25 19 11 19 29 20 26 21 27 11 12 13 14 15 16 17 28 18 30 22 31 23 32 18 33 34 20 21 25 24 24 35 27 36 37 1.3382 1.3378 1.3339 1.3324 1.3317 1.2157 1.4105 1.3456 1.0108 1.3272 1.3195 1.3223 1.3208 1.398 1.4781 1.3945 1.39 1.3931 1.392 1.3856 1.0826 1.385 1.0826 1.3767 1.0826 1.3869 1.081 1.3873 1.0816 1.0815 1.5026 1.3939 1.513 1.3828 1.3778 1.0818 1.3859 1.0815 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 20 21 11 11 12 7 7 10 10 10 15 10 10 17 11 11 18 12 12 22 12 12 23 13 13 18 14 14 17 6 6 7 8 8 19 9 9 20 1 1 15 16 16 24 2 2 22 3 3 3 4 4 5 8 8 27 9 9 26 7 7 7 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 19 29 29 26 27 12 13 13 10 14 14 15 16 16 17 28 28 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 7 20 20 19 21 21 20 25 25 15 24 24 24 35 35 22 23 23 4 5 21 5 21 21 27 36 36 26 37 37 123.4608 117.4757 117.1972 118.4855 118.063 122.5138 118.1698 119.2971 121.2962 118.2486 120.4539 119.6003 121.2251 119.135 121.4058 118.9851 119.5829 120.4788 119.3153 120.2019 119.7507 120.9682 119.2788 120.7826 120.2633 118.9421 119.7658 119.8743 120.3545 119.6916 119.7995 120.5035 124.8492 121.6237 113.5042 115.5592 120.2 124.1705 121.1287 114.7475 124.0889 120.1587 119.1019 120.7393 119.3649 120.91 119.7234 119.1963 120.5755 120.2274 108.4265 106.9234 111.8737 106.9545 111.7934 110.6228 120.9076 117.7341 121.3582 121.0759 117.7055 121.2099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 29 29 11 11 29 29 26 26 20 20 27 27 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 16 16 10 10 15 15 10 10 28 28 11 11 30 30 12 12 31 31 12 12 32 32 13 13 33 33 6 6 7 7 8 8 19 19 9 9 9 20 20 20 1 1 15 15 16 16 35 35 8 8 36 36 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 11 11 11 11 19 19 19 19 20 20 26 26 21 21 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 10 14 10 14 6 20 6 20 19 21 27 36 20 25 26 37 7 14 7 14 15 16 15 16 17 28 17 28 18 30 18 30 22 31 22 31 23 32 23 32 18 33 18 33 17 34 17 34 1 24 1 24 24 35 24 35 14 34 14 34 8 21 8 21 9 25 9 25 3 4 5 3 4 5 2 23 2 23 2 22 2 22 9 37 9 37 -60.9934 119.4157 135.0213 -44.5695 3.9436 -174.335 167.9701 -10.3085 174.0778 -2.9968 -0.1584 179.9547 -0.7638 177.1736 -2.4306 178.6235 -3.0845 176.4974 178.5277 -1.8905 126.9343 -55.3738 -54.6953 122.9965 1.702 179.8348 -176.7392 1.3936 -179.831 -0.5569 0.5746 179.8487 177.6966 -2.8658 -0.0437 179.3939 -177.6411 1.0862 0.0613 178.7885 -0.1772 178.9809 -178.2991 0.859 0.99 -179.8449 -178.2776 0.8874 179.958 0.0744 0.5109 -179.3727 -0.1081 179.4145 -178.8519 0.6706 -1.1867 179.6542 179.6594 0.5003 -146.6264 30.3176 31.7145 -151.3415 3.5869 -174.1513 -173.2231 9.0388 101.2592 -136.9144 -17.8342 -80.8727 40.9537 160.0339 0.3171 179.9929 -179.7981 -0.1222 179.8088 0.1375 0.2805 -179.3909 3.0084 -178.0827 -177.1088 1.8 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 654 A 1052 681 2538.3473663415 37 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= 654 RedAO= T EigKep= 1.21D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 8.63D-07 NBFU= 650 Berny optimization. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00413 0.00954 0.01126 0.01657 0.01789 0.01855 0.01974 0.01986 0.02198 0.02214 0.02228 0.02235 0.02253 0.02265 0.02269 0.02276 0.02280 0.02300 0.02307 0.02322 0.02351 0.02367 0.02397 0.02401 0.02494 0.02664 0.02724 0.02929 0.03597 0.04248 0.07110 0.10829 0.12793 0.15699 0.15791 0.15977 0.15997 0.15999 0.16000 0.16003 0.16008 0.16026 0.16087 0.20347 0.21996 0.22378 0.22422 0.22537 0.23069 0.23886 0.24083 0.24547 0.24625 0.24930 0.24992 0.24998 0.25000 0.25003 0.25053 0.25307 0.26158 0.27618 0.28353 0.32254 0.32655 0.34888 0.35673 0.35679 0.35685 0.35776 0.35808 0.35817 0.35827 0.35842 0.35932 0.37728 0.40920 0.41711 0.43005 0.43308 0.43762 0.45421 0.45694 0.45992 0.46658 0.47153 0.47597 0.47730 0.48063 0.48656 0.49272 0.49690 0.52138 0.55043 0.55699 0.56337 0.57669 0.59306 0.59519 0.60503 0.61337 0.63177 0.69049 0.96136 -4.17473976e-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 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 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 2.56313 2.56200 2.55785 2.54771 2.54744 2.32427 2.69716 2.55187 1.91436 2.52956 2.51416 2.51664 2.51598 2.65710 2.80922 2.64834 2.63720 2.64613 2.64668 2.63070 2.04840 2.63015 2.04846 2.61111 2.04656 2.63125 2.04522 2.63517 2.04811 2.04781 2.85592 2.65170 2.88241 2.62108 2.61295 2.04658 2.63223 2.04752 2.04700 2.15839 2.05612 2.04518 2.06093 2.05242 2.13466 2.05936 2.08882 2.11321 2.06278 2.10718 2.09437 2.10905 2.07957 2.11786 2.07226 2.09263 2.09942 2.07771 2.10591 2.08442 2.11926 2.07933 2.11118 2.09071 2.08126 2.09256 2.09114 2.09941 2.08897 2.09118 2.10293 2.17443 2.11243 1.99609 2.02540 2.09658 2.16028 2.12178 1.99880 2.16219 2.09614 2.07561 2.11138 2.07728 2.12354 2.08235 2.07768 2.10302 2.10248 1.88069 1.85756 1.95871 1.85970 1.95881 1.94243 2.11627 2.05387 2.11305 2.11527 2.05342 2.11434 -1.08286 2.05397 2.29687 -0.84948 0.04638 -3.07201 2.95121 -0.16718 3.04079 -0.05637 -0.00777 3.13665 -0.02227 3.08931 -0.04289 3.11758 -0.07951 3.06696 3.09036 -0.04635 2.21610 -0.94659 -0.95424 2.16626 0.03770 -3.13582 -3.07638 0.03329 -3.11723 0.00638 0.01962 -3.13996 3.12917 -0.03305 0.00832 3.12928 -3.12379 0.00904 -0.00312 3.12971 -0.00203 3.12676 -3.11133 0.01746 0.01715 -3.13991 -3.10616 0.01996 3.12607 -0.00477 0.00463 -3.12620 -0.00571 3.14095 -3.13859 0.00807 -0.02589 3.13128 3.12856 0.00254 -2.52649 0.56887 0.59281 -2.59502 0.07430 -3.03440 -3.01927 0.15523 1.72937 -2.43277 -0.35030 -1.44303 0.67802 2.76048 0.00259 -3.13518 3.13355 -0.00422 -3.12833 0.00938 0.00832 -3.13716 0.06034 -3.10079 -3.08417 0.03788 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -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 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0.00006 0.00001 0.00009 0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00012 -0.00007 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 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 -0.00001 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00003 0.00001 0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00013 0.00011 -0.00013 -0.00015 -0.00014 -0.00017 0.00011 0.00008 0.00002 -0.00002 -0.00001 0.00006 -0.00006 -0.00005 0.00003 -0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00026 -0.00022 -0.00023 -0.00019 0.00006 0.00005 0.00002 0.00001 0.00010 0.00009 0.00008 0.00012 0.00011 0.00009 -0.00004 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00012 -0.00006 0.00004 2.56313 2.56201 2.55783 2.54772 2.54745 2.32427 2.69714 2.55186 1.91436 2.52955 2.51415 2.51663 2.51597 2.65709 2.80922 2.64834 2.63720 2.64613 2.64668 2.63070 2.04840 2.63015 2.04846 2.61111 2.04657 2.63125 2.04522 2.63517 2.04811 2.04781 2.85591 2.65171 2.88244 2.62108 2.61294 2.04658 2.63224 2.04752 2.04700 2.15842 2.05613 2.04519 2.06092 2.05241 2.13466 2.05935 2.08883 2.11322 2.06277 2.10718 2.09437 2.10905 2.07957 2.11786 2.07226 2.09262 2.09942 2.07771 2.10592 2.08442 2.11926 2.07933 2.11119 2.09071 2.08125 2.09256 2.09114 2.09941 2.08897 2.09118 2.10293 2.17443 2.11245 1.99607 2.02538 2.09659 2.16030 2.12177 1.99879 2.16220 2.09614 2.07561 2.11138 2.07728 2.12354 2.08235 2.07768 2.10302 2.10248 1.88066 1.85754 1.95874 1.85967 1.95882 1.94246 2.11626 2.05386 2.11306 2.11528 2.05341 2.11434 -1.08274 2.05407 2.29674 -0.84963 0.04624 -3.07218 2.95132 -0.16711 3.04081 -0.05639 -0.00779 3.13671 -0.02233 3.08926 -0.04287 3.11750 -0.07954 3.06696 3.09035 -0.04634 2.21611 -0.94655 -0.95424 2.16628 0.03769 -3.13583 -3.07637 0.03329 -3.11722 0.00638 0.01961 -3.13998 3.12917 -0.03304 0.00829 3.12927 -3.12378 0.00903 -0.00309 3.12972 -0.00202 3.12676 -3.11132 0.01747 0.01716 -3.13991 -3.10614 0.01997 3.12610 -0.00477 0.00465 -3.12622 -0.00572 3.14094 -3.13858 0.00808 -0.02590 3.13128 3.12857 0.00255 -2.52675 0.56865 0.59259 -2.59520 0.07436 -3.03435 -3.01924 0.15524 1.72947 -2.43267 -0.35022 -1.44291 0.67813 2.76058 0.00255 -3.13519 3.13355 -0.00419 -3.12831 0.00937 0.00833 -3.13717 0.06036 -3.10067 -3.08424 0.03792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000847 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.547120e-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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 26 26 27 22 24 25 25 25 19 11 19 29 20 26 21 27 11 12 13 14 15 16 17 28 18 30 22 31 23 32 18 33 34 20 21 25 24 24 35 27 36 37 1.3563 1.3558 1.3536 1.3482 1.348 1.23 1.4273 1.3504 1.013 1.3386 1.3304 1.3317 1.3314 1.4061 1.4866 1.4014 1.3955 1.4003 1.4006 1.3921 1.084 1.3918 1.084 1.3817 1.083 1.3924 1.0823 1.3945 1.0838 1.0837 1.5113 1.4032 1.5253 1.387 1.3827 1.083 1.3929 1.0835 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 19 20 21 11 11 12 7 7 10 10 10 15 10 10 17 11 11 18 12 12 22 12 12 23 13 13 18 14 14 17 6 6 7 8 8 19 9 9 20 1 1 15 16 16 24 2 2 22 3 3 3 4 4 5 8 8 27 9 9 26 7 7 7 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 19 29 29 26 27 12 13 13 10 14 14 15 16 16 17 28 28 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 7 20 20 19 21 21 20 25 25 15 24 24 24 35 35 22 23 23 4 5 21 5 21 21 27 36 36 26 37 37 123.6669 117.8068 117.1799 118.0825 117.5949 122.3072 117.9925 119.6806 121.0782 118.1888 120.7324 119.9987 120.8399 119.1506 121.3442 118.7319 119.8986 120.2877 119.0442 120.66 119.4285 121.4246 119.1365 120.9619 119.789 119.2472 119.8947 119.8136 120.2876 119.6894 119.8155 120.4891 124.5854 121.0335 114.3676 116.0469 120.1251 123.7751 121.5692 114.5226 123.8841 120.1003 118.9237 120.9732 119.0195 121.6701 119.3097 119.0423 120.4941 120.4633 107.7555 106.4305 112.2256 106.5531 112.2314 111.293 121.2531 117.6778 121.0688 121.1963 117.6522 121.1425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 29 29 11 11 29 29 26 26 20 20 27 27 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 16 16 10 10 15 15 10 10 28 28 11 11 30 30 12 12 31 31 12 12 32 32 13 13 33 33 6 6 7 7 8 8 19 19 9 9 9 20 20 20 1 1 15 15 16 16 35 35 8 8 36 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 11 11 11 11 19 19 19 19 20 20 26 26 21 21 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 10 14 10 14 6 20 6 20 19 21 27 36 20 25 26 37 7 14 7 14 15 16 15 16 17 28 17 28 18 30 18 30 22 31 22 31 23 32 23 32 18 33 18 33 17 34 17 34 1 24 1 24 24 35 24 35 14 34 14 34 8 21 8 21 9 25 9 25 3 4 5 3 4 5 2 23 2 23 2 22 2 22 9 37 9 -62.0436 117.6837 131.6009 -48.6718 2.6573 -176.0133 169.0918 -9.5789 174.2244 -3.2296 -0.4454 179.7167 -1.2757 177.0042 -2.4576 178.6239 -4.5556 175.7241 177.0647 -2.6556 126.973 -54.2357 -54.6738 124.1175 2.1599 -179.669 -176.2638 1.9072 -178.6041 0.3654 1.1241 -179.9064 179.2881 -1.8939 0.4764 179.2944 -178.9802 0.5177 -0.1788 179.3191 -0.1162 179.1504 -178.2662 1.0004 0.9828 -179.9034 -177.9699 1.1439 179.1105 -0.2731 0.2652 -179.1183 -0.3272 179.9632 -179.8278 0.4626 -1.4834 179.4089 179.2535 0.1458 -144.757 32.5937 33.9657 -148.6835 4.2569 -173.858 -172.9912 8.8939 99.0858 -139.3872 -20.0706 -82.6795 38.8475 158.1641 0.1485 -179.6324 179.5392 -0.2417 -179.24 0.5376 0.4765 -179.7458 3.4574 -177.662 -176.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0407280172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 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0.2328991 0.1790508 0.1157202 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= 672 672 672 672 672 MxSgAt= 37 MxSgA2= 37. 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= 654 RedAO= T EigKep= 1.29D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 9.12D-07 NBFU= 650 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= 671 671 671 671 671 MxSgAt= 37 MxSgA2= 37. 