Gaussian 16 GINC-CIBELES19 ALCAMI Optimization Fenhexamid CONF8 octanol EM64L-G16RevC.01 17-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:-.6669,-1.0164,1.3745;-3.7753,-.9134,1.2313;.9077,-.9909,-1.4534;-4.8001,1.2798,-.5258;.7404,.9688,-.3745;2.9807,.1391,-.9475;3.5261,.9106,.264;3.6559,-1.2386,-.9776;3.3436,.1634,1.5796;3.4911,-2.0151,.325;3.9933,-1.2141,1.5207;3.304,.906,-2.2363;1.4599,-.0365,-.9353;-.6642,1.0077,-.4076;-1.4315,.1296,.3525;-1.3202,1.9581,-1.18;-2.8214,.1921,.3126;-2.6969,2.0455,-1.2007;-3.4696,1.1581,-.4588;3.1087,1.9203,.3269;4.5964,1.0627,.0882;4.7237,-1.0739,-1.1586;3.2919,-1.825,-1.823;2.2783,.0591,1.8089;3.7752,.7499,2.3947;4.0329,-2.9616,.2529;2.4399,-2.2794,.476;5.0799,-1.0953,1.4458;3.8052,-1.7606,2.4483;2.9522,.372,-3.1208;2.8517,1.8997,-2.2409;4.3836,1.0337,-2.3329;1.214,1.8008,-.0603;-.732,2.6442,-1.7755;-3.1891,2.797,-1.8042;-5.2561,.6403,.0368; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488614/Gau-1147199.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488614/" 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 CONF8 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 1.7153 1.725 1.2183 1.3377 0.9662 1.3575 1.4055 1.0076 1.5363 1.5347 1.5342 1.5309 1.5239 1.0944 1.0952 1.5254 1.0954 1.0913 1.5241 1.0947 1.093 1.5243 1.0929 1.0943 1.0956 1.0929 1.0914 1.0919 1.0914 1.392 1.3893 1.3919 1.3797 1.0823 1.3959 1.3911 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 18 112.3312 122.7165 119.4179 117.0119 108.0642 109.6703 113.8303 109.8448 109.5285 105.8666 113.0793 111.9115 106.8624 110.9236 108.8874 104.7029 113.1186 107.2874 110.5371 108.8424 110.6067 106.1375 111.0224 110.1243 109.4759 109.6842 110.2101 106.2106 111.5158 109.3241 110.1574 110.0873 109.5764 106.0324 111.3948 109.1111 110.2276 109.2756 110.2629 106.4324 111.6089 111.7894 109.9605 107.9604 107.7211 107.6276 121.0327 122.4644 116.4145 121.3689 120.2563 118.3513 120.0708 119.4855 120.4292 121.5221 118.8834 119.5944 120.537 118.7535 120.7058 120.3912 120.4111 119.1929 123.5387 117.8881 118.5732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1.5115 -178.4867 -3.005 173.6575 -172.1044 4.5582 71.2642 -110.5261 -119.3907 58.819 -55.7635 178.0928 64.0275 -175.4856 58.3707 -55.6946 66.1363 -60.0074 -174.0727 55.0297 -65.0132 179.6816 174.6417 54.5988 -60.7064 -69.4836 170.4735 55.1683 178.5407 -60.426 59.0567 59.914 -179.0527 -59.57 -58.2525 62.7808 -177.7365 -150.657 32.7325 -29.5707 153.8188 88.8062 -87.8043 56.5312 -65.1466 178.4333 -176.7997 61.5226 -54.8976 -62.0915 176.2308 59.8106 -55.3701 -177.3392 66.5257 63.7798 -58.1893 -174.3244 -179.9842 58.0467 -58.0884 -53.9937 66.7355 -176.73 67.941 -171.3298 -54.7953 -175.4666 -54.7374 61.7971 53.5382 -67.0944 176.2543 175.0656 54.4329 -62.2184 -68.6927 170.6747 54.0234 0.9008 179.5082 -177.342 1.2654 -178.0399 1.8289 0.2231 -179.908 -2.4986 176.8026 178.8859 -1.8129 -1.1886 179.616 178.9434 -0.252 0.1537 -179.8481 -179.1597 0.8385 -179.3569 0.6448 -0.1518 179.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1775.1495074594 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= 1.42D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.71D-07 NBFU= 534 Berny optimization. local minimum Step number 47 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00296 0.00408 0.00585 0.00616 0.00637 0.00838 0.00910 0.01610 0.01884 0.01943 0.02145 0.02184 0.02253 0.02261 0.02271 0.02308 0.02439 0.02581 0.03582 0.03782 0.04033 0.04206 0.04406 0.04819 0.04824 0.04924 0.05127 0.05366 0.05534 0.05624 0.05802 0.06334 0.06739 0.07174 0.08124 0.08161 0.08255 0.08358 0.08398 0.08552 0.08866 0.12024 0.12215 0.14197 0.15338 0.15498 0.15807 0.15972 0.16022 0.16096 0.16355 0.16566 0.17489 0.20822 0.21312 0.22636 0.23861 0.24513 0.24961 0.24994 0.26178 0.26824 0.27564 0.27832 0.27985 0.28399 0.29482 0.29666 0.30156 0.30823 0.31890 0.33429 0.33880 0.33994 0.34193 0.34230 0.34246 0.34407 0.34472 0.34477 0.34519 0.34665 0.34700 0.34736 0.34942 0.35278 0.35723 0.35775 0.38262 0.43232 0.44109 0.45505 0.46596 0.48024 0.48313 0.51255 0.52110 0.54298 0.55610 0.57680 0.95234 -8.21176650e-10 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 3.30000 3.31655 2.32325 2.56557 1.83015 2.57888 2.68612 1.90842 2.92534 2.91906 2.91762 2.91729 2.89851 2.06935 2.07240 2.90108 2.07219 2.06445 2.89942 2.07141 2.06921 2.89900 2.06954 2.07012 2.07518 2.06961 2.06712 2.06762 2.06699 2.64487 2.63510 2.64570 2.61741 2.04745 2.65160 2.63484 2.04659 1.94407 2.14142 2.08436 2.04843 1.89238 1.91810 1.97665 1.91911 1.90883 1.84840 1.97077 1.94470 1.86388 1.93421 1.90306 1.84071 1.97270 1.87030 1.91453 1.90583 1.92804 1.86865 1.93847 1.91179 1.91300 1.91019 1.92617 1.86265 1.94824 1.91049 1.90774 1.92373 1.90963 1.86194 1.94059 1.90287 1.92353 1.90688 1.92401 1.86419 1.93883 1.94371 1.91551 1.89031 1.88793 1.88586 2.11206 2.13972 2.02989 2.11513 2.09356 2.07449 2.08457 2.10126 2.09730 2.11662 2.06915 2.09737 2.11979 2.06425 2.09911 2.09813 2.11640 2.06856 2.15336 2.04924 2.08057 -0.05087 3.09416 -0.06132 3.02261 -3.05550 0.02843 1.37442 -1.77138 -1.91173 1.22566 -0.96624 3.12687 1.12526 -3.06432 1.02879 -0.97282 1.15564 -1.03443 -3.03604 0.95189 -1.14848 3.11191 3.04934 0.94897 -1.07382 -1.21113 2.97169 0.94889 -3.14031 -1.03160 1.05589 1.06108 -3.11339 -1.02590 -0.99939 1.10932 -3.08637 -2.50546 0.69480 -0.39283 2.80742 1.67447 -1.40846 0.98690 -1.12519 3.11987 -3.10056 1.07053 -0.96759 -1.08193 3.08917 1.05104 -0.96386 -3.09853 1.15114 1.11611 -1.01857 -3.05208 -3.11643 1.03208 -1.00144 -0.95096 1.15247 -3.08986 1.16206 -3.01768 -0.97683 -3.07626 -0.97283 1.06803 0.94137 -1.15970 3.07999 3.06843 0.96735 -1.07614 -1.17253 3.00958 0.96608 0.01906 -3.13375 -3.11837 0.01201 3.14148 0.01049 -0.00423 -3.13521 -0.00725 3.12483 -3.13752 -0.00543 -0.01031 -3.13666 3.12051 -0.00585 -0.01473 3.12337 3.13607 -0.00901 -3.12806 0.01682 -0.00129 -3.13960 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00351 0.00237 0.00112 -0.00002 -0.00545 -0.00532 -0.00304 -0.00290 -0.00103 -0.00128 0.00013 -0.00012 0.00344 0.00311 0.00331 0.00298 -0.00134 -0.00103 -0.00110 -0.00079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00002 -0.00017 -0.00006 -0.00014 -0.00006 -0.00005 -0.00003 0.00005 -0.00011 -0.00005 0.00002 0.00001 -0.00007 0.00000 -0.00030 -0.00007 -0.00000 0.00026 0.00020 -0.00163 -0.00186 0.00004 0.00006 -0.00056 -0.00014 -0.00021 0.00081 0.00001 -0.00006 -0.00009 -0.00011 -0.00008 0.00035 0.00031 -0.00002 0.00016 -0.00024 -0.00021 -0.00000 -0.00014 -0.00006 0.00002 0.00027 -0.00002 -0.00007 0.00027 -0.00021 -0.00006 -0.00008 0.00013 -0.00007 0.00035 -0.00028 0.00011 -0.00018 0.00006 -0.00009 0.00027 0.00059 -0.00023 0.00002 -0.00011 -0.00057 0.00052 0.00015 -0.00052 0.00020 -0.00000 -0.00021 0.00051 -0.00046 -0.00008 0.00015 0.00009 -0.00023 -0.00003 -0.00028 0.00031 0.00006 -0.00006 0.00001 0.00015 0.00008 -0.00023 0.00713 0.00746 -0.00895 -0.00591 0.01604 0.01907 -0.00686 -0.00931 -0.03135 -0.03379 -0.00009 0.00009 -0.00024 0.00001 0.00019 -0.00014 -0.00070 -0.00051 -0.00085 -0.00075 -0.00062 -0.00069 -0.00073 -0.00060 -0.00067 0.00004 0.00018 0.00011 0.00226 0.00287 0.00238 0.00226 0.00287 0.00237 0.00212 0.00273 0.00224 -0.00018 -0.00328 -0.00065 -0.00375 -0.00047 -0.00357 0.00036 0.00015 0.00025 0.00020 -0.00001 0.00010 0.00052 0.00031 0.00041 0.00124 0.00130 0.00153 0.00124 0.00130 0.00153 0.00096 0.00102 0.00126 0.00007 -0.00012 -0.00033 0.00008 -0.00010 -0.00031 0.00015 -0.00003 -0.00024 -0.00083 -0.00059 -0.00041 -0.00096 -0.00072 -0.00054 -0.00102 -0.00077 -0.00060 0.00083 -0.00157 0.00324 0.00085 0.00351 0.00237 0.00112 -0.00002 -0.00545 -0.00532 -0.00304 -0.00290 -0.00103 -0.00128 0.00013 -0.00012 0.00344 0.00311 0.00331 0.00298 -0.00134 -0.00103 -0.00110 -0.00079 3.29962 3.31624 2.32267 2.56548 1.83010 2.57977 2.68574 1.90840 2.92547 2.91905 2.91754 2.91698 2.89829 2.06917 2.07238 2.90105 2.07211 2.06445 2.89918 2.07144 2.06919 2.89883 2.06948 2.06998 2.07512 2.06957 2.06709 2.06768 2.06688 2.64482 2.63512 2.64570 2.61734 2.04745 2.65129 2.63477 2.04659 1.94433 2.14162 2.08273 2.04656 1.89242 1.91816 1.97610 1.91898 1.90862 1.84920 1.97078 1.94464 1.86379 1.93410 1.90298 1.84106 1.97300 1.87028 1.91470 1.90559 1.92782 1.86865 1.93833 1.91173 1.91302 1.91046 1.92615 1.86258 1.94851 1.91029 1.90768 1.92365 1.90976 1.86187 1.94094 1.90260 1.92364 1.90670 1.92407 1.86411 1.93909 1.94429 1.91528 1.89033 1.88782 1.88529 2.11259 2.13987 2.02937 2.11533 2.09356 2.07428 2.08508 2.10080 2.09723 2.11677 2.06924 2.09714 2.11976 2.06397 2.09942 2.09819 2.11634 2.06856 2.15352 2.04932 2.08034 -0.04374 3.10161 -0.07027 3.01670 -3.03946 0.04751 1.36756 -1.78068 -1.94307 1.19187 -0.96633 3.12696 1.12502 -3.06431 1.02898 -0.97296 1.15495 -1.03495 -3.03689 0.95114 -1.14910 3.11122 3.04861 0.94838 -1.07449 -1.21108 2.97186 0.94900 -3.13805 -1.02873 1.05827 1.06333 -3.11053 -1.02353 -0.99727 1.11205 -3.08413 -2.50563 0.69152 -0.39348 2.80367 1.67401 -1.41203 0.98725 -1.12504 3.12012 -3.10036 1.07053 -0.96750 -1.08141 