Gaussian 16 GINC-HAMILTON18 ALCAMI Optimization Fenhexamid CONF9 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 79 79 536 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H17Cl2NO2)] C1[X(C14H17Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 285.0612999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.184,-1.1735,-1.7043;-4.0136,.1361,-1.592;1.2847,.7264,-.8499;-4.556,1.5342,.9922;.5205,-.6913,.7101;2.8421,-.9392,-.0212;3.9221,-.153,-.7761;3.3151,-1.138,1.4287;4.3348,1.1499,-.0964;3.6543,.1755,2.1222;4.7359,.9287,1.3574;2.6408,-2.3029,-.6945;1.5025,-.2014,-.0912;-.7709,-.1386,.7493;-1.6524,-.2774,-.3193;-1.2046,.5445,1.8782;-2.9238,.2857,-.262;-2.4726,1.0834,1.9526;-3.347,.9735,.8768;3.6067,.0363,-1.8042;4.8,-.8049,-.8444;4.2132,-1.7641,1.3941;2.5924,-1.7106,2.0172;3.5188,1.8749,-.1425;5.1664,1.5939,-.6502;3.9844,-.0256,3.1444;2.7568,.7987,2.209;5.6662,.3514,1.3967;4.9463,1.8863,1.8403;3.5841,-2.8522,-.7044;1.9076,-2.9187,-.1707;2.31,-2.1959,-1.7293;.734,-1.4189,1.377;-.5259,.6556,2.7137;-2.7933,1.6114,2.8412;-5.0887,1.4187,.1947; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491466/Gau-3465509.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491466/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenhexamid CONF9 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7149 1.7259 1.2181 1.3377 0.966 1.3588 1.4052 1.0098 1.5344 1.5379 1.5341 1.5309 1.5264 1.0919 1.0956 1.5236 1.0954 1.0938 1.5242 1.0925 1.0933 1.5239 1.0928 1.0961 1.0956 1.0929 1.0915 1.0914 1.0917 1.3923 1.3889 1.3917 1.3797 1.0822 1.3961 1.3907 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 112.1509 122.6042 119.7643 117.3356 108.2744 109.3815 110.2673 109.8291 111.9951 107.071 114.1174 110.4118 106.8463 110.4469 108.5999 106.019 112.7144 107.2359 111.821 108.9388 110.6994 105.0407 111.8377 110.2245 109.0698 109.4569 109.9908 106.0983 110.8367 109.5349 110.1148 110.241 109.8709 106.1354 111.3225 109.5231 110.1797 108.9157 110.3588 106.4075 109.7497 112.2696 111.6329 107.5192 107.614 107.8585 120.8408 123.5067 115.5701 121.4149 120.2077 118.3679 119.9357 119.6204 120.4327 121.5278 118.826 119.6459 120.6664 118.6791 120.6526 120.3493 120.476 119.1661 123.4252 117.9326 118.6421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 35 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 17 -0.9379 179.2029 -2.3185 -179.1294 -175.9007 7.2885 70.5018 -110.6339 -115.7691 63.0952 -53.071 -178.1701 66.9747 -172.7318 62.1692 -52.686 69.7755 -55.3235 -170.1787 55.5432 -64.3416 -178.9805 174.9223 55.0375 -59.6013 -66.2478 173.8674 59.2286 58.2652 177.7798 -60.9615 -60.4341 59.0805 -179.6608 177.7482 -62.7372 58.5215 13.0278 -170.2562 133.6689 -49.6151 -105.8838 70.8322 52.9572 -69.0526 174.8421 178.0376 56.0278 -60.0775 -66.1 171.8902 55.7849 -58.0607 -179.9196 63.7222 60.8367 -61.0222 -177.3804 175.8574 53.9985 -62.3597 -52.5658 67.9402 -175.341 69.8834 -169.6107 -52.8919 -173.92 -53.4141 63.3047 55.1934 -65.6694 177.8658 176.638 55.7752 -60.6897 -66.7323 172.4049 55.94 1.6291 -179.5892 -177.2554 1.5262 -179.1737 1.0205 -0.2753 179.919 -2.0702 177.41 179.1443 -1.3755 -1.1527 179.9256 178.6515 -0.2701 -0.4223 179.4359 -179.9127 -0.0545 -178.831 1.303 0.1047 -179.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 555 A 536 A 854 555 1758.7763145542 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 536 RedAO= T EigKep= 1.65D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 6.73D-07 NBFU= 534 Berny optimization. local minimum Step number 27 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00309 0.00315 0.00574 0.00641 0.00819 0.01493 0.01792 0.01941 0.02044 0.02172 0.02180 0.02203 0.02250 0.02267 0.02279 0.02281 0.02311 0.02552 0.03048 0.03538 0.03980 0.04042 0.04375 0.04695 0.04856 0.04960 0.04984 0.05437 0.05543 0.05633 0.05754 0.06260 0.06721 0.07227 0.07968 0.08129 0.08223 0.08372 0.08408 0.08432 0.08736 0.12038 0.12167 0.13723 0.15232 0.15510 0.15949 0.15997 0.16060 0.16085 0.16175 0.16322 0.16930 0.21193 0.21791 0.22538 0.24296 0.24516 0.24957 0.25379 0.25921 0.26345 0.27552 0.27798 0.28043 0.28984 0.29512 0.29804 0.30287 0.30738 0.32632 0.33481 0.33777 0.34170 0.34177 0.34241 0.34317 0.34426 0.34451 0.34485 0.34512 0.34611 0.34636 0.34673 0.34841 0.35381 0.35733 0.35763 0.38260 0.43110 0.44323 0.44601 0.46589 0.47489 0.48252 0.48644 0.51471 0.53282 0.54218 0.58524 0.94697 -8.20484246e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.29986 3.31656 2.32363 2.56591 1.83016 2.57822 2.68461 1.90794 2.92007 2.92394 2.91706 2.91600 2.90039 2.06383 2.07205 2.90011 2.07191 2.07034 2.89896 2.07176 2.06927 2.89911 2.06908 2.07294 2.07499 2.06951 2.06717 2.06682 2.06637 2.64612 2.63550 2.64595 2.61736 2.04722 2.65167 2.63494 2.04662 1.94482 2.14845 2.08464 2.04707 1.89232 1.91935 1.90420 1.91762 1.98570 1.84406 1.97017 1.91310 1.87220 1.92912 1.90612 1.86956 1.97496 1.86301 1.94435 1.90039 1.93716 1.83660 1.94704 1.90858 1.91183 1.90932 1.92430 1.86071 1.93813 1.91248 1.91593 1.92713 1.90702 1.86160 1.93952 1.90624 1.92569 1.90276 1.92373 1.86415 1.91419 1.94370 1.93798 1.88718 1.88896 1.89024 2.11380 2.13141 2.03613 2.11730 2.09178 2.07403 2.08583 2.10017 2.09705 2.11684 2.06960 2.09672 2.11885 2.06477 2.09953 2.09845 2.11596 2.06867 2.15408 2.04886 2.08024 -0.02695 3.11785 -0.01093 -3.08859 -3.06661 0.13892 1.29169 -1.86382 -1.93409 1.19359 -0.95306 -3.11161 1.14741 -3.05004 1.07460 -0.94956 1.21816 -0.94039 -2.96455 0.96070 -1.12939 -3.12542 3.05875 0.96866 -1.02737 -1.16120 3.03189 1.03586 1.02922 3.11750 -1.05766 -1.05235 1.03592 -3.13923 3.08192 -1.11299 0.99505 0.50925 -2.69698 2.62453 -0.58169 -1.55360 1.52336 0.97272 -1.14168 3.10823 3.12240 1.00800 -1.02527 -1.10822 3.06056 1.02729 -0.97958 -3.11318 1.13106 1.08896 -1.04463 -3.08359 3.10271 0.96911 -1.06984 -0.94945 1.15039 -3.08876 1.16452 -3.01883 -0.97479 -3.07779 -0.97795 1.06609 0.94917 -1.15273 3.08960 3.07423 0.97233 -1.06852 -1.16671 3.01458 0.97372 0.02350 -3.13593 -3.10431 0.01945 -3.13183 0.01826 -0.00381 -3.13690 -0.02671 3.10548 3.13287 -0.01813 -0.01339 -3.13948 3.11957 -0.00652 -0.00491 3.13342 -3.13738 0.00094 -3.12996 0.01470 -0.00346 3.14121 -0.00004 -0.00002 0.00001 -0.00006 0.00000 -0.00007 0.00001 0.00001 -0.00001 -0.00007 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00002 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-0.00001 0.00001 0.00001 0.00001 -0.00023 -0.00022 -0.00025 -0.00023 -0.00024 -0.00022 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 3.29987 3.31656 2.32363 2.56591 1.83016 2.57822 2.68461 1.90794 2.92007 2.92395 2.91706 2.91600 2.90039 2.06383 2.07205 2.90011 2.07191 2.07034 2.89896 2.07176 2.06927 2.89911 2.06908 2.07294 2.07499 2.06951 2.06717 2.06682 2.06637 2.64613 2.63551 2.64595 2.61736 2.04722 2.65167 2.63494 2.04662 1.94482 2.14846 2.08464 2.04706 1.89232 1.91934 1.90421 1.91763 1.98568 1.84408 1.97018 1.91309 1.87220 1.92912 1.90612 1.86956 1.97496 1.86301 1.94435 1.90039 1.93715 1.83661 1.94704 1.90858 1.91183 1.90932 1.92430 1.86071 1.93813 1.91248 1.91593 1.92713 1.90702 1.86160 1.93951 1.90624 1.92569 1.90276 1.92373 1.86415 1.91419 1.94371 1.93798 1.88718 1.88896 1.89024 2.11379 2.13143 2.03612 2.11730 2.09177 2.07402 2.08583 2.10017 2.09705 2.11684 2.06960 2.09672 2.11885 2.06477 2.09953 2.09845 2.11596 2.06868 2.15408 2.04886 2.08024 -0.02695 3.11785 -0.01092 -3.08860 -3.06665 0.13886 1.29168 -1.86383 -1.93404 1.19363 -0.95304 -3.11159 1.14743 -3.05002 1.07462 -0.94954 1.21815 -0.94040 -2.96456 0.96069 -1.12940 -3.12545 3.05874 0.96865 -1.02740 -1.16120 3.03189 1.03584 1.02921 3.11749 -1.05766 -1.05236 1.03591 -3.13924 3.08193 -1.11298 0.99505 0.50901 -2.69719 2.62429 -0.58192 -1.55385 1.52314 0.97270 -1.14169 3.10822 3.12239 1.00799 -1.02529 -1.10824 3.06055 1.02727 -0.97959 -3.11318 1.13105 1.08895 -1.04464 -3.08359 3.10271 0.96911 -1.06984 -0.94945 1.15039 -3.08875 1.16451 -3.01883 -0.97479 -3.07779 -0.97794 1.06610 0.94918 -1.15272 3.08961 3.07424 0.97234 -1.06851 -1.16670 3.01459 0.97373 0.02350 -3.13593 -3.10431 0.01944 -3.13182 0.01827 -0.00381 -3.13690 -0.02672 3.10547 3.13286 -0.01813 -0.01339 -3.13948 3.11957 -0.00652 -0.00490 3.13342 -3.13738 0.00095 -3.12996 0.01470 -0.00346 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.000655 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.018816e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7462 1.755 1.2296 1.3578 0.9685 1.3643 1.4206 1.0096 1.5452 1.5473 1.5436 1.5431 1.5348 1.0921 1.0965 1.5347 1.0964 1.0956 1.5341 1.0963 1.095 1.5341 1.0949 1.097 1.098 1.0951 1.0939 1.0937 1.0935 1.4003 1.3946 1.4002 1.385 1.0833 1.4032 1.3944 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 111.4299 123.0973 119.4409 117.2882 108.4217 109.9707 109.1028 109.8717 113.7724 105.6567 112.8824 109.6124 107.2693 110.5304 109.2127 107.1181 113.1569 106.7425 111.403 108.8843 110.9914 105.2293 111.5572 109.3535 109.54 109.3962 110.254 106.6108 111.0465 109.5771 109.7745 110.4164 109.2641 106.6619 111.1262 109.2192 110.3338 109.0203 110.2216 106.8081 109.6752 111.3659 111.0381 108.1274 108.2296 108.3026 121.1116 122.1209 116.6618 121.3124 119.85 118.8329 119.5093 120.331 120.1518 121.2858 118.5792 120.1332 121.401 118.3027 120.2942 120.2324 121.2355 118.5263 123.4195 117.3912 119.1891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 -1.5441 178.6399 -0.626 -176.9629 -175.7036 7.9595 74.0083 -106.7892 -110.815 68.3875 -54.6062 -178.2821 65.7419 -174.7541 61.57 -54.406 69.7956 -53.8803 -169.8563 55.0442 -64.7092 -179.0736 175.2537 55.5004 -58.864 -66.532 173.7146 59.3502 58.9701 178.6194 -60.5992 -60.2953 59.3539 -179.8647 176.5813 -63.7695 57.0119 29.1778 -154.5253 150.3747 -33.3283 -89.0149 87.282 55.7328 -65.4136 178.0886 178.9003 57.754 -58.7438 -63.4964 175.3573 58.8594 -56.1259 -178.3718 64.8047 62.3928 -59.8532 -176.6766 177.7721 55.5262 -61.2973 -54.3996 65.9125 -176.9726 66.7218 -172.9661 -55.8512 -176.3443 -56.0322 61.0827 54.3832 -66.0466 177.0209 176.1403 55.7106 -61.2219 -66.8476 172.7226 55.7902 1.3465 -179.6754 -177.8639 1.1141 -179.4407 1.0465 -0.2184 -179.7313 -1.5304 177.9308 179.5 -1.0388 -0.7671 -179.8788 178.7382 -0.3734 -0.2812 179.5316 -179.7588 0.054 -179.3335 0.8425 -0.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437879735 PCM SMD-Coulomb. 