1 5.02451165e-01 -4.08259073e+00 2.47632527e+00 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 9 9 9 9 9 8 7 7 7 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 -0.004164858 0.006834337 -0.011407264 -0.002413556 0.013828365 -0.000380332 0.000318909 -0.002191182 -0.016584712 -0.015696431 0.000430489 0.002025755 0.003721030 0.015311216 0.000914648 -0.005842264 0.004676428 -0.019093200 0.001465425 0.000129444 0.003552895 -0.002416652 -0.010215093 0.004002744 0.004416646 0.010147648 -0.002944738 -0.001050969 0.001871563 -0.000467310 -0.002951495 -0.003334420 0.000368183 -0.000761073 -0.001840322 -0.000236992 -0.004760966 0.000640138 -0.002137459 0.004041994 -0.003230864 0.001874157 -0.001188230 -0.002568651 -0.004730078 0.001132100 -0.000514189 0.004926298 -0.003948759 -0.002449323 -0.001301503 0.000807605 -0.004955921 0.000039115 0.006171028 -0.001532040 0.013403199 -0.004222851 0.000522804 -0.004156280 -0.001645212 -0.001941538 0.000584093 0.002445101 -0.004374086 0.005802363 0.000928104 0.001570323 0.005179497 0.001774355 -0.007368033 0.001124881 0.006063249 -0.006227154 0.007439177 0.006162446 -0.001791336 0.005012387 0.007477098 -0.000603886 0.004340992 -0.000603408 0.000928785 -0.000352359 0.001643630 -0.000093449 0.001439398 0.001252033 0.000148708 0.000525960 -0.000288826 0.000412517 -0.000614908 0.000629336 -0.000973686 0.000360631 -0.001229972 -0.000927745 -0.000573892 0.000176261 -0.001611937 0.000122189 -0.000082135 0.001543895 0.000189973 0.001110561 -0.000549207 0.001153657 0.001530748 0.000297401 0.000598832 0.019093200 0.004987379 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1431.08278077140 -1431.08278400300 -0.000003231604 -1431.08278395195 0.000000051058 -1431.08278407309 -0.000000121146 -1431.08278407548 -0.000000002392 -1431.08278407626 -0.000000000781 -1431.08278407634 -0.000000000071 -1431.08278407628 0.000000000053 -1431.08278407628 0.000000000007 -1431.08278408 9 1.425923975810e+03 -8.421423480820e+03 3.034002898895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781828 LenY= 4245317386 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) PT133262.600S 2022-01-13T18:18:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F F F O N N N 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 -0.199620 -0.183521 -0.080448 -0.042212 -0.122450 -0.342677 -0.121276 -0.005896 -0.044044 0.626286 0.198426 1.624825 -0.461237 -0.335027 -0.459409 -0.924137 -0.424267 -0.235878 -0.037560 0.384266 -0.579358 -0.229019 -0.068416 -0.130388 0.117443 0.130618 0.002046 0.163365 0.370496 0.167258 0.176404 0.171280 0.166824 0.168613 0.180776 0.188725 0.189190 -0.00000 -24.72578 -24.72570 -24.72456 -24.70721 -24.70707 -19.11756 -14.36196 -14.35985 -14.35845 -10.44749 -10.30462 -10.27356 -10.27251 -10.26569 -10.26050 -10.23861 -10.23772 -10.22970 -10.20192 -10.20003 -10.19234 -10.19166 -10.18759 -10.18420 -10.18279 -10.18179 -10.18035 -1.33362 -1.25074 -1.24530 -1.24287 -1.23753 -1.07038 -1.01837 -0.96093 -0.94223 -0.88823 -0.86348 -0.83029 -0.79587 -0.77106 -0.76580 -0.74484 -0.73863 -0.70487 -0.68162 -0.65736 -0.64857 -0.63400 -0.61894 -0.61298 -0.61024 -0.60246 -0.59067 -0.57161 -0.56787 -0.55529 -0.54400 -0.52853 -0.52406 -0.50133 -0.49961 -0.49455 -0.49081 -0.48732 -0.47729 -0.46877 -0.46789 -0.46517 -0.45943 -0.45344 -0.44850 -0.44660 -0.44474 -0.43957 -0.43398 -0.43002 -0.42452 -0.41890 -0.40940 -0.40038 -0.38615 -0.37597 -0.36901 -0.36295 -0.35931 -0.35715 -0.34232 -0.31021 -0.30729 -0.29723 -0.28323 -0.27541 -0.26836 -0.25773 -0.24245 -0.08711 -0.07785 -0.04124 -0.02837 -0.02500 -0.00229 0.00178 0.00607 0.01429 0.01568 0.02336 0.02730 0.03103 0.03238 0.04401 0.04641 0.04689 0.05279 0.05422 0.05648 0.06305 0.06958 0.07160 0.07332 0.07868 0.08201 0.08981 0.09012 0.09122 0.09920 0.10119 0.10317 0.10502 0.10997 0.11153 0.11577 0.11710 0.12174 0.12547 0.12730 0.13083 0.13867 0.14152 0.14263 0.14642 0.14965 0.15250 0.15453 0.15698 0.16152 0.16333 0.16369 0.16887 0.17267 0.17467 0.17952 0.18101 0.18412 0.18581 0.18823 0.19279 0.19320 0.19513 0.19777 0.19972 0.20290 0.20545 0.20819 0.21038 0.21230 0.21390 0.21501 0.22007 0.22326 0.22490 0.22862 0.23160 0.23444 0.23535 0.24200 0.24529 0.24637 0.24925 0.25254 0.25545 0.25896 0.26073 0.26495 0.26668 0.26785 0.27298 0.27419 0.27940 0.28064 0.28559 0.28578 0.28799 0.29341 0.29407 0.29922 0.30210 0.30527 0.30917 0.31270 0.31433 0.31713 0.32220 0.32594 0.32694 0.33331 0.33657 0.34207 0.34308 0.35110 0.35180 0.35478 0.35722 0.36243 0.36367 0.36702 0.36887 0.37595 0.38170 0.38426 0.38597 0.39178 0.39374 0.39683 0.40071 0.40562 0.41453 0.42008 0.42364 0.42760 0.43828 0.44151 0.44425 0.45177 0.46182 0.47256 0.47484 0.48487 0.49388 0.49820 0.50849 0.51669 0.51832 0.52721 0.53147 0.53840 0.54497 0.55012 0.55106 0.55446 0.56232 0.56376 0.57399 0.57694 0.57807 0.58646 0.59497 0.60222 0.60551 0.61307 0.61930 0.62208 0.63104 0.63288 0.64019 0.64456 0.64897 0.65654 0.66443 0.66890 0.67188 0.67994 0.68806 0.69084 0.69291 0.69879 0.70349 0.70798 0.71149 0.71893 0.72566 0.72930 0.73182 0.73768 0.74380 0.75130 0.75255 0.76304 0.76898 0.77474 0.77855 0.78754 0.79129 0.79384 0.80383 0.80572 0.81284 0.82153 0.82474 0.83005 0.83453 0.84099 0.85593 0.86280 0.86698 0.87020 0.88042 0.88337 0.89008 0.89752 0.90522 0.91809 0.92346 0.92625 0.93445 0.94865 0.95143 0.95342 0.96193 0.96824 0.97607 0.98338 0.98792 0.99632 1.00563 1.01098 1.01396 1.02753 1.03240 1.03375 1.04358 1.05143 1.06194 1.06693 1.07369 1.08052 1.08955 1.09938 1.10683 1.11483 1.13757 1.14107 1.14761 1.14896 1.16149 1.16758 1.18917 1.19521 1.22446 1.23275 1.24163 1.25442 1.26453 1.27185 1.28468 1.29721 1.30508 1.32048 1.34173 1.34551 1.36245 1.37719 1.39355 1.41240 1.41505 1.42535 1.43467 1.44578 1.45594 1.45639 1.46281 1.46730 1.47876 1.48245 1.49202 1.49985 1.50321 1.51020 1.51481 1.51780 1.51850 1.52702 1.53632 1.53678 1.54711 1.54863 1.55455 1.56507 1.57036 1.57336 1.57627 1.58836 1.59096 1.60032 1.61414 1.61846 1.62176 1.63458 1.64145 1.65368 1.67211 1.67611 1.68171 1.68330 1.70439 1.70747 1.71564 1.72061 1.73890 1.74299 1.74646 1.75125 1.75281 1.76442 1.78180 1.78861 1.79355 1.80666 1.82789 1.83604 1.84337 1.85129 1.85978 1.86681 1.88488 1.89194 1.90909 1.91538 1.92572 1.93497 1.94153 1.95167 1.95536 1.96438 1.97398 1.98680 1.99027 1.99791 2.00800 2.01317 2.02186 2.02958 2.03128 2.03683 2.04148 2.05391 2.06837 2.07307 2.08408 2.10522 2.10771 2.12131 2.12606 2.13484 2.14560 2.17081 2.18204 2.22188 2.23161 2.24114 2.26033 2.26616 2.27388 2.30448 2.31451 2.31910 2.32922 2.35079 2.36272 2.36620 2.37318 2.40681 2.43103 2.43872 2.45989 2.46417 2.48040 2.51293 2.56055 2.59023 2.59638 2.60039 2.61411 2.61822 2.64027 2.65058 2.69271 2.69800 2.70854 2.71525 2.72488 2.73806 2.74448 2.75325 2.75622 2.76081 2.76916 2.77467 2.78396 2.78572 2.78981 2.80953 2.81596 2.82565 2.83778 2.84486 2.85296 2.85574 2.86648 2.87349 2.88149 2.89194 2.89845 2.90748 2.91653 2.92020 2.92865 2.94235 2.94823 2.95522 2.96088 2.98893 3.00014 3.01248 3.02857 3.03182 3.08093 3.09766 3.10942 3.11908 3.13275 3.16619 3.18242 3.19804 3.21414 3.24617 3.26245 3.28800 3.34430 3.34865 3.37573 3.38864 3.39402 3.41581 3.42222 3.45004 3.52671 3.53692 3.54863 3.57027 3.59135 3.60908 3.63894 3.66420 3.68868 3.70588 3.72485 3.74190 3.75162 3.75777 3.76742 3.76929 3.77447 3.78050 3.78972 3.81567 3.84313 3.84682 3.86615 3.87904 3.90084 3.91348 3.91876 3.93409 3.94163 3.97158 3.97779 3.99350 4.02602 4.04318 4.04835 4.09531 4.10028 4.10660 4.12722 4.14000 4.14972 4.17754 4.19393 4.19870 4.20594 4.34134 4.42596 4.55005 4.65829 4.80874 4.83911 4.84519 4.86769 4.89706 4.92541 4.94341 4.97863 5.07876 5.16923 5.31099 5.38813 5.82428 6.32877 6.33909 6.35745 6.36675 6.38469 6.39471 6.40107 6.41067 6.47018 6.47918 6.50194 6.67133 6.75384 6.79588 6.81796 23.52045 23.57043 23.69126 23.71621 23.83885 23.88069 23.92607 23.93533 23.95622 23.98104 24.00695 24.02666 24.06140 24.07408 24.08493 24.10533 24.17335 24.18933 35.53542 35.64651 35.71046 50.03576 66.75749 66.76516 66.79384 66.81676 66.82972 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 F F F F F O N N N 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 -0.199482 -0.187920 -0.088830 -0.029254 -0.120278 -0.360620 -0.125913 -0.007436 -0.037718 0.643270 0.111488 1.622120 -0.436474 -0.318593 -0.400202 -0.962081 -0.411941 -0.229602 -0.039184 0.397976 -0.508310 -0.268551 -0.055544 -0.146538 0.058307 0.125308 0.004070 0.166139 0.370317 0.169991 0.180195 0.175045 0.169590 0.171334 0.183596 0.192709 0.193013 -0.00000 2.25002618e-01 -4.18187900e+00 2.66617266e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5719 -10.6293 6.7767 12.6187 -125.0241 -149.2198 -152.5009 -11.5143 11.5144 -4.2616 17.2242 -6.9716 -10.2526 -11.5143 11.5144 -4.2616 45.6649 -99.1955 14.4825 43.8406 -101.9411 10.4690 24.4875 24.5930 12.4329 -22.5806 -5580.0409 -4413.2628 -830.6048 -302.1555 259.1617 99.0382 -69.7355 -11.9560 -20.2619 -1510.7739 -1219.2161 -877.6375 -51.7915 61.4552 -40.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1431.0827841 3.387E-9 4.928E-6 11.3005117,-7.8243782,-3.4761335,3.9413986,12.6491492,2.2467851 C01 [X(C18H10F5N3O1)] 1.4808902 -3.1032416 3.5810711 -0.000007861 0.000001262 0.000000078 -0.000000478 0.000004131 0.000003852 -0.000012182 0.000004965 0.000005428 0.000002530 0.000003782 -0.000009067 -0.000008391 0.000001144 -0.000012064 -0.000002502 0.000003394 -0.000003905 0.000004083 -0.000002786 -0.000011684 0.000002747 0.000001278 -0.000003462 0.000003886 -0.000005506 -0.000009625 -0.000000681 -0.000001707 0.000003244 0.000000844 0.000005734 0.000006985 -0.000002626 0.000000124 0.000001146 0.000001282 -0.000000633 0.000007179 -0.000000006 0.000000550 0.000002938 -0.000002071 0.000001178 0.000002840 0.000002997 0.000001797 0.000003619 -0.000000697 -0.000001432 0.000006192 0.000000805 0.000000498 0.000004747 0.000000379 -0.000009775 0.000004284 0.000005343 -0.000000649 -0.000003385 0.000001718 -0.000000039 -0.000002433 0.000002348 -0.000002443 0.000013273 0.000001378 0.000000485 0.000004946 -0.000003525 -0.000008016 0.000000888 0.000006069 -0.000000299 -0.000005667 -0.000004340 -0.000003741 -0.000007394 -0.000004852 0.000009589 -0.000008897 -0.000001269 -0.000000633 0.000008177 0.000002166 0.000000972 0.000001133 0.000001882 0.000000421 -0.000000161 -0.000004467 -0.000002028 0.000005095 0.000003646 0.000000067 0.000002536 -0.000000950 -0.000001314 0.000008137 -0.000000120 0.000000026 0.000004615 0.000003373 -0.000000413 0.000002414 0.000004894 -0.000000145 -0.000011185 0.000004649 0.000000164 -0.000014818 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0939,2.0823,-2.188;-2.7048,3.4662,.0988;2.1095,1.6117,-1.9304;.617,1.8035,-.3498;2.3255,3.1259,-.3999;.7432,-.8366,-1.1694;.4296,-1.914,.8213;2.9908,-1.149,1.4665;3.8867,1.3666,.7167;-1.8912,-2.0995,.0055;-.6934,-2.7024,.4284;-2.0936,-.6271,.0363;-2.9313,-2.9341,-.4253;-.57,-4.0919,.4692;-2.5096,.0467,-1.1186;-1.8976,.1001,1.2171;-2.807,-4.3204,-.3955;-1.6278,-4.9026,.068;1.0738,-1.0637,-.0067;2.2921,-.4061,.5995;2.7333,.882,.2603;-2.7084,1.4133,-1.0729;-2.1068,1.4762,1.254;-2.5073,2.1249,.1005;1.9391,1.8514,-.6092;4.1339,-.6554,1.9352;4.6009,.5936,1.5323;-3.8581,-2.4818,-.759;.8887,-2.1472,1.6937;.3654,-4.5276,.8012;-2.6614,-.4773,-2.0542;-1.5868,-.4119,2.1186;-3.6323,-4.9425,-.7217;-1.5242,-5.9807,.1043;-1.9593,2.0496,2.1609;4.6918,-1.2601,2.6402;5.55,.9777,1.8859; Gaussian 16 GINC-CIBELES2-338 APULGAR Optimization pyraziflumid CONF8 water EM64L-G16RevC.01 105 C1[X(C18H10F5N3O)] 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0939,2.0823,-2.188;-2.7048,3.4662,.0988;2.1095,1.6117,-1.9304;.617,1.8035,-.3498;2.3255,3.1259,-.3999;.7432,-.8366,-1.1694;.4296,-1.914,.8213;2.9908,-1.149,1.4665;3.8867,1.3666,.7167;-1.8912,-2.0995,.0055;-.6934,-2.7024,.4284;-2.0936,-.6271,.0363;-2.9313,-2.9341,-.4253;-.57,-4.0919,.4692;-2.5096,.0467,-1.1186;-1.8976,.1001,1.2171;-2.807,-4.3204,-.3955;-1.6278,-4.9026,.068;1.0738,-1.0637,-.0067;2.2921,-.4061,.5995;2.7333,.882,.2603;-2.7084,1.4133,-1.0729;-2.1068,1.4762,1.254;-2.5073,2.1249,.1005;1.9391,1.8514,-.6092;4.1339,-.6554,1.9352;4.6009,.5936,1.5323;-3.8581,-2.4818,-.759;.8887,-2.1472,1.6937;.3654,-4.5276,.8012;-2.6614,-.4773,-2.0542;-1.5868,-.4119,2.1186;-3.6323,-4.9425,-.7217;-1.5242,-5.9807,.1043;-1.9593,2.0496,2.1609;4.6918,-1.2601,2.6402;5.5499,.9777,1.8859; Optimization pyraziflumid CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 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 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/C2/pyraziflumid/water/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 26 26 27 22 24 25 25 25 19 11 19 29 20 26 21 27 11 12 13 14 15 16 17 28 18 30 22 31 23 32 18 33 34 20 21 25 24 24 35 27 36 37 1.3563 1.3558 1.3536 1.3482 1.348 1.23 1.4273 1.3504 1.013 1.3386 1.3304 1.3317 1.3314 1.4061 1.4866 1.4014 1.3955 1.4003 1.4006 1.3921 1.084 1.3918 1.084 1.3817 1.083 1.3924 1.0823 1.3945 1.0838 1.0837 1.5113 1.4032 1.5253 1.387 1.3827 1.083 1.3929 1.0835 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 19 20 21 11 11 12 7 7 10 10 10 15 10 10 17 11 11 18 12 12 22 12 12 23 13 13 18 14 14 17 6 6 7 8 8 19 9 9 20 1 1 15 16 16 24 2 2 22 3 3 3 4 4 5 8 8 27 9 9 26 7 7 7 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 19 29 29 26 27 12 13 13 10 14 14 15 16 16 17 28 28 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 7 20 20 19 21 21 20 25 25 15 