3.08948 1.05145 -0.96262 -3.09723 1.15267 1.11734 -1.01727 -3.05055 -3.11547 1.03310 -1.00018 -0.95090 1.15236 -3.09018 1.16215 -3.01778 -0.97714 -3.07611 -0.97286 1.06779 0.94054 -1.16029 3.07958 3.06747 0.96663 -1.07669 -1.17355 3.00881 0.96549 0.01989 -3.13532 -3.11512 0.01285 -3.13820 0.01286 -0.00310 -3.13523 -0.01270 3.11951 -3.14056 -0.00834 -0.01134 -3.13794 3.12063 -0.00597 -0.01129 3.12648 3.13938 -0.00603 -3.12940 0.01579 -0.00239 -3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.048739 0.010522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.416863e-06 Optimization completed on the basis of negligible forces. -- 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 1.7463 1.755 1.2294 1.3576 0.9685 1.3647 1.4214 1.0099 1.548 1.5447 1.5439 1.5438 1.5338 1.0951 1.0967 1.5352 1.0966 1.0925 1.5343 1.0961 1.095 1.5341 1.0952 1.0955 1.0981 1.0952 1.0939 1.0941 1.0938 1.3996 1.3944 1.4 1.3851 1.0835 1.4032 1.3943 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 111.3868 122.6946 119.4251 117.3662 108.4252 109.8989 113.2538 109.957 109.3677 105.9053 112.9168 111.4232 106.7927 110.8221 109.0375 105.4651 113.0273 107.1604 109.6948 109.1962 110.4683 107.066 111.0661 109.5375 109.6069 109.446 110.3616 106.7219 111.6257 109.4633 109.3057 110.2218 109.4137 106.6812 111.1877 109.0265 110.2101 109.256 110.2376 106.8105 111.0866 111.3663 109.7507 108.3069 108.1703 108.0517 121.0122 122.597 116.3039 121.1878 119.9523 118.8595 119.437 120.3932 120.1666 121.2734 118.5535 120.1703 121.4548 118.2731 120.2699 120.2143 121.2606 118.5195 123.3787 117.4129 119.2081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.9147 177.2821 -3.5132 173.1831 -175.0672 1.6292 78.7486 -101.4924 -109.5338 70.2252 -55.3615 179.1564 64.4727 -175.5728 58.9451 -55.7385 66.2133 -59.2687 -173.9524 54.5395 -65.803 178.2995 174.7146 54.3721 -61.5254 -69.3925 170.2651 54.3676 -179.9266 -59.1062 60.4983 60.7952 -178.3844 -58.7799 -57.2609 63.5595 -176.836 -143.552 39.8089 -22.5076 160.8533 95.9403 -80.6988 56.545 -64.4688 178.7552 -177.6491 61.3371 -55.439 -61.9898 176.9964 60.2203 -55.225 -177.5327 65.9555 63.9481 -58.3596 -174.8714 -178.5585 59.1338 -57.378 -54.4862 66.0319 -177.0358 66.5814 -172.9005 -55.9681 -176.2569 -55.7388 61.1935 53.9366 -66.446 176.4703 175.8078 55.4252 -61.6585 -67.1811 172.4362 55.3526 1.0922 -179.5506 -178.6693 0.6878 -180.0067 0.601 -0.2421 -179.6344 -0.4155 179.0397 -179.7665 -0.3112 -0.5907 -179.7177 178.7919 -0.3351 -0.844 178.9559 179.6836 -0.5165 -179.2247 0.9636 -0.074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0445294804 PCM SMD-Coulomb. 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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 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0.1795567 0.1541909 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= 1.83D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 8.60D-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 4.60337120e-01 1.09385173e+00 1.83495140e+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 0.008716976 -0.009500531 0.009147938 -0.010521724 -0.008574782 0.007012770 -0.006222067 -0.013939083 -0.007607818 -0.015375223 0.003630379 -0.002669134 0.003189344 0.004242588 0.002003468 0.002059762 0.000683094 -0.001411514 0.001946872 0.004786848 0.001141715 0.003064629 -0.003815450 -0.003714182 -0.001242203 0.002187463 0.004757028 -0.000833547 -0.004744412 0.000501651 0.002063679 -0.002154314 0.003720535 0.001044980 0.002383146 -0.004583812 0.006281597 0.006649707 0.002763845 -0.004610846 0.002668505 -0.000333361 -0.001366831 0.002949172 -0.002851684 0.002117390 0.003837381 -0.002596556 0.001446138 0.003218766 -0.002718571 -0.001720842 0.003305304 -0.002778657 0.010312962 0.000769804 -0.000980022 -0.001161570 0.000681998 -0.000163064 0.001150276 -0.000194054 -0.000201853 0.001106407 0.000726318 0.000116647 -0.001816895 0.000217295 -0.000566372 -0.001236525 -0.000380662 -0.000668227 0.000695679 0.000830961 0.001207760 0.000917777 -0.001463885 -0.000080717 -0.001617008 0.000846312 -0.000631469 0.001714092 0.000451466 -0.000498376 -0.000380078 -0.000830791 0.001446944 -0.001024502 -0.001366553 -0.000794640 -0.001150150 0.001498984 0.000601872 0.001874133 0.000016846 0.000248741 0.001461601 0.001544601 0.000358636 0.001161043 0.000295175 -0.000476293 -0.001562856 -0.000024656 0.000012905 -0.000482468 -0.001432941 0.001283863 0.015375223 0.003852063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1669.67098454490 -1669.67176750212 -0.000782957220 -1669.67177016229 -0.000002660167 -1669.67177557968 -0.000005417393 -1669.67177581771 -0.000000238033 -1669.67177592342 -0.000000105710 -1669.67177592679 -0.000000003370 -1669.67177592798 -0.000000001191 -1669.67177592783 0.000000000152 -1669.67177592786 -0.000000000026 -1669.67177592793 -0.000000000071 -1669.67177593 11 1.664207431136e+03 -7.447267084928e+03 2.355970433384e+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) PT149433.200S 2024-09-17T05:50:09.000 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 0.638992 0.339701 -0.398577 -0.274906 0.048709 0.805337 -0.460697 -0.511430 -0.357061 -0.333827 -0.359388 -0.460518 -0.372105 -0.323433 -0.340016 0.038791 0.264239 -0.086117 -0.873233 0.155818 0.163761 0.152261 0.167779 0.153792 0.151956 0.151301 0.158865 0.147303 0.152301 0.171620 0.162154 0.168631 0.324889 0.166442 0.171844 0.294822 -0.00000 -101.57788 -101.56826 -19.17324 -19.09914 -14.34853 -10.28034 -10.26594 -10.26122 -10.25783 -10.23392 -10.19528 -10.18981 -10.18966 -10.16432 -10.15923 -10.15668 -10.15621 -10.15439 -10.15265 -9.49229 -9.48304 -7.25692 -7.24784 -7.24696 -7.24692 -7.23789 -7.23719 -1.08705 -1.05091 -0.95152 -0.91596 -0.87006 -0.85198 -0.83724 -0.77313 -0.75311 -0.74922 -0.73594 -0.67570 -0.65996 -0.63507 -0.61136 -0.60495 -0.58252 -0.57388 -0.56366 -0.53472 -0.51843 -0.48461 -0.46949 -0.46306 -0.45408 -0.45041 -0.44610 -0.43910 -0.43399 -0.42842 -0.42155 -0.41485 -0.41137 -0.39590 -0.38098 -0.37464 -0.37277 -0.36380 -0.36229 -0.35934 -0.35056 -0.34947 -0.33818 -0.33572 -0.32428 -0.31473 -0.29874 -0.29482 -0.28189 -0.26608 -0.26334 -0.24529 -0.03777 -0.02693 -0.02460 0.00298 0.00529 0.00934 0.01682 0.02029 0.02509 0.03197 0.03679 0.04110 0.04594 0.04720 0.05123 0.05436 0.06502 0.06862 0.07130 0.07605 0.07731 0.08242 0.08381 0.09001 0.09426 0.09665 0.10143 0.10369 0.10570 0.11356 0.11580 0.11994 0.12384 0.12585 0.12747 0.12917 0.13669 0.14001 0.14268 0.14566 0.14857 0.15222 0.15774 0.16429 0.16670 0.16979 0.17277 0.17556 0.17990 0.18043 0.18158 0.18804 0.18920 0.19345 0.19750 0.19843 0.19972 0.20192 0.20717 0.20840 0.21539 0.21759 0.21811 0.21913 0.22557 0.22611 0.22950 0.23316 0.24028 0.24088 0.24328 0.24742 0.24877 0.25085 0.25472 0.25919 0.26481 0.26589 0.26822 0.27348 0.27493 0.27911 0.28211 0.28508 0.28929 0.29126 0.29611 0.29982 0.30144 0.30804 0.31165 0.31683 0.32248 0.32539 0.33112 0.33780 0.33958 0.34389 0.34912 0.35344 0.35484 0.35809 0.36704 0.37361 0.37717 0.39231 0.40152 0.40616 0.41546 0.41972 0.43717 0.44036 0.45008 0.45572 0.46064 0.46210 0.46542 0.47365 0.48465 0.48766 0.50563 0.51148 0.51616 0.51832 0.52712 0.54026 0.54281 0.55115 0.55852 0.56041 0.57321 0.58408 0.58796 0.59581 0.60198 0.60814 0.61097 0.61208 0.61838 0.62557 0.63029 0.63829 0.64570 0.64608 0.65241 0.65363 0.66334 0.66747 0.67034 0.67609 0.68492 0.69142 0.69666 0.70478 0.70969 0.71432 0.71549 0.71966 0.73010 0.73936 0.74593 0.75229 0.75925 0.76418 0.76812 0.77386 0.78216 0.78479 0.78948 0.80325 0.81357 0.81823 0.82723 0.83673 0.84771 0.85063 0.85463 0.86414 0.86755 0.87576 0.88063 0.88755 0.89514 0.89776 0.92148 0.92716 0.93449 0.94254 0.94677 0.95563 0.97096 0.97675 0.97913 0.98590 1.00486 1.00656 1.02255 1.02809 1.04366 1.04611 1.06186 1.07640 1.08493 1.09976 1.10943 1.11518 1.14410 1.15114 1.16267 1.17891 1.18867 1.19996 1.21765 1.22760 1.24088 1.24462 1.24877 1.26686 1.27181 1.28556 1.29341 1.29792 1.30975 1.32443 1.35010 1.35227 1.37782 1.39152 1.40824 1.41012 1.41814 1.42868 1.44465 1.46895 1.49627 1.49982 1.51619 1.52911 1.54778 1.56469 1.56897 1.57131 1.57565 1.58256 1.59375 1.59665 1.60335 1.60638 1.60844 1.61681 1.63085 1.63734 1.64484 1.64802 1.65544 1.67126 1.67730 1.68050 1.69542 1.69781 1.70548 1.71272 1.72510 1.73480 1.75280 1.75671 1.75764 1.77305 1.78342 1.80201 1.80543 1.81023 1.82488 1.82694 1.83226 1.83818 1.84367 1.85492 1.86311 1.86898 1.87695 1.88811 1.89146 1.91168 1.92152 1.94722 1.95553 1.97493 1.98307 2.00465 2.01824 2.03819 2.04303 2.06421 2.08833 2.09374 2.10142 2.11567 2.12605 2.13522 2.15524 2.17712 2.19509 2.21639 2.22377 2.23834 2.24466 2.25173 2.27169 2.27574 2.29522 2.29659 2.31374 2.32534 2.34363 2.35019 2.35875 2.36285 2.38354 2.40599 2.42143 2.42906 2.44949 2.46304 2.46936 2.48047 2.50341 2.52287 2.53814 2.54239 2.55199 2.56515 2.56891 2.57756 2.58238 2.59181 2.60004 2.62093 2.62972 2.64806 2.66410 2.67114 2.69267 2.69809 2.70646 2.72121 2.73559 2.75032 2.75420 2.76641 2.77366 2.77886 2.78669 2.79587 2.80154 2.81138 2.82629 