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5.001937 4.979001 4.081008 2.868457 3.893673 0.000000 4.859816 5.614235 3.930026 4.494297 2.635067 4.646098 5.509161 4.575108 5.184202 4.166213 5.121284 5.719506 3.532881 2.136401 3.382666 1.083343 3.859522 2.144411 3.392356 5.886898 6.443567 5.658679 4.353308 4.446404 6.138953 4.632252 3.120125 6.121889 5.223628 6.610479 5.560271 6.116403 2.831116 0.000000 5.618124 4.852703 5.550200 2.548943 4.590523 6.865731 7.702492 6.993723 7.402472 6.651546 7.514277 7.750843 5.514853 3.408691 3.872481 2.155693 3.387639 1.083027 2.135303 7.865699 8.708709 8.084128 6.686198 6.511134 8.263097 7.091449 5.591809 8.552014 7.515300 8.744540 7.483869 7.944069 4.936647 2.490538 0.000000 5.118868 2.455609 6.571299 0.968479 6.047840 8.337883 9.260417 8.916923 9.422500 9.077974 9.920658 8.694971 6.846438 4.640153 3.887525 4.340066 2.499248 3.180314 1.934568 9.089652 10.262781 9.954147 8.532283 8.556464 10.248190 9.702806 8.155458 10.900305 10.176130 9.780044 8.288712 8.530855 6.607473 5.288762 3.502681 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4135,-2.0695,-.2965;4.3936,-1.0835,.3081;-.9973,-.4609,1.453;4.6479,1.917,.2754;-.5725,.1663,-.6761;-2.7941,-.7931,-.1508;-3.762,-.7053,1.0505;-3.3839,.0371,-1.3156;-4.0769,.7404,1.4587;-3.6896,1.4899,-.927;-4.6337,1.5501,.2808;-2.6273,-2.2644,-.5869;-1.3916,-.3296,.2957;.7662,.5729,-.4294;1.7847,-.3649,-.2198;1.087,1.93,-.4096;3.0946,.063,.0281;2.3843,2.3592,-.1834;3.4003,1.4324,.0466;-3.349,-1.2605,1.8954;-4.6913,-1.208,.7573;-4.3176,-.4547,-1.613;-2.7414,-.0051,-2.2021;-3.1639,1.2199,1.831;-4.7907,.7392,2.2891;-4.1294,2.0137,-1.782;-2.7568,2.0132,-.6835;-5.6112,1.142,-.0084;-4.8007,2.5905,.5793;-3.6013,-2.68,-.8612;-1.9645,-2.3507,-1.4527;-2.2133,-2.8698,.2241;-.9411,.3248,-1.6026;.2951,2.6521,-.5679;2.6322,3.4133,-.1663;5.2795,1.2027,.4448; 0.6685873 0.1682780 0.1469241 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 536 RedAO= T EigKep= 1.96D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.66D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 -5.82373162e-01 9.10818192e-01 -1.86719592e+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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005511105 -0.009362105 -0.012165126 -0.010589009 0.000031664 -0.010081588 -0.000790957 0.013200912 -0.010535502 -0.013358814 0.007280189 0.004245771 0.002375708 -0.004900164 0.005215119 0.001084184 -0.002027439 -0.000850300 0.003300870 -0.000225114 -0.004768314 0.000404331 -0.004048239 0.004014327 0.001238644 0.004217269 -0.002192084 -0.000946399 0.000930457 0.004981247 0.003165918 0.002535981 0.001981887 -0.000608512 -0.004814257 -0.002379756 0.003623598 -0.007459560 0.004237181 -0.004235326 0.001313954 0.002747403 -0.000692158 0.002365920 0.003826173 0.002391083 0.000655171 0.004611845 0.001991767 0.001130688 0.003667664 -0.000837493 0.002338828 0.004075268 0.009371517 -0.003530167 0.001028321 -0.001839392 0.000369666 -0.000391111 0.000830187 -0.000764066 0.000457032 0.001074106 -0.000400971 -0.000458378 -0.001696145 -0.000123669 0.000075324 -0.002137263 -0.000118072 0.000057890 0.001252072 0.000631169 -0.000799190 0.000548668 -0.000341788 0.001560238 -0.001242552 0.000629242 -0.000875641 0.001343100 -0.001377860 -0.000194892 0.000240240 0.001527347 0.000773341 0.001700636 -0.000551875 0.000113436 -0.001190697 -0.000190743 0.001085890 -0.000751833 0.001005636 -0.001431067 0.000825017 -0.000048456 -0.000085327 0.001218162 -0.000104451 0.000437858 -0.001330331 0.000630192 -0.000046928 -0.001244031 -0.000405287 -0.001938011 0.013358814 0.003846698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1669.67181557729 -1669.67181697031 -0.000001393019 -1669.67181697859 -0.000000008283 -1669.67181698238 -0.000000003785 -1669.67181698310 -0.000000000720 -1669.67181698324 -0.000000000139 -1669.67181698322 0.000000000022 -1669.67181698314 0.000000000077 -1669.67181698 8 1.664202116591e+03 -7.422957406300e+03 2.343773858699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414950938 LenY= 1414642358 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) PT127514.400S 2024-09-20T21:06:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.596151 0.343015 -0.392886 -0.273844 0.053378 0.964206 -0.480268 -0.414655 -0.297952 -0.316337 -0.389301 -0.513824 -0.686110 -0.301459 -0.263762 0.109285 0.360926 -0.208215 -0.901441 0.165201 0.151565 0.162968 0.153097 0.154555 0.147841 0.152408 0.149321 0.147411 0.152165 0.169858 0.168665 0.174073 0.327066 0.170765 0.171431 0.294702 -0.00000 -101.57786 -101.56823 -19.17325 -19.09880 -14.34948 -10.28041 -10.26594 -10.26134 -10.25791 -10.23439 -10.19535 -10.18988 -10.18974 -10.16528 -10.15893 -10.15787 -10.15652 -10.15560 -10.15418 -9.49227 -9.48294 -7.25690 -7.24776 -7.24693 -7.24690 -7.23779 -7.23710 -1.08695 -1.05084 -0.95192 -0.91614 -0.86999 -0.85206 -0.83789 -0.77367 -0.75353 -0.74924 -0.73709 -0.67571 -0.66019 -0.63563 -0.61162 -0.60579 -0.58313 -0.57416 -0.56422 -0.53484 -0.51923 -0.48533 -0.46894 -0.46268 -0.45394 -0.45026 -0.44589 -0.44295 -0.43433 -0.42945 -0.42021 -0.41456 -0.41155 -0.39567 -0.38066 -0.37584 -0.37199 -0.36475 -0.36256 -0.35963 -0.35074 -0.34863 -0.33826 -0.33636 -0.32380 -0.31741 -0.29940 -0.29558 -0.28358 -0.26643 -0.26327 -0.24446 -0.03800 -0.02771 -0.02468 0.00255 0.00716 0.00913 0.01671 0.02010 0.02467 0.03233 0.03626 0.04075 0.04503 0.04786 0.05082 0.05685 0.06386 0.06516 0.07227 0.07382 0.07685 0.08282 0.08538 0.09182 0.09273 0.09562 0.10022 0.10455 0.10815 0.11067 0.11314 0.11594 0.12256 0.12477 0.12753 0.13110 0.13716 0.14049 0.14111 0.14631 0.15026 0.15355 0.15912 0.16353 0.16633 0.16911 0.17295 0.17687 0.17798 0.18093 0.18213 0.18626 0.18980 0.19357 0.19613 0.19831 0.20111 0.20414 0.20493 0.20687 0.21110 0.21452 0.21681 0.22098 0.22469 0.22725 0.23111 0.23405 0.23531 0.23990 0.24648 0.24754 0.24921 0.25095 0.25251 0.25594 0.26492 0.26580 0.26861 0.26967 0.27564 0.27858 0.28186 0.28761 0.28801 0.29187 0.29427 0.29793 0.30428 0.30811 0.30961 0.31602 0.32053 0.32492 0.32609 0.33288 0.33925 0.34421 0.34845 0.35368 0.35862 0.36250 0.37030 0.37795 0.38132 0.39072 0.39864 0.40687 0.41385 0.42137 0.43606 0.43950 0.44997 0.45114 0.45354 0.45902 0.46840 0.47434 0.47905 0.48691 0.49262 0.50454 0.51000 0.52762 0.53074 0.53292 0.54687 0.55119 0.55457 0.56290 0.57592 0.57718 0.58164 0.59088 0.59581 0.60328 0.60920 0.61521 0.61716 0.62061 0.63047 0.63888 0.64446 0.65011 0.65506 0.65927 0.66299 0.67008 0.67138 0.67682 0.68722 0.69081 0.69707 0.70631 0.71441 0.71809 0.71991 0.72443 0.72647 0.73365 0.74382 0.74935 0.75958 0.76159 0.76863 0.77392 0.77956 0.78392 0.79116 0.80263 0.81423 0.82500 0.83229 0.83454 0.83771 0.85075 0.85689 0.85779 0.87016 0.87679 0.87956 0.88426 0.90026 0.90703 0.91260 0.91375 0.93271 0.93926 0.94902 0.95525 0.96490 0.97293 0.98285 0.99083 0.99507 1.00807 1.02261 1.03080 1.03828 1.05033 1.05909 1.07495 1.07945 1.09832 1.10763 1.12483 1.13806 1.15423 1.17666 1.17933 1.18612 1.20245 1.21633 1.22469 1.23282 1.24508 1.24976 1.25616 1.26278 1.27960 1.29542 1.30337 1.31585 1.32892 1.33583 1.35074 1.37950 1.39214 1.40411 1.40981 1.41862 1.42953 1.43787 1.47657 1.48480 1.50935 1.51293 1.53520 1.54468 1.56315 1.56762 1.57331 1.57530 1.57881 1.58711 1.59126 1.59670 1.60605 1.60976 1.61457 1.62090 1.63540 1.64053 1.64809 1.64915 1.66115 1.67337 1.68390 1.68790 1.70214 1.70814 1.71395 1.72973 1.73956 1.74622 1.75655 1.77139 1.78287 1.78850 1.79284 1.79916 1.80430 1.82253 1.82765 1.82902 1.83571 1.84254 1.85583 1.86012 1.87309 1.87563 1.88298 1.89779 1.90748 1.92381 1.95109 1.95939 1.97005 1.97986 2.00552 2.01450 2.03500 2.04160 2.07849 2.08627 2.10189 2.10749 2.11256 2.11860 2.12888 2.15159 2.16496 2.20564 2.21465 2.22599 2.23535 2.24530 2.25171 2.27206 2.28206 2.29721 2.30209 2.31307 2.32587 2.34374 2.34826 2.35708 2.36000 2.38125 2.40016 2.41797 2.43140 2.44025 2.45686 2.46539 2.47815 2.50198 2.52001 2.53134 2.54963 2.55327 2.56608 2.56818 2.57547 2.58079 2.58790 2.60201 2.61332 2.63343 2.64770 2.65881 2.66942 2.68976 2.70031 2.70871 2.72278 2.74282 2.74764 2.75885 2.76264 2.77134 2.78215 2.78700 2.79487 2.80837 2.81422 2.81867 2.82959 2.84792 2.85960 2.87388 2.89005 2.89505 2.90505 2.93227 2.94185 2.96730 2.97921 3.00761 3.01735 3.02977 3.05357 3.06516 3.06948 3.07345 3.10956 3.11660 3.13436 3.14674 3.17568 3.17649 3.19489 3.21039 3.22443 3.26071 3.30110 3.34198 3.35580 3.37480 3.40792 3.41951 3.44345 3.45581 3.51826 3.56690 3.59618 3.67721 3.73566 3.79075 3.79961 3.81724 3.83067 3.84561 3.85199 3.87739 3.89285 3.91774 3.97132 4.02389 4.06278 4.09209 4.12061 4.13559 4.16163 4.21278 4.24512 4.29986 4.36954 4.37763 4.83097 4.86262 4.99227 5.03840 5.16280 5.31436 5.40618 5.74663 5.80255 9.77083 9.83785 23.44457 23.79738 23.85779 23.87546 23.88709 23.90364 23.95880 23.96131 23.97014 23.98316 23.98646 24.00363 24.02340 24.15820 25.80353 25.91948 26.17973 26.26455 26.58052 26.83176 35.65310 49.92089 50.04508 215.76403 215.84134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.569129 0.368589 -0.407322 -0.279903 0.054644 0.998200 -0.546933 -0.431056 -0.266757 -0.321448 -0.393468 -0.519652 -0.609964 -0.453031 -0.155108 0.200034 0.321730 -0.223618 -0.947396 0.169374 0.152314 0.167786 0.157924 0.151541 0.151634 0.153712 0.145113 0.149186 0.153649 0.169327 0.171595 0.180240 0.325651 0.175260 0.175436 0.293585 -0.00000 -6.81591283e-01 9.20878303e-01 -1.88174670e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7324 2.3406 -4.7829 5.5997 -113.7664 -125.9064 -132.5312 0.3837 7.0782 -0.1078 10.3016 -1.8384 -8.4632 0.3837 7.0782 -0.1078 50.8027 1.5215 -12.7340 -5.6009 -20.0502 6.0062 6.1064 -0.9457 -2.5881 -2.4769 -6921.7872 -1616.1833 -605.8970 -42.8840 105.3098 -20.7760 -11.2529 27.9717 2.3649 -1598.8120 -1348.8320 -394.4054 2.5278 1.3592 -11.4236 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1669.671817 3.178E-9 2.452E-5 6.4627966,-3.6439055,-2.818891,-4.8807301,4.3812494,1.8244396 C01 [X(C14H17Cl2N1O2)] 0.4593322 -0.8023334 1.9997073 0.000012587 0.000025752 0.000036371 -0.000004146 -0.000003820 0.000032316 -0.000042248 -0.000046532 -0.000043168 0.000044230 -0.000053456 -0.000008108 0.000048469 -0.000000411 -0.000023406 0.000038672 0.000030464 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2889,-1.6881,-1.3239;-4.2204,-.4144,-1.2701;1.2378,.5525,-1.0891;-4.5662,1.5986,.9428;.5806,-.5692,.7594;2.8717,-.9512,-.0991;3.9534,-.0603,-.7503;3.3152,-1.2816,1.3459;4.2648,1.1977,.0719;3.6153,-.0326,2.1857;4.6748,.8456,1.5076;2.7055,-2.2553,-.9081;1.5086,-.2328,-.1825;-.7377,-.0399,.7734;-1.7012,-.4619,-.1509;-1.0952,.9073,1.7325;-2.9914,.0811,-.1194;-2.3751,1.4345,1.7806;-3.3344,1.0348,.851;3.645,.2102,-1.7624;4.8628,-.6663,-.841;4.2282,-1.8834,1.2663;2.5877,-1.9276,1.8496;3.3804,1.8453,.0942;5.0589,1.7693,-.4197;3.9502,-.3333,3.1838;2.6967,.5507,2.3246;5.6297,.3038,1.4883;4.84,1.7578,2.0908;3.6587,-2.7909,-.9432;1.9612,-2.9146,-.4527;2.3942,-2.0434,-1.9347;.8484,-1.1649,1.5293;-.3453,1.2342,2.4428;-2.6513,2.1715,2.5246;-5.1558,1.2764,.2453; Gaussian 16 GINC-HAMILTON18 ALCAMI Optimization Fenhexamid CONF9 octanol EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2889,-1.6881,-1.3239;-4.2204,-.4144,-1.2701;1.2378,.5525,-1.0891;-4.5662,1.5986,.9428;.5806,-.5692,.7594;2.8717,-.9512,-.0991;3.9534,-.0603,-.7503;3.3152,-1.2816,1.3459;4.2648,1.1977,.0719;3.6153,-.0326,2.1857;4.6748,.8456,1.5076;2.7055,-2.2553,-.9081;1.5086,-.2328,-.1825;-.7377,-.0399,.7734;-1.7012,-.4619,-.1509;-1.0952,.9073,1.7325;-2.9914,.0811,-.1194;-2.3751,1.4345,1.7806;-3.3344,1.0348,.851;3.645,.2102,-1.7624;4.8628,-.6663,-.841;4.2282,-1.8834,1.2663;2.5877,-1.9276,1.8496;3.3804,1.8453,.0942;5.0589,1.7693,-.4197;3.9502,-.3333,3.1838;2.6967,.5507,2.3246;5.6297,.3038,1.4883;4.84,1.7578,2.0908;3.6587,-2.7909,-.9432;1.9612,-2.9146,-.4527;2.3942,-2.0434,-1.9347;.8484,-1.1649,1.5293;-.3453,1.2342,2.4428;-2.6513,2.1715,2.5246;-5.1558,1.2764,.2453; Optimization Fenhexamid CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7462 1.755 1.2296 1.3578 0.9685 1.3643 1.4206 1.0096 1.5452 1.5473 1.5436 1.5431 1.5348 1.0921 1.0965 1.5347 1.0964 1.0956 1.5341 1.0963 1.095 1.5341 