24 24 24 35 35 22 23 23 4 5 21 5 21 21 27 36 36 26 37 37 123.6669 117.8068 117.1799 118.0825 117.5949 122.3072 117.9925 119.6806 121.0782 118.1888 120.7324 119.9987 120.8399 119.1506 121.3442 118.7319 119.8986 120.2877 119.0442 120.66 119.4285 121.4246 119.1365 120.9619 119.789 119.2472 119.8947 119.8136 120.2876 119.6894 119.8155 120.4891 124.5854 121.0335 114.3676 116.0469 120.1251 123.7751 121.5692 114.5226 123.8841 120.1003 118.9237 120.9732 119.0195 121.6701 119.3097 119.0423 120.4941 120.4633 107.7555 106.4305 112.2256 106.5531 112.2314 111.293 121.2531 117.6778 121.0688 121.1963 117.6522 121.1425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 29 29 11 11 29 29 26 26 20 20 27 27 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 16 16 10 10 15 15 10 10 28 28 11 11 30 30 12 12 31 31 12 12 32 32 13 13 33 33 6 6 7 7 8 8 19 19 9 9 9 20 20 20 1 1 15 15 16 16 35 35 8 8 36 36 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 11 11 11 11 19 19 19 19 20 20 26 26 21 21 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 10 14 10 14 6 20 6 20 19 21 27 36 20 25 26 37 7 14 7 14 15 16 15 16 17 28 17 28 18 30 18 30 22 31 22 31 23 32 23 32 18 33 18 33 17 34 17 34 1 24 1 24 24 35 24 35 14 34 14 34 8 21 8 21 9 25 9 25 3 4 5 3 4 5 2 23 2 23 2 22 2 22 9 37 9 37 -62.0436 117.6837 131.6009 -48.6718 2.6573 -176.0133 169.0918 -9.5789 174.2244 -3.2296 -0.4454 179.7167 -1.2757 177.0042 -2.4576 178.6239 -4.5556 175.7241 177.0647 -2.6556 126.973 -54.2357 -54.6738 124.1175 2.1599 -179.669 -176.2638 1.9072 -178.6041 0.3654 1.1241 -179.9064 179.2881 -1.8939 0.4764 179.2944 -178.9802 0.5177 -0.1788 179.3191 -0.1162 179.1504 -178.2662 1.0004 0.9828 -179.9034 -177.9699 1.1439 179.1105 -0.2731 0.2652 -179.1183 -0.3272 179.9632 -179.8278 0.4626 -1.4834 179.4089 179.2535 0.1458 -144.757 32.5937 33.9657 -148.6835 4.2569 -173.858 -172.9912 8.8939 99.0858 -139.3872 -20.0706 -82.6795 38.8475 158.1641 0.1485 -179.6324 179.5392 -0.2417 -179.24 0.5376 0.4765 -179.7458 3.4574 -177.662 -176.7102 2.1705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00215 0.00343 0.00458 0.00851 0.01081 0.01649 0.01719 0.01763 0.01779 0.01782 0.01862 0.01936 0.01963 0.02146 0.02198 0.02325 0.02386 0.02476 0.02518 0.02554 0.02694 0.02744 0.02773 0.02859 0.02888 0.03010 0.03133 0.03269 0.03673 0.03974 0.04225 0.06928 0.10611 0.10805 0.10998 0.11296 0.11640 0.11998 0.12072 0.12106 0.12151 0.12248 0.12457 0.12920 0.16256 0.17286 0.17416 0.17836 0.18614 0.18655 0.19061 0.19227 0.19283 0.20386 0.20458 0.20941 0.21264 0.21312 0.21468 0.22540 0.22607 0.22931 0.23473 0.24606 0.25094 0.25871 0.30234 0.31019 0.32318 0.33232 0.33892 0.34744 0.35288 0.35702 0.35824 0.35883 0.35910 0.35956 0.36089 0.36144 0.36293 0.36436 0.37384 0.38118 0.38291 0.40266 0.41772 0.42758 0.43478 0.44391 0.45203 0.45999 0.46206 0.46793 0.47005 0.47236 0.47549 0.50040 0.51267 0.51798 0.52432 0.52928 0.58794 0.63680 0.75990 Angle between quadratic step and forces= 77.35 degrees. 1 2 0.00026883 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.56313 2.56200 2.55785 2.54771 2.54744 2.32427 2.69716 2.55187 1.91436 2.52956 2.51416 2.51664 2.51598 2.65710 2.80922 2.64834 2.63720 2.64613 2.64668 2.63070 2.04840 2.63015 2.04846 2.61111 2.04656 2.63125 2.04522 2.63517 2.04811 2.04781 2.85592 2.65170 2.88241 2.62108 2.61295 2.04658 2.63223 2.04752 2.04700 2.15839 2.05612 2.04518 2.06093 2.05242 2.13466 2.05936 2.08882 2.11321 2.06278 2.10718 2.09437 2.10905 2.07957 2.11786 2.07226 2.09263 2.09942 2.07771 2.10591 2.08442 2.11926 2.07933 2.11118 2.09071 2.08126 2.09256 2.09114 2.09941 2.08897 2.09118 2.10293 2.17443 2.11243 1.99609 2.02540 2.09658 2.16028 2.12178 1.99880 2.16219 2.09614 2.07561 2.11138 2.07728 2.12354 2.08235 2.07768 2.10302 2.10248 1.88069 1.85756 1.95871 1.85970 1.95881 1.94243 2.11627 2.05387 2.11305 2.11527 2.05342 2.11434 -1.08286 2.05397 2.29687 -0.84948 0.04638 -3.07201 2.95121 -0.16718 3.04079 -0.05637 -0.00777 3.13665 -0.02227 3.08931 -0.04289 3.11758 -0.07951 3.06696 3.09036 -0.04635 2.21610 -0.94659 -0.95424 2.16626 0.03770 -3.13582 -3.07638 0.03329 -3.11723 0.00638 0.01962 -3.13996 3.12917 -0.03305 0.00832 3.12928 -3.12379 0.00904 -0.00312 3.12971 -0.00203 3.12676 -3.11133 0.01746 0.01715 -3.13991 -3.10616 0.01996 3.12607 -0.00477 0.00463 -3.12620 -0.00571 3.14095 -3.13859 0.00807 -0.02589 3.13128 3.12856 0.00254 -2.52649 0.56887 0.59281 -2.59502 0.07430 -3.03440 -3.01927 0.15523 1.72937 -2.43277 -0.35030 -1.44303 0.67802 2.76048 0.00259 -3.13518 3.13355 -0.00422 -3.12833 0.00938 0.00832 -3.13716 0.06034 -3.10079 -3.08417 0.03788 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -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 0.00001 -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 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-0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00023 0.00023 -0.00018 -0.00018 -0.00025 -0.00027 0.00016 0.00013 -0.00005 -0.00006 -0.00004 0.00003 -0.00010 -0.00011 -0.00001 -0.00009 -0.00007 -0.00008 -0.00001 -0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00001 -0.00000 0.00007 0.00005 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00038 -0.00037 -0.00036 -0.00034 0.00014 0.00015 0.00012 0.00014 0.00007 0.00006 0.00005 0.00006 0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00008 0.00017 0.00001 0.00010 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00006 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00023 0.00023 -0.00018 -0.00018 -0.00025 -0.00027 0.00016 0.00013 -0.00005 -0.00006 -0.00004 0.00003 -0.00010 -0.00011 -0.00001 -0.00009 -0.00007 -0.00008 -0.00001 -0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00001 -0.00000 0.00007 0.00005 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00038 -0.00037 -0.00036 -0.00034 0.00014 0.00015 0.00012 0.00014 0.00007 0.00006 0.00005 0.00006 0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00008 0.00017 0.00001 0.00010 2.56315 2.56202 2.55782 2.54771 2.54745 2.32428 2.69713 2.55185 1.91436 2.52956 2.51414 2.51664 2.51596 2.65710 2.80922 2.64834 2.63720 2.64612 2.64668 2.63070 2.04840 2.63015 2.04846 2.61111 2.04657 2.63124 2.04522 2.63517 2.04811 2.04781 2.85591 2.65171 2.88244 2.62107 2.61295 2.04658 2.63225 2.04752 2.04700 2.15845 2.05612 2.04519 2.06093 2.05243 2.13466 2.05936 2.08883 2.11323 2.06277 2.10717 2.09440 2.10902 2.07957 2.11786 2.07226 2.09263 2.09942 2.07771 2.10591 2.08441 2.11925 2.07934 2.11119 2.09071 2.08126 2.09255 2.09115 2.09941 2.08897 2.09118 2.10293 2.17443 2.11243 1.99609 2.02539 2.09658 2.16029 2.12176 1.99879 2.16221 2.09614 2.07561 2.11139 2.07727 2.12355 2.08236 2.07768 2.10301 2.10248 1.88066 1.85755 1.95874 1.85968 1.95881 1.94245 2.11626 2.05387 2.11306 2.11528 2.05342 2.11434 -1.08264 2.05420 2.29669 -0.84966 0.04613 -3.07229 2.95137 -0.16705 3.04074 -0.05643 -0.00781 3.13667 -0.02237 3.08920 -0.04290 3.11748 -0.07958 3.06689 3.09035 -0.04637 2.21614 -0.94655 -0.95425 2.16624 0.03771 -3.13582 -3.07632 0.03334 -3.11723 0.00637 0.01963 -3.13996 3.12914 -0.03306 0.00830 3.12928 -3.12376 0.00905 -0.00309 3.12972 -0.00202 3.12677 -3.11131 0.01748 0.01716 -3.13990 -3.10614 0.01999 3.12609 -0.00477 0.00464 -3.12623 -0.00572 3.14094 -3.13858 0.00808 -0.02591 3.13126 3.12855 0.00254 -2.52687 0.56850 0.59245 -2.59536 0.07444 -3.03424 -3.01914 0.15536 1.72944 -2.43270 -0.35025 -1.44297 0.67807 2.76052 0.00256 -3.13518 3.13354 -0.00420 -3.12832 0.00937 0.00833 -3.13717 0.06042 -3.10062 -3.08416 0.03798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001139 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.543001e-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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 26 26 27 22 24 25 25 25 19 11 19 29 20 26 21 27 11 12 13 14 15 16 17 28 18 30 22 31 23 32 18 33 34 20 21 25 24 24 35 27 36 37 1.3563 1.3558 1.3536 1.3482 1.348 1.23 1.4273 1.3504 1.013 1.3386 1.3304 1.3317 1.3314 1.4061 1.4866 1.4014 1.3955 1.4003 1.4006 1.3921 1.084 1.3918 1.084 1.3817 1.083 1.3924 1.0823 1.3945 1.0838 1.0837 1.5113 1.4032 1.5253 1.387 1.3827 1.083 1.3929 1.0835 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 19 20 21 11 11 12 7 7 10 10 10 15 10 10 17 11 11 18 12 12 22 12 12 23 13 13 18 14 14 17 6 6 7 8 8 19 9 9 20 1 1 15 16 16 24 2 2 22 3 3 3 4 4 5 8 8 27 9 9 26 7 7 7 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 19 29 29 26 27 12 13 13 10 14 14 15 16 16 17 28 28 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 7 20 20 19 21 21 20 25 25 15 24 24 24 35 35 22 23 23 4 5 21 5 21 21 27 36 36 26 37 37 123.6669 117.8068 117.1799 118.0825 117.5949 122.3072 117.9925 119.6806 121.0782 118.1888 120.7324 119.9987 120.8399 119.1506 121.3442 118.7319 119.8986 120.2877 119.0442 120.66 119.4285 121.4246 119.1365 120.9619 119.789 119.2472 119.8947 119.8136 120.2876 119.6894 119.8155 120.4891 124.5854 121.0335 114.3676 116.0469 120.1251 123.7751 121.5692 114.5226 123.8841 120.1003 118.9237 120.9732 119.0195 121.6701 119.3097 119.0423 120.4941 120.4633 107.7555 106.4305 112.2256 106.5531 112.2314 111.293 121.2531 117.6778 121.0688 121.1963 117.6522 121.1425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 29 29 11 11 29 29 26 26 20 20 27 27 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 16 16 10 10 15 15 10 10 28 28 11 11 30 30 12 12 31 31 12 12 32 32 13 13 33 33 6 6 7 7 8 8 19 19 9 9 9 20 20 20 1 1 15 15 16 16 35 35 8 8 36 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 11 11 11 11 19 19 19 19 20 20 26 26 21 21 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 10 14 10 14 6 20 6 20 19 21 27 36 20 25 26 37 7 14 7 14 15 16 15 16 17 28 17 28 18 30 18 30 22 31 22 31 23 32 23 32 18 33 18 33 17 34 17 34 1 24 1 24 24 35 24 35 14 34 14 34 8 21 8 21 9 25 9 25 3 4 5 3 4 5 2 23 2 23 2 22 2 22 9 37 9 -62.0436 117.6837 131.6009 -48.6718 2.6573 -176.0133 169.0918 -9.5789 174.2244 -3.2296 -0.4454 179.7167 -1.2757 177.0042 -2.4576 178.6239 -4.5556 175.7241 177.0647 -2.6556 126.973 -54.2357 -54.6738 124.1175 2.1599 -179.669 -176.2638 1.9072 -178.6041 0.3654 1.1241 -179.9064 179.2881 -1.8939 0.4764 179.2944 -178.9802 0.5177 -0.1788 179.3191 -0.1162 179.1504 -178.2662 1.0004 0.9828 -179.9034 -177.9699 1.1439 179.1105 -0.2731 0.2652 -179.1183 -0.3272 179.9632 -179.8278 0.4626 -1.4834 179.4089 179.2535 0.1458 -144.757 32.5937 33.9657 -148.6835 4.2569 -173.858 -172.9912 8.8939 99.0858 -139.3872 -20.0706 -82.6795 38.8475 158.1641 0.1485 -179.6324 179.5392 -0.2417 -179.24 0.5376 0.4765 -179.7458 3.4574 -177.662 -176.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 654 A 654 1052 681 96 96 2530.4427178501 37 37 37 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 -0.0409426684 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.701165 0.000000 5.230928 5.543830 0.000000 4.150526 3.741648 2.182370 0.000000 5.801358 5.066392 2.163694 2.161120 0.000000 4.927488 5.657838 2.905228 2.767253 4.335572 0.000000 6.118899 6.268430 4.777489 3.902044 5.521409 2.285152 0.000000 7.798691 7.457245 4.465105 4.201318 4.711762 3.478142 2.749751 0.000000 7.594599 6.945351 3.197779 3.466931 2.603703 4.277106 4.767051 2.773651 0.000000 4.872918 5.625687 5.790196 4.652980 6.726777 3.148813 2.466995 5.183796 6.775248 0.000000 5.958273 6.496660 5.659643 4.756612 6.615782 2.845641 1.427274 4.130848 6.133293 1.406075 0.000000 3.645356 4.139204 5.152272 3.661111 5.814080 3.089428 2.939205 5.307446 6.340504 1.486574 2.534015 0.000000 5.319565 6.425792 6.952666 5.919508 8.022361 4.295907 3.727009 6.468155 8.141623 1.401444 2.406419 2.497429 0.000000 7.179906 7.862562 6.743057 6.069162 7.825300 3.873777 2.422076 4.725928 7.051148 2.435185 1.395547 3.809661 2.777849 0.000000 2.372485 3.635080 4.944141 3.667815 5.777234 3.370939 4.030694 6.194108 6.784080 2.500435 3.639958 1.400269 3.089263 4.838483 0.000000 4.117624 3.637747 5.314950 3.417566 5.441059 3.680539 3.103074 5.051633 5.942479 2.511204 3.150574 1.400561 3.601715 4.460316 2.415143 0.000000 6.654994 7.802945 7.856041 7.016181 9.043732 5.033787 4.212735 6.865813 8.853518 2.435508 2.786411 3.786221 1.392107 2.409211 4.436450 4.792457 0.000000 7.485174 8.437943 7.771565 7.084126 8.961247 4.866697 3.705705 6.113641 8.374579 2.816151 2.417418 4.300935 2.411968 1.391815 5.165375 5.140054 1.394474 0.000000 5.659047 5.899940 3.454145 2.923538 4.390204 1.229950 1.350391 2.419176 3.787105 3.140745 2.449001 3.197643 4.440129 3.478286 3.912831 3.417815 5.081128 4.694825 0.000000 6.555191 6.341495 3.241177 2.930781 3.670830 2.390260 2.406574 1.338584 