2.83117 2.83955 2.86564 2.87707 2.88531 2.90552 2.91687 2.93476 2.93683 2.96438 2.97147 3.00626 3.02163 3.03190 3.05202 3.06439 3.07063 3.07482 3.10509 3.12625 3.12672 3.14472 3.17508 3.17738 3.19862 3.21016 3.21957 3.26260 3.30596 3.33807 3.36429 3.37918 3.40572 3.42149 3.44542 3.45349 3.51845 3.56574 3.59629 3.67971 3.73677 3.79188 3.79679 3.81632 3.82940 3.84353 3.85481 3.87892 3.89695 3.91808 3.96516 4.02442 4.07306 4.09239 4.11898 4.13652 4.16291 4.21551 4.24699 4.30094 4.36663 4.37917 4.83031 4.86936 4.99241 5.03286 5.16015 5.30721 5.40637 5.74651 5.80757 9.77076 9.84387 23.44568 23.79927 23.85691 23.87734 23.88796 23.90245 23.95951 23.96188 23.97596 23.98054 23.98705 24.00307 24.02413 24.15802 25.80495 25.93519 26.18574 26.31603 26.60686 26.83177 35.65231 49.92117 50.04960 215.76407 215.84878 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 0.595344 0.361485 -0.400641 -0.280081 0.052650 0.822079 -0.414912 -0.535342 -0.332247 -0.298596 -0.395625 -0.467436 -0.453245 -0.514869 -0.034547 0.057056 0.232131 -0.128895 -0.881979 0.153528 0.161269 0.151556 0.166717 0.149701 0.151981 0.150979 0.159150 0.147074 0.153574 0.172083 0.162737 0.170619 0.325929 0.171036 0.175832 0.293906 -0.00000 4.17040076e-01 1.00269594e+00 1.85188392e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0600 2.5486 4.7070 5.4566 -114.8411 -122.2098 -133.7165 3.4774 6.2098 4.9843 8.7480 1.3794 -10.1273 3.4774 6.2098 4.9843 -29.7083 13.2531 13.7463 -7.9136 -21.1276 -6.3850 -6.2648 -4.1401 4.2751 -0.7142 -6640.7949 -1676.4321 -608.9194 244.1234 83.1817 -13.1281 13.5091 27.2654 8.5425 -1468.4655 -1282.2822 -401.4605 20.0548 -0.8009 13.8808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1669.6717759 3.812E-9 8.9E-6 7.7376884,-2.5172682,-5.2204202,3.7101034,-0.9098059,-5.5164272 C01 [X(C14H17Cl2N1O2)] 0.714488 2.014102 0.2041953 0.000006091 0.000010778 0.000009725 0.000001176 0.000004271 0.000013844 -0.000001454 -0.000009894 0.000007790 -0.000003223 -0.000013359 0.000000724 -0.000001545 -0.000005072 -0.000000272 -0.000001392 -0.000003442 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0.000002156 -0.000011520 -0.000005706 -0.000016130 -0.000012865 -0.000005920 -0.000020261 -0.000009528 0.000000327 -0.000006071 0.000007280 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:-.6496,-.627,1.7393;-3.8442,-.546,1.5846;.9072,-1.0089,-1.3408;-4.8485,1.2074,-.6461;.7291,1.0217,-.3674;2.9902,.1795,-.9067;3.5427,.8808,.358;3.6769,-1.1977,-1.0406;3.3834,.0352,1.6276;3.5378,-2.0632,.2198;4.0561,-1.3343,1.4662;3.2847,1.0388,-2.1551;1.4588,-.0128,-.8771;-.6915,1.0507,-.4041;-1.4554,.3179,.5115;-1.3476,1.8232,-1.3619;-2.8536,.3546,.4499;-2.7305,1.8714,-1.4226;-3.4985,1.1307,-.5251;3.0975,1.8723,.4922;4.6097,1.061,.1797;4.74,-1.0116,-1.2346;3.2794,-1.7242,-1.9113;2.3178,-.1049,1.8435;3.8101,.5709,2.4819;4.0805,-3.0038,.0782;2.4843,-2.3265,.3637;5.1413,-1.1918,1.3773;3.889,-1.9456,2.3594;2.9008,.5611,-3.0612;2.832,2.0314,-2.0717;4.365,1.1674,-2.2689;1.2028,1.8595,-.0614;-.7514,2.3838,-2.0721;-3.2398,2.4679,-2.1694;-5.2935,.6286,-.0097; Gaussian 16 GINC-CIBELES19 ALCAMI Optimization Fenhexamid CONF8 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:-.6496,-.627,1.7393;-3.8442,-.546,1.5846;.9072,-1.0089,-1.3408;-4.8485,1.2074,-.6461;.7291,1.0217,-.3674;2.9902,.1795,-.9067;3.5427,.8808,.358;3.6769,-1.1977,-1.0406;3.3834,.0352,1.6276;3.5378,-2.0632,.2198;4.0561,-1.3343,1.4662;3.2847,1.0388,-2.1551;1.4588,-.0128,-.8771;-.6915,1.0507,-.4041;-1.4554,.3179,.5115;-1.3476,1.8232,-1.3619;-2.8536,.3546,.4499;-2.7305,1.8714,-1.4226;-3.4985,1.1307,-.5251;3.0975,1.8723,.4922;4.6097,1.061,.1797;4.74,-1.0116,-1.2346;3.2794,-1.7242,-1.9113;2.3178,-.1049,1.8435;3.8101,.5709,2.4819;4.0805,-3.0038,.0782;2.4843,-2.3266,.3637;5.1413,-1.1918,1.3773;3.889,-1.9456,2.3594;2.9008,.5611,-3.0612;2.832,2.0314,-2.0717;4.365,1.1674,-2.2689;1.2028,1.8595,-.0614;-.7514,2.3838,-2.0721;-3.2398,2.4679,-2.1694;-5.2935,.6286,-.0097; Optimization Fenhexamid CONF8 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 1.7463 1.755 1.2294 1.3576 0.9685 1.3647 1.4214 1.0099 1.548 1.5447 1.5439 1.5438 1.5338 1.0951 1.0967 1.5352 1.0966 1.0925 1.5343 1.0961 1.095 1.5341 1.0952 1.0955 1.0981 1.0952 1.0939 1.0941 1.0938 1.3996 1.3944 1.4 1.3851 1.0835 1.4032 1.3943 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 18 111.3868 122.6946 119.4251 117.3662 108.4252 109.8989 113.2538 109.957 109.3677 105.9053 112.9168 111.4232 106.7927 110.8221 109.0375 105.4651 113.0273 107.1604 109.6948 109.1962 110.4683 107.066 111.0661 109.5375 109.6069 109.446 110.3616 106.7219 111.6257 109.4633 109.3057 110.2218 109.4137 106.6812 111.1877 109.0265 110.2101 109.256 110.2376 106.8105 111.0866 111.3663 109.7507 108.3069 108.1703 108.0517 121.0122 122.597 116.3039 121.1878 119.9523 118.8595 119.437 120.3932 120.1666 121.2734 118.5535 120.1703 121.4548 118.2731 120.2699 120.2143 121.2606 118.5195 123.3787 117.4129 119.2081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2.9147 177.2821 -3.5132 173.1831 -175.0672 1.6292 78.7486 -101.4924 -109.5338 70.2252 -55.3615 179.1564 64.4727 -175.5728 58.9451 -55.7385 66.2133 -59.2687 -173.9524 54.5395 -65.803 178.2995 174.7146 54.3721 -61.5254 -69.3925 170.2651 54.3676 -179.9266 -59.1062 60.4983 60.7952 -178.3844 -58.7799 -57.2609 63.5595 -176.836 -143.552 39.8089 -22.5076 160.8533 95.9403 -80.6988 56.545 -64.4688 178.7552 -177.6491 61.3371 -55.439 -61.9898 176.9964 60.2203 -55.225 -177.5327 65.9555 63.9481 -58.3596 -174.8714 -178.5585 59.1338 -57.378 -54.4862 66.0319 -177.0358 66.5814 -172.9005 -55.9681 -176.2569 -55.7388 61.1935 53.9366 -66.446 176.4703 175.8078 55.4252 -61.6585 -67.1811 172.4362 55.3526 1.0922 -179.5506 -178.6693 0.6878 179.9933 0.601 -0.2421 -179.6344 -0.4155 179.0397 -179.7665 -0.3112 -0.5907 -179.7177 178.7919 -0.3351 -0.844 178.9559 179.6836 -0.5165 -179.2247 0.9636 -0.074 -179.8858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00223 0.00313 0.00483 0.00534 0.00541 0.00811 0.00826 0.01560 0.01619 0.01768 0.01851 0.01910 0.02012 0.02141 0.02402 0.02428 0.02803 0.02983 0.03248 0.03670 0.03765 0.03852 0.03870 0.03890 0.04140 0.04384 0.04581 0.04617 0.04857 0.04912 0.05280 0.05460 0.06049 0.06230 0.06736 0.06900 0.07058 0.07310 0.07710 0.07850 0.08332 0.10169 0.10975 0.11102 0.11910 0.11977 0.12209 0.13143 0.14544 0.14861 0.15230 0.15647 0.17275 0.17735 0.17879 0.18400 0.19176 0.19532 0.20258 0.20589 0.21945 0.23048 0.23579 0.24430 0.24648 0.24801 0.25637 0.26797 0.26928 0.27124 0.28072 0.28420 0.30015 0.31971 0.32232 0.32358 0.32464 0.32639 0.32935 0.33064 0.33142 0.33194 0.33303 0.33559 0.33799 0.34044 0.35789 0.36020 0.36646 0.37504 0.39359 0.40257 0.43208 0.43766 0.46454 0.46751 0.47169 0.49711 0.50573 0.51442 0.76249 Angle between quadratic step and forces= 68.61 degrees. 1 2 0.00036226 0.00000012 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.30000 3.31655 2.32325 2.56557 1.83015 2.57888 2.68612 1.90842 2.92534 2.91906 2.91762 2.91729 2.89851 2.06935 2.07240 2.90108 2.07219 2.06445 2.89942 2.07141 2.06921 2.89900 2.06954 2.07012 2.07518 2.06961 2.06712 2.06762 2.06699 2.64487 2.63510 2.64570 2.61741 2.04745 2.65160 2.63484 2.04659 1.94407 2.14142 2.08436 2.04843 1.89238 1.91810 1.97665 1.91911 1.90883 1.84840 1.97077 1.94470 1.86388 1.93421 1.90306 1.84071 1.97270 1.87030 1.91453 1.90583 1.92804 1.86865 1.93847 1.91179 1.91300 1.91019 1.92617 1.86265 1.94824 1.91049 1.90774 1.92373 1.90963 1.86194 1.94059 1.90287 1.92353 1.90688 1.92401 1.86419 1.93883 1.94371 1.91551 1.89031 1.88793 1.88586 2.11206 2.13972 2.02989 2.11513 2.09356 2.07449 2.08457 2.10126 2.09730 2.11662 2.06915 2.09737 2.11979 2.06425 2.09911 2.09813 2.11640 2.06856 2.15336 2.04924 2.08057 -0.05087 3.09416 -0.06132 3.02261 -3.05550 0.02843 1.37442 -1.77138 -1.91173 1.22566 -0.96624 3.12687 1.12526 -3.06432 1.02879 -0.97282 1.15564 -1.03443 -3.03604 0.95189 -1.14848 3.11191 3.04934 0.94897 -1.07382 -1.21113 2.97169 0.94889 -3.14031 -1.03160 1.05589 1.06108 -3.11339 -1.02590 -0.99939 1.10932 -3.08637 -2.50546 0.69480 -0.39283 2.80742 1.67447 -1.40846 0.98690 -1.12519 3.11987 -3.10056 1.07053 -0.96759 -1.08193 3.08917 1.05104 -0.96386 -3.09853 1.15114 1.11611 -1.01857 -3.05208 -3.11643 1.03208 -1.00144 -0.95096 1.15247 -3.08986 1.16206 -3.01768 -0.97683 -3.07626 -0.97283 1.06803 0.94137 -1.15970 3.07999 3.06843 0.96735 -1.07614 -1.17253 3.00958 0.96608 0.01906 -3.13375 -3.11837 0.01201 3.14148 0.01049 -0.00423 -3.13521 -0.00725 3.12483 -3.13752 -0.00543 -0.01031 -3.13666 3.12051 -0.00585 -0.01473 3.12337 3.13607 -0.00901 -3.12806 0.01682 -0.00129 -3.13960 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00001 -0.00012 -0.00013 -0.00013 -0.00011 -0.00012 -0.00012 -0.00007 -0.00008 -0.00007 -0.00076 -0.00074 -0.00074 -0.00073 -0.00077 -0.00076 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00006 -0.00004 -0.00005 -0.00003 0.00007 0.00006 0.00006 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00007 -0.00015 -0.00006 -0.00008 -0.00009 0.00004 0.00004 0.00010 0.00014 