1.0949 1.097 1.098 1.0951 1.0939 1.0937 1.0935 1.4003 1.3946 1.4002 1.385 1.0833 1.4032 1.3944 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 111.4299 123.0973 119.4409 117.2882 108.4217 109.9707 109.1028 109.8717 113.7724 105.6567 112.8824 109.6124 107.2693 110.5304 109.2127 107.1181 113.1569 106.7425 111.403 108.8843 110.9914 105.2293 111.5572 109.3535 109.54 109.3962 110.254 106.6108 111.0465 109.5771 109.7745 110.4164 109.2641 106.6619 111.1262 109.2192 110.3338 109.0203 110.2216 106.8081 109.6752 111.3659 111.0381 108.1274 108.2296 108.3026 121.1116 122.1209 116.6618 121.3124 119.85 118.8329 119.5093 120.331 120.1518 121.2858 118.5792 120.1332 121.401 118.3027 120.2942 120.2324 121.2355 118.5263 123.4195 117.3912 119.1891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 35 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 17 -1.5441 178.6399 -0.626 -176.9629 -175.7036 7.9595 74.0083 -106.7892 -110.815 68.3875 -54.6062 -178.2821 65.7419 -174.7541 61.57 -54.406 69.7956 -53.8803 -169.8563 55.0442 -64.7092 -179.0736 175.2537 55.5004 -58.864 -66.532 173.7146 59.3502 58.9701 178.6194 -60.5992 -60.2953 59.3539 -179.8647 176.5813 -63.7695 57.0119 29.1778 -154.5253 150.3747 -33.3283 -89.0149 87.282 55.7328 -65.4136 178.0886 178.9003 57.754 -58.7438 -63.4964 175.3573 58.8594 -56.1259 -178.3718 64.8047 62.3928 -59.8532 -176.6766 177.7721 55.5262 -61.2973 -54.3996 65.9125 -176.9726 66.7218 -172.9661 -55.8512 -176.3443 -56.0322 61.0827 54.3832 -66.0466 177.0209 176.1403 55.7106 -61.2219 -66.8476 172.7226 55.7902 1.3465 -179.6754 -177.8639 1.1141 -179.4407 1.0465 -0.2184 -179.7313 -1.5304 177.9308 179.5 -1.0388 -0.7671 -179.8788 178.7382 -0.3734 -0.2812 179.5316 -179.7588 0.054 -179.3335 0.8425 -0.198 179.978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00311 0.00348 0.00415 0.00484 0.00547 0.00680 0.00812 0.01558 0.01570 0.01729 0.01778 0.01861 0.02039 0.02134 0.02232 0.02491 0.02769 0.02952 0.03336 0.03667 0.03756 0.03843 0.03864 0.03881 0.04099 0.04400 0.04580 0.04625 0.04694 0.04838 0.05263 0.05314 0.05993 0.06194 0.06721 0.06873 0.07009 0.07285 0.07667 0.07828 0.08306 0.10122 0.11014 0.11056 0.11618 0.11964 0.12021 0.12659 0.14567 0.14837 0.15137 0.15693 0.17177 0.17535 0.17767 0.18379 0.19079 0.19620 0.20321 0.20695 0.21806 0.23192 0.23648 0.24440 0.24633 0.24785 0.25578 0.26512 0.26831 0.27075 0.27351 0.28117 0.29387 0.31991 0.32145 0.32230 0.32363 0.32507 0.32905 0.32967 0.33141 0.33189 0.33256 0.33502 0.33848 0.34080 0.34873 0.35926 0.36029 0.36709 0.37397 0.40345 0.43114 0.43745 0.46525 0.46814 0.47162 0.49081 0.50701 0.51198 0.76216 Angle between quadratic step and forces= 58.19 degrees. 1 2 3 0.01429065 0.00009828 0.00000001 0.00005843 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.29986 3.31656 2.32363 2.56591 1.83016 2.57822 2.68461 1.90794 2.92007 2.92394 2.91706 2.91600 2.90039 2.06383 2.07205 2.90011 2.07191 2.07034 2.89896 2.07176 2.06927 2.89911 2.06908 2.07294 2.07499 2.06951 2.06717 2.06682 2.06637 2.64612 2.63550 2.64595 2.61736 2.04722 2.65167 2.63494 2.04662 1.94482 2.14845 2.08464 2.04707 1.89232 1.91935 1.90420 1.91762 1.98570 1.84406 1.97017 1.91310 1.87220 1.92912 1.90612 1.86956 1.97496 1.86301 1.94435 1.90039 1.93716 1.83660 1.94704 1.90858 1.91183 1.90932 1.92430 1.86071 1.93813 1.91248 1.91593 1.92713 1.90702 1.86160 1.93952 1.90624 1.92569 1.90276 1.92373 1.86415 1.91419 1.94370 1.93798 1.88718 1.88896 1.89024 2.11380 2.13141 2.03613 2.11730 2.09178 2.07403 2.08583 2.10017 2.09705 2.11684 2.06960 2.09672 2.11885 2.06477 2.09953 2.09845 2.11596 2.06867 2.15408 2.04886 2.08024 -0.02695 3.11785 -0.01093 -3.08859 -3.06661 0.13892 1.29169 -1.86382 -1.93409 1.19359 -0.95306 -3.11161 1.14741 -3.05004 1.07460 -0.94956 1.21816 -0.94039 -2.96455 0.96070 -1.12939 -3.12542 3.05875 0.96866 -1.02737 -1.16120 3.03189 1.03586 1.02922 3.11750 -1.05766 -1.05235 1.03592 -3.13923 3.08192 -1.11299 0.99505 0.50925 -2.69698 2.62453 -0.58169 -1.55360 1.52336 0.97272 -1.14168 3.10823 3.12240 1.00800 -1.02527 -1.10822 3.06056 1.02729 -0.97958 -3.11318 1.13106 1.08896 -1.04463 -3.08359 3.10271 0.96911 -1.06984 -0.94945 1.15039 -3.08876 1.16452 -3.01883 -0.97479 -3.07779 -0.97795 1.06609 0.94917 -1.15273 3.08960 3.07423 0.97233 -1.06852 -1.16671 3.01458 0.97372 0.02350 -3.13593 -3.10431 0.01945 -3.13183 0.01826 -0.00381 -3.13690 -0.02671 3.10548 3.13287 -0.01813 -0.01339 -3.13948 3.11957 -0.00652 -0.00491 3.13342 -3.13738 0.00094 -3.12996 0.01470 -0.00346 3.14121 -0.00004 -0.00002 0.00001 -0.00006 0.00000 -0.00007 0.00002 0.00001 -0.00001 -0.00007 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 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-0.00396 -3.13688 -0.02489 3.10763 3.13351 -0.01715 -0.01288 -3.13908 3.11991 -0.00629 -0.00510 3.13314 -3.13790 0.00034 -3.13017 0.01457 -0.00356 3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.056558 0.014296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.482491e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 536 A 536 854 555 79 79 1745.3562785639 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438713565 PCM SMD-Coulomb. 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4.130437 9.511785 4.160420 2.171753 2.753194 2.763386 4.160178 4.171348 4.501517 1.093901 3.427168 5.462814 5.897425 6.590574 7.290407 7.853636 8.170594 3.110910 2.444233 2.455581 3.113223 4.758969 4.798975 4.812166 4.771837 4.401644 5.593844 0.000000 3.581415 6.718000 3.598559 8.057566 2.979273 2.192994 3.493499 2.781223 4.742719 4.243013 5.034505 1.093715 2.733144 4.129304 4.418122 5.359488 5.797708 6.534997 6.733604 3.783542 3.691194 3.026139 2.582092 4.997000 5.615715 4.882969 4.501443 5.252011 6.048821 1.771247 0.000000 3.750326 6.844602 2.965011 8.366156 3.566584 2.188702 2.786853 3.491614 4.246236 4.744675 5.039583 1.093474 2.670739 4.599611 4.738686 5.859303 6.067417 6.974663 7.074818 2.583173 3.030879 3.692645 3.791039 4.495656 4.892073 5.616457 4.996276 5.262566 6.052712 1.772196 1.772862 0.000000 3.603108 5.838911 3.155500 6.107339 1.009636 2.605952 4.007192 2.476320 4.402027 3.060814 4.322521 3.252502 2.057890 2.086325 3.133331 2.848366 4.360582 4.148644 4.774415 4.532923 4.688495 3.465281 1.925944 4.187086 5.489705 3.612486 2.644262 5.001937 4.979001 4.081008 2.868457 3.893673 0.000000 4.859816 5.614235 3.930026 4.494297 2.635067 4.646098 5.509161 4.575108 5.184202 4.166213 5.121284 5.719506 3.532881 2.136401 3.382666 1.083343 3.859522 2.144411 3.392356 5.886898 6.443567 5.658679 4.353308 4.446404 6.138953 4.632252 3.120125 6.121889 5.223628 6.610479 5.560271 6.116403 2.831116 0.000000 5.618124 4.852703 5.550200 2.548943 4.590523 6.865731 7.702492 6.993723 7.402472 6.651546 7.514277 7.750843 5.514853 3.408691 3.872481 2.155693 3.387639 1.083027 2.135303 7.865699 8.708709 8.084128 6.686198 6.511134 8.263097 7.091449 5.591809 8.552014 7.515300 8.744540 7.483869 7.944069 4.936647 2.490538 0.000000 5.118868 2.455609 6.571299 0.968479 6.047840 8.337883 9.260417 8.916923 9.422500 9.077974 9.920658 8.694971 6.846438 4.640153 3.887525 4.340066 2.499248 3.180314 1.934568 9.089652 10.262781 9.954147 8.532283 8.556464 10.248190 9.702806 8.155458 10.900305 10.176130 9.780044 8.288712 8.530855 6.607473 5.288762 3.502681 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4135,-2.0695,-.2965;4.3936,-1.0835,.3081;-.9973,-.4609,1.453;4.6479,1.917,.2754;-.5725,.1663,-.6761;-2.7941,-.7931,-.1508;-3.762,-.7053,1.0505;-3.3839,.0371,-1.3156;-4.0769,.7404,1.4587;-3.6896,1.4899,-.927;-4.6337,1.5501,.2808;-2.6273,-2.2644,-.5869;-1.3916,-.3296,.2957;.7662,.5729,-.4294;1.7847,-.3649,-.2198;1.087,1.93,-.4096;3.0946,.063,.0281;2.3843,2.3592,-.1834;3.4003,1.4324,.0466;-3.349,-1.2605,1.8954;-4.6913,-1.208,.7573;-4.3176,-.4547,-1.613;-2.7414,-.0051,-2.2021;-3.1639,1.2199,1.831;-4.7907,.7392,2.2891;-4.1294,2.0137,-1.782;-2.7568,2.0132,-.6835;-5.6112,1.142,-.0084;-4.8007,2.5905,.5793;-3.6013,-2.68,-.8612;-1.9645,-2.3507,-1.4527;-2.2133,-2.8698,.2241;-.9411,.3248,-1.6026;.2951,2.6521,-.5679;2.6322,3.4133,-.1663;5.2795,1.2027,.4448; 0.6685873 0.1682780 0.1469241 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= 536 RedAO= T EigKep= 1.96D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.66D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.67181698308 -1669.67181698 1 1.664202117589e+03 -7.422957404302e+03 2.343773855702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414950938 LenY= 1414642358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.14D+02 6.70D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.12D+01 1.16D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.94D-01 6.48D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.06D-03 3.39D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 4.48D-06 2.28D-04. 93 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.18D-08 1.08D-05. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.74D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.71D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 671 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.279 5.028 289.701 12.101 -5.131 208.479 329.058 4.653 325.752 18.845 -7.231 238.675 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48504S 2024-09-21T00:02:34.000 -101.57786 -101.56823 -19.17325 -19.09880 -14.34948 -10.28041 -10.26594 -10.26134 -10.25791 -10.23439 -10.19535 -10.18988 -10.18974 -10.16528 -10.15893 -10.15787 -10.15652 -10.15560 -10.15418 -9.49227 -9.48294 -7.25690 -7.24776 -7.24693 -7.24690 -7.23779 -7.23710 -1.08695 -1.05084 -0.95192 -0.91614 -0.86999 -0.85206 -0.83789 -0.77367 -0.75353 -0.74924 -0.73709 -0.67571 -0.66019 -0.63563 -0.61162 -0.60579 -0.58313 -0.57416 -0.56422 -0.53484 -0.51923 -0.48533 -0.46894 -0.46268 -0.45394 -0.45026 -0.44589 -0.44295 -0.43433 -0.42945 -0.42021 -0.41456 -0.41155 -0.39567 -0.38066 -0.37584 -0.37199 -0.36475 -0.36256 -0.35963 -0.35074 -0.34863 -0.33826 -0.33636 -0.32380 -0.31741 -0.29940 -0.29558 -0.28358 -0.26643 -0.26327 -0.24446 -0.03800 -0.02771 -0.02468 0.00255 0.00716 0.00913 0.01671 0.02010 0.02467 0.03233 0.03626 0.04075 0.04503 0.04786 0.05082 0.05685 0.06386 0.06516 0.07227 0.07382 0.07685 0.08282 0.08538 0.09182 0.09273 0.09562 0.10022 0.10455 0.10815 0.11067 0.11314 0.11594 0.12256 0.12477 0.12753 0.13110 0.13716 0.14049 0.14111 0.14631 0.15026 0.15355 0.15912 0.16353 0.16633 0.16911 0.17295 0.17687 0.17798 0.18093 0.18213 0.18626 0.18980 0.19357 0.19613 0.19831 0.20111 0.20414 0.20493 0.20687 0.21110 0.21452 0.21681 0.22098 0.22469 0.22725 0.23111 0.23405 0.23531 0.23990 0.24648 0.24754 0.24921 0.25095 0.25251 0.25594 0.26492 0.26580 0.26861 0.26967 0.27564 0.27858 0.28186 0.28761 0.28801 0.29187 0.29427 0.29793 0.30428 0.30811 0.30961 0.31602 0.32053 0.32492 0.32609 0.33288 0.33925 0.34421 0.34845 0.35368 0.35862 0.36250 0.37030 0.37795 0.38132 0.39072 0.39864 0.40687 0.41385 0.42137 0.43606 0.43950 0.44997 0.45114 0.45354 0.45902 0.46840 0.47434 0.47905 0.48691 0.49262 0.50454 0.51000 0.52762 0.53074 0.53292 0.54687 0.55119 0.55457 0.56290 0.57592 0.57718 0.58164 0.59088 0.59581 0.60328 0.60920 0.61521 0.61716 0.62061 0.63047 0.63888 0.64446 0.65011 0.65506 0.65927 0.66299 0.67008 0.67138 0.67682 0.68722 0.69081 0.69707 0.70631 