2.387310 4.551927 3.770289 4.427208 5.892768 4.668314 5.119875 4.265133 6.504764 5.988822 1.511287 0.000000 6.433550 6.023058 2.391768 2.387521 2.374269 2.993031 3.665963 2.376186 1.331748 5.508200 4.961691 5.062270 6.864452 5.974523 5.485195 4.792969 7.628221 7.246908 2.571171 1.403219 0.000000 1.356348 2.363816 4.897608 3.425337 5.359653 4.121203 4.950303 6.744941 6.833744 3.764351 4.822111 2.402341 4.401000 6.103887 1.381740 2.761481 5.774329 6.508436 4.645116 5.577773 5.627745 0.000000 3.631696 2.377499 5.285487 3.177799 5.010279 4.398223 4.256043 5.737809 6.018585 3.793520 4.487760 2.430413 4.790680 5.829324 2.799138 1.392397 6.067196 6.505773 4.261092 4.829290 4.976721 2.404233 0.000000 2.362885 1.355753 5.069802 3.172879 4.960692 4.577016 5.045596 6.543226 6.468254 4.270219 5.167323 2.783725 5.103973 6.522134 2.409483 2.391359 6.471308 7.082476 4.796195 5.448811 5.388381 1.387014 1.382711 0.000000 5.279817 4.967312 1.353557 1.348192 1.348048 2.994965 4.301544 3.797005 2.405478 5.537053 5.361344 4.777270 6.830540 6.540769 4.827809 4.595969 7.788604 7.668016 3.099970 2.584981 1.525307 4.691049 4.470111 4.510977 0.000000 8.759902 8.193137 4.917350 4.861669 4.797984 4.600914 4.067768 1.330437 2.373610 6.489309 5.455607 6.510654 7.789880 6.007128 7.345405 6.120939 8.187863 7.397475 3.647163 2.288791 2.670285 7.755292 6.629815 7.429805 4.192253 0.000000 8.675533 7.979901 4.385576 4.569161 3.914446 4.922012 4.918595 2.373442 1.331397 7.192376 6.333322 6.967324 8.544605 7.058426 7.608211 6.524798 9.096141 8.434930 4.189862 2.683274 2.277898 7.802773 6.771213 7.410853 3.640447 1.392918 0.000000 4.843202 6.119250 7.330835 6.209437 8.355357 4.903738 4.604855 7.323742 8.773288 2.144656 3.387380 2.680657 1.083968 3.861729 2.888036 3.796670 2.148795 3.393971 5.186620 6.631661 7.470008 4.073297 4.773351 4.877045 7.239268 8.629459 9.287748 0.000000 6.986919 6.853291 5.362251 4.456164 5.852597 3.152160 1.013033 2.338101 4.721152 3.252717 2.100554 3.735239 4.438714 2.721956 4.926544 3.611243 4.769281 4.070381 2.024735 2.489590 3.825345 5.768013 4.721801 5.685288 4.732407 3.579840 4.617128 5.353559 0.000000 8.036954 8.591939 6.942247 6.439773 7.991285 4.201115 2.614514 4.330179 6.866494 3.408969 2.142768 4.673959 3.861600 1.083998 5.733716 5.168164 3.396975 2.156600 3.626740 4.554053 5.929882 6.946544 6.508659 7.280131 6.719983 5.521061 6.685830 4.945518 2.595560 0.000000 2.599250 4.493174 5.209683 4.342177 6.370921 3.535987 4.459528 6.692860 7.345480 2.732668 3.871415 2.171393 2.960125 4.879283 1.082996 3.408541 4.188301 5.015591 4.299805 5.619994 6.025574 2.130557 3.881741 3.382031 5.354972 7.881854 8.170072 2.669761 5.425788 5.806942 0.000000 5.199858 4.513238 5.843955 3.982120 5.845101 4.052122 2.829317 4.682211 5.923515 2.721304 2.983484 2.153842 3.826269 4.158889 3.397206 1.082284 4.804703 4.936877 3.467058 4.165771 4.877621 3.843741 2.140714 3.369780 4.999544 5.728877 6.296206 4.209949 3.052873 4.741915 4.309399 0.000000 7.196340 8.499454 8.796998 7.981406 10.034844 6.016941 5.296462 7.940100 9.920199 3.412199 3.870193 4.643806 2.147764 3.394112 5.129296 5.674141 1.083814 2.154919 6.140383 7.577798 8.683929 6.432159 6.886953 7.203519 8.786993 9.260337 10.174202 2.471334 5.838516 4.298089 4.759885 5.725165 0.000000 8.528204 9.520435 8.659591 8.086032 9.899701 5.764094 4.568333 6.751746 9.145271 3.899751 3.397427 5.384221 3.397373 2.147388 6.228621 6.193020 2.156913 1.083653 5.562269 6.773837 8.077574 7.580160 7.567441 8.165059 8.593369 7.982834 9.098161 4.293616 4.800427 2.483476 6.020011 5.922187 2.490904 0.000000 4.494530 2.610482 5.786669 3.605728 5.106480 5.169550 4.817821 5.934389 6.060400 4.676028 5.213978 3.420039 5.698282 6.519945 3.881941 2.166825 6.915906 7.267959 4.857052 5.152014 5.195839 3.379796 1.083006 2.133289 4.786456 6.670509 6.749163 5.715294 5.093400 7.107254 4.964342 2.489900 7.745815 8.300860 0.000000 9.751877 9.138167 5.983768 5.910125 5.837656 5.503072 4.679959 2.069591 3.353709 7.140150 5.997695 7.295382 8.385188 6.357552 8.227782 6.877192 8.649446 7.734395 4.487114 3.263789 3.753417 8.700356 7.458556 8.350783 5.274213 1.083499 2.161462 9.281621 4.018227 5.725052 8.758993 6.357110 9.703300 8.206897 7.444574 0.000000 9.619374 8.804947 5.177162 5.478573 4.498550 5.977612 5.976018 3.353778 2.069942 8.268942 7.392319 8.026219 9.621621 8.072236 8.651619 7.528862 10.154452 9.455266 5.271139 3.766106 3.253517 8.783174 7.698967 8.332063 4.475191 2.162002 1.083226 10.367038 5.615038 7.639649 9.223238 7.274522 11.232221 10.081486 7.590395 2.512534 0.000000 C18H10F5N3O 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 0 369.2041159999997 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0.2328991 0.1790508 0.1157202 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= 654 RedAO= T EigKep= 1.29D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 9.12D-07 NBFU= 650 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= 671 671 671 671 671 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08278407613 -1431.08278408 1 1.425923976229e+03 -8.421423480309e+03 3.034002897966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781828 LenY= 4245317386 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11454 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= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.32D-14 1.00D-09 XBig12= 3.22D+02 8.69D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.32D-14 1.00D-09 XBig12= 6.14D+01 1.03D+00. 111 vectors produced by pass 2 Test12= 5.32D-14 1.00D-09 XBig12= 4.69D-01 6.05D-02. 111 vectors produced by pass 3 Test12= 5.32D-14 1.00D-09 XBig12= 2.98D-03 4.56D-03. 111 vectors produced by pass 4 Test12= 5.32D-14 1.00D-09 XBig12= 1.17D-05 3.14D-04. 111 vectors produced by pass 5 Test12= 5.32D-14 1.00D-09 XBig12= 2.44D-08 1.05D-05. 60 vectors produced by pass 6 Test12= 5.32D-14 1.00D-09 XBig12= 4.29D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 5.32D-14 1.00D-09 XBig12= 7.21D-14 2.83D-08. 2 vectors produced by pass 8 Test12= 5.32D-14 1.00D-09 XBig12= 1.35D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 731 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.309 25.413 385.769 45.561 -22.368 258.474 386.399 25.107 422.795 51.187 -34.831 291.892 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117447S 2022-01-13T19:40:07.000 -24.72578 -24.72570 -24.72456 -24.70721 -24.70707 -19.11756 -14.36196 -14.35985 -14.35845 -10.44749 -10.30462 -10.27356 -10.27251 -10.26569 -10.26050 -10.23861 -10.23772 -10.22970 -10.20192 -10.20003 -10.19234 -10.19166 -10.18759 -10.18420 -10.18279 -10.18179 -10.18035 -1.33362 -1.25074 -1.24530 -1.24287 -1.23753 -1.07038 -1.01837 -0.96093 -0.94223 -0.88823 -0.86348 -0.83029 -0.79587 -0.77106 -0.76580 -0.74484 -0.73863 -0.70487 -0.68162 -0.65736 -0.64857 -0.63400 -0.61894 -0.61298 -0.61024 -0.60246 -0.59067 -0.57161 -0.56787 -0.55529 -0.54400 -0.52853 -0.52406 -0.50133 -0.49961 -0.49455 -0.49081 -0.48732 -0.47729 -0.46877 -0.46789 -0.46517 -0.45943 -0.45344 -0.44850 -0.44660 -0.44474 -0.43957 -0.43398 -0.43002 -0.42452 -0.41890 -0.40940 -0.40038 -0.38615 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0.32694 0.33331 0.33657 0.34207 0.34308 0.35110 0.35180 0.35478 0.35722 0.36243 0.36367 0.36702 0.36887 0.37595 0.38170 0.38426 0.38597 0.39178 0.39374 0.39683 0.40071 0.40562 0.41453 0.42008 0.42364 0.42760 0.43828 0.44151 0.44425 0.45177 0.46182 0.47256 0.47484 0.48487 0.49388 0.49820 0.50849 0.51669 0.51832 0.52721 0.53147 0.53840 0.54497 0.55012 0.55106 0.55446 0.56232 0.56376 0.57399 0.57694 0.57807 0.58646 0.59497 0.60222 0.60551 0.61307 0.61930 0.62208 0.63104 0.63288 0.64019 0.64456 0.64897 0.65654 0.66443 0.66890 0.67188 0.67994 0.68806 0.69084 0.69291 0.69879 0.70349 0.70798 0.71149 0.71893 0.72566 0.72930 0.73182 0.73768 0.74380 0.75130 0.75255 0.76304 0.76898 0.77474 0.77855 0.78754 0.79129 0.79384 0.80383 0.80572 0.81284 0.82153 0.82474 0.83005 0.83453 0.84099 0.85593 0.86280 0.86698 0.87020 0.88042 0.88337 0.89008 0.89752 0.90522 0.91809 0.92346 0.92625 0.93445 0.94865 0.95143 0.95342 0.96193 0.96824 0.97607 0.98338 0.98792 0.99632 1.00563 1.01098 1.01396 1.02753 1.03240 1.03375 1.04358 1.05143 1.06194 1.06693 1.07369 1.08052 1.08955 1.09938 1.10683 1.11483 1.13757 1.14107 1.14761 1.14896 1.16149 1.16758 1.18917 1.19521 1.22446 1.23275 1.24163 1.25442 1.26453 1.27185 1.28468 1.29721 1.30508 1.32048 1.34173 1.34551 1.36245 1.37719 1.39355 1.41240 1.41505 1.42535 1.43467 1.44578 1.45594 1.45639 1.46281 1.46730 1.47876 1.48245 1.49202 1.49985 1.50321 1.51020 1.51481 1.51780 1.51850 1.52702 1.53632 1.53678 1.54711 1.54863 1.55455 1.56507 1.57036 1.57336 1.57627 1.58836 1.59096 1.60032 1.61414 1.61846 1.62176 1.63458 1.64145 1.65368 1.67211 1.67611 1.68171 1.68330 1.70439 1.70747 1.71564 1.72061 1.73890 1.74299 1.74646 1.75125 1.75281 1.76442 1.78180 1.78861 1.79355 1.80666 1.82789 1.83604 1.84337 1.85129 1.85978 1.86681 1.88488 1.89194 1.90909 1.91538 1.92572 1.93497 1.94153 1.95167 1.95536 1.96438 1.97398 1.98680 1.99027 1.99791 2.00800 2.01317 2.02186 2.02958 2.03128 2.03683 2.04148 2.05391 2.06837 2.07307 2.08408 2.10522 2.10771 2.12131 2.12606 2.13484 2.14560 2.17081 2.18204 2.22188 2.23161 2.24114 2.26033 2.26616 2.27388 2.30448 2.31451 2.31910 2.32922 2.35079 2.36272 2.36620 2.37318 2.40681 2.43103 2.43872 2.45989 2.46417 2.48040 2.51293 2.56055 2.59023 2.59638 2.60039 2.61411 2.61822 2.64027 2.65058 2.69271 2.69800 2.70854 2.71525 2.72488 2.73806 2.74448 2.75325 2.75622 2.76081 2.76916 2.77467 2.78396 2.78572 2.78981 2.80953 2.81596 2.82565 2.83778 2.84486 2.85296 2.85574 2.86648 2.87349 2.88149 2.89194 2.89845 2.90748 2.91653 2.92020 2.92865 2.94235 2.94823 2.95522 2.96088 2.98893 3.00014 3.01248 3.02857 3.03182 3.08093 3.09766 3.10942 3.11908 3.13275 3.16619 3.18242 3.19804 3.21414 3.24617 3.26245 3.28800 3.34430 3.34865 3.37573 3.38864 3.39402 3.41581 3.42222 3.45004 3.52671 3.53692 3.54863 3.57027 3.59135 3.60908 3.63894 3.66420 3.68868 3.70588 3.72485 3.74190 3.75162 3.75777 3.76742 3.76929 3.77447 3.78050 3.78972 3.81567 3.84313 3.84682 3.86615 3.87904 3.90084 3.91348 3.91876 3.93409 3.94163 3.97158 3.97779 3.99350 4.02602 4.04318 4.04835 4.09531 4.10028 4.10660 4.12722 4.14000 4.14972 4.17754 4.19393 4.19870 4.20594 4.34134 4.42596 4.55005 4.65829 4.80874 4.83911 4.84519 4.86769 4.89706 4.92541 4.94341 4.97863 5.07876 5.16923 5.31099 5.38813 5.82428 6.32877 6.33909 6.35745 6.36675 6.38469 6.39471 6.40107 6.41067 6.47018 6.47918 6.50194 6.67133 6.75384 6.79588 6.81796 23.52045 23.57043 23.69126 23.71621 23.83885 23.88069 23.92607 23.93533 23.95622 23.98104 24.00695 24.02666 24.06140 24.07408 24.08493 24.10533 24.17335 24.18933 35.53542 35.64651 35.71046 50.03576 66.75749 66.76516 66.79384 66.81676 66.82972 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 F F F F F O N N N 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 -0.199482 -0.187920 -0.088830 -0.029254 -0.120278 -0.360620 -0.125913 -0.007436 -0.037718 0.643271 0.111488 1.622120 -0.436475 -0.318593 -0.400202 -0.962081 -0.411941 -0.229602 -0.039184 0.397976 -0.508310 -0.268551 -0.055544 -0.146538 0.058307 0.125308 0.004070 0.166139 0.370317 0.169991 0.180195 0.175045 0.169590 0.171334 0.183596 0.192709 0.193013 -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 25 26 27 F F F F F O N N N C C C C C C C C C C C C C C C C C C -0.199482 -0.187920 -0.088830 -0.029254 -0.120278 -0.360620 0.244404 -0.007436 -0.037718 0.643271 0.111488 1.622120 -0.270335 -0.148602 -0.220006 -0.787037 -0.242351 -0.058268 -0.039184 0.397976 -0.508310 -0.268551 0.128052 -0.146538 0.058307 0.318018 0.197082 0.00000 2.25002987e-01 -4.18187891e+00 2.66617253e+00 3.71308940e+02 2.54131043e+01 3.85768537e+02 4.55611179e+01 -2.23677172e+01 2.58473583e+02 -9.9969 -8.2140 -1.6139 0.0004 0.0009 0.0010 13.3804 28.5269 42.2237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7978 28.4581 42.1554 47.9319 60.4483 68.7607 81.4926 90.1764 109.0041 142.9750 167.8808 174.2457 206.5703 217.5508 238.5931 262.8105 284.8506 289.6511 296.1995 323.6218 350.8046 381.7873 410.8034 423.2515 450.7219 465.2035 475.4832 492.7534 498.4526 516.5807 541.8717 550.5055 566.0807 590.3571 601.3261 609.8519 617.7235 645.9703 648.8844 699.6106 717.1345 722.1725 743.0092 758.8112 769.4948 779.3358 798.8723 838.4139 842.1436 863.2736 885.7873 890.3636 897.7467 912.3636 935.1920 972.8901 979.7686 1009.9439 1010.9830 1043.6583 1054.5135 1070.2738 1075.6904 1089.8261 1119.2164 1125.6799 1131.0445 1151.8276 1177.5394 