0.00000 0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00004 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00007 0.00005 0.00005 -0.00002 0.00001 0.00007 0.00000 -0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00005 0.00006 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00022 0.00019 0.00006 0.00004 -0.00017 -0.00019 0.00043 0.00056 0.00066 0.00079 -0.00004 -0.00008 -0.00004 -0.00004 -0.00008 -0.00005 -0.00002 -0.00006 -0.00003 0.00008 0.00008 0.00006 0.00008 0.00008 0.00006 0.00001 0.00001 -0.00001 -0.00012 -0.00013 -0.00013 -0.00011 -0.00012 -0.00012 -0.00007 -0.00008 -0.00007 -0.00076 -0.00074 -0.00074 -0.00073 -0.00077 -0.00076 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00006 -0.00004 -0.00005 -0.00003 0.00007 0.00006 0.00006 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00007 -0.00015 -0.00006 -0.00008 -0.00009 0.00004 0.00004 0.00010 0.00014 0.00000 0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00004 -0.00000 0.00002 -0.00002 0.00002 -0.00001 3.30002 3.31656 2.32326 2.56557 1.83014 2.57886 2.68613 1.90843 2.92532 2.91907 2.91763 2.91728 2.89851 2.06934 2.07240 2.90108 2.07219 2.06445 2.89942 2.07141 2.06921 2.89900 2.06954 2.07013 2.07518 2.06961 2.06711 2.06763 2.06699 2.64486 2.63509 2.64569 2.61741 2.04745 2.65160 2.63484 2.04659 1.94406 2.14135 2.08441 2.04848 1.89236 1.91811 1.97672 1.91912 1.90881 1.84834 1.97078 1.94472 1.86388 1.93422 1.90306 1.84068 1.97266 1.87031 1.91454 1.90585 1.92804 1.86866 1.93847 1.91179 1.91300 1.91020 1.92617 1.86265 1.94824 1.91051 1.90773 1.92373 1.90964 1.86192 1.94060 1.90287 1.92353 1.90687 1.92401 1.86420 1.93882 1.94370 1.91552 1.89031 1.88793 1.88586 2.11205 2.13967 2.02995 2.11509 2.09358 2.07450 2.08455 2.10128 2.09730 2.11662 2.06915 2.09737 2.11980 2.06425 2.09910 2.09813 2.11640 2.06856 2.15336 2.04924 2.08058 -0.05065 3.09435 -0.06126 3.02266 -3.05567 0.02825 1.37486 -1.77082 -1.91106 1.22645 -0.96628 3.12679 1.12522 -3.06436 1.02871 -0.97287 1.15562 -1.03450 -3.03607 0.95197 -1.14840 3.11197 3.04943 0.94905 -1.07376 -1.21111 2.97170 0.94889 -3.14043 -1.03173 1.05577 1.06096 -3.11351 -1.02602 -0.99946 1.10925 -3.08644 -2.50621 0.69405 -0.39357 2.80669 1.67371 -1.40922 0.98686 -1.12524 3.11982 -3.10056 1.07053 -0.96760 -1.08196 3.08913 1.05100 -0.96392 -3.09860 1.15109 1.11604 -1.01864 -3.05214 -3.11647 1.03203 -1.00147 -0.95089 1.15253 -3.08980 1.16214 -3.01762 -0.97676 -3.07619 -0.97276 1.06809 0.94137 -1.15970 3.07999 3.06844 0.96737 -1.07612 -1.17253 3.00959 0.96609 0.01903 -3.13368 -3.11852 0.01195 3.14139 0.01040 -0.00419 -3.13518 -0.00715 3.12497 -3.13752 -0.00539 -0.01031 -3.13667 3.12051 -0.00585 -0.01473 3.12340 3.13603 -0.00902 -3.12804 0.01680 -0.00127 -3.13961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001958 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.843841e-09 Optimization completed on the basis of negligible forces. -- 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 1.7463 1.755 1.2294 1.3576 0.9685 1.3647 1.4214 1.0099 1.548 1.5447 1.5439 1.5438 1.5338 1.0951 1.0967 1.5352 1.0966 1.0925 1.5343 1.0961 1.095 1.5341 1.0952 1.0955 1.0981 1.0952 1.0939 1.0941 1.0938 1.3996 1.3944 1.4 1.3851 1.0835 1.4032 1.3943 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 111.3868 122.6946 119.4251 117.3662 108.4252 109.8989 113.2538 109.957 109.3677 105.9053 112.9168 111.4232 106.7927 110.8221 109.0375 105.4651 113.0273 107.1604 109.6948 109.1962 110.4683 107.066 111.0661 109.5375 109.6069 109.446 110.3616 106.7219 111.6257 109.4633 109.3057 110.2218 109.4137 106.6812 111.1877 109.0265 110.2101 109.256 110.2376 106.8105 111.0866 111.3663 109.7507 108.3069 108.1703 108.0517 121.0122 122.597 116.3039 121.1878 119.9523 118.8595 119.437 120.3932 120.1666 121.2734 118.5535 120.1703 121.4548 118.2731 120.2699 120.2143 121.2606 118.5195 123.3787 117.4129 119.2081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.9147 177.2821 -3.5132 173.1831 -175.0672 1.6292 78.7486 -101.4924 -109.5338 70.2252 -55.3615 179.1564 64.4727 -175.5728 58.9451 -55.7385 66.2133 -59.2687 -173.9524 54.5395 -65.803 178.2995 174.7146 54.3721 -61.5254 -69.3925 170.2651 54.3676 -179.9266 -59.1062 60.4983 60.7952 -178.3844 -58.7799 -57.2609 63.5595 -176.836 -143.552 39.8089 -22.5076 160.8533 95.9403 -80.6988 56.545 -64.4688 178.7552 -177.6491 61.3371 -55.439 -61.9898 176.9964 60.2203 -55.225 -177.5327 65.9555 63.9481 -58.3596 -174.8714 -178.5585 59.1338 -57.378 -54.4862 66.0319 -177.0358 66.5814 -172.9005 -55.9681 -176.2569 -55.7388 61.1935 53.9366 -66.446 176.4703 175.8078 55.4252 -61.6585 -67.1811 172.4362 55.3526 1.0922 -179.5506 -178.6693 0.6878 179.9933 0.601 -0.2421 -179.6344 -0.4155 179.0397 -179.7665 -0.3112 -0.5907 -179.7177 178.7919 -0.3351 -0.844 178.9559 179.6836 -0.5165 -179.2247 0.9636 -0.074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 536 A 536 854 555 79 79 1757.4643963901 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 -0.0443872572 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.199402 0.000000 3.472297 5.599006 0.000000 5.165824 3.009808 6.206696 0.000000 3.009514 5.213812 2.258904 5.587703 0.000000 4.571642 7.310454 2.437124 7.910145 2.472389 0.000000 4.664415 7.622806 3.660937 8.457370 2.908955 1.548022 0.000000 5.174193 7.992755 2.792321 8.866974 3.750789 1.544702 2.508796 0.000000 4.088474 7.251052 4.004127 8.620193 3.463855 2.568683 1.533824 2.953874 0.000000 4.680379 7.658903 3.235240 9.043018 4.213042 2.568685 2.947223 1.535186 2.531584 0.000000 4.766403 7.940451 4.230903 9.498106 4.470062 3.009662 2.529528 2.538921 1.534306 1.534084 0.000000 5.781028 8.204843 3.241682 8.273782 3.118877 1.543941 2.531223 2.529403 3.914883 3.914863 4.397767 0.000000 3.415836 5.870788 1.229411 6.428379 1.364685 1.543763 2.581970 2.520110 3.159111 3.119199 3.739437 2.464413 0.000000 2.722277 4.055168 2.770430 4.166978 1.421433 3.816651 4.305603 4.954161 4.665215 5.288909 5.632621 4.344725 2.445088 0.000000 1.746285 2.757659 3.282290 3.693873 2.457601 4.668366 5.031984 5.571931 4.973817 5.539513 5.832446 5.486263 3.244954 1.399604 0.000000 4.013495 4.530878 3.620133 3.626090 2.438064 4.661056 5.268824 5.871513 5.875044 6.439898 6.867867 4.764724 3.388433 1.394435 2.405687 0.000000 2.735600 1.755042 4.382861 2.430681 3.734796 6.001736 6.418513 6.875939 6.355178 6.837254 7.185316 6.703203 4.526821 2.426597 1.400042 2.776251 0.000000 4.535407 4.016006 4.640640 2.351658 3.715424 5.987906 6.595769 7.114772 7.074949 7.580851 8.042349 6.116552 4.625740 2.422424 2.789317 1.385073 2.412955 0.000000 4.041412 2.716984 4.965184 1.357642 4.231937 6.569114 7.100701 7.561286 7.293422 7.762999 8.192241 6.976880 5.099550 2.810674 2.430944 2.409605 1.403166 1.394298 0.000000 4.673579 7.431662 4.056892 8.054661 2.659246 2.198599 1.095051 3.479888 2.178498 3.969327 3.485619 2.781739 2.848488 3.979365 4.810938 4.816523 6.141701 6.134502 6.715057 0.000000 5.739458 8.719213 4.506068 9.495296 3.919101 2.140091 1.096665 2.731469 2.156998 3.303191 2.774702 2.684687 3.492576 5.333255 6.119374 6.200485 7.501446 7.556566 8.138996 1.744206 0.000000 6.167670 9.047332 3.834263 9.859534 4.579710 2.141979 2.747946 1.096555 3.335975 2.160152 2.804648 2.677572 3.448493 5.868948 6.572622 6.716484 7.897261 8.009698 8.541967 3.741177 2.512622 0.000000 5.474349 8.022247 2.542541 8.732616 4.053130 2.171865 3.464837 1.092461 3.953542 2.173296 3.487518 2.773714 2.704333 5.073482 5.697260 5.856205 6.892799 7.020397 7.484087 4.329499 3.728215 1.760406 0.000000 3.014820 6.183271 3.598201 7.699141 2.946387 2.845427 2.163026 3.370341 1.096145 2.821298 2.162279 4.269882 2.854487 3.929842 4.023677 5.237118 5.375561 6.329208 6.400500 2.518528 3.062659 4.020438 4.200683 0.000000 4.677136 7.787303 5.053320 9.228310 4.220690 3.508281 2.163045 3.943806 1.094980 3.482812 2.173061 4.690109 4.141561 5.368849 5.627775 6.553241 6.969981 7.727631 7.922827 2.481979 2.485853 4.145085 4.984973 1.758183 0.000000 5.548183 8.432737 4.007861 9.898770 5.256890 3.505997 3.931635 2.162536 3.481663 1.095153 2.171224 4.686526 4.090495 6.280433 6.470484 7.405257 7.713509 8.509364 8.654376 4.991346 4.100390 2.475330 2.497481 3.824520 4.316202 0.000000 3.821243 6.686599 2.669978 8.202307 3.850435 2.854847 3.377500 2.160746 2.825512 1.095461 2.161161 4.279117 2.818638 4.699056 4.747171 5.906039 5.973981 6.928731 6.966728 4.245302 4.003360 3.061400 2.484166 2.674563 3.826234 1.757309 0.000000 5.829658 9.011120 5.034802 10.471251 5.235552 3.424066 2.809002 2.826750 2.158371 2.161127 1.098138 4.571709 4.475885 6.498048 6.822395 7.661545 8.195714 8.898766 9.146529 3.788008 2.606168 2.648690 3.816438 3.061182 2.469721 2.469069 3.061856 0.000000 4.766792 7.896972 4.843562 9.763118 5.121040 3.998876 3.480563 3.487694 2.171302 2.171454 1.095192 5.445418 4.485153 6.131591 6.091013 7.448073 7.375598 8.525894 8.506389 4.323064 3.782862 3.809639 4.319693 2.474468 2.520749 2.521946 2.470046 1.760964 0.000000 6.087833 8.264680 3.065744 8.142651 3.490707 2.189873 3.493540 2.789003 4.742845 