0.71441 0.71809 0.71991 0.72443 0.72647 0.73365 0.74382 0.74935 0.75958 0.76159 0.76863 0.77392 0.77956 0.78392 0.79116 0.80263 0.81423 0.82500 0.83229 0.83454 0.83771 0.85075 0.85689 0.85779 0.87016 0.87679 0.87956 0.88426 0.90026 0.90703 0.91260 0.91375 0.93271 0.93926 0.94902 0.95525 0.96490 0.97293 0.98285 0.99083 0.99507 1.00807 1.02261 1.03080 1.03828 1.05033 1.05909 1.07495 1.07945 1.09832 1.10763 1.12483 1.13806 1.15423 1.17666 1.17933 1.18612 1.20245 1.21633 1.22469 1.23282 1.24508 1.24976 1.25616 1.26278 1.27960 1.29542 1.30337 1.31585 1.32892 1.33583 1.35074 1.37950 1.39214 1.40411 1.40981 1.41862 1.42953 1.43787 1.47657 1.48480 1.50935 1.51293 1.53520 1.54468 1.56315 1.56762 1.57331 1.57530 1.57881 1.58711 1.59126 1.59670 1.60605 1.60976 1.61457 1.62090 1.63540 1.64053 1.64809 1.64915 1.66115 1.67337 1.68390 1.68790 1.70214 1.70814 1.71395 1.72973 1.73956 1.74622 1.75655 1.77139 1.78287 1.78850 1.79284 1.79916 1.80430 1.82253 1.82765 1.82902 1.83571 1.84254 1.85583 1.86012 1.87309 1.87563 1.88298 1.89779 1.90748 1.92381 1.95109 1.95939 1.97005 1.97986 2.00552 2.01450 2.03500 2.04160 2.07849 2.08627 2.10189 2.10749 2.11256 2.11860 2.12888 2.15159 2.16496 2.20564 2.21465 2.22599 2.23535 2.24530 2.25171 2.27206 2.28206 2.29721 2.30209 2.31307 2.32587 2.34374 2.34826 2.35708 2.36000 2.38125 2.40016 2.41797 2.43140 2.44025 2.45686 2.46539 2.47815 2.50198 2.52001 2.53134 2.54963 2.55327 2.56608 2.56818 2.57547 2.58079 2.58790 2.60201 2.61332 2.63343 2.64770 2.65881 2.66942 2.68976 2.70031 2.70871 2.72278 2.74282 2.74764 2.75885 2.76264 2.77134 2.78215 2.78700 2.79487 2.80837 2.81422 2.81867 2.82959 2.84792 2.85960 2.87388 2.89005 2.89505 2.90505 2.93227 2.94185 2.96730 2.97921 3.00761 3.01735 3.02977 3.05357 3.06516 3.06948 3.07345 3.10956 3.11660 3.13436 3.14674 3.17568 3.17649 3.19489 3.21039 3.22443 3.26071 3.30110 3.34198 3.35580 3.37480 3.40792 3.41951 3.44345 3.45581 3.51826 3.56690 3.59618 3.67721 3.73566 3.79075 3.79961 3.81724 3.83067 3.84561 3.85199 3.87739 3.89285 3.91774 3.97132 4.02389 4.06278 4.09209 4.12061 4.13559 4.16163 4.21278 4.24512 4.29986 4.36954 4.37763 4.83097 4.86262 4.99227 5.03840 5.16280 5.31436 5.40618 5.74663 5.80255 9.77083 9.83785 23.44457 23.79738 23.85779 23.87546 23.88709 23.90364 23.95880 23.96131 23.97014 23.98316 23.98646 24.00363 24.02340 24.15820 25.80353 25.91948 26.17973 26.26455 26.58052 26.83176 35.65310 49.92089 50.04508 215.76403 215.84134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.569129 0.368589 -0.407322 -0.279903 0.054644 0.998200 -0.546933 -0.431056 -0.266757 -0.321448 -0.393468 -0.519652 -0.609964 -0.453031 -0.155108 0.200034 0.321730 -0.223618 -0.947395 0.169374 0.152314 0.167786 0.157924 0.151541 0.151634 0.153712 0.145113 0.149186 0.153649 0.169327 0.171595 0.180240 0.325651 0.175260 0.175436 0.293585 -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 Cl Cl O O N C C C C C C C C C C C C C C 0.569129 0.368589 -0.407322 0.013682 0.380296 0.998200 -0.225245 -0.105346 0.036419 -0.022623 -0.090633 0.001510 -0.609964 -0.453031 -0.155108 0.375293 0.321730 -0.048182 -0.947395 0.00000 -6.81590604e-01 9.20878468e-01 -1.88174641e+00 3.13279214e+02 5.02771228e+00 2.89700833e+02 1.21013757e+01 -5.13131990e+00 2.08478911e+02 -6.1806 0.0009 0.0011 0.0022 4.8765 12.3828 17.0680 35.1548 46.9131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2396 34.9346 46.8218 65.3843 98.4549 110.8861 138.9840 183.9147 210.7812 215.9976 233.6693 250.6319 259.0362 269.0207 297.0595 299.2170 325.4251 341.7753 367.3637 379.4578 396.5476 414.3062 439.0930 455.0410 471.7624 506.4542 512.7768 551.2835 558.6125 569.2983 578.0079 610.2349 709.9500 740.7883 771.7009 790.3986 802.8140 830.2682 844.5761 860.6421 887.4887 892.0026 934.9088 946.7800 955.6258 974.4798 980.3725 999.5712 1035.7764 1064.8490 1085.9595 1102.1162 1114.8345 1125.8827 1154.6109 1158.5135 1184.0681 1184.7399 1222.5806 1256.3330 1275.6616 1285.5103 1300.8225 1310.8699 1320.4800 1323.8675 1350.6031 1366.7130 1374.9733 1378.6198 1383.0621 1408.3947 1420.2062 1473.5248 1479.8581 1483.0473 1486.0536 1486.5067 1491.1538 1493.4857 1497.9300 1513.9971 1604.0772 1627.1178 1673.5435 2997.6460 3008.1837 3011.1653 3013.6167 3017.6186 3022.9375 3039.9971 3046.6755 3050.8139 3055.7566 3080.8303 3089.0531 3094.2286 3191.3275 3204.9981 3612.1772 3745.7287 4.9419 5.3118 7.8574 7.9514 9.4851 4.4502 3.7952 4.1507 4.5755 9.6363 2.9210 5.6131 1.0604 5.7283 1.1820 2.1829 2.9806 4.3329 4.7242 11.2872 2.6798 1.9320 2.4574 1.8277 3.1531 4.8837 6.2778 3.4144 2.3716 3.1376 4.3762 4.0801 6.6076 7.2529 5.7480 2.8076 1.4852 1.5899 4.1589 2.2748 1.9799 2.3324 3.2112 1.4441 3.0449 1.8570 2.1598 1.5555 1.6857 1.6904 1.8985 3.4023 3.4103 1.2459 1.5136 1.5080 2.0736 1.5637 1.9768 2.0329 2.1050 1.2814 1.2747 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2889,-1.6881,-1.3239;-4.2204,-.4144,-1.2701;1.2378,.5525,-1.0891;-4.5662,1.5986,.9428;.5806,-.5692,.7594;2.8717,-.9512,-.0991;3.9534,-.0603,-.7503;3.3152,-1.2816,1.3459;4.2648,1.1977,.0719;3.6153,-.0326,2.1857;4.6748,.8456,1.5076;2.7055,-2.2553,-.9081;1.5086,-.2328,-.1825;-.7377,-.0399,.7734;-1.7012,-.4619,-.1509;-1.0952,.9073,1.7325;-2.9914,.0811,-.1194;-2.3751,1.4345,1.7806;-3.3344,1.0348,.851;3.645,.2102,-1.7624;4.8628,-.6663,-.841;4.2282,-1.8834,1.2663;2.5877,-1.9276,1.8496;3.3804,1.8453,.0942;5.0589,1.7693,-.4197;3.9502,-.3333,3.1838;2.6967,.5507,2.3246;5.6297,.3038,1.4883;4.84,1.7578,2.0908;3.6587,-2.7909,-.9432;1.9612,-2.9146,-.4527;2.3942,-2.0434,-1.9347;.8484,-1.1649,1.5293;-.3453,1.2342,2.4428;-2.6513,2.1715,2.5246;-5.1558,1.2764,.2453; Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2889,-1.6881,-1.3239;-4.2204,-.4144,-1.2701;1.2378,.5525,-1.0891;-4.5662,1.5986,.9428;.5806,-.5692,.7594;2.8717,-.9512,-.0991;3.9534,-.0603,-.7503;3.3152,-1.2816,1.3459;4.2648,1.1977,.0719;3.6153,-.0326,2.1857;4.6748,.8456,1.5076;2.7055,-2.2553,-.9081;1.5086,-.2328,-.1825;-.7377,-.0399,.7734;-1.7012,-.4619,-.1509;-1.0952,.9073,1.7325;-2.9914,.0811,-.1194;-2.3751,1.4345,1.7806;-3.3344,1.0348,.851;3.645,.2102,-1.7624;4.8628,-.6663,-.841;4.2282,-1.8834,1.2663;2.5877,-1.9276,1.8496;3.3804,1.8453,.0942;5.0589,1.7693,-.4197;3.9502,-.3333,3.1838;2.6967,.5507,2.3246;5.6297,.3038,1.4883;4.84,1.7578,2.0908;3.6587,-2.7909,-.9432;1.9612,-2.9146,-.4527;2.3942,-2.0434,-1.9347;.8484,-1.1649,1.5293;-.3453,1.2342,2.4428;-2.6513,2.1715,2.5246;-5.1558,1.2764,.2453; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenhexamid CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 536 A 536 854 555 79 79 1745.3562785639 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438713565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.196690 0.000000 3.385256 5.546135 0.000000 5.165394 3.011472 6.237762 0.000000 3.014439 5.214635 2.259870 5.587772 0.000000 4.399283 7.208119 2.431205 7.931559 2.476264 0.000000 5.519143 8.197999 2.804486 8.843274 3.730135 1.545233 0.000000 5.337684 8.023768 3.689038 8.400889 2.886083 1.547284 2.508571 0.000000 6.412508 8.740646 3.305608 8.882943 4.143443 2.566671 1.534818 2.944830 0.000000 6.253696 8.572405 4.088857 8.434615 3.395819 2.572337 2.955457 1.534674 2.530503 0.000000 7.071311 9.403647 4.317639 9.288875 4.395948 3.010219 2.537570 2.529797 1.534066 1.534143 0.000000 4.055861 7.175525 3.173445 8.435458 3.184113 1.543643 2.529806 2.529954 3.913450 3.916585 4.396557 0.000000 3.353571 5.834104 1.229612 6.443882 1.364335 1.543082 2.515852 2.588451 3.115789 3.175950 3.747653 2.459592 0.000000 2.723751 4.055308 2.778864 4.167909 1.420636 3.823473 4.932363 4.277290 5.200819 4.576328 5.533382 4.426148 2.448754 0.000000 1.746213 2.757061 3.247559 3.694695 2.458988 4.599230 5.700426 5.298704 6.196523 5.823109 6.716672 4.817499 3.218034 1.400269 0.000000 4.014378 4.530960 3.678322 3.626234 2.436298 4.748152 5.708695 4.938857 5.618863 4.824670 5.774732 5.605401 3.427355 1.394648 2.406113 0.000000 2.734809 1.755046 4.364453 2.431336 3.735525 5.953266 6.974841 6.616403 7.344100 6.998150 7.874157 6.207679 4.511307 2.427110 1.400176 2.776269 0.000000 4.535234 4.016296 4.697434 2.351586 3.714035 6.062458 6.977827 6.320237 6.860319 6.180694 7.079726 6.830555 4.660099 2.422733 2.789537 1.385046 2.412798 0.000000 4.040857 2.717430 4.990151 1.357822 4.231874 6.585020 7.541630 7.058889 7.640798 7.156740 8.038334 7.099304 5.111694 2.811440 2.431388 2.409847 1.403201 1.394352 0.000000 5.304704 7.905547 2.522985 8.756211 4.044459 2.171036 1.092132 3.463548 2.173508 3.955643 3.486755 2.773252 2.693865 5.069596 5.624094 5.930463 6.838004 7.091826 7.498190 0.000000 6.254630 9.096775 3.832421 9.859912 4.572473 2.143824 1.096484 2.748904 2.159988 3.334457 2.799539 2.680120 3.445609 5.862021 6.603256 6.678068 7.922547 7.979521 8.541100 1.760676 0.000000 6.097984 8.942591 4.519319 9.464196 3.910102 2.138595 2.732345 1.096405 3.304769 2.155578 2.775888 2.680483 3.495712 5.319881 6.259899 6.028601 7.609296 7.407860 8.116739 3.727797 2.514962 0.000000 5.015577 7.640165 4.075433 8.027130 2.657460 2.198088 3.480129 1.095576 3.967463 2.181770 3.487706 2.779637 2.857678 3.972343 4.954234 4.649097 6.247991 5.994796 6.696581 4.328381 3.742523 1.741682 0.000000 6.024837 8.046132 2.768087 7.995654 3.756486 2.848897 2.161679 3.368722 1.096328 2.820539 2.161566 4.274886 2.810501 4.579709 5.586208 4.857455 6.614978 6.011531 6.805780 2.488115 3.062664 3.999451 4.236078 0.000000 7.284672 9.570675 4.065670 9.722642 5.187914 3.505392 2.163087 3.932720 1.095010 3.481231 2.171510 4.687665 4.082882 6.188478 7.123864 6.576364 8.230910 7.760049 8.520718 2.496539 2.479518 4.107964 4.992418 1.757085 0.000000 7.042922 9.306053 5.138013 9.015766 4.157844 3.510315 3.943487 2.163361 3.482330 1.094912 2.173558 4.689032 4.159770 5.279424 6.563144 5.394581 7.698584 6.715909 7.770411 4.985304 4.140365 2.481304 2.485648 3.823074 4.316875 0.000000 5.848836 7.854930 3.712371 7.467119 2.860446 2.856682 3.377501 2.167401 2.819960 1.096953 2.160403 4.280684 2.882930 3.814460 5.147330 3.854395 6.208703 5.176890 6.227385 4.209398 4.024184 3.064382 2.525793 2.667926 3.820534 1.758092 0.000000 7.729359 10.254205 5.098370 10.292267 5.175588 3.420728 2.820197 2.809041 2.160564 2.158073 1.098037 4.565363 4.479201 6.416565 7.550803 6.756320 8.772505 8.089512 9.016399 3.809808 2.637232 2.607220 3.789952 3.062435 2.472634 2.470056 3.059849 0.000000 7.816514 9.904818 4.953801 9.477404 5.032924 4.001034 3.487545 3.481046 2.172614 2.171261 1.095137 5.445554 4.497665 6.006491 7.262196 6.006553 8.308257 7.229022 8.299478 4.320879 3.804198 3.783183 4.325903 2.474705 2.520049 2.521705 2.470938 1.760812 0.000000 5.083265 8.236156 4.130437 9.511785 4.160420 2.171753 2.753194 2.763386 4.160178 4.171348 4.501517 1.093901 3.427168 5.462814 5.897425 6.590574 7.290407 7.853636 8.170594 3.110910 2.444233 2.455581 3.113223 4.758969 4.798975 4.812166 4.771837 4.401644 5.593844 0.000000 3.581415 6.718000 3.598559 8.057566 2.979273 2.192994 3.493499 2.781223 4.742719 4.243013 5.034505 1.093715 2.733144 4.129304 4.418122 5.359488 5.797708 6.534997 6.733604 3.783542 3.691194 3.026139 2.582092 4.997000 5.615715 4.882969 4.501443 5.252011 6.048821 1.771247 0.000000 3.750326 6.844602 2.965011 8.366156 3.566584 2.188702 2.786853 