1182.4454 1226.5783 1229.7264 1236.0125 1249.9443 1275.7954 1277.5550 1297.1142 1317.8304 1323.3681 1325.5036 1333.4400 1432.6195 1435.8699 1468.5634 1474.3040 1514.4883 1529.3532 1540.8257 1581.6176 1606.6376 1609.5881 1631.9690 1638.0302 1650.0567 1674.8439 3174.5048 3181.8981 3189.8039 3195.3561 3195.8543 3199.0647 3201.5246 3208.5054 3209.1271 3569.5209 9.2759 10.6177 7.6316 12.0517 11.3128 7.1122 5.4694 6.1439 7.2659 6.9615 8.3381 6.5086 6.9481 8.2690 7.5059 12.1862 10.4383 9.4632 8.8454 5.3479 8.0813 6.3515 9.9475 7.0126 4.6261 3.4685 5.7876 4.7869 3.5361 2.1734 2.9893 5.2111 11.4718 5.3848 6.9510 6.5763 7.1845 5.0326 7.6666 6.8422 9.4211 3.4388 5.1292 4.9911 1.9424 2.5933 6.5468 1.6024 6.5506 4.9084 1.6190 1.2773 1.6710 5.4511 4.6357 1.3491 1.4476 1.4818 1.3189 2.9837 9.1358 2.1464 12.1776 3.8210 6.3168 2.9029 1.8876 2.7918 1.7226 1.1031 3.5427 3.2045 2.4300 2.3747 1.5430 2.0705 2.6039 4.4398 3.4807 5.2313 3.0005 2.9334 4.0220 2.3384 2.3446 2.8660 2.5546 3.0838 8.5144 6.2659 5.5239 7.8908 6.2141 7.4687 9.7713 1.0870 1.0899 1.0941 1.0907 1.0895 1.0984 1.0927 1.0961 1.0984 1.0777 0.0006 0.0051 0.0080 0.0163 0.0244 0.0198 0.0214 0.0294 0.0509 0.0838 0.1385 0.1164 0.1747 0.2306 0.2517 0.4959 0.4990 0.4678 0.4572 0.3300 0.5860 0.5455 0.9891 0.7402 0.5537 0.4423 0.7709 0.6848 0.5176 0.3417 0.5171 0.9305 2.1659 1.1057 1.4809 1.4410 1.6152 1.2373 1.9019 1.9731 2.8547 1.0567 1.6684 1.6932 0.6777 0.9280 2.4617 0.6637 2.7372 2.1552 0.7484 0.5966 0.7935 2.6735 2.3888 0.7523 0.8188 0.8905 0.7942 1.9148 5.9855 1.4486 8.3021 2.6739 4.6621 2.1672 1.4227 2.1823 1.4073 0.9087 3.1403 2.8552 2.1873 2.1859 1.4797 1.9911 2.5812 4.5429 3.5915 5.4153 3.1434 3.5471 4.8857 2.9714 3.0026 3.8731 3.5204 4.3136 12.5489 9.5296 8.4319 12.3821 9.8237 11.9810 16.1492 6.4539 6.5016 6.5589 6.5615 6.5563 6.6228 6.5989 6.6483 6.6645 8.0902 1.5883 0.7626 0.1427 4.2250 1.6916 0.3759 1.2206 0.0830 8.1698 6.6634 9.2690 5.3406 0.4448 0.9650 1.6890 5.0123 1.6185 1.9121 5.5414 4.1185 4.7732 20.5206 15.1483 19.4087 6.2344 5.6929 48.4980 32.8946 18.2150 73.6429 35.1743 16.7559 9.5730 11.9355 10.4392 0.3622 27.1650 4.5542 11.9240 7.0709 27.5171 4.0872 11.2093 31.8573 152.7190 94.8612 2.2402 49.6249 4.2607 9.2428 3.6807 31.5086 70.6407 34.6360 19.0680 0.8075 3.7959 0.5863 0.0848 13.8516 313.6319 18.3492 449.2799 152.0630 237.1524 131.8351 13.7189 211.4510 25.6987 0.8330 6.3892 50.6213 124.9107 50.0024 14.2965 98.7725 43.0527 187.4366 74.0115 4.0328 72.9381 111.8422 62.5650 27.5436 21.1323 432.1136 322.4745 227.1473 14.7599 30.3428 26.4951 30.2538 38.4795 4.7913 554.8522 0.3227 4.6616 15.4761 0.9243 3.6682 15.4407 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pyraziflumid/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraziflumid CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 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 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 681 A 654 A 654 1052 681 96 96 2530.4427178501 37 37 37 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 -0.0409426684 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.701165 0.000000 5.230928 5.543830 0.000000 4.150526 3.741648 2.182370 0.000000 5.801358 5.066392 2.163694 2.161120 0.000000 4.927488 5.657838 2.905228 2.767253 4.335572 0.000000 6.118899 6.268430 4.777489 3.902044 5.521409 2.285152 0.000000 7.798691 7.457245 4.465105 4.201318 4.711762 3.478142 2.749751 0.000000 7.594599 6.945351 3.197779 3.466931 2.603703 4.277106 4.767051 2.773651 0.000000 4.872918 5.625687 5.790196 4.652980 6.726777 3.148813 2.466995 5.183796 6.775248 0.000000 5.958273 6.496660 5.659643 4.756612 6.615782 2.845641 1.427274 4.130848 6.133293 1.406075 0.000000 3.645356 4.139204 5.152272 3.661111 5.814080 3.089428 2.939205 5.307446 6.340504 1.486574 2.534015 0.000000 5.319565 6.425792 6.952666 5.919508 8.022361 4.295907 3.727009 6.468155 8.141623 1.401444 2.406419 2.497429 0.000000 7.179906 7.862562 6.743057 6.069162 7.825300 3.873777 2.422076 4.725928 7.051148 2.435185 1.395547 3.809661 2.777849 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2.993031 3.665963 2.376186 1.331748 5.508200 4.961691 5.062270 6.864452 5.974523 5.485195 4.792969 7.628221 7.246908 2.571171 1.403219 0.000000 1.356348 2.363816 4.897608 3.425337 5.359653 4.121203 4.950303 6.744941 6.833744 3.764351 4.822111 2.402341 4.401000 6.103887 1.381740 2.761481 5.774329 6.508436 4.645116 5.577773 5.627745 0.000000 3.631696 2.377499 5.285487 3.177799 5.010279 4.398223 4.256043 5.737809 6.018585 3.793520 4.487760 2.430413 4.790680 5.829324 2.799138 1.392397 6.067196 6.505773 4.261092 4.829290 4.976721 2.404233 0.000000 2.362885 1.355753 5.069802 3.172879 4.960692 4.577016 5.045596 6.543226 6.468254 4.270219 5.167323 2.783725 5.103973 6.522134 2.409483 2.391359 6.471308 7.082476 4.796195 5.448811 5.388381 1.387014 1.382711 0.000000 5.279817 4.967312 1.353557 1.348192 1.348048 2.994965 4.301544 3.797005 2.405478 5.537053 5.361344 4.777270 6.830540 6.540769 4.827809 4.595969 7.788604 7.668016 3.099970 2.584981 1.525307 4.691049 4.470111 4.510977 0.000000 8.759902 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5.725052 8.758993 6.357110 9.703300 8.206897 7.444574 0.000000 9.619374 8.804947 5.177162 5.478573 4.498550 5.977612 5.976018 3.353778 2.069942 8.268942 7.392319 8.026219 9.621621 8.072236 8.651619 7.528862 10.154452 9.455266 5.271139 3.766106 3.253517 8.783174 7.698967 8.332063 4.475191 2.162002 1.083226 10.367038 5.615038 7.639649 9.223238 7.274522 11.232221 10.081486 7.590395 2.512534 0.000000 C18H10F5N3O 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 0 369.2041159999997 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0.2328991 0.1790508 0.1157202 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= 654 RedAO= T EigKep= 1.29D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 9.12D-07 NBFU= 650 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= 671 671 671 671 671 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08278407629 -1431.08278408 1 1.425923975898e+03 -8.421423481328e+03 3.034002899315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781828 LenY= 4245317386 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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2.59023 2.59638 2.60039 2.61411 2.61822 2.64027 2.65058 2.69271 2.69800 2.70854 2.71525 2.72488 2.73806 2.74448 2.75325 2.75622 2.76081 2.76916 2.77467 2.78396 2.78572 2.78981 2.80953 2.81596 2.82565 2.83778 2.84486 2.85296 2.85574 2.86648 2.87349 2.88149 2.89194 2.89845 2.90748 2.91653 2.92020 2.92865 2.94235 2.94823 2.95522 2.96088 2.98893 3.00014 3.01248 3.02857 3.03182 3.08093 3.09766 3.10942 3.11908 3.13275 3.16619 3.18242 3.19804 3.21414 3.24617 3.26245 3.28800 3.34430 3.34865 3.37573 3.38864 3.39402 3.41581 3.42222 3.45004 3.52671 3.53692 3.54863 3.57027 3.59135 3.60908 3.63894 3.66420 3.68868 3.70588 3.72485 3.74190 3.75162 3.75777 3.76742 3.76929 3.77447 3.78050 3.78972 3.81567 3.84313 3.84682 3.86615 3.87904 3.90084 3.91348 3.91876 3.93409 3.94163 3.97158 3.97779 3.99350 4.02602 4.04318 4.04835 4.09531 4.10028 4.10660 4.12722 4.14000 4.14972 4.17754 4.19393 4.19870 4.20594 4.34134 4.42596 4.55005 4.65829 4.80874 4.83911 4.84519 4.86769 4.89706 4.92541 4.94341 4.97863 5.07876 5.16923 5.31099 5.38813 5.82428 6.32877 6.33909 6.35745 6.36675 6.38469 6.39471 6.40107 6.41067 6.47018 6.47918 6.50194 6.67133 6.75384 6.79588 6.81796 23.52045 23.57043 23.69126 23.71621 23.83885 23.88069 23.92607 23.93533 23.95622 23.98104 24.00695 24.02666 24.06140 24.07408 24.08493 24.10533 24.17335 24.18933 35.53542 35.64651 35.71046 50.03576 66.75749 66.76516 66.79384 66.81676 66.82972 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 F F F F F O N N N 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 -0.199482 -0.187920 -0.088830 -0.029254 -0.120278 -0.360620 -0.125913 -0.007436 -0.037718 0.643270 0.111488 1.622120 -0.436474 -0.318593 -0.400202 -0.962081 -0.411941 -0.229602 -0.039184 0.397976 -0.508310 -0.268551 -0.055543 -0.146537 0.058307 0.125308 0.004070 0.166139 0.370317 0.169991 0.180195 0.175045 0.169590 0.171334 0.183596 0.192709 0.193013 -0.00000 0.5719 -10.6293 6.7767 12.6187 -125.0241 -149.2198 -152.5009 -11.5143 11.5144 -4.2616 17.2242 -6.9716 -10.2526 -11.5143 11.5144 -4.2616 45.6648 -99.1955 14.4825 43.8406 -101.9411 10.4690 24.4875 24.5930 12.4329 -22.5806 -5580.0410 -4413.2628 -830.6048 -302.1555 259.1617 99.0382 -69.7355 -11.9560 -20.2619 -1510.7739 -1219.2161 -877.6375 -51.7915 61.4552 -40.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 APULGAR 2022-01-13T00:00:00.000 0 Wavefunction pyraziflumid CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.0827841 RMSD=3.841e-09 Dipole=1.48089,-3.103242,3.5810712 Quadrupole=11.3005106,-7.8243783,-3.4761323,3.9413942,12.6491499,2.2467843 PG=C01 [X(C18H10F5N3O1)] 0 -3.0938534073 2.0822699431 -2.1879937972 0 -2.704762287 3.4662432754 0.098820628 0 2.1094931167 1.6117042952 -1.9303852309 0 0.616956454 1.8034532925 -0.349782351 0 2.32551546 3.1258568034 -0.3999450781 0 0.7431507859 -0.8366270042 -1.1693787408 0 0.4296169156 -1.9139860771 0.821327646 0 2.99079907 -1.1490004176 1.4665213768 0 3.8867183714 1.3666056637 0.7167235579 0 -1.891183018 -2.0995214224 0.0055277325 0 -0.6933753011 -2.7024107281 0.4284070122 0 -2.0935876683 -0.6271123008 0.0362676368 0 -2.9313083205 -2.9341295131 -0.4253005683 0 -0.5699880103 -4.0918924671 0.4692373145 0 -2.5096129919 0.0466513819 -1.1185999038 0 -1.8976179316 0.1000651662 1.2171065531 0 -2.8070251546 -4.32035681 -0.3954978914 0 -1.6277602257 -4.9026280748 0.0680220729 0 1.0738178125 -1.0637117015 -0.0066793403 0 2.2920874422 -0.406146714 0.5994697581 0 2.7333210445 0.8819797883 0.2602531258 0 -2.708374606 1.4132554735 -1.072867474 0 -2.1068319923 1.4761591999 1.2540455402 0 -2.5073056242 2.1249472411 0.1005357205 0 1.9390891721 1.8514418835 -0.6091714068 0 4.1339353742 -0.6553564891 1.9351551898 0 4.6008507863 0.5935953685 1.5322535865 0 -3.8581235834 -2.481785463 -0.7590434704 0 0.8887281938 -2.1471977268 1.6937184064 0 0.3654193581 -4.5276340667 0.8011927407 0 -2.6614280428 -0.4772623426 -2.0541991604 0 -1.5868287164 -0.4119276016 2.1185565548 0 -3.6323474209 -4.9425016394 -0.721736309 0 -1.5241910038 -5.9807085557 0.1043433145 0 -1.959342427 2.0495856252 2.1608701057 0 4.6918165048 -1.2601053703 2.6401500842 0 5.5499501985 0.9776570799 1.885927764 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C18H10F5N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0939,2.0823,-2.188;-2.7048,3.4662,.0988;2.1095,1.6117,-1.9304;.617,1.8035,-.3498;2.3255,3.1259,-.3999;.7432,-.8366,-1.1694;.4296,-1.914,.8213;2.9908,-1.149,1.4665;3.8867,1.3666,.7167;-1.8912,-2.0995,.0055;-.6934,-2.7024,.4284;-2.0936,-.6271,.0363;-2.9313,-2.9341,-.4253;-.57,-4.0919,.4692;-2.5096,.0467,-1.1186;-1.8976,.1001,1.2171;-2.807,-4.3204,-.3955;-1.6278,-4.9026,.068;1.0738,-1.0637,-.0067;2.2921,-.4061,.5995;2.7333,.882,.2603;-2.7084,1.4133,-1.0729;-2.1068,1.4762,1.254;-2.5073,2.1249,.1005;1.9391,1.8514,-.6092;4.1339,-.6554,1.9352;4.6009,.5936,1.5323;-3.8581,-2.4818,-.759;.8887,-2.1472,1.6937;.3654,-4.5276,.8012;-2.6614,-.4773,-2.0542;-1.5868,-.4119,2.1186;-3.6323,-4.9425,-.7217;-1.5242,-5.9807,.1043;-1.9593,2.0496,2.1609;4.6918,-1.2601,2.6402;5.5499,.9777,1.8859; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pyraziflumid/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyraziflumid CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 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 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 681 A 654 A 654 1052 681 96 96 2530.4427178501 37 37 37 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 -0.0409426684 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.701165 0.000000 5.230928 5.543830 0.000000 4.150526 3.741648 2.182370 0.000000 5.801358 5.066392 2.163694 2.161120 0.000000 4.927488 5.657838 2.905228 2.767253 4.335572 0.000000 6.118899 6.268430 4.777489 3.902044 5.521409 2.285152 0.000000 7.798691 7.457245 4.465105 4.201318 4.711762 3.478142 2.749751 0.000000 7.594599 6.945351 3.197779 3.466931 2.603703 4.277106 4.767051 2.773651 0.000000 4.872918 5.625687 5.790196 4.652980 6.726777 3.148813 2.466995 5.183796 6.775248 0.000000 5.958273 6.496660 5.659643 4.756612 6.615782 2.845641 1.427274 4.130848 6.133293 1.406075 0.000000 3.645356 4.139204 5.152272 3.661111 5.814080 3.089428 2.939205 5.307446 6.340504 1.486574 2.534015 0.000000 5.319565 6.425792 6.952666 5.919508 8.022361 4.295907 