4.249345 5.042236 1.093870 2.679395 4.494942 5.639120 4.746501 6.744136 6.009409 6.907000 3.792693 3.697804 3.031905 2.586105 4.983916 5.617208 4.894467 4.499105 5.271875 6.053317 0.000000 5.806218 8.036410 3.671789 7.855058 2.888980 2.193582 2.780673 3.493418 4.239584 4.744904 5.034164 1.094139 2.737059 4.019662 5.290602 4.244505 6.441716 5.602479 6.578588 2.582536 3.028312 3.687962 3.785517 4.489637 4.881105 5.615498 5.004372 5.255239 6.047168 1.773575 0.000000 6.665676 9.229103 4.189694 9.355401 4.105629 2.172907 2.767404 2.752437 4.174731 4.161030 4.506061 1.093803 3.431616 5.390632 6.506032 5.821131 7.756264 7.180299 8.054524 3.118767 2.463105 2.441030 3.109289 4.766668 4.820129 4.794673 4.761883 4.411720 5.598060 1.771775 1.770663 0.000000 3.585572 5.828239 3.154684 6.114375 1.009894 2.594598 2.570757 4.052980 3.306949 4.573686 4.547007 3.064618 2.058257 2.088082 3.125772 2.863032 4.356612 4.162169 4.779958 1.973994 3.507489 4.704455 4.536274 2.954777 3.863547 5.652648 4.398406 5.185788 5.249263 3.683501 2.593329 3.918088 0.000000 4.858150 5.614318 3.846556 4.494831 2.636922 4.496347 5.157865 5.788039 6.024998 6.589785 7.032490 4.255185 3.472258 2.136031 3.382050 1.083465 3.859637 2.144929 3.392541 4.653158 5.963376 6.510473 5.757532 5.562893 6.695773 7.549654 6.212090 7.707646 7.740498 4.199950 3.600736 5.262692 2.852522 0.000000 5.618333 4.852053 5.474691 2.549095 4.592503 6.756046 7.410006 7.908958 8.012609 8.495536 8.994680 6.679184 5.468113 3.408554 3.872238 2.155964 3.387666 1.083009 2.135166 6.899305 8.313324 8.755452 7.755015 7.321887 8.656486 9.411572 7.884686 9.808954 9.529373 6.491368 6.088213 7.715760 4.954833 2.491630 0.000000 5.118765 2.454011 6.550034 0.968471 6.046083 8.344285 8.847469 9.212357 8.849956 9.235304 9.666810 8.851997 6.837945 4.638138 3.885856 4.338939 2.497965 3.179688 1.933927 8.497566 9.914449 10.240275 9.091094 7.868010 9.438664 10.053592 8.328668 10.682894 9.826422 8.744354 8.499652 9.933833 6.612115 5.288157 3.502231 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:-.7371,-1.8301,.2558;-3.8992,-1.7681,-.2273;1.0212,.5378,-1.5766;-5.0147,1.0273,-.2161;.5118,.8867,.5962;2.8934,.9295,-.0663;3.2746,.3084,1.2994;3.7702,.28,-1.1598;3.1656,-1.2215,1.3111;3.6844,-1.2527,-1.1665;4.029,-1.8444,.2063;3.1331,2.4544,-.0354;1.4039,.7425,-.4264;-.8951,.884,.3939;-1.5985,-.3118,.2091;-1.5991,2.0876,.3822;-2.983,-.2889,.0022;-2.9701,2.1169,.1873;-3.6755,.9313,-.0149;2.6901,.7466,2.1152;4.3145,.5945,1.4984;4.8062,.5823,-.9656;3.4968,.6823,-2.138;2.1196,-1.5156,1.1663;3.4676,-1.6039,2.2917;4.3587,-1.6526,-1.9312;2.6712,-1.5575,-1.4504;5.0873,-1.6525,.428;3.9002,-2.9319,.1933;2.8683,2.9139,-.9922;2.5436,2.9347,.7513;4.1897,2.6586,.1602;.8479,1.1283,1.5174;-1.0489,3.0108,.5198;-3.516,3.0521,.1738;-5.4091,.1597,-.3885; 0.6459720 0.1795567 0.1541909 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= 1.83D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 8.60D-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 -1669.67177592787 -1669.67177593 1 1.664207431539e+03 -7.447267084083e+03 2.355970432136e+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. 11107 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= 2.16D+02 7.08D+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= 3.35D+01 1.27D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.90D-01 5.92D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.10D-03 3.77D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 4.39D-06 1.98D-04. 93 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.16D-08 8.08D-06. 34 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.76D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.48D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 670 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.341 -1.811 288.589 7.816 8.067 208.247 331.146 -0.330 323.532 13.485 11.773 238.202 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32028.100S 2024-09-17T06:57:30.000 -101.57788 -101.56826 -19.17324 -19.09914 -14.34853 -10.28034 -10.26594 -10.26122 -10.25783 -10.23392 -10.19528 -10.18981 -10.18966 -10.16432 -10.15923 -10.15668 -10.15621 -10.15439 -10.15265 -9.49229 -9.48304 -7.25692 -7.24784 -7.24696 -7.24692 -7.23789 -7.23719 -1.08705 -1.05091 -0.95152 -0.91596 -0.87006 -0.85198 -0.83724 -0.77313 -0.75311 -0.74922 -0.73594 -0.67570 -0.65996 -0.63507 -0.61136 -0.60495 -0.58252 -0.57388 -0.56366 -0.53472 -0.51843 -0.48461 -0.46949 -0.46306 -0.45408 -0.45041 -0.44610 -0.43910 -0.43399 -0.42842 -0.42155 -0.41485 -0.41137 -0.39590 -0.38098 -0.37464 -0.37277 -0.36380 -0.36229 -0.35934 -0.35056 -0.34947 -0.33818 -0.33572 -0.32428 -0.31473 -0.29874 -0.29482 -0.28189 -0.26608 -0.26334 -0.24529 -0.03777 -0.02693 -0.02460 0.00298 0.00529 0.00934 0.01682 0.02029 0.02509 0.03197 0.03679 0.04110 0.04594 0.04720 0.05123 0.05436 0.06502 0.06862 0.07130 0.07605 0.07731 0.08242 0.08381 0.09001 0.09426 0.09665 0.10143 0.10369 0.10570 0.11356 0.11580 0.11994 0.12384 0.12585 0.12747 0.12917 0.13669 0.14001 0.14268 0.14566 0.14857 0.15222 0.15774 0.16429 0.16670 0.16979 0.17277 0.17556 0.17990 0.18043 0.18158 0.18804 0.18920 0.19345 0.19750 0.19843 0.19972 0.20192 0.20717 0.20840 0.21539 0.21759 0.21811 0.21913 0.22557 0.22611 0.22950 0.23316 0.24028 0.24088 0.24328 0.24742 0.24877 0.25085 0.25472 0.25919 0.26481 0.26589 0.26822 0.27348 0.27493 0.27911 0.28211 0.28508 0.28929 0.29126 0.29611 0.29982 0.30144 0.30804 0.31165 0.31683 0.32248 0.32539 0.33112 0.33780 0.33958 0.34389 0.34912 0.35344 0.35484 0.35809 0.36704 0.37361 0.37717 0.39231 0.40152 0.40616 0.41546 0.41972 0.43717 0.44036 0.45008 0.45572 0.46064 0.46210 0.46542 0.47365 0.48465 0.48766 0.50563 0.51148 0.51616 0.51832 0.52712 0.54026 0.54281 0.55115 0.55852 0.56041 0.57321 0.58408 0.58796 0.59581 0.60198 0.60814 0.61097 0.61208 0.61838 0.62557 0.63029 0.63829 0.64570 0.64608 0.65241 0.65363 0.66334 0.66747 0.67034 0.67609 0.68492 0.69142 0.69666 0.70478 0.70969 0.71432 0.71549 0.71966 0.73010 0.73936 0.74593 0.75229 0.75925 0.76418 0.76812 0.77386 0.78216 0.78479 0.78948 0.80325 0.81357 0.81823 0.82723 0.83673 0.84771 0.85063 0.85463 0.86414 0.86755 0.87576 0.88063 0.88755 0.89514 0.89776 0.92148 0.92716 0.93449 0.94254 0.94677 0.95563 0.97096 0.97675 0.97913 0.98590 1.00486 1.00656 1.02255 1.02809 1.04366 1.04611 1.06186 1.07640 1.08493 1.09976 1.10943 1.11518 1.14410 1.15114 1.16267 1.17891 1.18867 1.19996 1.21765 1.22760 1.24088 1.24462 1.24877 1.26686 1.27181 1.28556 1.29341 1.29792 1.30975 1.32443 1.35010 1.35227 1.37782 1.39152 1.40824 1.41012 1.41814 1.42868 1.44465 1.46895 1.49627 1.49982 1.51619 1.52911 1.54778 1.56469 1.56897 1.57131 1.57565 1.58256 1.59375 1.59665 1.60335 1.60638 1.60844 1.61681 1.63085 1.63734 1.64484 1.64802 1.65544 1.67126 1.67730 1.68050 1.69542 1.69781 1.70548 1.71272 1.72510 1.73480 1.75280 1.75671 1.75764 1.77305 1.78342 1.80201 1.80543 1.81023 1.82488 1.82694 1.83226 1.83818 1.84367 1.85492 1.86311 1.86898 1.87695 1.88811 1.89146 1.91168 1.92152 1.94722 1.95553 1.97493 1.98307 2.00465 2.01824 2.03819 2.04303 2.06421 2.08833 2.09374 2.10142 2.11567 2.12605 2.13522 2.15524 2.17712 2.19509 2.21639 2.22377 2.23834 2.24466 2.25173 2.27169 2.27574 2.29522 2.29659 2.31374 2.32534 2.34363 2.35019 2.35875 2.36285 2.38354 2.40599 2.42143 2.42906 2.44949 2.46304 2.46936 2.48047 2.50341 2.52287 2.53814 2.54239 2.55199 2.56515 2.56891 2.57756 2.58238 2.59181 2.60004 2.62093 2.62972 2.64806 2.66410 2.67114 2.69267 2.69809 2.70646 2.72121 2.73559 2.75032 2.75420 2.76641 2.77366 2.77886 2.78669 2.79587 2.80154 2.81138 2.82629 2.83117 2.83955 2.86564 2.87707 2.88531 2.90552 2.91687 2.93476 2.93683 2.96438 2.97147 3.00626 3.02163 3.03190 3.05202 3.06439 3.07063 3.07482 3.10509 3.12625 3.12672 3.14472 3.17508 3.17738 3.19862 3.21016 3.21957 3.26260 3.30596 3.33807 3.36429 3.37918 3.40572 3.42149 3.44542 3.45349 3.51845 3.56574 3.59629 3.67971 3.73677 3.79188 3.79679 3.81632 3.82940 3.84353 3.85481 3.87892 3.89695 3.91808 3.96516 4.02442 4.07306 4.09239 4.11898 4.13652 4.16291 4.21551 4.24699 4.30094 4.36663 4.37917 4.83031 4.86936 4.99241 5.03286 5.16015 5.30721 5.40637 5.74651 5.80757 9.77076 9.84387 23.44568 23.79927 23.85691 23.87734 23.88796 23.90245 23.95951 23.96188 23.97596 23.98054 23.98705 24.00307 24.02413 24.15802 25.80495 25.93519 26.18574 26.31603 26.60686 26.83177 35.65231 49.92117 50.04960 215.76407 215.84878 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 0.595344 0.361485 -0.400641 -0.280081 0.052649 0.822079 -0.414912 -0.535342 -0.332247 -0.298596 -0.395625 -0.467436 -0.453244 -0.514869 -0.034547 0.057056 0.232131 -0.128895 -0.881979 0.153528 0.161269 0.151556 0.166717 0.149701 0.151981 0.150979 0.159150 0.147074 0.153574 0.172083 0.162737 0.170619 0.325929 0.171036 0.175832 0.293906 -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 0.595344 0.361485 -0.400641 0.013825 0.378578 0.822079 -0.100115 -0.217069 -0.030565 0.011533 -0.094977 0.038003 -0.453244 -0.514869 -0.034547 0.228092 0.232131 0.046936 -0.881979 0.00000 