3.491614 4.246236 4.744675 5.039583 1.093474 2.670739 4.599611 4.738686 5.859303 6.067417 6.974663 7.074818 2.583173 3.030879 3.692645 3.791039 4.495656 4.892073 5.616457 4.996276 5.262566 6.052712 1.772196 1.772862 0.000000 3.603108 5.838911 3.155500 6.107339 1.009636 2.605952 4.007192 2.476320 4.402027 3.060814 4.322521 3.252502 2.057890 2.086325 3.133331 2.848366 4.360582 4.148644 4.774415 4.532923 4.688495 3.465281 1.925944 4.187086 5.489705 3.612486 2.644262 5.001937 4.979001 4.081008 2.868457 3.893673 0.000000 4.859816 5.614235 3.930026 4.494297 2.635067 4.646098 5.509161 4.575108 5.184202 4.166213 5.121284 5.719506 3.532881 2.136401 3.382666 1.083343 3.859522 2.144411 3.392356 5.886898 6.443567 5.658679 4.353308 4.446404 6.138953 4.632252 3.120125 6.121889 5.223628 6.610479 5.560271 6.116403 2.831116 0.000000 5.618124 4.852703 5.550200 2.548943 4.590523 6.865731 7.702492 6.993723 7.402472 6.651546 7.514277 7.750843 5.514853 3.408691 3.872481 2.155693 3.387639 1.083027 2.135303 7.865699 8.708709 8.084128 6.686198 6.511134 8.263097 7.091449 5.591809 8.552014 7.515300 8.744540 7.483869 7.944069 4.936647 2.490538 0.000000 5.118868 2.455609 6.571299 0.968479 6.047840 8.337883 9.260417 8.916923 9.422500 9.077974 9.920658 8.694971 6.846438 4.640153 3.887525 4.340066 2.499248 3.180314 1.934568 9.089652 10.262781 9.954147 8.532283 8.556464 10.248190 9.702806 8.155458 10.900305 10.176130 9.780044 8.288712 8.530855 6.607473 5.288762 3.502681 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4135,-2.0695,-.2965;4.3936,-1.0835,.3081;-.9973,-.4609,1.453;4.6479,1.917,.2754;-.5725,.1663,-.6761;-2.7941,-.7931,-.1508;-3.762,-.7053,1.0505;-3.3839,.0371,-1.3156;-4.0769,.7404,1.4587;-3.6896,1.4899,-.927;-4.6337,1.5501,.2808;-2.6273,-2.2644,-.5869;-1.3916,-.3296,.2957;.7662,.5729,-.4294;1.7847,-.3649,-.2198;1.087,1.93,-.4096;3.0946,.063,.0281;2.3843,2.3592,-.1834;3.4003,1.4324,.0466;-3.349,-1.2605,1.8954;-4.6913,-1.208,.7573;-4.3176,-.4547,-1.613;-2.7414,-.0051,-2.2021;-3.1639,1.2199,1.831;-4.7907,.7392,2.2891;-4.1294,2.0137,-1.782;-2.7568,2.0132,-.6835;-5.6112,1.142,-.0084;-4.8007,2.5905,.5793;-3.6013,-2.68,-.8612;-1.9645,-2.3507,-1.4527;-2.2133,-2.8698,.2241;-.9411,.3248,-1.6026;.2951,2.6521,-.5679;2.6322,3.4133,-.1663;5.2795,1.2027,.4448; 0.6685873 0.1682780 0.1469241 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= 536 RedAO= T EigKep= 1.96D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.66D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.67181698325 -1669.67181698 1 1.664202116458e+03 -7.422957405602e+03 2.343773858134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414950938 LenY= 1414642358 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. PT577.200S 2024-09-21T00:04:29.000 -101.57786 -101.56823 -19.17325 -19.09880 -14.34948 -10.28041 -10.26594 -10.26134 -10.25791 -10.23439 -10.19535 -10.18988 -10.18974 -10.16528 -10.15893 -10.15787 -10.15652 -10.15560 -10.15418 -9.49227 -9.48294 -7.25690 -7.24776 -7.24693 -7.24690 -7.23779 -7.23710 -1.08695 -1.05084 -0.95192 -0.91614 -0.86999 -0.85206 -0.83789 -0.77367 -0.75353 -0.74924 -0.73709 -0.67571 -0.66019 -0.63563 -0.61162 -0.60579 -0.58313 -0.57416 -0.56422 -0.53484 -0.51923 -0.48533 -0.46894 -0.46268 -0.45394 -0.45026 -0.44589 -0.44295 -0.43433 -0.42945 -0.42021 -0.41456 -0.41155 -0.39567 -0.38066 -0.37584 -0.37199 -0.36475 -0.36256 -0.35963 -0.35074 -0.34863 -0.33826 -0.33636 -0.32380 -0.31741 -0.29940 -0.29558 -0.28358 -0.26643 -0.26327 -0.24446 -0.03800 -0.02771 -0.02468 0.00255 0.00716 0.00913 0.01671 0.02010 0.02467 0.03233 0.03626 0.04075 0.04503 0.04786 0.05082 0.05685 0.06386 0.06516 0.07227 0.07382 0.07685 0.08282 0.08538 0.09182 0.09273 0.09562 0.10022 0.10455 0.10815 0.11067 0.11314 0.11594 0.12256 0.12477 0.12753 0.13110 0.13716 0.14049 0.14111 0.14631 0.15026 0.15355 0.15912 0.16353 0.16633 0.16911 0.17295 0.17687 0.17798 0.18093 0.18213 0.18626 0.18980 0.19357 0.19613 0.19831 0.20111 0.20414 0.20493 0.20687 0.21110 0.21452 0.21681 0.22098 0.22469 0.22725 0.23111 0.23405 0.23531 0.23990 0.24648 0.24754 0.24921 0.25095 0.25251 0.25594 0.26492 0.26580 0.26861 0.26967 0.27564 0.27858 0.28186 0.28761 0.28801 0.29187 0.29427 0.29793 0.30428 0.30811 0.30961 0.31602 0.32053 0.32492 0.32609 0.33288 0.33925 0.34421 0.34845 0.35368 0.35862 0.36250 0.37030 0.37795 0.38132 0.39072 0.39864 0.40687 0.41385 0.42137 0.43606 0.43950 0.44997 0.45114 0.45354 0.45902 0.46840 0.47434 0.47905 0.48691 0.49262 0.50454 0.51000 0.52762 0.53074 0.53292 0.54687 0.55119 0.55457 0.56290 0.57592 0.57718 0.58164 0.59088 0.59581 0.60328 0.60920 0.61521 0.61716 0.62061 0.63047 0.63888 0.64446 0.65011 0.65506 0.65927 0.66299 0.67008 0.67138 0.67682 0.68722 0.69081 0.69707 0.70631 0.71441 0.71809 0.71991 0.72443 0.72647 0.73365 0.74382 0.74935 0.75958 0.76159 0.76863 0.77392 0.77956 0.78392 0.79116 0.80263 0.81423 0.82500 0.83229 0.83454 0.83771 0.85075 0.85689 0.85779 0.87016 0.87679 0.87956 0.88426 0.90026 0.90703 0.91260 0.91375 0.93271 0.93926 0.94902 0.95525 0.96490 0.97293 0.98285 0.99083 0.99507 1.00807 1.02261 1.03080 1.03828 1.05033 1.05909 1.07495 1.07945 1.09832 1.10763 1.12483 1.13806 1.15423 1.17666 1.17933 1.18612 1.20245 1.21633 1.22469 1.23282 1.24508 1.24976 1.25616 1.26278 1.27960 1.29542 1.30337 1.31585 1.32892 1.33583 1.35074 1.37950 1.39214 1.40411 1.40981 1.41862 1.42953 1.43787 1.47657 1.48480 1.50935 1.51293 1.53520 1.54468 1.56315 1.56762 1.57331 1.57530 1.57881 1.58711 1.59126 1.59670 1.60605 1.60976 1.61457 1.62090 1.63540 1.64053 1.64809 1.64915 1.66115 1.67337 1.68390 1.68790 1.70214 1.70814 1.71395 1.72973 1.73956 1.74622 1.75655 1.77139 1.78287 1.78850 1.79284 1.79916 1.80430 1.82253 1.82765 1.82902 1.83571 1.84254 1.85583 1.86012 1.87309 1.87563 1.88298 1.89779 1.90748 1.92381 1.95109 1.95939 1.97005 1.97986 2.00552 2.01450 2.03500 2.04160 2.07849 2.08627 2.10189 2.10749 2.11256 2.11860 2.12888 2.15159 2.16496 2.20564 2.21465 2.22599 2.23535 2.24530 2.25171 2.27206 2.28206 2.29721 2.30209 2.31307 2.32587 2.34374 2.34826 2.35708 2.36000 2.38125 2.40016 2.41797 2.43140 2.44025 2.45686 2.46539 2.47815 2.50198 2.52001 2.53134 2.54963 2.55327 2.56608 2.56818 2.57547 2.58079 2.58790 2.60201 2.61332 2.63343 2.64770 2.65881 2.66942 2.68976 2.70031 2.70871 2.72278 2.74282 2.74764 2.75885 2.76264 2.77134 2.78215 2.78700 2.79487 2.80837 2.81422 2.81867 2.82959 2.84792 2.85960 2.87388 2.89005 2.89505 2.90505 2.93227 2.94185 2.96730 2.97921 3.00761 3.01735 3.02977 3.05357 3.06516 3.06948 3.07345 3.10956 3.11660 3.13436 3.14674 3.17568 3.17649 3.19489 3.21039 3.22443 3.26071 3.30110 3.34198 3.35580 3.37480 3.40792 3.41951 3.44345 3.45581 3.51826 3.56690 3.59618 3.67721 3.73566 3.79075 3.79961 3.81724 3.83067 3.84561 3.85199 3.87739 3.89285 3.91774 3.97132 4.02389 4.06278 4.09209 4.12061 4.13559 4.16163 4.21278 4.24512 4.29986 4.36954 4.37763 4.83097 4.86262 4.99227 5.03840 5.16280 5.31436 5.40618 5.74663 5.80255 9.77083 9.83785 23.44457 23.79738 23.85779 23.87546 23.88709 23.90364 23.95880 23.96131 23.97014 23.98316 23.98646 24.00363 24.02340 24.15820 25.80353 25.91948 26.17973 26.26455 26.58052 26.83176 35.65310 49.92089 50.04508 215.76403 215.84134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.569129 0.368589 -0.407322 -0.279903 0.054644 0.998200 -0.546933 -0.431056 -0.266757 -0.321448 -0.393468 -0.519652 -0.609964 -0.453031 -0.155108 0.200034 0.321730 -0.223618 -0.947396 0.169374 0.152314 0.167786 0.157924 0.151541 0.151634 0.153712 0.145113 0.149186 0.153649 0.169327 0.171595 0.180240 0.325651 0.175260 0.175436 0.293585 -0.00000 -1.7324 2.3406 -4.7829 5.5997 -113.7664 -125.9064 -132.5312 0.3837 7.0782 -0.1078 10.3016 -1.8384 -8.4632 0.3837 7.0782 -0.1078 50.8027 1.5215 -12.7340 -5.6008 -20.0502 6.0062 6.1065 -0.9457 -2.5881 -2.4769 -6921.7872 -1616.1833 -605.8970 -42.8840 105.3098 -20.7760 -11.2529 27.9717 2.3649 -1598.8120 -1348.8321 -394.4054 2.5278 1.3592 -11.4236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Fenhexamid CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.671817 RMSD=4.319e-09 Dipole=0.4593326,-0.8023335,1.9997075 Quadrupole=6.462795,-3.6439049,-2.81889,-4.8807298,4.3812503,1.8244406 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.2889185837 -1.6881277532 -1.3238602067 0 -4.2203998569 -0.4144096458 -1.2701238879 0 1.2377919452 0.5525355677 -1.0890843514 0 -4.5662384334 1.5986084875 0.9428193987 0 0.5806040772 -0.5692356063 0.7593603906 0 2.8716806705 -0.9511692984 -0.0991150003 0 3.9534343682 -0.0603488389 -0.750261728 0 3.3151821708 -1.2816059255 1.3459471999 0 4.2648144585 1.1977202202 0.0719135325 0 3.6152834212 -0.0325851103 2.185655001 0 4.6748223673 0.8456246481 1.5076296287 0 2.7055193312 -2.2552738251 -0.9081487532 0 1.5085542243 -0.232816664 -0.1825215618 0 -0.7376615651 -0.0399098412 0.7733547942 0 -1.7011587277 -0.4619150285 -0.1509491423 0 -1.0952000028 0.907325285 1.7324981514 0 -2.9913767974 0.0810720706 -0.1193900658 0 -2.3750867794 1.4345134082 1.780603786 0 -3.3344136468 1.0348190536 0.8510051123 0 3.6450443963 0.2101757169 -1.7624197339 0 4.8627578158 -0.6662926769 -0.8410310763 0 4.2281727397 -1.8834449058 1.2663073148 0 2.5876595818 -1.9276238763 1.8495920154 0 3.3804317948 1.8452567472 0.0942455258 0 5.0589406248 1.7692843363 -0.4197419074 0 3.9502118394 -0.333298117 3.1837669334 0 2.6967117162 0.5507031791 2.3246007861 0 5.6296792289 0.3038137859 1.4882864032 0 4.8400412263 1.7577604568 2.0907553184 0 3.6586646608 -2.7909076859 -0.9432289807 0 1.9612004333 -2.9146425128 -0.4526991648 0 2.3942276105 -2.0433870871 -1.9347385154 0 0.8484162678 -1.1649321284 1.5292874779 0 -0.3453423551 1.2341637019 2.4427948321 0 -2.6513108513 2.1715015304 2.5245767866 0 -5.1557623239 1.276350604 0.2452781026 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2889,-1.6881,-1.3239;-4.2204,-.4144,-1.2701;1.2378,.5525,-1.0891;-4.5662,1.5986,.9428;.5806,-.5692,.7594;2.8717,-.9512,-.0991;3.9534,-.0603,-.7503;3.3152,-1.2816,1.3459;4.2648,1.1977,.0719;3.6153,-.0326,2.1857;4.6748,.8456,1.5076;2.7055,-2.2553,-.9081;1.5086,-.2328,-.1825;-.7377,-.0399,.7734;-1.7012,-.4619,-.1509;-1.0952,.9073,1.7325;-2.9914,.0811,-.1194;-2.3751,1.4345,1.7806;-3.3344,1.0348,.851;3.645,.2102,-1.7624;4.8628,-.6663,-.841;4.2282,-1.8834,1.2663;2.5877,-1.9276,1.8496;3.3804,1.8453,.0942;5.0589,1.7693,-.4197;3.9502,-.3333,3.1838;2.6967,.5507,2.3246;5.6297,.3038,1.4883;4.84,1.7578,2.0908;3.6587,-2.7909,-.9432;1.9612,-2.9146,-.4527;2.3942,-2.0434,-1.9347;.8484,-1.1649,1.5293;-.3453,1.2342,2.4428;-2.6513,2.1715,2.5246;-5.1558,1.2764,.2453; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenhexamid CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 536 A 536 854 555 79 79 1745.3562785639 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438713565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.196690 0.000000 3.385256 5.546135 0.000000 5.165394 3.011472 6.237762 0.000000 3.014439 5.214635 2.259870 5.587772 0.000000 4.399283 7.208119 2.431205 7.931559 2.476264 0.000000 5.519143 8.197999 2.804486 8.843274 3.730135 1.545233 0.000000 5.337684 8.023768 3.689038 8.400889 2.886083 1.547284 2.508571 0.000000 6.412508 8.740646 3.305608 8.882943 4.143443 2.566671 1.534818 2.944830 0.000000 