3.727009 6.468155 8.141623 1.401444 2.406419 2.497429 0.000000 7.179906 7.862562 6.743057 6.069162 7.825300 3.873777 2.422076 4.725928 7.051148 2.435185 1.395547 3.809661 2.777849 0.000000 2.372485 3.635080 4.944141 3.667815 5.777234 3.370939 4.030694 6.194108 6.784080 2.500435 3.639958 1.400269 3.089263 4.838483 0.000000 4.117624 3.637747 5.314950 3.417566 5.441059 3.680539 3.103074 5.051633 5.942479 2.511204 3.150574 1.400561 3.601715 4.460316 2.415143 0.000000 6.654994 7.802945 7.856041 7.016181 9.043732 5.033787 4.212735 6.865813 8.853518 2.435508 2.786411 3.786221 1.392107 2.409211 4.436450 4.792457 0.000000 7.485174 8.437943 7.771565 7.084126 8.961247 4.866697 3.705705 6.113641 8.374579 2.816151 2.417418 4.300935 2.411968 1.391815 5.165375 5.140054 1.394474 0.000000 5.659047 5.899940 3.454145 2.923538 4.390204 1.229950 1.350391 2.419176 3.787105 3.140745 2.449001 3.197643 4.440129 3.478286 3.912831 3.417815 5.081128 4.694825 0.000000 6.555191 6.341495 3.241177 2.930781 3.670830 2.390260 2.406574 1.338584 2.387310 4.551927 3.770289 4.427208 5.892768 4.668314 5.119875 4.265133 6.504764 5.988822 1.511287 0.000000 6.433550 6.023058 2.391768 2.387521 2.374269 2.993031 3.665963 2.376186 1.331748 5.508200 4.961691 5.062270 6.864452 5.974523 5.485195 4.792969 7.628221 7.246908 2.571171 1.403219 0.000000 1.356348 2.363816 4.897608 3.425337 5.359653 4.121203 4.950303 6.744941 6.833744 3.764351 4.822111 2.402341 4.401000 6.103887 1.381740 2.761481 5.774329 6.508436 4.645116 5.577773 5.627745 0.000000 3.631696 2.377499 5.285487 3.177799 5.010279 4.398223 4.256043 5.737809 6.018585 3.793520 4.487760 2.430413 4.790680 5.829324 2.799138 1.392397 6.067196 6.505773 4.261092 4.829290 4.976721 2.404233 0.000000 2.362885 1.355753 5.069802 3.172879 4.960692 4.577016 5.045596 6.543226 6.468254 4.270219 5.167323 2.783725 5.103973 6.522134 2.409483 2.391359 6.471308 7.082476 4.796195 5.448811 5.388381 1.387014 1.382711 0.000000 5.279817 4.967312 1.353557 1.348192 1.348048 2.994965 4.301544 3.797005 2.405478 5.537053 5.361344 4.777270 6.830540 6.540769 4.827809 4.595969 7.788604 7.668016 3.099970 2.584981 1.525307 4.691049 4.470111 4.510977 0.000000 8.759902 8.193137 4.917350 4.861669 4.797984 4.600914 4.067768 1.330437 2.373610 6.489309 5.455607 6.510654 7.789880 6.007128 7.345405 6.120939 8.187863 7.397475 3.647163 2.288791 2.670285 7.755292 6.629815 7.429805 4.192253 0.000000 8.675533 7.979901 4.385576 4.569161 3.914446 4.922012 4.918595 2.373442 1.331397 7.192376 6.333322 6.967324 8.544605 7.058426 7.608211 6.524798 9.096141 8.434930 4.189862 2.683274 2.277898 7.802773 6.771213 7.410853 3.640447 1.392918 0.000000 4.843202 6.119250 7.330835 6.209437 8.355357 4.903738 4.604855 7.323742 8.773288 2.144656 3.387380 2.680657 1.083968 3.861729 2.888036 3.796670 2.148795 3.393971 5.186620 6.631661 7.470008 4.073297 4.773351 4.877045 7.239268 8.629459 9.287748 0.000000 6.986919 6.853291 5.362251 4.456164 5.852597 3.152160 1.013033 2.338101 4.721152 3.252717 2.100554 3.735239 4.438714 2.721956 4.926544 3.611243 4.769281 4.070381 2.024735 2.489590 3.825345 5.768013 4.721801 5.685288 4.732407 3.579840 4.617128 5.353559 0.000000 8.036954 8.591939 6.942247 6.439773 7.991285 4.201115 2.614514 4.330179 6.866494 3.408969 2.142768 4.673959 3.861600 1.083998 5.733716 5.168164 3.396975 2.156600 3.626740 4.554053 5.929882 6.946544 6.508659 7.280131 6.719983 5.521061 6.685830 4.945518 2.595560 0.000000 2.599250 4.493174 5.209683 4.342177 6.370921 3.535987 4.459528 6.692860 7.345480 2.732668 3.871415 2.171393 2.960125 4.879283 1.082996 3.408541 4.188301 5.015591 4.299805 5.619994 6.025574 2.130557 3.881741 3.382031 5.354972 7.881854 8.170072 2.669761 5.425788 5.806942 0.000000 5.199858 4.513238 5.843955 3.982120 5.845101 4.052122 2.829317 4.682211 5.923515 2.721304 2.983484 2.153842 3.826269 4.158889 3.397206 1.082284 4.804703 4.936877 3.467058 4.165771 4.877621 3.843741 2.140714 3.369780 4.999544 5.728877 6.296206 4.209949 3.052873 4.741915 4.309399 0.000000 7.196340 8.499454 8.796998 7.981406 10.034844 6.016941 5.296462 7.940100 9.920199 3.412199 3.870193 4.643806 2.147764 3.394112 5.129296 5.674141 1.083814 2.154919 6.140383 7.577798 8.683929 6.432159 6.886953 7.203519 8.786993 9.260337 10.174202 2.471334 5.838516 4.298089 4.759885 5.725165 0.000000 8.528204 9.520435 8.659591 8.086032 9.899701 5.764094 4.568333 6.751746 9.145271 3.899751 3.397427 5.384221 3.397373 2.147388 6.228621 6.193020 2.156913 1.083653 5.562269 6.773837 8.077574 7.580160 7.567441 8.165059 8.593369 7.982834 9.098161 4.293616 4.800427 2.483476 6.020011 5.922187 2.490904 0.000000 4.494530 2.610482 5.786669 3.605728 5.106480 5.169550 4.817821 5.934389 6.060400 4.676028 5.213978 3.420039 5.698282 6.519945 3.881941 2.166825 6.915906 7.267959 4.857052 5.152014 5.195839 3.379796 1.083006 2.133289 4.786456 6.670509 6.749163 5.715294 5.093400 7.107254 4.964342 2.489900 7.745815 8.300860 0.000000 9.751877 9.138167 5.983768 5.910125 5.837656 5.503072 4.679959 2.069591 3.353709 7.140150 5.997695 7.295382 8.385188 6.357552 8.227782 6.877192 8.649446 7.734395 4.487114 3.263789 3.753417 8.700356 7.458556 8.350783 5.274213 1.083499 2.161462 9.281621 4.018227 5.725052 8.758993 6.357110 9.703300 8.206897 7.444574 0.000000 9.619374 8.804947 5.177162 5.478573 4.498550 5.977612 5.976018 3.353778 2.069942 8.268942 7.392319 8.026219 9.621621 8.072236 8.651619 7.528862 10.154452 9.455266 5.271139 3.766106 3.253517 8.783174 7.698967 8.332063 4.475191 2.162002 1.083226 10.367038 5.615038 7.639649 9.223238 7.274522 11.232221 10.081486 7.590395 2.512534 0.000000 C18H10F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9159,3.7802,-1.1359;-.662,4.2715,1.2056;2.4332,1.0205,-2.0477;1.3992,1.473,-.1799;3.5125,1.8783,-.3801;.1649,-.6781,-1.4076;-.3954,-1.9409,.4127;2.2764,-2.5573,.6191;4.1672,-.5959,.0986;-2.6017,-.8881,.0812;-1.7941,-2.0373,.1456;-2.0767,.4698,.3819;-3.9543,-1.0522,-.2469;-2.3408,-3.3054,-.0566;-2.2506,1.5079,-.5416;-1.4276,.7365,1.5939;-4.4999,-2.3152,-.4594;-3.6941,-3.4479,-.3488;.477,-1.2934,-.3894;1.9209,-1.4023,.0434;2.8788,-.4008,-.1764;-1.7709,2.769,-.2437;-.9535,2.0125,1.887;-1.1255,3.0218,.9577;2.5471,.9932,-.6993;3.5615,-2.7429,.9093;4.516,-1.7716,.6167;-4.5866,-.1737,-.3052;-.0068,-2.5499,1.1228;-1.6933,-4.1728,.0008;-2.7371,1.3403,-1.4946;-1.2975,-.0556,2.3198;-5.5523,-2.4143,-.6985;-4.1108,-4.4363,-.5027;-.4506,2.2316,2.8208;3.8412,-3.6781,1.3795;5.5668,-1.9398,.8194; 0.2328991 0.1790508 0.1157202 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= 654 RedAO= T EigKep= 1.29D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 9.12D-07 NBFU= 650 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= 671 671 671 671 671 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08278407630 -1431.08278408 1 1.425923975898e+03 -8.421423481328e+03 3.034002899315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781828 LenY= 4245317386 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 3.6789 337.02 0.0234 0.000 96 97 0.68992 96 98 -0.10640 -1430.94758730 2 Singlet-A 3.9378 314.86 0.0264 0.000 96 97 0.10375 96 98 0.69052 3 Singlet-A 3.9824 311.33 0.0082 0.000 92 97 -0.43138 93 97 0.47369 94 97 -0.21322 95 97 0.11632 4 Singlet-A 4.0996 302.43 0.0226 0.000 95 97 0.67932 5 Singlet-A 4.2252 293.44 0.0008 0.000 92 98 -0.41960 93 98 0.48440 94 98 -0.21986 6 Singlet-A 4.3616 284.26 0.0415 0.000 95 98 0.69064 7 Singlet-A 4.4357 279.51 0.0054 0.000 92 97 -0.12236 93 97 0.17798 94 97 0.65884 94 98 -0.10619 8 Singlet-A 4.6121 268.82 0.0158 0.000 89 97 -0.21393 89 98 0.11037 91 97 0.27479 91 98 -0.11952 92 97 0.38456 92 98 -0.14636 93 97 0.38763 9 Singlet-A 4.6712 265.42 0.0036 0.000 92 98 -0.14889 93 98 0.15981 94 97 0.12067 94 98 0.65173 10 Singlet-A 4.8334 256.52 0.0156 0.000 89 97 0.10969 89 98 -0.19148 90 97 -0.11764 91 97 -0.27748 91 98 0.22946 92 97 0.30169 92 98 0.18927 93 97 0.25483 93 98 0.19059 96 99 -0.22805 PT43291.700S 2022-01-13T20:11:06.000 -24.72578 -24.72570 -24.72456 -24.70721 -24.70707 -19.11756 -14.36196 -14.35985 -14.35845 -10.44749 -10.30462 -10.27356 -10.27251 -10.26569 -10.26050 -10.23861 -10.23772 -10.22970 -10.20192 -10.20003 -10.19234 -10.19166 -10.18759 -10.18420 -10.18279 -10.18179 -10.18035 -1.33362 -1.25074 -1.24530 -1.24287 -1.23753 -1.07038 -1.01837 -0.96093 -0.94223 -0.88823 -0.86348 -0.83029 -0.79587 -0.77106 -0.76580 -0.74484 -0.73863 -0.70487 -0.68162 -0.65736 -0.64857 -0.63400 -0.61894 -0.61298 -0.61024 -0.60246 -0.59067 -0.57161 -0.56787 -0.55529 -0.54400 -0.52853 -0.52406 -0.50133 -0.49961 -0.49455 -0.49081 -0.48732 -0.47729 -0.46877 -0.46789 -0.46517 -0.45943 -0.45344 -0.44850 -0.44660 -0.44474 -0.43957 -0.43398 -0.43002 -0.42452 -0.41890 -0.40940 -0.40038 -0.38615 -0.37597 -0.36901 -0.36295 -0.35931 -0.35715 -0.34232 -0.31021 -0.30729 -0.29723 -0.28323 -0.27541 -0.26836 -0.25773 -0.24245 -0.08711 -0.07785 -0.04124 -0.02837 -0.02500 -0.00229 0.00178 0.00607 0.01429 0.01568 0.02336 0.02730 0.03103 0.03238 0.04401 0.04641 0.04689 0.05279 0.05422 0.05648 0.06305 0.06958 0.07160 0.07332 0.07868 0.08201 0.08981 0.09012 0.09122 0.09920 0.10119 0.10317 0.10502 0.10997 0.11153 0.11577 0.11710 0.12174 0.12547 0.12730 0.13083 0.13867 0.14152 0.14263 0.14642 0.14965 0.15250 0.15453 0.15698 0.16152 0.16333 0.16369 0.16887 0.17267 0.17467 0.17952 0.18101 0.18412 0.18581 0.18823 0.19279 0.19320 0.19513 0.19777 0.19972 0.20290 0.20545 0.20819 0.21038 0.21230 0.21390 0.21501 0.22007 0.22326 0.22490 0.22862 0.23160 0.23444 0.23535 0.24200 0.24529 0.24637 0.24925 0.25254 0.25545 0.25896 0.26073 0.26495 0.26668 0.26785 0.27298 0.27419 0.27940 0.28064 0.28559 0.28578 0.28799 0.29341 0.29407 0.29922 0.30210 0.30527 0.30917 0.31270 0.31433 0.31713 0.32220 0.32594 0.32694 0.33331 0.33657 0.34207 0.34308 0.35110 0.35180 0.35478 0.35722 0.36243 0.36367 0.36702 0.36887 0.37595 0.38170 0.38426 0.38597 0.39178 0.39374 0.39683 0.40071 0.40562 0.41453 0.42008 0.42364 0.42760 0.43828 0.44151 0.44425 0.45177 0.46182 0.47256 0.47484 0.48487 0.49388 0.49820 0.50849 0.51669 0.51832 0.52721 0.53147 0.53840 0.54497 0.55012 0.55106 0.55446 0.56232 0.56376 0.57399 0.57694 0.57807 0.58646 0.59497 0.60222 0.60551 0.61307 0.61930 0.62208 0.63104 0.63288 0.64019 0.64456 0.64897 0.65654 0.66443 0.66890 0.67188 0.67994 0.68806 0.69084 0.69291 0.69879 0.70349 0.70798 0.71149 0.71893 0.72566 0.72930 0.73182 0.73768 0.74380 0.75130 0.75255 0.76304 0.76898 0.77474 0.77855 0.78754 0.79129 0.79384 0.80383 0.80572 0.81284 0.82153 0.82474 0.83005 0.83453 0.84099 0.85593 0.86280 0.86698 0.87020 0.88042 0.88337 0.89008 0.89752 0.90522 0.91809 0.92346 0.92625 0.93445 0.94865 0.95143 0.95342 0.96193 0.96824 0.97607 0.98338 0.98792 0.99632 1.00563 1.01098 1.01396 1.02753 1.03240 1.03375 1.04358 1.05143 1.06194 1.06693 1.07369 1.08052 1.08955 1.09938 1.10683 1.11483 1.13757 1.14107 1.14761 1.14896 1.16149 1.16758 1.18917 1.19521 1.22446 1.23275 1.24163 1.25442 1.26453 1.27185 1.28468 1.29721 1.30508 1.32048 1.34173 1.34551 1.36245 1.37719 1.39355 1.41240 1.41505 1.42535 1.43467 1.44578 1.45594 1.45639 1.46281 1.46730 1.47876 1.48245 1.49202 1.49985 1.50321 1.51020 1.51481 1.51780 1.51850 1.52702 1.53632 1.53678 1.54711 1.54863 1.55455 1.56507 1.57036 1.57336 1.57627 1.58836 1.59096 1.60032 1.61414 1.61846 1.62176 1.63458 1.64145 1.65368 1.67211 1.67611 1.68171 1.68330 1.70439 1.70747 1.71564 1.72061 1.73890 1.74299 1.74646 1.75125 1.75281 1.76442 1.78180 1.78861 1.79355 1.80666 1.82789 1.83604 1.84337 1.85129 1.85978 1.86681 1.88488 1.89194 1.90909 1.91538 1.92572 1.93497 1.94153 1.95167 1.95536 1.96438 1.97398 1.98680 1.99027 1.99791 2.00800 2.01317 2.02186 2.02958 2.03128 2.03683 2.04148 2.05391 2.06837 2.07307 2.08408 2.10522 2.10771 2.12131 2.12606 2.13484 2.14560 2.17081 2.18204 2.22188 2.23161 2.24114 2.26033 2.26616 2.27388 2.30448 2.31451 2.31910 2.32922 2.35079 2.36272 2.36620 2.37318 2.40681 2.43103 2.43872 2.45989 2.46417 2.48040 2.51293 2.56055 2.59023 2.59638 2.60039 2.61411 2.61822 2.64027 2.65058 2.69271 2.69800 2.70854 2.71525 2.72488 2.73806 2.74448 2.75325 2.75622 2.76081 2.76916 2.77467 2.78396 2.78572 2.78981 2.80953 2.81596 2.82565 2.83778 2.84486 2.85296 2.85574 2.86648 2.87349 2.88149 2.89194 2.89845 2.90748 2.91653 2.92020 2.92865 2.94235 2.94823 2.95522 2.96088 2.98893 3.00014 3.01248 3.02857 3.03182 3.08093 3.09766 3.10942 3.11908 3.13275 3.16619 3.18242 3.19804 3.21414 3.24617 3.26245 3.28800 3.34430 3.34865 3.37573 3.38864 3.39402 3.41581 3.42222 3.45004 3.52671 3.53692 3.54863 3.57027 3.59135 3.60908 3.63894 3.66420 3.68868 3.70588 3.72485 3.74190 3.75162 3.75777 3.76742 3.76929 3.77447 3.78050 3.78972 3.81567 3.84313 3.84682 3.86615 3.87904 3.90084 3.91348 3.91876 3.93409 3.94163 3.97158 3.97779 3.99350 4.02602 4.04318 4.04835 4.09531 4.10028 4.10660 4.12722 4.14000 4.14972 4.17754 4.19393 4.19870 4.20594 4.34134 4.42596 4.55005 4.65829 4.80874 4.83911 4.84519 4.86769 4.89706 4.92541 4.94341 4.97863 5.07876 5.16923 5.31099 5.38813 5.82428 6.32877 6.33909 6.35745 6.36675 6.38469 6.39471 6.40107 6.41067 6.47018 6.47918 6.50194 6.67133 6.75384 6.79588 6.81796 23.52045 23.57043 23.69126 23.71621 23.83885 23.88069 23.92607 23.93533 23.95622 23.98104 24.00695 24.02666 24.06140 24.07408 24.08493 24.10533 24.17335 24.18933 35.53542 35.64651 35.71046 50.03576 66.75749 66.76516 66.79384 66.81676 66.82972 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 F F F F F O N N N 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 -0.199482 -0.187920 -0.088830 -0.029254 -0.120278 -0.360620 -0.125913 -0.007436 -0.037718 0.643270 0.111488 1.622120 -0.436474 -0.318593 -0.400202 -0.962081 -0.411941 -0.229602 -0.039184 0.397976 -0.508310 -0.268551 -0.055543 -0.146537 0.058307 0.125308 0.004070 0.166139 0.370317 0.169991 0.180195 0.175045 0.169590 0.171334 0.183596 0.192709 0.193013 -0.00000 0.5719 -10.6293 6.7767 12.6187 -125.0241 -149.2198 -152.5009 -11.5143 11.5144 -4.2616 17.2242 -6.9716 -10.2526 -11.5143 11.5144 -4.2616 45.6648 -99.1955 14.4825 43.8406 -101.9411 10.4690 24.4875 24.5930 12.4329 -22.5806 -5580.0410 -4413.2628 -830.6048 -302.1555 259.1617 99.0382 -69.7355 -11.9560 -20.2619 -1510.7739 -1219.2161 -877.6375 -51.7915 61.4552 -40.