4.17040304e-01 1.00269568e+00 1.85188399e+00 3.14341465e+02 -1.81067860e+00 2.88589254e+02 7.81616502e+00 8.06707440e+00 2.08247214e+02 -16.1440 -12.1585 -5.7645 -0.0018 -0.0016 -0.0010 27.0577 33.7922 47.0521 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 25.6344 32.2243 46.9184 58.8682 103.5497 121.6077 149.5133 179.9012 207.2213 214.7660 238.2834 251.1804 257.6446 267.9719 302.0447 326.6233 340.4037 351.6437 365.9180 381.6205 396.4384 418.2231 438.4118 453.0442 475.8751 507.8347 513.3912 552.4866 557.6481 571.6241 578.3826 609.6639 710.4319 739.7256 771.7287 790.3314 803.5365 829.3143 845.6058 860.8092 887.6052 893.3986 935.2042 948.3495 955.3007 973.2611 981.3881 1001.1555 1036.5269 1065.3663 1086.9266 1101.8647 1114.8176 1127.3227 1157.2542 1159.6362 1184.7151 1187.1370 1228.1738 1259.4637 1278.4244 1288.5126 1301.7618 1312.1555 1321.0616 1325.1475 1351.3579 1369.2778 1378.3846 1379.9939 1385.0101 1410.5205 1420.5377 1472.6824 1480.5871 1484.7825 1487.3417 1488.1514 1491.3480 1494.9178 1501.1178 1527.5383 1604.1216 1627.6836 1675.7545 2996.5238 3012.9080 3016.2582 3017.1878 3020.1211 3022.3102 3044.5213 3048.2584 3055.5690 3060.7534 3076.6704 3088.1208 3090.7431 3191.0411 3204.6593 3606.5665 3741.9816 5.3564 5.4794 7.2478 8.0692 9.5030 4.2355 4.2890 4.4051 3.6956 17.1888 2.6553 5.1592 1.1420 6.1962 2.2334 2.7871 2.7913 1.4770 3.8196 5.7889 2.9326 1.8182 2.7451 2.1545 2.6147 4.8076 6.4576 3.7878 1.9665 3.8756 4.4026 3.9590 6.6546 7.2636 5.9558 2.7597 1.4873 1.5786 4.1854 2.3192 1.9424 2.3389 3.1830 1.4738 2.9308 1.8207 2.2573 1.5503 1.6806 1.7016 1.9176 3.4268 3.4715 1.2327 1.5031 1.4544 1.5108 2.3364 2.0909 2.0653 2.0679 1.2990 1.2798 3.3424 3.5821 1.7829 1.3660 1.4025 1.4197 1.4280 1.4367 1.2346 3.9421 1.0960 1.1051 1.1303 1.0961 1.0940 3.2216 1.1964 1.2347 1.3004 6.0236 6.8739 8.5170 1.0661 1.0644 1.0590 1.0580 1.0600 1.0506 1.0951 1.0927 1.1035 1.1022 1.0969 1.1025 1.1029 1.0895 1.0961 1.0774 1.0664 0.0021 0.0034 0.0094 0.0165 0.0600 0.0369 0.0565 0.0840 0.0935 0.4671 0.0888 0.1918 0.0447 0.2622 0.1200 0.1752 0.1906 0.1076 0.3013 0.4967 0.2715 0.1874 0.3109 0.2605 0.3489 0.7305 1.0028 0.6812 0.3603 0.7461 0.8677 0.8670 1.9789 2.3418 2.0899 1.0156 0.5658 0.6397 1.7633 1.0125 0.9016 1.0999 1.6402 0.7810 1.5759 1.0161 1.2809 0.9155 1.0639 1.1379 1.3348 2.4513 2.5420 0.9230 1.1860 1.1523 1.2494 1.9400 1.8582 1.9302 1.9913 1.2707 1.2778 3.3906 3.6833 1.8447 1.4697 1.5493 1.5892 1.6023 1.6237 1.4473 4.6868 1.4005 1.4273 1.4682 1.4286 1.4275 4.2216 1.5753 1.6392 1.7877 9.1324 10.7299 14.0915 5.6403 5.6930 5.6764 5.6746 5.6967 5.6540 5.9807 5.9822 6.0700 6.0837 6.1175 6.1945 6.2075 6.5363 6.6322 8.2572 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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) 0 1-A -1669.6717759 3.171E-9 8.9E-6 0.2895216 0.3077962 -1669.3639798 -1669.3630356 -1669.4294001 7.7376868,-2.5172676,-5.2204192,3.7101045,-0.9098082,-5.5164256 C01 [X(C14H17Cl2N1O2)] 0.7144882 2.0141019 0.2041955 -0.2636596 0.2319066 -0.3191225 0.2473532 -0.2692937 0.326731 -0.322898 0.320729 -0.4602591 -0.450876 -0.2236455 0.3067022 -0.2617352 -0.2596201 0.2865135 0.3046173 0.2726985 -0.3981435 -1.0183792 -0.4485622 -0.2399495 0.0991509 -1.4229357 -0.4617402 0.0254981 -0.4546215 -0.7122032 -2.210665 0.1027255 -0.0851314 0.0115129 -0.4119241 -0.036842 -0.0328897 -0.0420253 -0.4150014 -1.3285197 0.5101843 0.2758762 0.4781125 -0.9428432 -0.2474693 0.3320261 -0.2484098 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0.000004238 0.000006864 0.000022650 0.000011777 -0.000004772 -0.000018173 -0.000005071 -0.000004947 -0.000010559 -0.000017192 -0.000004325 -0.000009601 -0.000012062 -0.000001559 0.000002160 -0.000011518 -0.000005708 -0.000016130 -0.000012865 -0.000005924 -0.000020257 -0.000009533 0.000000323 -0.000006075 0.000007284 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:-.6496,-.627,1.7393;-3.8442,-.546,1.5846;.9072,-1.0089,-1.3408;-4.8485,1.2074,-.6461;.7291,1.0217,-.3674;2.9902,.1795,-.9067;3.5427,.8808,.358;3.6769,-1.1977,-1.0406;3.3834,.0352,1.6276;3.5378,-2.0632,.2198;4.0561,-1.3343,1.4662;3.2847,1.0388,-2.1551;1.4588,-.0128,-.8771;-.6915,1.0507,-.4041;-1.4554,.3179,.5115;-1.3476,1.8232,-1.3619;-2.8536,.3546,.4499;-2.7305,1.8714,-1.4226;-3.4985,1.1307,-.5251;3.0975,1.8723,.4922;4.6097,1.061,.1797;4.74,-1.0116,-1.2346;3.2794,-1.7242,-1.9113;2.3178,-.1049,1.8435;3.8101,.5709,2.4819;4.0805,-3.0038,.0782;2.4843,-2.3265,.3637;5.1413,-1.1918,1.3773;3.889,-1.9456,2.3594;2.9008,.5611,-3.0612;2.832,2.0314,-2.0717;4.365,1.1674,-2.2689;1.2028,1.8595,-.0614;-.7514,2.3838,-2.0721;-3.2398,2.4679,-2.1694;-5.2935,.6286,-.0097; Gaussian 16 17-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:-.6496,-.627,1.7393;-3.8442,-.546,1.5846;.9072,-1.0089,-1.3408;-4.8485,1.2074,-.6461;.7291,1.0217,-.3674;2.9902,.1795,-.9067;3.5427,.8808,.358;3.6769,-1.1977,-1.0406;3.3834,.0352,1.6276;3.5378,-2.0632,.2198;4.0561,-1.3343,1.4662;3.2847,1.0388,-2.1551;1.4588,-.0128,-.8771;-.6915,1.0507,-.4041;-1.4554,.3179,.5115;-1.3476,1.8232,-1.3619;-2.8536,.3546,.4499;-2.7305,1.8714,-1.4226;-3.4985,1.1307,-.5251;3.0975,1.8723,.4922;4.6097,1.061,.1797;4.74,-1.0116,-1.2346;3.2794,-1.7242,-1.9113;2.3178,-.1049,1.8435;3.8101,.5709,2.4819;4.0805,-3.0038,.0782;2.4843,-2.3266,.3637;5.1413,-1.1918,1.3773;3.889,-1.9456,2.3594;2.9008,.5611,-3.0612;2.832,2.0314,-2.0717;4.365,1.1674,-2.2689;1.2028,1.8595,-.0614;-.7514,2.3838,-2.0721;-3.2398,2.4679,-2.1694;-5.2935,.6286,-.0097; 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 CONF8 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 1757.4643963901 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 -0.0443872572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.199402 0.000000 3.472297 5.599006 0.000000 5.165824 3.009808 6.206696 0.000000 3.009514 5.213812 2.258904 5.587703 0.000000 4.571642 7.310454 2.437124 7.910145 2.472389 0.000000 4.664415 7.622806 3.660937 8.457370 2.908955 1.548022 0.000000 5.174193 7.992755 2.792321 8.866974 3.750789 1.544702 2.508796 0.000000 4.088474 7.251052 4.004127 8.620193 3.463855 2.568683 1.533824 2.953874 0.000000 4.680379 7.658903 3.235240 9.043018 4.213042 2.568685 2.947223 1.535186 2.531584 0.000000 4.766403 7.940451 4.230903 9.498106 4.470062 3.009662 2.529528 2.538921 1.534306 1.534084 0.000000 5.781028 8.204843 3.241682 8.273782 3.118877 1.543941 2.531223 2.529403 3.914883 3.914863 4.397767 0.000000 3.415836 5.870788 1.229411 6.428379 1.364685 1.543763 2.581970 2.520110 3.159111 3.119199 3.739437 2.464413 0.000000 2.722277 4.055168 2.770430 4.166978 1.421433 3.816651 4.305603 4.954161 4.665215 5.288909 5.632621 4.344725 2.445088 0.000000 1.746285 2.757659 3.282290 3.693873 2.457601 4.668366 5.031984 5.571931 4.973817 5.539513 5.832446 5.486263 3.244954 1.399604 0.000000 4.013495 4.530878 3.620133 3.626090 2.438064 4.661056 5.268824 5.871513 5.875044 6.439898 6.867867 4.764724 3.388433 1.394435 2.405687 0.000000 2.735600 1.755042 4.382861 2.430681 3.734796 6.001736 6.418513 6.875939 6.355178 6.837254 7.185316 6.703203 4.526821 2.426597 1.400042 2.776251 0.000000 4.535407 4.016006 4.640640 2.351658 3.715424 5.987906 6.595769 7.114772 7.074949 7.580851 8.042349 6.116552 4.625740 2.422424 2.789317 1.385073 2.412955 0.000000 4.041412 2.716984 4.965184 1.357642 4.231937 6.569114 7.100701 7.561286 7.293422 7.762999 8.192241 6.976880 5.099550 2.810674 2.430944 2.409605 1.403166 1.394298 0.000000 4.673579 7.431662 4.056892 8.054661 2.659246 2.198599 1.095051 3.479888 2.178498 3.969327 3.485619 2.781739 2.848488 3.979365 4.810938 4.816523 6.141701 6.134502 6.715057 0.000000 5.739458 8.719213 4.506068 9.495296 3.919101 2.140091 1.096665 2.731469 2.156998 3.303191 2.774702 2.684687 3.492576 5.333255 6.119374 6.200485 7.501446 7.556566 8.138996 1.744206 0.000000 6.167670 9.047332 3.834263 9.859534 4.579710 2.141979 2.747946 1.096555 3.335975 2.160152 2.804648 2.677572 3.448493 5.868948 6.572622 6.716484 7.897261 8.009698 8.541967 3.741177 2.512622 0.000000 5.474349 8.022247 2.542541 8.732616 4.053130 2.171865 3.464837 1.092461 3.953542 2.173296 3.487518 2.773714 2.704333 5.073482 5.697260 5.856205 6.892799 7.020397 7.484087 4.329499 3.728215 1.760406 0.000000 3.014820 6.183271 3.598201 7.699141 2.946387 2.845427 2.163026 3.370341 1.096145 2.821298 2.162279 4.269882 2.854487 3.929842 4.023677 5.237118 5.375561 6.329208 6.400500 2.518528 3.062659 4.020438 4.200683 0.000000 4.677136 7.787303 5.053320 9.228310 4.220690 3.508281 2.163045 3.943806 1.094980 3.482812 2.173061 4.690109 4.141561 5.368849 5.627775 6.553241 6.969981 7.727631 7.922827 2.481979 2.485853 4.145085 4.984973 1.758183 0.000000 5.548183 8.432737 4.007861 9.898770 5.256890 3.505997 3.931635 2.162536 3.481663 1.095153 2.171224 4.686526 4.090495 6.280433 6.470484 7.405257 7.713509 8.509364 8.654376 4.991346 4.100390 2.475330 2.497481 3.824520 4.316202 0.000000 3.821243 6.686599 2.669978 8.202307 3.850435 2.854847 3.377500 2.160746 2.825512 1.095461 2.161161 4.279117 2.818638 4.699056 4.747171 5.906039 