6.253696 8.572405 4.088857 8.434615 3.395819 2.572337 2.955457 1.534674 2.530503 0.000000 7.071311 9.403647 4.317639 9.288875 4.395948 3.010219 2.537570 2.529797 1.534066 1.534143 0.000000 4.055861 7.175525 3.173445 8.435458 3.184113 1.543643 2.529806 2.529954 3.913450 3.916585 4.396557 0.000000 3.353571 5.834104 1.229612 6.443882 1.364335 1.543082 2.515852 2.588451 3.115789 3.175950 3.747653 2.459592 0.000000 2.723751 4.055308 2.778864 4.167909 1.420636 3.823473 4.932363 4.277290 5.200819 4.576328 5.533382 4.426148 2.448754 0.000000 1.746213 2.757061 3.247559 3.694695 2.458988 4.599230 5.700426 5.298704 6.196523 5.823109 6.716672 4.817499 3.218034 1.400269 0.000000 4.014378 4.530960 3.678322 3.626234 2.436298 4.748152 5.708695 4.938857 5.618863 4.824670 5.774732 5.605401 3.427355 1.394648 2.406113 0.000000 2.734809 1.755046 4.364453 2.431336 3.735525 5.953266 6.974841 6.616403 7.344100 6.998150 7.874157 6.207679 4.511307 2.427110 1.400176 2.776269 0.000000 4.535234 4.016296 4.697434 2.351586 3.714035 6.062458 6.977827 6.320237 6.860319 6.180694 7.079726 6.830555 4.660099 2.422733 2.789537 1.385046 2.412798 0.000000 4.040857 2.717430 4.990151 1.357822 4.231874 6.585020 7.541630 7.058889 7.640798 7.156740 8.038334 7.099304 5.111694 2.811440 2.431388 2.409847 1.403201 1.394352 0.000000 5.304704 7.905547 2.522985 8.756211 4.044459 2.171036 1.092132 3.463548 2.173508 3.955643 3.486755 2.773252 2.693865 5.069596 5.624094 5.930463 6.838004 7.091826 7.498190 0.000000 6.254630 9.096775 3.832421 9.859912 4.572473 2.143824 1.096484 2.748904 2.159988 3.334457 2.799539 2.680120 3.445609 5.862021 6.603256 6.678068 7.922547 7.979521 8.541100 1.760676 0.000000 6.097984 8.942591 4.519319 9.464196 3.910102 2.138595 2.732345 1.096405 3.304769 2.155578 2.775888 2.680483 3.495712 5.319881 6.259899 6.028601 7.609296 7.407860 8.116739 3.727797 2.514962 0.000000 5.015577 7.640165 4.075433 8.027130 2.657460 2.198088 3.480129 1.095576 3.967463 2.181770 3.487706 2.779637 2.857678 3.972343 4.954234 4.649097 6.247991 5.994796 6.696581 4.328381 3.742523 1.741682 0.000000 6.024837 8.046132 2.768087 7.995654 3.756486 2.848897 2.161679 3.368722 1.096328 2.820539 2.161566 4.274886 2.810501 4.579709 5.586208 4.857455 6.614978 6.011531 6.805780 2.488115 3.062664 3.999451 4.236078 0.000000 7.284672 9.570675 4.065670 9.722642 5.187914 3.505392 2.163087 3.932720 1.095010 3.481231 2.171510 4.687665 4.082882 6.188478 7.123864 6.576364 8.230910 7.760049 8.520718 2.496539 2.479518 4.107964 4.992418 1.757085 0.000000 7.042922 9.306053 5.138013 9.015766 4.157844 3.510315 3.943487 2.163361 3.482330 1.094912 2.173558 4.689032 4.159770 5.279424 6.563144 5.394581 7.698584 6.715909 7.770411 4.985304 4.140365 2.481304 2.485648 3.823074 4.316875 0.000000 5.848836 7.854930 3.712371 7.467119 2.860446 2.856682 3.377501 2.167401 2.819960 1.096953 2.160403 4.280684 2.882930 3.814460 5.147330 3.854395 6.208703 5.176890 6.227385 4.209398 4.024184 3.064382 2.525793 2.667926 3.820534 1.758092 0.000000 7.729359 10.254205 5.098370 10.292267 5.175588 3.420728 2.820197 2.809041 2.160564 2.158073 1.098037 4.565363 4.479201 6.416565 7.550803 6.756320 8.772505 8.089512 9.016399 3.809808 2.637232 2.607220 3.789952 3.062435 2.472634 2.470056 3.059849 0.000000 7.816514 9.904818 4.953801 9.477404 5.032924 4.001034 3.487545 3.481046 2.172614 2.171261 1.095137 5.445554 4.497665 6.006491 7.262196 6.006553 8.308257 7.229022 8.299478 4.320879 3.804198 3.783183 4.325903 2.474705 2.520049 2.521705 2.470938 1.760812 0.000000 5.083265 8.236156 4.130437 9.511785 4.160420 2.171753 2.753194 2.763386 4.160178 4.171348 4.501517 1.093901 3.427168 5.462814 5.897425 6.590574 7.290407 7.853636 8.170594 3.110910 2.444233 2.455581 3.113223 4.758969 4.798975 4.812166 4.771837 4.401644 5.593844 0.000000 3.581415 6.718000 3.598559 8.057566 2.979273 2.192994 3.493499 2.781223 4.742719 4.243013 5.034505 1.093715 2.733144 4.129304 4.418122 5.359488 5.797708 6.534997 6.733604 3.783542 3.691194 3.026139 2.582092 4.997000 5.615715 4.882969 4.501443 5.252011 6.048821 1.771247 0.000000 3.750326 6.844602 2.965011 8.366156 3.566584 2.188702 2.786853 3.491614 4.246236 4.744675 5.039583 1.093474 2.670739 4.599611 4.738686 5.859303 6.067417 6.974663 7.074818 2.583173 3.030879 3.692645 3.791039 4.495656 4.892073 5.616457 4.996276 5.262566 6.052712 1.772196 1.772862 0.000000 3.603108 5.838911 3.155500 6.107339 1.009636 2.605952 4.007192 2.476320 4.402027 3.060814 4.322521 3.252502 2.057890 2.086325 3.133331 2.848366 4.360582 4.148644 4.774415 4.532923 4.688495 3.465281 1.925944 4.187086 5.489705 3.612486 2.644262 5.001937 4.979001 4.081008 2.868457 3.893673 0.000000 4.859816 5.614235 3.930026 4.494297 2.635067 4.646098 5.509161 4.575108 5.184202 4.166213 5.121284 5.719506 3.532881 2.136401 3.382666 1.083343 3.859522 2.144411 3.392356 5.886898 6.443567 5.658679 4.353308 4.446404 6.138953 4.632252 3.120125 6.121889 5.223628 6.610479 5.560271 6.116403 2.831116 0.000000 5.618124 4.852703 5.550200 2.548943 4.590523 6.865731 7.702492 6.993723 7.402472 6.651546 7.514277 7.750843 5.514853 3.408691 3.872481 2.155693 3.387639 1.083027 2.135303 7.865699 8.708709 8.084128 6.686198 6.511134 8.263097 7.091449 5.591809 8.552014 7.515300 8.744540 7.483869 7.944069 4.936647 2.490538 0.000000 5.118868 2.455609 6.571299 0.968479 6.047840 8.337883 9.260417 8.916923 9.422500 9.077974 9.920658 8.694971 6.846438 4.640153 3.887525 4.340066 2.499248 3.180314 1.934568 9.089652 10.262781 9.954147 8.532283 8.556464 10.248190 9.702806 8.155458 10.900305 10.176130 9.780044 8.288712 8.530855 6.607473 5.288762 3.502681 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4135,-2.0695,-.2965;4.3936,-1.0835,.3081;-.9973,-.4609,1.453;4.6479,1.917,.2754;-.5725,.1663,-.6761;-2.7941,-.7931,-.1508;-3.762,-.7053,1.0505;-3.3839,.0371,-1.3156;-4.0769,.7404,1.4587;-3.6896,1.4899,-.927;-4.6337,1.5501,.2808;-2.6273,-2.2644,-.5869;-1.3916,-.3296,.2957;.7662,.5729,-.4294;1.7847,-.3649,-.2198;1.087,1.93,-.4096;3.0946,.063,.0281;2.3843,2.3592,-.1834;3.4003,1.4324,.0466;-3.349,-1.2605,1.8954;-4.6913,-1.208,.7573;-4.3176,-.4547,-1.613;-2.7414,-.0051,-2.2021;-3.1639,1.2199,1.831;-4.7907,.7392,2.2891;-4.1294,2.0137,-1.782;-2.7568,2.0132,-.6835;-5.6112,1.142,-.0084;-4.8007,2.5905,.5793;-3.6013,-2.68,-.8612;-1.9645,-2.3507,-1.4527;-2.2133,-2.8698,.2241;-.9411,.3248,-1.6026;.2951,2.6521,-.5679;2.6322,3.4133,-.1663;5.2795,1.2027,.4448; 0.6685873 0.1682780 0.1469241 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= 536 RedAO= T EigKep= 1.96D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.66D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.67181698325 -1669.67181698 1 1.664202116458e+03 -7.422957405602e+03 2.343773858134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414950938 LenY= 1414642358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7971 258.46 0.0460 0.000 78 81 -0.27110 78 82 0.11508 79 80 0.62893 -1669.49552759 2 Singlet-A 4.9926 248.34 0.0044 0.000 79 81 0.35875 79 82 0.59353 3 Singlet-A 5.3555 231.51 0.0731 0.000 76 81 -0.10936 77 81 0.15169 78 80 0.30775 78 82 -0.26146 79 81 0.45275 79 82 -0.25879 4 Singlet-A 5.3976 229.70 0.0313 0.000 77 82 -0.17645 77 84 0.11694 78 81 0.33629 78 82 0.49638 79 81 0.18808 79 82 -0.16471 5 Singlet-A 5.4585 227.14 0.0038 0.000 77 80 -0.12412 77 81 0.49737 77 83 0.11335 77 84 0.30326 78 80 -0.15532 78 82 -0.17170 78 84 0.10370 79 81 -0.14435 79 82 0.10022 6 Singlet-A 5.4951 225.63 0.0197 0.000 77 80 0.66430 78 80 0.14472 79 81 -0.11271 7 Singlet-A 5.7528 215.52 0.0350 0.000 76 80 0.61960 78 80 -0.11783 78 81 -0.22546 78 82 0.11864 79 80 -0.11257 8 Singlet-A 5.8417 212.24 0.4333 0.000 76 80 0.15148 76 81 0.27200 76 82 -0.14305 77 80 -0.15864 78 80 0.50715 78 82 0.11265 79 81 -0.17144 79 84 -0.14299 9 Singlet-A 5.9255 209.24 0.0356 0.000 77 82 0.66443 78 82 0.15331 10 Singlet-A 5.9353 208.89 0.0007 0.000 76 81 0.10744 79 83 0.60630 79 85 -0.30489 79 86 -0.11120 PT20022.100S 2024-09-21T01:17:11.000 -101.57786 -101.56823 -19.17325 -19.09880 -14.34948 -10.28041 -10.26594 -10.26134 -10.25791 -10.23439 -10.19535 -10.18988 -10.18974 -10.16528 -10.15893 -10.15787 -10.15652 -10.15560 -10.15418 -9.49227 -9.48294 -7.25690 -7.24776 -7.24693 -7.24690 -7.23779 -7.23710 -1.08695 -1.05084 -0.95192 -0.91614 -0.86999 -0.85206 -0.83789 -0.77367 -0.75353 -0.74924 -0.73709 -0.67571 -0.66019 -0.63563 -0.61162 -0.60579 -0.58313 -0.57416 -0.56422 -0.53484 -0.51923 -0.48533 -0.46894 -0.46268 -0.45394 -0.45026 -0.44589 -0.44295 -0.43433 -0.42945 -0.42021 -0.41456 -0.41155 -0.39567 -0.38066 -0.37584 -0.37199 -0.36475 -0.36256 -0.35963 -0.35074 -0.34863 -0.33826 -0.33636 -0.32380 -0.31741 -0.29940 -0.29558 -0.28358 -0.26643 -0.26327 -0.24446 -0.03800 -0.02771 -0.02468 0.00255 0.00716 0.00913 0.01671 0.02010 0.02467 0.03233 0.03626 0.04075 0.04503 0.04786 0.05082 0.05685 0.06386 0.06516 0.07227 0.07382 0.07685 0.08282 0.08538 0.09182 0.09273 0.09562 0.10022 0.10455 0.10815 0.11067 0.11314 0.11594 0.12256 0.12477 0.12753 0.13110 0.13716 0.14049 0.14111 0.14631 0.15026 0.15355 0.15912 0.16353 0.16633 0.16911 0.17295 0.17687 0.17798 0.18093 0.18213 0.18626 0.18980 0.19357 0.19613 0.19831 0.20111 0.20414 0.20493 0.20687 0.21110 0.21452 0.21681 0.22098 0.22469 0.22725 0.23111 0.23405 0.23531 0.23990 0.24648 0.24754 0.24921 0.25095 0.25251 0.25594 0.26492 0.26580 0.26861 0.26967 0.27564 0.27858 0.28186 0.28761 0.28801 0.29187 0.29427 0.29793 0.30428 0.30811 0.30961 0.31602 0.32053 0.32492 0.32609 0.33288 0.33925 0.34421 0.34845 0.35368 0.35862 0.36250 0.37030 0.37795 0.38132 0.39072 0.39864 0.40687 0.41385 0.42137 0.43606 0.43950 0.44997 0.45114 0.45354 0.45902 0.46840 0.47434 0.47905 0.48691 0.49262 0.50454 0.51000 0.52762 0.53074 0.53292 0.54687 0.55119 0.55457 0.56290 0.57592 0.57718 0.58164 0.59088 0.59581 0.60328 0.60920 0.61521 0.61716 0.62061 0.63047 0.63888 0.64446 0.65011 0.65506 0.65927 0.66299 0.67008 0.67138 0.67682 0.68722 0.69081 0.69707 0.70631 0.71441 0.71809 0.71991 0.72443 0.72647 0.73365 0.74382 0.74935 0.75958 0.76159 0.76863 0.77392 0.77956 0.78392 0.79116 0.80263 0.81423 0.82500 0.83229 0.83454 0.83771 0.85075 0.85689 0.85779 0.87016 0.87679 0.87956 0.88426 0.90026 0.90703 0.91260 0.91375 0.93271 0.93926 0.94902 0.95525 0.96490 0.97293 0.98285 0.99083 0.99507 1.00807 1.02261 1.03080 1.03828 1.05033 1.05909 1.07495 1.07945 1.09832 1.10763 1.12483 1.13806 1.15423 1.17666 1.17933 1.18612 1.20245 1.21633 1.22469 1.23282 1.24508 1.24976 1.25616 1.26278 1.27960 1.29542 1.30337 1.31585 1.32892 1.33583 1.35074 1.37950 1.39214 1.40411 1.40981 1.41862 1.42953 1.43787 1.47657 1.48480 1.50935 1.51293 1.53520 1.54468 1.56315 1.56762 1.57331 1.57530 1.57881 1.58711 1.59126 1.59670 1.60605 1.60976 1.61457 1.62090 1.63540 1.64053 1.64809 1.64915 1.66115 1.67337 1.68390 1.68790 1.70214 1.70814 1.71395 1.72973 1.73956 1.74622 1.75655 1.77139 1.78287 1.78850 1.79284 1.79916 1.80430 1.82253 1.82765 1.82902 1.83571 1.84254 1.85583 1.86012 1.87309 1.87563 1.88298 1.89779 1.90748 1.92381 1.95109 1.95939 1.97005 1.97986 2.00552 2.01450 2.03500 2.04160 2.07849 2.08627 2.10189 2.10749 2.11256 2.11860 2.12888 2.15159 2.16496 2.20564 2.21465 2.22599 2.23535 2.24530 2.25171 2.27206 2.28206 2.29721 2.30209 