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum pyraziflumid CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.0827841 RMSD=3.662e-09 PG=C01 [X(C18H10F5N3O1)] 0 -3.0938534073 2.0822699431 -2.1879937972 0 -2.704762287 3.4662432754 0.098820628 0 2.1094931167 1.6117042952 -1.9303852309 0 0.616956454 1.8034532925 -0.349782351 0 2.32551546 3.1258568034 -0.3999450781 0 0.7431507859 -0.8366270042 -1.1693787408 0 0.4296169156 -1.9139860771 0.821327646 0 2.99079907 -1.1490004176 1.4665213768 0 3.8867183714 1.3666056637 0.7167235579 0 -1.891183018 -2.0995214224 0.0055277325 0 -0.6933753011 -2.7024107281 0.4284070122 0 -2.0935876683 -0.6271123008 0.0362676368 0 -2.9313083205 -2.9341295131 -0.4253005683 0 -0.5699880103 -4.0918924671 0.4692373145 0 -2.5096129919 0.0466513819 -1.1185999038 0 -1.8976179316 0.1000651662 1.2171065531 0 -2.8070251546 -4.32035681 -0.3954978914 0 -1.6277602257 -4.9026280748 0.0680220729 0 1.0738178125 -1.0637117015 -0.0066793403 0 2.2920874422 -0.406146714 0.5994697581 0 2.7333210445 0.8819797883 0.2602531258 0 -2.708374606 1.4132554735 -1.072867474 0 -2.1068319923 1.4761591999 1.2540455402 0 -2.5073056242 2.1249472411 0.1005357205 0 1.9390891721 1.8514418835 -0.6091714068 0 4.1339353742 -0.6553564891 1.9351551898 0 4.6008507863 0.5935953685 1.5322535865 0 -3.8581235834 -2.481785463 -0.7590434704 0 0.8887281938 -2.1471977268 1.6937184064 0 0.3654193581 -4.5276340667 0.8011927407 0 -2.6614280428 -0.4772623426 -2.0541991604 0 -1.5868287164 -0.4119276016 2.1185565548 0 -3.6323474209 -4.9425016394 -0.721736309 0 -1.5241910038 -5.9807085557 0.1043433145 0 -1.959342427 2.0495856252 2.1608701057 0 4.6918165048 -1.2601053703 2.6401500842 0 5.5499501985 0.9776570799 1.885927764 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C18H10F5N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0939,2.0823,-2.188;-2.7048,3.4662,.0988;2.1095,1.6117,-1.9304;.617,1.8035,-.3498;2.3255,3.1259,-.3999;.7432,-.8366,-1.1694;.4296,-1.914,.8213;2.9908,-1.149,1.4665;3.8867,1.3666,.7167;-1.8912,-2.0995,.0055;-.6934,-2.7024,.4284;-2.0936,-.6271,.0363;-2.9313,-2.9341,-.4253;-.57,-4.0919,.4692;-2.5096,.0467,-1.1186;-1.8976,.1001,1.2171;-2.807,-4.3204,-.3955;-1.6278,-4.9026,.068;1.0738,-1.0637,-.0067;2.2921,-.4061,.5995;2.7333,.882,.2603;-2.7084,1.4133,-1.0729;-2.1068,1.4762,1.254;-2.5073,2.1249,.1005;1.9391,1.8514,-.6092;4.1339,-.6554,1.9352;4.6009,.5936,1.5323;-3.8581,-2.4818,-.759;.8887,-2.1472,1.6937;.3654,-4.5276,.8012;-2.6614,-.4773,-2.0542;-1.5868,-.4119,2.1186;-3.6323,-4.9425,-.7217;-1.5242,-5.9807,.1043;-1.9593,2.0496,2.1609;4.6918,-1.2601,2.6402;5.5499,.9777,1.8859; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pyraziflumid/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraziflumid CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 2 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 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 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 1305 A 1143 A 1143 1676 1305 96 96 2530.4427178501 37 37 37 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 -0.0409426684 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.701165 0.000000 5.230928 5.543830 0.000000 4.150526 3.741648 2.182370 0.000000 5.801358 5.066392 2.163694 2.161120 0.000000 4.927488 5.657838 2.905228 2.767253 4.335572 0.000000 6.118899 6.268430 4.777489 3.902044 5.521409 2.285152 0.000000 7.798691 7.457245 4.465105 4.201318 4.711762 3.478142 2.749751 0.000000 7.594599 6.945351 3.197779 3.466931 2.603703 4.277106 4.767051 2.773651 0.000000 4.872918 5.625687 5.790196 4.652980 6.726777 3.148813 2.466995 5.183796 6.775248 0.000000 5.958273 6.496660 5.659643 4.756612 6.615782 2.845641 1.427274 4.130848 6.133293 1.406075 0.000000 3.645356 4.139204 5.152272 3.661111 5.814080 3.089428 2.939205 5.307446 6.340504 1.486574 2.534015 0.000000 5.319565 6.425792 6.952666 5.919508 8.022361 4.295907 3.727009 6.468155 8.141623 1.401444 2.406419 2.497429 0.000000 7.179906 7.862562 6.743057 6.069162 7.825300 3.873777 2.422076 4.725928 7.051148 2.435185 1.395547 3.809661 2.777849 0.000000 2.372485 3.635080 4.944141 3.667815 5.777234 3.370939 4.030694 6.194108 6.784080 2.500435 3.639958 1.400269 3.089263 4.838483 0.000000 4.117624 3.637747 5.314950 3.417566 5.441059 3.680539 3.103074 5.051633 5.942479 2.511204 3.150574 1.400561 3.601715 4.460316 2.415143 0.000000 6.654994 7.802945 7.856041 7.016181 9.043732 5.033787 4.212735 6.865813 8.853518 2.435508 2.786411 3.786221 1.392107 2.409211 4.436450 4.792457 0.000000 7.485174 8.437943 7.771565 7.084126 8.961247 4.866697 3.705705 6.113641 8.374579 2.816151 2.417418 4.300935 2.411968 1.391815 5.165375 5.140054 1.394474 0.000000 5.659047 5.899940 3.454145 2.923538 4.390204 1.229950 1.350391 2.419176 3.787105 3.140745 2.449001 3.197643 4.440129 3.478286 3.912831 3.417815 5.081128 4.694825 0.000000 6.555191 6.341495 3.241177 2.930781 3.670830 2.390260 2.406574 1.338584 2.387310 4.551927 3.770289 4.427208 5.892768 4.668314 5.119875 4.265133 6.504764 5.988822 1.511287 0.000000 6.433550 6.023058 2.391768 2.387521 2.374269 2.993031 3.665963 2.376186 1.331748 5.508200 4.961691 5.062270 6.864452 5.974523 5.485195 4.792969 7.628221 7.246908 2.571171 1.403219 0.000000 1.356348 2.363816 4.897608 3.425337 5.359653 4.121203 4.950303 6.744941 6.833744 3.764351 4.822111 2.402341 4.401000 6.103887 1.381740 2.761481 5.774329 6.508436 4.645116 5.577773 5.627745 0.000000 3.631696 2.377499 5.285487 3.177799 5.010279 4.398223 4.256043 5.737809 6.018585 3.793520 4.487760 2.430413 4.790680 5.829324 2.799138 1.392397 6.067196 6.505773 4.261092 4.829290 4.976721 2.404233 0.000000 2.362885 1.355753 5.069802 3.172879 4.960692 4.577016 5.045596 6.543226 6.468254 4.270219 5.167323 2.783725 5.103973 6.522134 2.409483 2.391359 6.471308 7.082476 4.796195 5.448811 5.388381 1.387014 1.382711 0.000000 5.279817 4.967312 1.353557 1.348192 1.348048 2.994965 4.301544 3.797005 2.405478 5.537053 5.361344 4.777270 6.830540 6.540769 4.827809 4.595969 7.788604 7.668016 3.099970 2.584981 1.525307 4.691049 4.470111 4.510977 0.000000 8.759902 8.193137 4.917350 4.861669 4.797984 4.600914 4.067768 1.330437 2.373610 6.489309 5.455607 6.510654 7.789880 6.007128 7.345405 6.120939 8.187863 7.397475 3.647163 2.288791 2.670285 7.755292 6.629815 7.429805 4.192253 0.000000 8.675533 7.979901 4.385576 4.569161 3.914446 4.922012 4.918595 2.373442 1.331397 7.192376 6.333322 6.967324 8.544605 7.058426 7.608211 6.524798 9.096141 8.434930 4.189862 2.683274 2.277898 7.802773 6.771213 7.410853 3.640447 1.392918 0.000000 4.843202 6.119250 7.330835 6.209437 8.355357 4.903738 4.604855 7.323742 8.773288 2.144656 3.387380 2.680657 1.083968 3.861729 2.888036 3.796670 2.148795 3.393971 5.186620 6.631661 7.470008 4.073297 4.773351 4.877045 7.239268 8.629459 9.287748 0.000000 6.986919 6.853291 5.362251 4.456164 5.852597 3.152160 1.013033 2.338101 4.721152 3.252717 2.100554 3.735239 4.438714 2.721956 4.926544 3.611243 4.769281 4.070381 2.024735 2.489590 3.825345 5.768013 4.721801 5.685288 4.732407 3.579840 4.617128 5.353559 0.000000 8.036954 8.591939 6.942247 6.439773 7.991285 4.201115 2.614514 4.330179 6.866494 3.408969 2.142768 4.673959 3.861600 1.083998 5.733716 5.168164 3.396975 2.156600 3.626740 4.554053 5.929882 6.946544 6.508659 7.280131 6.719983 5.521061 6.685830 4.945518 2.595560 0.000000 2.599250 4.493174 5.209683 4.342177 6.370921 3.535987 4.459528 6.692860 7.345480 2.732668 3.871415 2.171393 2.960125 4.879283 1.082996 3.408541 4.188301 5.015591 4.299805 5.619994 6.025574 2.130557 3.881741 3.382031 5.354972 7.881854 8.170072 2.669761 5.425788 5.806942 0.000000 5.199858 4.513238 5.843955 3.982120 5.845101 4.052122 2.829317 4.682211 5.923515 2.721304 2.983484 2.153842 3.826269 4.158889 3.397206 1.082284 4.804703 4.936877 3.467058 4.165771 4.877621 3.843741 2.140714 3.369780 4.999544 5.728877 6.296206 4.209949 3.052873 4.741915 4.309399 0.000000 7.196340 8.499454 8.796998 7.981406 10.034844 6.016941 5.296462 7.940100 9.920199 3.412199 3.870193 4.643806 2.147764 3.394112 5.129296 5.674141 1.083814 2.154919 6.140383 7.577798 8.683929 6.432159 6.886953 7.203519 8.786993 9.260337 10.174202 2.471334 5.838516 4.298089 4.759885 5.725165 0.000000 8.528204 9.520435 8.659591 8.086032 9.899701 5.764094 4.568333 6.751746 9.145271 3.899751 3.397427 5.384221 3.397373 2.147388 6.228621 6.193020 2.156913 1.083653 5.562269 6.773837 8.077574 7.580160 7.567441 8.165059 8.593369 7.982834 9.098161 4.293616 4.800427 2.483476 6.020011 5.922187 2.490904 0.000000 4.494530 2.610482 5.786669 3.605728 5.106480 5.169550 4.817821 5.934389 6.060400 4.676028 5.213978 3.420039 5.698282 6.519945 3.881941 2.166825 6.915906 7.267959 4.857052 5.152014 5.195839 3.379796 1.083006 2.133289 4.786456 6.670509 6.749163 5.715294 5.093400 7.107254 4.964342 2.489900 7.745815 8.300860 0.000000 9.751877 9.138167 5.983768 5.910125 5.837656 5.503072 4.679959 2.069591 3.353709 7.140150 5.997695 7.295382 8.385188 6.357552 8.227782 6.877192 8.649446 7.734395 4.487114 3.263789 3.753417 8.700356 7.458556 8.350783 5.274213 1.083499 2.161462 9.281621 4.018227 5.725052 8.758993 6.357110 9.703300 8.206897 7.444574 0.000000 9.619374 8.804947 5.177162 5.478573 4.498550 5.977612 5.976018 3.353778 2.069942 8.268942 7.392319 8.026219 9.621621 8.072236 8.651619 7.528862 10.154452 9.455266 5.271139 3.766106 3.253517 8.783174 7.698967 8.332063 4.475191 2.162002 1.083226 10.367038 5.615038 7.639649 9.223238 7.274522 11.232221 10.081486 7.590395 2.512534 0.000000 C18H10F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9159,3.7802,-1.1359;-.662,4.2715,1.2056;2.4332,1.0205,-2.0477;1.3992,1.473,-.1799;3.5125,1.8783,-.3801;.1649,-.6781,-1.4076;-.3954,-1.9409,.4127;2.2764,-2.5573,.6191;4.1672,-.5959,.0986;-2.6017,-.8881,.0812;-1.7941,-2.0373,.1456;-2.0767,.4698,.3819;-3.9543,-1.0522,-.2469;-2.3408,-3.3054,-.0566;-2.2506,1.5079,-.5416;-1.4276,.7365,1.5939;-4.4999,-2.3152,-.4594;-3.6941,-3.4479,-.3488;.477,-1.2934,-.3894;1.9209,-1.4023,.0434;2.8788,-.4008,-.1764;-1.7709,2.769,-.2437;-.9535,2.0125,1.887;-1.1255,3.0218,.9577;2.5471,.9932,-.6993;3.5615,-2.7429,.9093;4.516,-1.7716,.6167;-4.5866,-.1737,-.3052;-.0068,-2.5499,1.1228;-1.6933,-4.1728,.0008;-2.7371,1.3403,-1.4946;-1.2975,-.0556,2.3198;-5.5523,-2.4143,-.6985;-4.1108,-4.4363,-.5027;-.4506,2.2316,2.8208;3.8412,-3.6781,1.3795;5.5668,-1.9398,.8194; 0.2328991 0.1790508 0.1157202 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= 1143 RedAO= T EigKep= 1.06D-06 NBF= 1143 NBsUse= 1136 1.00D-06 EigRej= 9.20D-07 NBFU= 1136 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= 1269 1269 1269 1269 1269 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08606995481 -1431.17755890239 -0.091488947578 -1431.17756766078 -0.000008758389 -1431.17820538081 -0.000637720034 -1431.17826045845 -0.000055077639 -1431.17826358888 -0.000003130428 -1431.17826436601 -0.000000777129 -1431.17826441329 -0.000000047281 -1431.17826442304 -0.000000009756 -1431.17826442326 -0.000000000214 -1431.17826442333 -0.000000000071 -1431.17826442336 -0.000000000031 -1431.17826442 12 1.425434036789e+03 -8.421616101563e+03 3.034589978313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243284000 LenY= 4241579670 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. PT50699.700S 2022-01-13T20:46:23.000 -24.72337 -24.72325 -24.72228 -24.70657 -24.70646 -19.11572 -14.35992 -14.35742 -14.35615 -10.44179 -10.30090 -10.27036 -10.26930 -10.26192 -10.25719 -10.23562 -10.23482 -10.22756 -10.19960 -10.19813 -10.18980 -10.18916 -10.18523 -10.18243 -10.18111 -10.18015 -10.17870 -1.32725 -1.24734 -1.24030 -1.23806 -1.23417 -1.06606 -1.01391 -0.95787 -0.93834 -0.88532 -0.86104 -0.82663 -0.79348 -0.76849 -0.76323 -0.74195 -0.73596 -0.70188 -0.67796 -0.65489 -0.64610 -0.63158 -0.61688 -0.60910 -0.60649 -0.59870 -0.58859 -0.56955 -0.56521 -0.55200 -0.54181 -0.52643 -0.52193 -0.50034 -0.49735 -0.49253 -0.48857 -0.48500 -0.47536 -0.46804 -0.46600 -0.46326 -0.45746 -0.45159 -0.44668 -0.44497 -0.44316 -0.43776 -0.43203 -0.42853 -0.42289 -0.41738 -0.40669 -0.39868 -0.38519 -0.37446 -0.36766 -0.36131 -0.35784 -0.35543 -0.34073 -0.30883 -0.30588 -0.29559 -0.28194 -0.27417 -0.26719 -0.25702 -0.24133 -0.08575 -0.07602 -0.04057 -0.02810 -0.02443 -0.00164 0.00116 0.00579 0.01305 0.01651 0.02209 0.02626 0.02983 0.03094 0.04298 0.04508 0.04559 0.05152 0.05283 0.05575 0.06188 0.06898 0.07094 0.07239 0.07789 0.08181 0.08829 0.08970 0.09132 0.09829 0.10134 0.10331 0.10418 0.10883 0.11052 0.11522 0.11600 0.12115 0.12336 0.12508 0.12890 0.13720 0.13989 0.14071 0.14438 0.14854 0.15046 0.15209 0.15485 0.15950 0.16031 0.16098 0.16719 0.16972 0.17250 0.17594 0.17712 0.18057 0.18341 0.18493 0.18987 0.19124 0.19454 0.19540 0.19595 0.20092 0.20126 0.20302 0.20411 0.20801 0.20951 0.21219 0.21639 0.21727 0.21972 0.22355 0.22547 0.22894 0.23229 0.23842 0.23901 0.24001 0.24225 0.24372 0.24835 0.25363 0.25527 0.25911 0.26098 0.26247 0.26673 0.26972 0.27235 0.27541 0.27777 0.28179 0.28503 0.28676 0.29013 0.29132 0.29362 0.29808 0.30214 0.30399 0.30677 0.31059 0.31347 0.31607 0.32184 0.32400 0.32639 0.32941 0.33252 0.33685 0.34053 0.34178 0.34452 0.34704 0.35190 0.35336 0.35513 0.36371 0.36596 0.36963 0.37219 0.37346 0.37751 0.38116 0.38335 0.38561 0.38880 0.39142 0.39765 0.39956 0.40305 0.40357 0.40846 0.41309 0.41978 0.43042 0.43148 0.43834 0.44030 0.44493 0.44642 0.44978 0.45429 0.45741 0.46027 0.46877 0.47257 0.47414 0.47756 0.48202 0.48389 0.49164 0.49247 0.49476 0.49868 0.50474 0.50699 0.51132 0.51211 0.51870 0.52376 0.52772 0.52871 0.53321 0.54064 0.54213 0.54891 0.55015 0.55293 0.55589 0.55739 0.56264 0.56422 0.56755 0.57378 0.57464 0.57680 0.58002 0.58614 0.58786 0.58969 0.59267 0.59641 0.59781 0.59989 0.60086 0.61191 0.61317 0.61508 0.62091 0.62335 0.62445 0.62678 0.62887 0.63285 0.64118 0.64589 0.64882 0.65402 0.65895 0.66294 0.66571 0.66704 0.67271 0.67719 0.68347 0.69295 0.69542 0.70015 0.70334 0.70865 0.70992 0.71399 0.71592 0.71940 0.72612 0.72786 0.72967 0.73646 0.74166 0.74417 0.74971 0.75244 0.75487 0.76026 0.76207 0.76639 0.77483 0.77856 0.78363 0.78688 0.79023 0.79372 0.79657 0.80470 0.81357 0.81603 0.82127 0.82475 0.83013 0.83551 0.83799 0.84794 0.85494 0.86353 0.86565 0.87073 0.87637 0.87884 0.89364 0.89910 0.90262 0.90647 0.90806 0.91719 0.92648 0.93072 0.93371 0.94810 0.95126 0.96284 0.96713 0.96956 0.97830 0.98614 0.99006 1.00071 1.00317 1.00683 1.01619 1.02464 1.02998 1.03564 1.04025 1.04825 1.05125 1.05412 1.06945 1.07201 1.07619 1.08247 1.08366 1.08973 1.09680 1.09870 1.11012 1.11287 1.11893 1.12855 1.13023 1.13313 1.14337 1.14757 1.15374 1.16069 1.16306 1.16750 1.17374 1.17912 1.18156 1.18679 1.18929 1.19406 1.19997 1.20140 1.20355 1.21240 1.21431 1.22203 1.22420 1.22894 1.23128 1.23286 1.23652 1.24145 1.24907 1.25020 1.25124 1.25712 1.26467 1.26645 1.26744 1.27541 1.28107 1.28443 1.29047 1.29654 1.30096 1.30275 1.31009 1.31369 1.31703 1.31932 1.32215 1.32536 1.33027 1.33156 1.34123 1.34447 1.34497 1.34783 1.35356 1.35593 1.36570 1.37527 1.37799 1.38254 1.38657 1.39113 1.39224 1.39602 1.39896 1.39999 1.40315 1.40782 1.40942 1.41570 1.41732 1.41963 1.42521 1.43040 1.43363 1.43753 1.44520 1.44648 1.45332 1.46047 1.46205 1.47012 1.47201 1.47770 1.47965 1.48428 1.49052 1.49231 1.49357 1.49843 1.50184 1.51112 1.51606 1.52395 1.52944 1.53982 1.54943 1.55169 1.55965 1.56211 1.56846 1.57760 1.57974 1.58688 1.58784 1.59230 1.60347 1.60740 1.61466 1.61705 1.62324 1.63209 1.63385 1.63647 1.64060 1.65038 1.65502 1.66670 1.67071 1.67810 1.68363 1.68838 1.69482 1.70247 1.71217 1.71539 1.71937 1.72588 1.73228 1.73562 1.73978 1.75200 1.76183 1.76552 1.76907 1.77382 1.77902 1.78447 1.79458 1.80721 1.81096 1.82460 1.82614 1.83290 1.83576 1.84854 1.86068 1.87413 1.87573 1.88261 1.89234 1.90908 1.91153 1.92544 1.93723 1.94538 1.94705 1.95122 1.95955 1.96343 1.97122 1.97759 1.98921 1.99651 2.00333 2.01271 2.01630 2.03268 2.03864 2.04862 2.05208 2.05918 2.06709 2.07375 2.08353 2.09845 2.10642 2.11080 2.12001 2.12690 2.13169 2.13537 2.15446 2.16399 2.17452 2.18612 2.19326 2.20305 2.21357 2.21581 2.21957 2.24155 2.25108 2.26998 2.28515 2.29814 2.30073 2.31543 2.31762 2.33241 2.35522 2.35774 2.35954 2.37474 2.38352 2.39768 2.40438 2.41887 2.42831 2.43235 2.43437 2.44564 2.45635 2.46478 2.47390 2.48920 2.51339 2.52351 2.53895 2.54230 2.56450 2.57121 2.58803 2.59739 2.60081 2.61604 2.62625 2.63639 2.64442 2.65907 2.66773 2.68445 2.68752 2.70878 2.71768 2.72112 2.72429 2.74829 2.75607 2.76435 2.76518 2.77232 2.78403 2.78883 2.79364 2.79647 2.81426 2.82157 2.82960 2.83503 2.84428 2.84693 2.85778 2.86398 2.87545 2.88604 2.88663 2.89642 2.90083 2.90707 2.91094 2.91630 2.92964 2.93710 2.94095 2.94451 2.94967 2.95798 2.96033 2.96996 2.98742 2.99078 3.00173 3.01134 3.01814 3.02770 3.03719 3.04199 3.05334 3.05581 3.06057 3.06590 3.07883 3.08712 3.10157 3.10605 3.11330 3.12153 3.13338 3.14262 3.14728 3.16036 3.16606 3.17226 3.19144 3.19688 3.19706 3.20922 3.21382 3.21832 3.23077 3.23606 3.24584 3.25340 3.25765 3.26323 3.27126 3.27586 3.28334 3.28788 3.29053 3.29994 3.30789 3.31466 3.32137 3.32737 3.34083 3.34361 3.35951 3.36366 3.36965 3.37490 3.38316 3.39452 3.40694 3.41001 3.41533 3.42125 3.43112 3.43386 3.44686 3.45382 3.46738 3.46989 3.47755 3.48605 3.50096 3.50687 3.51175 3.52048 3.52543 3.53034 3.53966 3.54734 3.55561 3.56810 3.58184 3.58945 3.59811 3.60872 3.61771 3.62503 3.63494 3.63906 3.64710 3.64909 3.65383 3.66427 3.68723 3.69154 3.70429 3.71635 3.72656 3.73955 3.74587 3.75168 3.76001 3.78483 3.78983 3.79615 3.80783 3.81524 3.82389 3.83358 3.84030 3.84357 3.86326 3.87846 3.89120 3.90323 3.92477 3.93083 3.93748 3.95967 3.96953 3.97962 4.00260 4.00746 4.01559 4.03393 4.05948 4.07534 4.08288 4.09868 4.12963 4.14030 4.14444 4.14794 4.16620 4.16938 4.19269 4.19759 4.20930 4.21203 4.21839 4.23936 4.24796 4.25701 4.26602 4.27396 4.28138 4.28720 4.31224 4.31649 4.33111 4.33517 4.34315 4.35912 4.36262 4.37334 4.37442 4.38170 4.38284 4.39304 4.39974 4.40858 4.41808 4.43360 4.43718 4.45014 4.46173 4.47007 4.47388 4.47915 4.49069 4.50022 4.51558 4.52354 4.53508 4.54166 4.55644 4.57891 4.58810 4.59834 4.61745 4.64402 4.64898 4.65583 4.66018 4.66731 4.67188 4.68544 4.69009 4.70352 4.71396 4.72448 4.72804 4.73458 4.73883 4.74935 4.75160 4.75700 4.76755 4.77187 4.78616 4.78796 4.79066 4.79786 4.80979 4.81790 4.82887 4.85000 4.86953 4.87815 4.89359 4.89864 4.91880 4.92472 4.92739 4.94505 4.94661 4.95839 4.97119 4.97900 4.98155 5.00471 5.01249 5.04219 5.04787 5.05394 5.08134 5.10464 5.13611 5.16880 5.18260 5.19379 5.19934 5.27291 5.28050 5.30723 5.33847 5.34000 5.35717 5.38210 5.39886 5.43627 5.46127 5.52612 5.53251 5.55070 5.57580 5.65603 5.66924 5.69227 5.74570 5.77252 5.87128 5.89215 5.91375 5.92654 5.94443 5.95383 5.97939 6.00102 6.09836 6.13544 6.15827 6.17140 6.21842 6.31420 6.32029 6.36957 6.41771 6.43479 6.47554 6.49899 6.52592 6.53247 6.54504 6.56610 6.57433 6.59367 6.60092 6.60247 6.61093 6.61621 6.61864 6.62201 6.62495 6.63144 6.63849 6.67492 6.67958 6.69416 6.70376 6.71853 6.72112 6.72709 6.74089 6.75659 6.76906 6.78884 6.81191 6.82752 6.83731 6.84315 6.85625 6.88366 6.89540 6.89964 6.90352 6.96592 6.98043 6.98738 6.99892 7.03773 7.05619 7.08777 7.09513 7.12713 7.13174 7.15776 7.16119 7.17847 7.18300 7.20180 7.21179 7.22350 7.23691 7.25841 7.27122 7.28589 7.29522 7.30217 7.31108 7.31571 7.32325 7.33982 7.35108 7.35193 7.36634 7.37264 7.39871 7.40264 7.41488 7.42392 7.42767 7.45174 7.45611 7.46510 7.46572 7.47524 7.49009 7.50819 7.52135 7.53787 7.54333 7.55307 7.56128 7.57377 7.58390 7.59602 7.60815 7.61557 7.63188 7.64442 7.66401 7.67368 7.69155 7.70862 7.71363 7.72065 7.72758 7.73444 7.75067 7.77203 7.77681 7.85327 7.87077 7.88094 7.91650 7.92619 7.94675 7.95613 7.97373 7.99103 7.99744 8.01856 8.02509 8.07131 8.08946 8.10588 8.12421 8.14584 8.17862 8.22264 8.26358 8.26801 8.28660 8.30064 8.30911 8.34485 8.39715 8.43319 8.46033 8.48439 8.50807 8.57730 8.62378 8.65729 8.87379 8.98412 9.03392 9.08992 9.17452 9.38324 9.39044 10.34121 10.40516 10.41577 10.42961 10.55751 10.63217 10.71108 10.72976 10.84383 11.01904 11.12612 11.21621 11.24769 11.39034 11.71715 14.48401 14.50668 14.69512 14.85687 15.12216 19.29204 19.30581 19.30995 19.32211 19.33866 19.34387 19.35878 19.36162 19.36662 19.36778 19.37444 19.38411 19.40848 19.41624 19.41979 19.45229 19.45474 19.46580 19.48066 19.50730 19.63764 19.69301 19.79296 19.85981 19.89713 24.02592 24.12997 24.39556 24.53631 24.77822 24.95546 24.97261 24.97937 25.03520 25.18593 25.34803 25.38832 25.39199 25.40684 25.44107 25.48810 25.77403 25.82414 36.16995 36.20422 36.40662 50.46485 66.99125 67.00123 67.04426 67.06283 67.06468 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 F F F F F O N N N 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 -0.552952 -0.537925 -0.460211 -0.429858 -0.491877 -0.828998 -0.843030 -1.008261 -1.103157 0.927643 0.113854 1.609584 -0.529872 -0.225479 -0.511629 -0.577915 -0.403193 -0.182160 0.922275 0.389252 0.181821 0.278209 -0.340314 0.202937 1.938204 0.379002 0.280130 0.158506 0.304965 0.159851 0.175308 0.157351 0.158164 0.158850 0.171780 0.177744 0.181400 -0.00000 0.5831 -10.2628 6.6449 12.2401 -125.1687 -147.9565 -151.8121 -11.4332 11.2502 -4.2896 16.4771 -6.3107 -10.1664 -11.4332 11.2502 -4.2896 48.1625 -90.9287 13.0151 43.3637 -97.7711 10.1192 24.7027 25.2528 12.2493 -21.7666 -5581.4613 -4380.1539 -827.4797 -297.8902 251.8463 90.4094 -68.3567 -13.6133 -21.4586 -1510.9523 -1215.3369 -872.2601 -51.4428 60.5217 -40.8258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 APULGAR 2022-01-13T00:00:00.000 0 Single Point pyraziflumid CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.1782644 RMSD=3.662e-09 Dipole=1.4320702,-2.9842716,3.4976672 Quadrupole=10.9965846,-7.5637114,-3.4328732,3.5528831,12.4638188,2.0158895 PG=C01 [X(C18H10F5N3O1)] 0 -3.0938534073 2.0822699431 -2.1879937972 0 -2.704762287 3.4662432754 0.098820628 0 2.1094931167 1.6117042952 -1.9303852309 0 0.616956454 1.8034532925 -0.349782351 0 2.32551546 3.1258568034 -0.3999450781 0 0.7431507859 -0.8366270042 -1.1693787408 0 0.4296169156 -1.9139860771 0.821327646 0 2.99079907 -1.1490004176 1.4665213768 0 3.8867183714 1.3666056637 0.7167235579 0 -1.891183018 -2.0995214224 0.0055277325 0 -0.6933753011 -2.7024107281 0.4284070122 0 -2.0935876683 -0.6271123008 0.0362676368 0 -2.9313083205 -2.9341295131 -0.4253005683 0 -0.5699880103 -4.0918924671 0.4692373145 0 -2.5096129919 0.0466513819 -1.1185999038 0 -1.8976179316 0.1000651662 1.2171065531 0 -2.8070251546 -4.32035681 -0.3954978914 0 -1.6277602257 -4.9026280748 0.0680220729 0 1.0738178125 -1.0637117015 -0.0066793403 0 2.2920874422 -0.406146714 0.5994697581 0 2.7333210445 0.8819797883 0.2602531258 0 -2.708374606 1.4132554735 -1.072867474 0 -2.1068319923 1.4761591999 1.2540455402 0 -2.5073056242 2.1249472411 0.1005357205 0 1.9390891721 1.8514418835 -0.6091714068 0 4.1339353742 -0.6553564891 1.9351551898 0 4.6008507863 0.5935953685 1.5322535865 0 -3.8581235834 -2.481785463 -0.7590434704 0 0.8887281938 -2.1471977268 1.6937184064 0 0.3654193581 -4.5276340667 0.8011927407 0 -2.6614280428 -0.4772623426 -2.0541991604 0 -1.5868287164 -0.4119276016 2.1185565548 0 -3.6323474209 -4.9425016394 -0.721736309 0 -1.5241910038 -5.9807085557 0.1043433145 0 -1.959342427 2.0495856252 2.1608701057 0 4.6918165048 -1.2601053703 2.6401500842 0 5.5499501985 0.9776570799 1.885927764