2.31307 2.32587 2.34374 2.34826 2.35708 2.36000 2.38125 2.40016 2.41797 2.43140 2.44025 2.45686 2.46539 2.47815 2.50198 2.52001 2.53134 2.54963 2.55327 2.56608 2.56818 2.57547 2.58079 2.58790 2.60201 2.61332 2.63343 2.64770 2.65881 2.66942 2.68976 2.70031 2.70871 2.72278 2.74282 2.74764 2.75885 2.76264 2.77134 2.78215 2.78700 2.79487 2.80837 2.81422 2.81867 2.82959 2.84792 2.85960 2.87388 2.89005 2.89505 2.90505 2.93227 2.94185 2.96730 2.97921 3.00761 3.01735 3.02977 3.05357 3.06516 3.06948 3.07345 3.10956 3.11660 3.13436 3.14674 3.17568 3.17649 3.19489 3.21039 3.22443 3.26071 3.30110 3.34198 3.35580 3.37480 3.40792 3.41951 3.44345 3.45581 3.51826 3.56690 3.59618 3.67721 3.73566 3.79075 3.79961 3.81724 3.83067 3.84561 3.85199 3.87739 3.89285 3.91774 3.97132 4.02389 4.06278 4.09209 4.12061 4.13559 4.16163 4.21278 4.24512 4.29986 4.36954 4.37763 4.83097 4.86262 4.99227 5.03840 5.16280 5.31436 5.40618 5.74663 5.80255 9.77083 9.83785 23.44457 23.79738 23.85779 23.87546 23.88709 23.90364 23.95880 23.96131 23.97014 23.98316 23.98646 24.00363 24.02340 24.15820 25.80353 25.91948 26.17973 26.26455 26.58052 26.83176 35.65310 49.92089 50.04508 215.76403 215.84134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.569129 0.368589 -0.407322 -0.279903 0.054644 0.998200 -0.546933 -0.431056 -0.266757 -0.321448 -0.393468 -0.519652 -0.609964 -0.453031 -0.155108 0.200034 0.321730 -0.223618 -0.947396 0.169374 0.152314 0.167786 0.157924 0.151541 0.151634 0.153712 0.145113 0.149186 0.153649 0.169327 0.171595 0.180240 0.325651 0.175260 0.175436 0.293585 -0.00000 -1.7324 2.3406 -4.7829 5.5997 -113.7664 -125.9064 -132.5312 0.3837 7.0782 -0.1078 10.3016 -1.8384 -8.4632 0.3837 7.0782 -0.1078 50.8027 1.5215 -12.7340 -5.6008 -20.0502 6.0062 6.1065 -0.9457 -2.5881 -2.4769 -6921.7872 -1616.1833 -605.8970 -42.8840 105.3098 -20.7760 -11.2529 27.9717 2.3649 -1598.8120 -1348.8321 -394.4054 2.5278 1.3592 -11.4236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Fenhexamid CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.671817 RMSD=3.677e-09 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.2889185837 -1.6881277532 -1.3238602067 0 -4.2203998569 -0.4144096458 -1.2701238879 0 1.2377919452 0.5525355677 -1.0890843514 0 -4.5662384334 1.5986084875 0.9428193987 0 0.5806040772 -0.5692356063 0.7593603906 0 2.8716806705 -0.9511692984 -0.0991150003 0 3.9534343682 -0.0603488389 -0.750261728 0 3.3151821708 -1.2816059255 1.3459471999 0 4.2648144585 1.1977202202 0.0719135325 0 3.6152834212 -0.0325851103 2.185655001 0 4.6748223673 0.8456246481 1.5076296287 0 2.7055193312 -2.2552738251 -0.9081487532 0 1.5085542243 -0.232816664 -0.1825215618 0 -0.7376615651 -0.0399098412 0.7733547942 0 -1.7011587277 -0.4619150285 -0.1509491423 0 -1.0952000028 0.907325285 1.7324981514 0 -2.9913767974 0.0810720706 -0.1193900658 0 -2.3750867794 1.4345134082 1.780603786 0 -3.3344136468 1.0348190536 0.8510051123 0 3.6450443963 0.2101757169 -1.7624197339 0 4.8627578158 -0.6662926769 -0.8410310763 0 4.2281727397 -1.8834449058 1.2663073148 0 2.5876595818 -1.9276238763 1.8495920154 0 3.3804317948 1.8452567472 0.0942455258 0 5.0589406248 1.7692843363 -0.4197419074 0 3.9502118394 -0.333298117 3.1837669334 0 2.6967117162 0.5507031791 2.3246007861 0 5.6296792289 0.3038137859 1.4882864032 0 4.8400412263 1.7577604568 2.0907553184 0 3.6586646608 -2.7909076859 -0.9432289807 0 1.9612004333 -2.9146425128 -0.4526991648 0 2.3942276105 -2.0433870871 -1.9347385154 0 0.8484162678 -1.1649321284 1.5292874779 0 -0.3453423551 1.2341637019 2.4427948321 0 -2.6513108513 2.1715015304 2.5245767866 0 -5.1557623239 1.276350604 0.2452781026 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2889,-1.6881,-1.3239;-4.2204,-.4144,-1.2701;1.2378,.5525,-1.0891;-4.5662,1.5986,.9428;.5806,-.5692,.7594;2.8717,-.9512,-.0991;3.9534,-.0603,-.7503;3.3152,-1.2816,1.3459;4.2648,1.1977,.0719;3.6153,-.0326,2.1857;4.6748,.8456,1.5076;2.7055,-2.2553,-.9081;1.5086,-.2328,-.1825;-.7377,-.0399,.7734;-1.7012,-.4619,-.1509;-1.0952,.9073,1.7325;-2.9914,.0811,-.1194;-2.3751,1.4345,1.7806;-3.3344,1.0348,.851;3.645,.2102,-1.7624;4.8628,-.6663,-.841;4.2282,-1.8834,1.2663;2.5877,-1.9276,1.8496;3.3804,1.8453,.0942;5.0589,1.7693,-.4197;3.9502,-.3333,3.1838;2.6967,.5507,2.3246;5.6297,.3038,1.4883;4.84,1.7578,2.0908;3.6587,-2.7909,-.9432;1.9612,-2.9146,-.4527;2.3942,-2.0434,-1.9347;.8484,-1.1649,1.5293;-.3453,1.2342,2.4428;-2.6513,2.1715,2.5246;-5.1558,1.2764,.2453; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenhexamid CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1024 A 910 A 910 1323 1024 79 79 1745.3562785639 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438713565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.196690 0.000000 3.385256 5.546135 0.000000 5.165394 3.011472 6.237762 0.000000 3.014439 5.214635 2.259870 5.587772 0.000000 4.399283 7.208119 2.431205 7.931559 2.476264 0.000000 5.519143 8.197999 2.804486 8.843274 3.730135 1.545233 0.000000 5.337684 8.023768 3.689038 8.400889 2.886083 1.547284 2.508571 0.000000 6.412508 8.740646 3.305608 8.882943 4.143443 2.566671 1.534818 2.944830 0.000000 6.253696 8.572405 4.088857 8.434615 3.395819 2.572337 2.955457 1.534674 2.530503 0.000000 7.071311 9.403647 4.317639 9.288875 4.395948 3.010219 2.537570 2.529797 1.534066 1.534143 0.000000 4.055861 7.175525 3.173445 8.435458 3.184113 1.543643 2.529806 2.529954 3.913450 3.916585 4.396557 0.000000 3.353571 5.834104 1.229612 6.443882 1.364335 1.543082 2.515852 2.588451 3.115789 3.175950 3.747653 2.459592 0.000000 2.723751 4.055308 2.778864 4.167909 1.420636 3.823473 4.932363 4.277290 5.200819 4.576328 5.533382 4.426148 2.448754 0.000000 1.746213 2.757061 3.247559 3.694695 2.458988 4.599230 5.700426 5.298704 6.196523 5.823109 6.716672 4.817499 3.218034 1.400269 0.000000 4.014378 4.530960 3.678322 3.626234 2.436298 4.748152 5.708695 4.938857 5.618863 4.824670 5.774732 5.605401 3.427355 1.394648 2.406113 0.000000 2.734809 1.755046 4.364453 2.431336 3.735525 5.953266 6.974841 6.616403 7.344100 6.998150 7.874157 6.207679 4.511307 2.427110 1.400176 2.776269 0.000000 4.535234 4.016296 4.697434 2.351586 3.714035 6.062458 6.977827 6.320237 6.860319 6.180694 7.079726 6.830555 4.660099 2.422733 2.789537 1.385046 2.412798 0.000000 4.040857 2.717430 4.990151 1.357822 4.231874 6.585020 7.541630 7.058889 7.640798 7.156740 8.038334 7.099304 5.111694 2.811440 2.431388 2.409847 1.403201 1.394352 0.000000 5.304704 7.905547 2.522985 8.756211 4.044459 2.171036 1.092132 3.463548 2.173508 3.955643 3.486755 2.773252 2.693865 5.069596 5.624094 5.930463 6.838004 7.091826 7.498190 0.000000 6.254630 9.096775 3.832421 9.859912 4.572473 2.143824 1.096484 2.748904 2.159988 3.334457 2.799539 2.680120 3.445609 5.862021 6.603256 6.678068 7.922547 7.979521 8.541100 1.760676 0.000000 6.097984 8.942591 4.519319 9.464196 3.910102 2.138595 2.732345 1.096405 3.304769 2.155578 2.775888 2.680483 3.495712 5.319881 6.259899 6.028601 7.609296 7.407860 8.116739 3.727797 2.514962 0.000000 5.015577 7.640165 4.075433 8.027130 2.657460 2.198088 3.480129 1.095576 3.967463 2.181770 3.487706 2.779637 2.857678 3.972343 4.954234 4.649097 6.247991 5.994796 6.696581 4.328381 3.742523 1.741682 0.000000 6.024837 8.046132 2.768087 7.995654 3.756486 2.848897 2.161679 3.368722 1.096328 2.820539 2.161566 4.274886 2.810501 4.579709 5.586208 4.857455 6.614978 6.011531 6.805780 2.488115 3.062664 3.999451 4.236078 0.000000 7.284672 9.570675 4.065670 9.722642 5.187914 3.505392 2.163087 3.932720 1.095010 3.481231 2.171510 4.687665 4.082882 6.188478 7.123864 6.576364 8.230910 7.760049 8.520718 2.496539 2.479518 4.107964 4.992418 1.757085 0.000000 7.042922 9.306053 5.138013 9.015766 4.157844 3.510315 3.943487 2.163361 3.482330 1.094912 2.173558 4.689032 4.159770 5.279424 6.563144 5.394581 7.698584 6.715909 7.770411 4.985304 4.140365 2.481304 2.485648 3.823074 4.316875 0.000000 5.848836 7.854930 3.712371 7.467119 2.860446 2.856682 3.377501 2.167401 2.819960 1.096953 2.160403 4.280684 2.882930 3.814460 5.147330 3.854395 6.208703 5.176890 6.227385 4.209398 4.024184 3.064382 2.525793 2.667926 3.820534 1.758092 0.000000 7.729359 10.254205 5.098370 10.292267 5.175588 3.420728 2.820197 2.809041 2.160564 2.158073 1.098037 4.565363 4.479201 6.416565 7.550803 6.756320 8.772505 8.089512 9.016399 3.809808 2.637232 2.607220 3.789952 3.062435 2.472634 2.470056 3.059849 0.000000 7.816514 9.904818 4.953801 9.477404 5.032924 4.001034 3.487545 3.481046 2.172614 2.171261 1.095137 5.445554 4.497665 6.006491 7.262196 6.006553 8.308257 7.229022 8.299478 4.320879 3.804198 3.783183 4.325903 2.474705 2.520049 2.521705 2.470938 1.760812 0.000000 5.083265 8.236156 4.130437 9.511785 4.160420 2.171753 2.753194 2.763386 4.160178 4.171348 4.501517 1.093901 3.427168 5.462814 5.897425 6.590574 7.290407 7.853636 8.170594 3.110910 2.444233 2.455581 3.113223 4.758969 4.798975 4.812166 4.771837 4.401644 5.593844 0.000000 3.581415 6.718000 3.598559 8.057566 2.979273 2.192994 3.493499 2.781223 4.742719 4.243013 5.034505 1.093715 2.733144 4.129304 4.418122 5.359488 5.797708 6.534997 6.733604 3.783542 3.691194 3.026139 2.582092 4.997000 5.615715 4.882969 4.501443 5.252011 6.048821 1.771247 0.000000 3.750326 6.844602 2.965011 8.366156 3.566584 2.188702 2.786853 3.491614 4.246236 4.744675 5.039583 1.093474 2.670739 4.599611 4.738686 5.859303 6.067417 6.974663 7.074818 2.583173 3.030879 3.692645 3.791039 4.495656 4.892073 5.616457 4.996276 5.262566 6.052712 1.772196 1.772862 0.000000 3.603108 5.838911 3.155500 6.107339 1.009636 2.605952 4.007192 2.476320 4.402027 3.060814 4.322521 3.252502 2.057890 2.086325 3.133331 2.848366 4.360582 4.148644 4.774415 4.532923 4.688495 3.465281 1.925944 4.187086 5.489705 3.612486 2.644262 5.001937 4.979001 4.081008 2.868457 3.893673 0.000000 4.859816 5.614235 3.930026 4.494297 2.635067 4.646098 5.509161 4.575108 5.184202 4.166213 5.121284 5.719506 3.532881 2.136401 3.382666 1.083343 3.859522 2.144411 3.392356 5.886898 6.443567 5.658679 4.353308 4.446404 6.138953 4.632252 3.120125 6.121889 5.223628 6.610479 5.560271 6.116403 2.831116 0.000000 5.618124 4.852703 5.550200 2.548943 4.590523 6.865731 7.702492 6.993723 7.402472 6.651546 7.514277 7.750843 5.514853 3.408691 3.872481 2.155693 3.387639 1.083027 2.135303 7.865699 8.708709 8.084128 6.686198 6.511134 8.263097 7.091449 5.591809 8.552014 7.515300 8.744540 7.483869 7.944069 4.936647 2.490538 0.000000 5.118868 2.455609 6.571299 0.968479 6.047840 8.337883 9.260417 8.916923 9.422500 9.077974 9.920658 8.694971 6.846438 4.640153 3.887525 4.340066 2.499248 3.180314 1.934568 9.089652 10.262781 9.954147 8.532283 8.556464 10.248190 9.702806 8.155458 10.900305 10.176130 9.780044 8.288712 8.530855 6.607473 5.288762 3.502681 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4135,-2.0695,-.2965;4.3936,-1.0835,.3081;-.9973,-.4609,1.453;4.6479,1.917,.2754;-.5725,.1663,-.6761;-2.7941,-.7931,-.1508;-3.762,-.7053,1.0505;-3.3839,.0371,-1.3156;-4.0769,.7404,1.4587;-3.6896,1.4899,-.927;-4.6337,1.5501,.2808;-2.6273,-2.2644,-.5869;-1.3916,-.3296,.2957;.7662,.5729,-.4294;1.7847,-.3649,-.2198;1.087,1.93,-.4096;3.0946,.063,.0281;2.3843,2.3592,-.1834;3.4003,1.4324,.0466;-3.349,-1.2605,1.8954;-4.6913,-1.208,.7573;-4.3176,-.4547,-1.613;-2.7414,-.0051,-2.2021;-3.1639,1.2199,1.831;-4.7907,.7392,2.2891;-4.1294,2.0137,-1.782;-2.7568,2.0132,-.6835;-5.6112,1.142,-.0084;-4.8007,2.5905,.5793;-3.6013,-2.68,-.8612;-1.9645,-2.3507,-1.4527;-2.2133,-2.8698,.2241;-.9411,.3248,-1.6026;.2951,2.6521,-.5679;2.6322,3.4133,-.1663;5.2795,1.2027,.4448; 0.6685873 0.1682780 0.1469241 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= 910 RedAO= T EigKep= 1.49D-06 NBF= 910 NBsUse= 907 1.00D-06 EigRej= 7.85D-07 NBFU= 907 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= 1007 1006 1006 1006 1007 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.67626954687 -1669.73094392059 -0.054674373718 -1669.73070810986 0.000235810730 -1669.73134384092 -0.000635731059 -1669.73137370522 -0.000029864304 -1669.73137644331 -0.000002738082 -1669.73137672520 -0.000000281891 -1669.73137674884 -0.000000023639 -1669.73137675481 -0.000000005974 -1669.73137675503 -0.000000000219 -1669.73137675509 -0.000000000062 -1669.73137675497 0.000000000126 -1669.73137675 12 1.663975293803e+03 -7.423127069673e+03 2.344110785088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413462822 LenY= 1412413222 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. PT20637.200S 2024-09-21T02:29:57.000 -101.57508 -101.56577 -19.17219 -19.09752 -14.34770 -10.27740 -10.26307 -10.25844 -10.25492 -10.23170 -10.19332 -10.18838 -10.18775 -10.16403 -10.15782 -10.15665 -10.15537 -10.15465 -10.15316 -9.48952 -9.48057 -7.25343 -7.24464 -7.24462 -7.24448 -7.23584 -7.23514 -1.08310 -1.04701 -0.94883 -0.91218 -0.86611 -0.84923 -0.83652 -0.77242 -0.75121 -0.74659 -0.73620 -0.67503 -0.65761 -0.63308 -0.61032 -0.60439 -0.58105 -0.57184 -0.56270 -0.53282 -0.51671 -0.48429 -0.46632 -0.46178 -0.45117 -0.44927 -0.44486 -0.44169 -0.43343 -0.42857 -0.41850 -0.41386 -0.41074 -0.39481 -0.37877 -0.37526 -0.37135 -0.36389 -0.36166 -0.35860 -0.34998 -0.34704 -0.33778 -0.33572 -0.32230 -0.31721 -0.29891 -0.29511 -0.28276 -0.26565 -0.26210 -0.24328 -0.03890 -0.02768 -0.02489 0.00123 0.00748 0.00826 0.01523 0.01886 0.02320 0.03002 0.03438 0.03961 0.04352 0.04634 0.04898 0.05578 0.06177 0.06334 0.07057 0.07182 0.07508 0.08074 0.08296 0.09014 0.09041 0.09361 0.09763 0.10159 0.10551 0.10747 0.11065 0.11330 0.11968 0.12210 0.12391 0.12856 0.13463 0.13722 0.13749 0.14395 0.14660 0.14998 0.15429 0.15860 0.16265 0.16556 0.16919 0.17201 0.17350 0.17552 0.17871 0.18267 0.18552 0.18780 0.18944 0.19188 0.19505 0.19745 0.19779 0.19961 0.20214 0.20545 0.20661 0.21269 0.21436 0.21992 0.22491 0.22604 0.22794 0.23235 0.23395 0.23848 0.23957 0.24144 0.24379 0.24653 0.25434 0.25481 0.25650 0.26231 0.26241 0.26684 0.26754 0.27017 0.27878 0.27907 0.28231 0.28303 0.28866 0.29023 0.29396 0.29600 0.30500 0.30652 0.30822 0.31540 0.31735 0.31878 0.32280 0.32734 0.33423 0.34013 0.34137 0.34505 0.35000 0.35264 0.35687 0.35923 0.36920 0.37361 0.37627 0.37990 0.38461 0.38936 0.39538 0.39781 0.39994 0.40376 0.40690 0.41127 0.41194 0.41617 0.41796 0.41901 0.42715 0.43224 0.44000 0.44395 0.44805 0.45095 0.45781 0.46388 0.46589 0.46971 0.47568 0.48267 0.48764 0.49599 0.49810 0.50423 0.50910 0.51068 0.51492 0.51657 0.52696 0.53135 0.53591 0.53851 0.53903 0.54508 0.55215 0.55375 0.56087 0.56284 0.56789 0.56858 0.57026 0.57655 0.57729 0.58231 0.58634 0.59223 0.59474 0.59856 0.60064 0.61295 0.61562 0.61719 0.62064 0.62372 0.62687 0.63038 0.63453 0.63981 0.64468 0.65057 0.65435 0.65614 0.66159 0.66920 0.67486 0.68070 0.68267 0.68275 0.69327 0.69781 0.70463 0.70673 0.71140 0.71451 0.72040 0.72596 0.72970 0.73795 0.74382 0.74793 0.74862 0.75197 0.75589 0.76042 0.76931 0.77925 0.78250 0.78696 0.79299 0.80479 0.82001 0.82058 0.82857 0.83516 0.84164 0.84464 0.86803 0.87003 0.87323 0.87799 0.88351 0.88763 0.89337 0.89886 0.90668 0.91267 0.92343 0.93004 0.93383 0.93880 0.94403 0.95310 0.95909 0.96366 0.97086 0.97666 0.98529 0.99479 1.00511 1.00870 1.01562 1.01631 1.03632 1.04058 1.04996 1.05084 1.05602 1.06398 1.07180 1.07502 1.08006 1.09138 1.09411 1.09590 1.10476 1.11041 1.11566 1.12059 1.12414 1.12998 1.13277 1.14228 1.14684 1.15318 1.15548 1.16393 1.16629 1.17304 1.17673 1.17797 1.18322 1.18408 1.19516 1.19896 1.20526 1.21758 1.21803 1.21976 1.22625 1.23010 1.23472 1.24226 1.24540 1.25725 1.26104 1.26823 1.27127 1.28168 1.28456 1.29130 1.29412 1.29761 1.30230 1.31096 1.31306 1.31689 1.32346 1.32890 1.33287 1.33931 1.34103 1.34265 1.34788 1.36057 1.36443 1.36607 1.37093 1.37753 1.38013 1.39105 1.39410 1.40547 1.41206 1.41534 1.41973 1.42609 1.43095 1.43538 1.44059 1.44793 1.45075 1.45490 1.46445 1.47014 1.47598 1.48045 1.48175 1.49210 1.49881 1.50819 1.51108 1.51845 1.52775 1.53263 1.53852 1.54012 1.54935 1.55039 1.55694 1.56032 1.56554 1.56889 1.57918 1.58334 1.58754 1.59007 1.60131 1.60620 1.61505 1.62416 1.62478 1.63296 1.64619 1.65235 1.65855 1.66291 1.66704 1.67638 1.69001 1.69565 1.71226 1.72882 1.73903 1.75021 1.75552 1.76092 1.77206 1.78146 1.79113 1.80718 1.81415 1.82345 1.82695 1.84498 1.85039 1.86052 1.86570 1.88545 1.89700 1.90685 1.92098 1.93277 1.94620 1.95498 1.96560 1.97383 1.98058 1.98712 1.99096 2.00262 2.01186 2.02068 2.03156 2.04294 2.05034 2.05119 2.06342 2.07154 2.07474 2.08437 2.09227 2.10551 2.11090 2.11558 2.13752 2.14496 2.14854 2.16344 2.16917 2.17081 2.17736 2.18552 2.18843 2.20692 2.21624 2.22175 2.23565 2.23793 2.24199 2.25687 2.26268 2.28236 2.28701 2.29299 2.29702 2.30888 2.32804 2.33258 2.34711 2.35499 2.36599 2.36768 2.37741 2.38780 2.39791 2.41794 2.42767 2.43559 2.45429 2.47182 2.50234 2.51640 2.52412 2.52634 2.55235 2.55525 2.57715 2.59232 2.61311 2.62191 2.63204 2.65053 2.67115 2.69569 2.71236 2.72725 2.73785 2.76770 2.77491 2.78349 2.78435 2.79842 2.80375 2.81025 2.81963 2.82523 2.84451 2.85318 2.85912 2.86948 2.87102 2.87563 2.88817 2.89789 2.90095 2.91606 2.91805 2.92862 2.93476 2.94141 2.94643 2.96024 2.96947 2.97818 2.98420 2.98746 3.00378 3.02243 3.02962 3.04996 3.05633 3.06260 3.07256 3.08249 3.08846 3.10405 3.11340 3.11956 3.13102 3.13653 3.14823 3.15800 3.16917 3.17716 3.18326 3.19355 3.19883 3.21127 3.22294 3.23177 3.23315 3.23758 3.25140 3.25821 3.27532 3.27660 3.29164 3.29324 3.30231 3.30740 3.31129 3.31657 3.32364 3.33851 3.34318 3.35822 3.36725 3.37208 3.37935 3.39744 3.40074 3.41756 3.42398 3.43027 3.43703 3.44497 3.44655 3.46127 3.47823 3.48607 3.49342 3.50738 3.51313 3.52124 3.53751 3.54750 3.55257 3.56822 3.57794 3.59227 3.60908 3.61228 3.62262 3.62706 3.64982 3.67896 3.68325 3.69997 3.71419 3.71986 3.73531 3.75204 3.76395 3.77278 3.79114 3.79393 3.80504 3.82320 3.83295 3.84862 3.85420 3.86837 3.87453 3.89489 3.91060 3.92622 3.93284 3.94313 3.95773 3.95861 3.97304 3.99348 4.01739 4.02483 4.03270 4.04913 4.05786 4.06299 4.07362 4.08820 4.09726 4.12428 4.12594 4.13092 4.15535 4.16863 4.19467 4.20330 4.21701 4.23473 4.25094 4.27880 4.29283 4.31482 4.31691 4.33116 4.34185 4.35711 4.35777 4.36174 4.36657 4.37334 4.38752 4.38877 4.40112 4.41112 4.42074 4.42325 4.43399 4.45356 4.45928 4.47033 4.48996 4.50533 4.51510 4.53301 4.54633 4.54892 4.55360 4.56127 4.59078 4.60586 4.62175 4.62767 4.63348 4.64660 4.65022 4.66407 4.67690 4.69157 4.70611 4.71500 4.73497 4.74828 4.76320 4.77730 4.78757 4.79532 4.79921 4.80638 4.81790 4.82726 4.84146 4.85350 4.88199 4.89740 4.90613 4.91907 4.94060 4.98031 5.00481 5.03361 5.06720 5.08649 5.12034 5.14126 5.17276 5.18014 5.19374 5.20508 5.21303 5.22497 5.23449 5.24588 5.25897 5.28248 5.29538 5.30092 5.35111 5.37888 5.40058 5.47529 5.47588 5.51225 5.51399 5.55536 5.56877 5.56968 5.58185 5.58674 5.59880 5.60822 5.64115 5.64369 5.65634 5.68341 5.73628 5.78583 5.82586 5.82878 5.85339 5.86098 5.87684 5.90011 5.91065 5.91840 5.94288 5.94370 5.95058 6.00491 6.05144 6.24967 6.32458 6.37696 6.40608 6.56448 6.73197 6.76273 6.97669 7.06684 7.09617 7.11228 7.14547 7.17244 7.18620 7.20331 7.22203 7.27151 7.28563 7.29425 7.30587 7.31071 7.33545 7.33920 7.35358 7.37315 7.37836 7.38818 7.39486 7.41032 7.44108 7.45929 7.46952 7.48714 7.51265 7.53835 7.56750 7.58741 7.60083 7.62225 7.64028 7.65704 7.66418 7.70189 7.75060 7.77810 7.78745 7.80887 7.84072 7.84324 7.85048 7.85130 7.90358 7.90872 7.91520 7.96729 7.97938 8.05370 8.06544 8.08346 8.09071 8.13482 8.17439 8.24242 8.24897 8.27951 8.29614 8.32013 8.39123 8.41424 8.47063 8.47887 8.49174 8.60041 8.61606 8.70016 8.81384 8.83933 8.99148 9.34999 10.00696 10.20558 10.42385 10.71821 10.89076 11.21650 11.38896 14.37530 14.47196 14.47489 14.49316 14.51995 14.69820 14.86311 14.89507 15.09182 15.11792 23.93675 24.26324 24.38957 24.46544 24.48622 24.53452 24.54193 24.55033 24.87602 24.94789 25.14562 25.33010 25.35106 25.75679 25.96040 26.31433 27.00477 27.16881 28.18627 28.77203 36.17923 50.19343 50.48840 216.02086 216.24106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.262746 -0.299318 -0.841927 -0.722408 -0.614520 -0.231826 -0.049683 -0.236979 -0.209146 -0.202845 -0.459400 -0.295609 0.513825 -0.008721 0.410015 0.295215 1.058016 -0.309422 -0.411967 0.141864 0.139234 0.141552 0.147010 0.165007 0.126329 0.124333 0.174038 0.162256 0.132399 0.169424 0.162296 0.175682 0.272918 0.165004 0.161717 0.318382 -0.00000 -1.7218 2.3822 -4.7400 5.5773 -113.7982 -125.4311 -131.9988 0.7462 6.9651 -0.0933 9.9445 -1.6884 -8.2561 0.7462 6.9651 -0.0933 50.0912 2.1134 -12.6481 -3.2309 -17.8420 5.4955 6.9067 -0.9787 -2.2644 -2.2881 -6922.0679 -1615.7995 -604.1432 -31.2314 102.4981 -16.5554 -10.8778 27.7385 2.2341 -1587.0680 -1345.4079 -393.1454 2.8814 1.6875 -11.0071 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Fenhexamid CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.7313768 RMSD=2.974e-09 Dipole=0.4563817,-0.7786533,2.0000844 Quadrupole=6.2348948,-3.486648,-2.7482468,-4.9765384,4.0932936,1.8095479 PG=C01 [X(C14H17Cl2N1O2)] 0 -1.2889185837 -1.6881277532 -1.3238602067 0 -4.2203998569 -0.4144096458 -1.2701238879 0 1.2377919452 0.5525355677 -1.0890843514 0 -4.5662384334 1.5986084875 0.9428193987 0 0.5806040772 -0.5692356063 0.7593603906 0 2.8716806705 -0.9511692984 -0.0991150003 0 3.9534343682 -0.0603488389 -0.750261728 0 3.3151821708 -1.2816059255 1.3459471999 0 4.2648144585 1.1977202202 0.0719135325 0 3.6152834212 -0.0325851103 2.185655001 0 4.6748223673 0.8456246481 1.5076296287 0 2.7055193312 -2.2552738251 -0.9081487532 0 1.5085542243 -0.232816664 -0.1825215618 0 -0.7376615651 -0.0399098412 0.7733547942 0 -1.7011587277 -0.4619150285 -0.1509491423 0 -1.0952000028 0.907325285 1.7324981514 0 -2.9913767974 0.0810720706 -0.1193900658 0 -2.3750867794 1.4345134082 1.780603786 0 -3.3344136468 1.0348190536 0.8510051123 0 3.6450443963 0.2101757169 -1.7624197339 0 4.8627578158 -0.6662926769 -0.8410310763 0 4.2281727397 -1.8834449058 1.2663073148 0 2.5876595818 -1.9276238763 1.8495920154 0 3.3804317948 1.8452567472 0.0942455258 0 5.0589406248 1.7692843363 -0.4197419074 0 3.9502118394 -0.333298117 3.1837669334 0 2.6967117162 0.5507031791 2.3246007861 0 5.6296792289 0.3038137859 1.4882864032 0 4.8400412263 1.7577604568 2.0907553184 0 3.6586646608 -2.7909076859 -0.9432289807 0 1.9612004333 -2.9146425128 -0.4526991648 0 2.3942276105 -2.0433870871 -1.9347385154 0 0.8484162678 -1.1649321284 1.5292874779 0 -0.3453423551 1.2341637019 2.4427948321 0 -2.6513108513 2.1715015304 2.5245767866 0 -5.1557623239 1.276350604 0.2452781026