5.973981 6.928731 6.966728 4.245302 4.003360 3.061400 2.484166 2.674563 3.826234 1.757309 0.000000 5.829658 9.011120 5.034802 10.471251 5.235552 3.424066 2.809002 2.826750 2.158371 2.161127 1.098138 4.571709 4.475885 6.498048 6.822395 7.661545 8.195714 8.898766 9.146529 3.788008 2.606168 2.648690 3.816438 3.061182 2.469721 2.469069 3.061856 0.000000 4.766792 7.896972 4.843562 9.763118 5.121040 3.998876 3.480563 3.487694 2.171302 2.171454 1.095192 5.445418 4.485153 6.131591 6.091013 7.448073 7.375598 8.525894 8.506389 4.323064 3.782862 3.809639 4.319693 2.474468 2.520749 2.521946 2.470046 1.760964 0.000000 6.087833 8.264680 3.065744 8.142651 3.490707 2.189873 3.493540 2.789003 4.742845 4.249345 5.042236 1.093870 2.679395 4.494942 5.639120 4.746501 6.744136 6.009409 6.907000 3.792693 3.697804 3.031905 2.586105 4.983916 5.617208 4.894467 4.499105 5.271875 6.053317 0.000000 5.806218 8.036410 3.671789 7.855058 2.888980 2.193582 2.780673 3.493418 4.239584 4.744904 5.034164 1.094139 2.737059 4.019662 5.290602 4.244505 6.441716 5.602479 6.578588 2.582536 3.028312 3.687962 3.785517 4.489637 4.881105 5.615498 5.004372 5.255239 6.047168 1.773575 0.000000 6.665676 9.229103 4.189694 9.355401 4.105629 2.172907 2.767404 2.752437 4.174731 4.161030 4.506061 1.093803 3.431616 5.390632 6.506032 5.821131 7.756264 7.180299 8.054524 3.118767 2.463105 2.441030 3.109289 4.766668 4.820129 4.794673 4.761883 4.411720 5.598060 1.771775 1.770663 0.000000 3.585572 5.828239 3.154684 6.114375 1.009894 2.594598 2.570757 4.052980 3.306949 4.573686 4.547007 3.064618 2.058257 2.088082 3.125772 2.863032 4.356612 4.162169 4.779958 1.973994 3.507489 4.704455 4.536274 2.954777 3.863547 5.652648 4.398406 5.185788 5.249263 3.683501 2.593329 3.918088 0.000000 4.858150 5.614318 3.846556 4.494831 2.636922 4.496347 5.157865 5.788039 6.024998 6.589785 7.032490 4.255185 3.472258 2.136031 3.382050 1.083465 3.859637 2.144929 3.392541 4.653158 5.963376 6.510473 5.757532 5.562893 6.695773 7.549654 6.212090 7.707646 7.740498 4.199950 3.600736 5.262692 2.852522 0.000000 5.618333 4.852053 5.474691 2.549095 4.592503 6.756046 7.410006 7.908958 8.012609 8.495536 8.994680 6.679184 5.468113 3.408554 3.872238 2.155964 3.387666 1.083009 2.135166 6.899305 8.313324 8.755452 7.755015 7.321887 8.656486 9.411572 7.884686 9.808954 9.529373 6.491368 6.088213 7.715760 4.954833 2.491630 0.000000 5.118765 2.454011 6.550034 0.968471 6.046083 8.344285 8.847469 9.212357 8.849956 9.235304 9.666810 8.851997 6.837945 4.638138 3.885856 4.338939 2.497965 3.179688 1.933927 8.497566 9.914449 10.240275 9.091094 7.868010 9.438664 10.053592 8.328668 10.682894 9.826422 8.744354 8.499652 9.933833 6.612115 5.288157 3.502231 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:-.7371,-1.8301,.2558;-3.8992,-1.7681,-.2273;1.0212,.5378,-1.5766;-5.0147,1.0273,-.2161;.5118,.8867,.5962;2.8934,.9295,-.0663;3.2746,.3084,1.2994;3.7702,.28,-1.1598;3.1656,-1.2215,1.3111;3.6844,-1.2527,-1.1665;4.029,-1.8444,.2063;3.1331,2.4544,-.0354;1.4039,.7425,-.4264;-.8951,.884,.3939;-1.5985,-.3118,.2091;-1.5991,2.0876,.3822;-2.983,-.2889,.0022;-2.9701,2.1169,.1873;-3.6755,.9313,-.0149;2.6901,.7466,2.1152;4.3145,.5945,1.4984;4.8062,.5823,-.9656;3.4968,.6823,-2.138;2.1196,-1.5156,1.1663;3.4676,-1.6039,2.2917;4.3587,-1.6526,-1.9312;2.6712,-1.5575,-1.4504;5.0873,-1.6525,.428;3.9002,-2.9319,.1933;2.8683,2.9139,-.9922;2.5436,2.9347,.7513;4.1897,2.6586,.1602;.8479,1.1283,1.5174;-1.0489,3.0108,.5198;-3.516,3.0521,.1738;-5.4091,.1597,-.3885; 0.6459720 0.1795567 0.1541909 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= 1.83D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 8.60D-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 -1669.67177592780 -1669.67177593 1 1.664207430591e+03 -7.447267082563e+03 2.355970431564e+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. PT290.100S 2024-09-17T06:58:08.000 -101.57788 -101.56826 -19.17324 -19.09914 -14.34853 -10.28034 -10.26594 -10.26122 -10.25783 -10.23392 -10.19528 -10.18981 -10.18966 -10.16432 -10.15923 -10.15668 -10.15621 -10.15439 -10.15265 -9.49229 -9.48304 -7.25692 -7.24784 -7.24696 -7.24692 -7.23789 -7.23719 -1.08705 -1.05091 -0.95152 -0.91596 -0.87006 -0.85198 -0.83724 -0.77313 -0.75311 -0.74922 -0.73594 -0.67570 -0.65996 -0.63507 -0.61136 -0.60495 -0.58252 -0.57388 -0.56366 -0.53472 -0.51843 -0.48461 -0.46949 -0.46306 -0.45408 -0.45041 -0.44610 -0.43910 -0.43399 -0.42842 -0.42155 -0.41485 -0.41137 -0.39590 -0.38098 -0.37464 -0.37277 -0.36380 -0.36229 -0.35934 -0.35056 -0.34947 -0.33818 -0.33572 -0.32428 -0.31473 -0.29874 -0.29482 -0.28189 -0.26608 -0.26334 -0.24529 -0.03777 -0.02693 -0.02460 0.00298 0.00529 0.00934 0.01682 0.02029 0.02509 0.03197 0.03679 0.04110 0.04594 0.04720 0.05123 0.05436 0.06502 0.06862 0.07130 0.07605 0.07731 0.08242 0.08381 0.09001 0.09426 0.09665 0.10143 0.10369 0.10570 0.11356 0.11580 0.11994 0.12384 0.12585 0.12747 0.12917 0.13669 0.14001 0.14268 0.14566 0.14857 0.15222 0.15774 0.16429 0.16670 0.16979 0.17277 0.17556 0.17990 0.18043 0.18158 0.18804 0.18920 0.19345 0.19750 0.19843 0.19972 0.20192 0.20717 0.20840 0.21539 0.21759 0.21811 0.21913 0.22557 0.22611 0.22950 0.23316 0.24028 0.24088 0.24328 0.24742 0.24877 0.25085 0.25472 0.25919 0.26481 0.26589 0.26822 0.27348 0.27493 0.27911 0.28211 0.28508 0.28929 0.29126 0.29611 0.29982 0.30144 0.30804 0.31165 0.31683 0.32248 0.32539 0.33112 0.33780 0.33958 0.34389 0.34912 0.35344 0.35484 0.35809 0.36704 0.37361 0.37717 0.39231 0.40152 0.40616 0.41546 0.41972 0.43717 0.44036 0.45008 0.45572 0.46064 0.46210 0.46542 0.47365 0.48465 0.48766 0.50563 0.51148 0.51616 0.51832 0.52712 0.54026 0.54281 0.55115 0.55852 0.56041 0.57321 0.58408 0.58796 0.59581 0.60198 0.60814 0.61097 0.61208 0.61838 0.62557 0.63029 0.63829 0.64570 0.64608 0.65241 0.65363 0.66334 0.66747 0.67034 0.67609 0.68492 0.69142 0.69666 0.70478 0.70969 0.71432 0.71549 0.71966 0.73010 0.73936 0.74593 0.75229 0.75925 0.76418 0.76812 0.77386 0.78216 0.78479 0.78948 0.80325 0.81357 0.81823 0.82723 0.83673 0.84771 0.85063 0.85463 0.86414 0.86755 0.87576 0.88063 0.88755 0.89514 0.89776 0.92148 0.92716 0.93449 0.94254 0.94677 0.95563 0.97096 0.97675 0.97913 0.98590 1.00486 1.00656 1.02255 1.02809 1.04366 1.04611 1.06186 1.07640 1.08493 1.09976 1.10943 1.11518 1.14410 1.15114 1.16267 1.17891 1.18867 1.19996 1.21765 1.22760 1.24088 1.24462 1.24877 1.26686 1.27181 1.28556 1.29341 1.29792 1.30975 1.32443 1.35010 1.35227 1.37782 1.39152 1.40824 1.41012 1.41814 1.42868 1.44465 1.46895 1.49627 1.49982 1.51619 1.52911 1.54778 1.56469 1.56897 1.57131 1.57565 1.58256 1.59375 1.59665 1.60335 1.60638 1.60844 1.61681 1.63085 1.63734 1.64484 1.64802 1.65544 1.67126 1.67730 1.68050 1.69542 1.69781 1.70548 1.71272 1.72510 1.73480 1.75280 1.75671 1.75764 1.77305 1.78342 1.80201 1.80543 1.81023 1.82488 1.82694 1.83226 1.83818 1.84367 1.85492 1.86311 1.86898 1.87695 1.88811 1.89146 1.91168 1.92152 1.94722 1.95553 1.97493 1.98307 2.00465 2.01824 2.03819 2.04303 2.06421 2.08833 2.09374 2.10142 2.11567 2.12605 2.13522 2.15524 2.17712 2.19509 2.21639 2.22377 2.23834 2.24466 2.25173 2.27169 2.27574 2.29522 2.29659 2.31374 2.32534 2.34363 2.35019 2.35875 2.36285 2.38354 2.40599 2.42143 2.42906 2.44949 2.46304 2.46936 2.48047 2.50341 2.52287 2.53814 2.54239 2.55199 2.56515 2.56891 2.57756 2.58238 2.59181 2.60004 2.62093 2.62972 2.64806 2.66410 2.67114 2.69267 2.69809 2.70646 2.72121 2.73559 2.75032 2.75420 2.76641 2.77366 2.77886 2.78669 2.79587 2.80154 2.81138 2.82629 2.83117 2.83955 2.86564 2.87707 2.88531 2.90552 2.91687 2.93476 2.93683 2.96438 2.97147 3.00626 3.02163 3.03190 3.05202 3.06439 3.07063 3.07482 3.10509 3.12625 3.12672 3.14472 3.17508 3.17738 3.19862 3.21016 3.21957 3.26260 3.30596 3.33807 3.36429 3.37918 3.40572 3.42149 3.44542 3.45349 3.51845 3.56574 3.59629 3.67971 3.73677 3.79188 3.79679 3.81632 3.82940 3.84353 3.85481 3.87892 3.89695 3.91808 3.96516 4.02442 4.07306 4.09239 4.11898 4.13652 4.16291 4.21551 4.24699 4.30094 4.36663 4.37917 4.83031 4.86936 4.99241 5.03286 5.16015 5.30721 5.40637 5.74651 5.80757 9.77076 9.84387 23.44568 23.79927 23.85691 23.87734 23.88796 23.90245 23.95951 23.96188 23.97596 23.98054 23.98705 24.00307 24.02413 24.15802 25.80495 25.93519 26.18574 26.31603 26.60686 26.83177 35.65231 49.92117 50.04960 215.76407 215.84878 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 0.595344 0.361485 -0.400641 -0.280081 0.052650 0.822079 -0.414912 -0.535342 -0.332247 -0.298596 -0.395625 -0.467436 -0.453245 -0.514869 -0.034547 0.057056 0.232131 -0.128895 -0.881979 0.153528 0.161269 0.151556 0.166717 0.149701 0.151981 0.150979 0.159150 0.147074 0.153574 0.172083 0.162737 0.170619 0.325929 0.171036 0.175832 0.293906 -0.00000 1.0600 2.5486 4.7070 5.4566 -114.8411 -122.2098 -133.7165 3.4774 6.2098 4.9843 8.7480 1.3794 -10.1273 3.4774 6.2098 4.9843 -29.7083 13.2531 13.7463 -7.9136 -21.1276 -6.3850 -6.2648 -4.1401 4.2751 -0.7142 -6640.7947 -1676.4321 -608.9194 244.1234 83.1817 -13.1281 13.5091 27.2654 8.5425 -1468.4654 -1282.2822 -401.4605 20.0548 -0.8009 13.8808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction FenhexamidCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.6717759 RMSD=4.070e-09 Dipole=0.7144878,2.0141022,0.2041951 Quadrupole=7.7376898,-2.517269,-5.2204208,3.7101021,-0.9098045,-5.5164286 PG=C01 [X(C14H17Cl2N1O2)] 0 -0.6495941424 -0.6269523295 1.739323637 0 -3.8442298565 -0.5460239317 1.5846351776 0 0.9072270845 -1.0088793094 -1.3408201479 0 -4.8485222819 1.2073619395 -0.6460550745 0 0.7291385459 1.0217178405 -0.3673700772 0 2.9902239144 0.1794863194 -0.9066717784 0 3.5426889885 0.8808157847 0.3579588456 0 3.676928784 -1.1976906356 -1.0405567032 0 3.3833651751 0.0351569859 1.6276414931 0 3.5377895316 -2.063161084 0.2197597185 0 4.0561073886 -1.3343104566 1.4661695051 0 3.2847275601 1.03877843 -2.155125638 0 1.4587681625 -0.0127898001 -0.8770761895 0 -0.6915227133 1.0507144954 -0.4041470997 0 -1.4553542517 0.3179275452 0.5115356508 0 -1.3475511865 1.8232382941 -1.3618965058 0 -2.8535584778 0.354634979 0.4499306149 0 -2.7304521678 1.8714220259 -1.4226489715 0 -3.498452621 1.1306753144 -0.5251319246 0 3.0975365229 1.8722560485 0.4922030002 0 4.6096641373 1.0610272003 0.1797386694 0 4.7400174011 -1.0116284653 -1.2346069819 0 3.2794304635 -1.7241964403 -1.9113365156 0 2.3178482347 -0.1048717839 1.8435113323 0 3.8101399568 0.5709310458 2.4819190048 0 4.0804834953 -3.0038045019 0.0782177561 0 2.4842561808 -2.3265499117 0.3637343821 0 5.1413276595 -1.1918148723 1.3772970709 0 3.8890159472 -1.945602234 2.3593931048 0 2.9008128843 0.5610657292 -3.0611898699 0 2.8320024477 2.0313625926 -2.0717141078 0 4.3649677009 1.1674218639 -2.2688713721 0 1.2027933383 1.8595121833 -0.061365885 0 -0.7514471869 2.3837673069 -2.0720824705 0 -3.2397512209 2.4679285059 -2.1694440563 0 -5.2935405724 0.6286420818 -0.00967552 Gaussian 16 17-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:-.6496,-.627,1.7393;-3.8442,-.546,1.5846;.9072,-1.0089,-1.3408;-4.8485,1.2074,-.6461;.7291,1.0217,-.3674;2.9902,.1795,-.9067;3.5427,.8808,.358;3.6769,-1.1977,-1.0406;3.3834,.0352,1.6276;3.5378,-2.0632,.2198;4.0561,-1.3343,1.4662;3.2847,1.0388,-2.1551;1.4588,-.0128,-.8771;-.6915,1.0507,-.4041;-1.4554,.3179,.5115;-1.3476,1.8232,-1.3619;-2.8536,.3546,.4499;-2.7305,1.8714,-1.4226;-3.4985,1.1307,-.5251;3.0975,1.8723,.4922;4.6097,1.061,.1797;4.74,-1.0116,-1.2346;3.2794,-1.7242,-1.9113;2.3178,-.1049,1.8435;3.8101,.5709,2.4819;4.0805,-3.0038,.0782;2.4843,-2.3266,.3637;5.1413,-1.1918,1.3773;3.889,-1.9456,2.3594;2.9008,.5611,-3.0612;2.832,2.0314,-2.0717;4.365,1.1674,-2.2689;1.2028,1.8595,-.0614;-.7514,2.3838,-2.0721;-3.2398,2.4679,-2.1694;-5.2935,.6286,-.0097; 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 CONF8 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 1757.4643963901 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 -0.0443872572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.199402 0.000000 3.472297 5.599006 0.000000 5.165824 3.009808 6.206696 0.000000 3.009514 5.213812 2.258904 5.587703 0.000000 4.571642 7.310454 2.437124 7.910145 2.472389 0.000000 4.664415 7.622806 3.660937 8.457370 2.908955 1.548022 0.000000 5.174193 7.992755 2.792321 8.866974 3.750789 1.544702 2.508796 0.000000 4.088474 7.251052 4.004127 8.620193 3.463855 2.568683 1.533824 2.953874 0.000000 4.680379 7.658903 3.235240 9.043018 4.213042 2.568685 2.947223 1.535186 2.531584 0.000000 4.766403 7.940451 4.230903 9.498106 4.470062 3.009662 2.529528 2.538921 1.534306 1.534084 0.000000 5.781028 8.204843 3.241682 8.273782 3.118877 1.543941 2.531223 2.529403 3.914883 3.914863 4.397767 0.000000 3.415836 5.870788 1.229411 6.428379 1.364685 1.543763 2.581970 2.520110 3.159111 3.119199 3.739437 2.464413 0.000000 2.722277 4.055168 2.770430 4.166978 1.421433 3.816651 4.305603 4.954161 4.665215 5.288909 5.632621 4.344725 2.445088 0.000000 1.746285 2.757659 3.282290 3.693873 2.457601 4.668366 5.031984 5.571931 4.973817 5.539513 5.832446 5.486263 3.244954 1.399604 0.000000 4.013495 4.530878 3.620133 3.626090 2.438064 4.661056 5.268824 5.871513 5.875044 6.439898 6.867867 4.764724 3.388433 1.394435 2.405687 0.000000 2.735600 1.755042 4.382861 2.430681 3.734796 6.001736 6.418513 6.875939 6.355178 6.837254 7.185316 6.703203 4.526821 2.426597 1.400042 2.776251 0.000000 4.535407 4.016006 4.640640 2.351658 3.715424 5.987906 6.595769 7.114772 7.074949 7.580851 8.042349 6.116552 4.625740 2.422424 2.789317 1.385073 2.412955 0.000000 4.041412 2.716984 4.965184 1.357642 4.231937 6.569114 7.100701 7.561286 7.293422 7.762999 8.192241 6.976880 5.099550 2.810674 2.430944 2.409605 1.403166 1.394298 0.000000 4.673579 7.431662 4.056892 8.054661 2.659246 2.198599 1.095051 3.479888 2.178498 3.969327 3.485619 2.781739 2.848488 3.979365 4.810938 4.816523 6.141701 6.134502 6.715057 0.000000 5.739458 8.719213 4.506068 9.495296 3.919101 2.140091 1.096665 2.731469 2.156998 3.303191 2.774702 2.684687 3.492576 5.333255 6.119374 6.200485 7.501446 7.556566 8.138996 1.744206 0.000000 6.167670 9.047332 3.834263 9.859534 4.579710 2.141979 2.747946 1.096555 3.335975 2.160152 2.804648 2.677572 3.448493 5.868948 6.572622 6.716484 7.897261 8.009698 8.541967 3.741177 2.512622 0.000000 5.474349 8.022247 2.542541 8.732616 4.053130 2.171865 3.464837 1.092461 3.953542 2.173296 3.487518 2.773714 2.704333 5.073482 5.697260 5.856205 6.892799 7.020397 7.484087 4.329499 3.728215 1.760406 0.000000 3.014820 6.183271 3.598201 7.699141 2.946387 2.845427 2.163026 3.370341 1.096145 2.821298 2.162279 4.269882 2.854487 3.929842 4.023677 5.237118 5.375561 6.329208 6.400500 2.518528 3.062659 4.020438 4.200683 0.000000 4.677136 7.787303 5.053320 9.228310 4.220690 3.508281 2.163045 3.943806 1.094980 3.482812 2.173061 4.690109 4.141561 5.368849 5.627775 6.553241 6.969981 7.727631 7.922827 2.481979 2.485853 4.145085 4.984973 1.758183 0.000000 5.548183 8.432737 4.007861 9.898770 5.256890 3.505997 3.931635 2.162536 3.481663 1.095153 2.171224 4.686526 4.090495 6.280433 6.470484 7.405257 7.713509 8.509364 8.654376 4.991346 4.100390 2.475330 2.497481 3.824520 4.316202 0.000000 3.821243 6.686599 2.669978 8.202307 3.850435 2.854847 3.377500 2.160746 2.825512 1.095461 2.161161 4.279117 2.818638 4.699056 4.747171 5.906039 5.973981 6.928731 6.966728 4.245302 4.003360 3.061400 2.484166 2.674563 3.826234 1.757309 0.000000 5.829658 9.011120 5.034802 10.471251 5.235552 3.424066 2.809002 2.826750 2.158371 2.161127 1.098138 4.571709 4.475885 6.498048 6.822395 7.661545 8.195714 8.898766 9.146529 3.788008 2.606168 2.648690 3.816438 3.061182 2.469721 2.469069 3.061856 0.000000 4.766792 7.896972 4.843562 9.763118 5.121040 3.998876 3.480563 3.487694 2.171302 2.171454 1.095192 5.445418 4.485153 6.131591 6.091013 7.448073 7.375598 8.525894 8.506389 4.323064 3.782862 3.809639 4.319693 2.474468 2.520749 2.521946 2.470046 1.760964 0.000000 6.087833 8.264680 3.065744 8.142651 3.490707 2.189873 3.493540 2.789003 4.742845 4.249345 5.042236 1.093870 2.679395 4.494942 5.639120 4.746501 6.744136 6.009409 6.907000 3.792693 3.697804 3.031905 2.586105 4.983916 5.617208 4.894467 4.499105 5.271875 6.053317 0.000000 5.806218 8.036410 3.671789 7.855058 2.888980 2.193582 2.780673 3.493418 4.239584 4.744904 5.034164 1.094139 2.737059 4.019662 5.290602 4.244505 6.441716 5.602479 6.578588 2.582536 3.028312 3.687962 3.785517 4.489637 4.881105 5.615498 5.004372 5.255239 6.047168 1.773575 0.000000 6.665676 9.229103 4.189694 9.355401 4.105629 2.172907 2.767404 2.752437 4.174731 4.161030 4.506061 1.093803 3.431616 5.390632 6.506032 5.821131 7.756264 7.180299 8.054524 3.118767 2.463105 2.441030 3.109289 4.766668 4.820129 4.794673 4.761883 4.411720 5.598060 1.771775 1.770663 0.000000 3.585572 5.828239 3.154684 6.114375 1.009894 2.594598 2.570757 4.052980 3.306949 4.573686 4.547007 3.064618 2.058257 2.088082 3.125772 2.863032 4.356612 4.162169 4.779958 1.973994 3.507489 4.704455 4.536274 2.954777 3.863547 5.652648 4.398406 5.185788 5.249263 3.683501 2.593329 3.918088 0.000000 4.858150 5.614318 3.846556 4.494831 2.636922 4.496347 5.157865 5.788039 6.024998 6.589785 7.032490 4.255185 3.472258 2.136031 3.382050 1.083465 3.859637 2.144929 3.392541 4.653158 5.963376 6.510473 5.757532 5.562893 6.695773 7.549654 6.212090 7.707646 7.740498 4.199950 3.600736 5.262692 2.852522 0.000000 5.618333 4.852053 5.474691 2.549095 4.592503 6.756046 7.410006 7.908958 8.012609 8.495536 8.994680 6.679184 5.468113 3.408554 3.872238 2.155964 3.387666 1.083009 2.135166 6.899305 8.313324 8.755452 7.755015 7.321887 8.656486 9.411572 7.884686 9.808954 9.529373 6.491368 6.088213 7.715760 4.954833 2.491630 0.000000 5.118765 2.454011 6.550034 0.968471 6.046083 8.344285 8.847469 9.212357 8.849956 9.235304 9.666810 8.851997 6.837945 4.638138 3.885856 4.338939 2.497965 3.179688 1.933927 8.497566 9.914449 10.240275 9.091094 7.868010 9.438664 10.053592 8.328668 10.682894 9.826422 8.744354 8.499652 9.933833 6.612115 5.288157 3.502231 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:-.7371,-1.8301,.2558;-3.8992,-1.7681,-.2273;1.0212,.5378,-1.5766;-5.0147,1.0273,-.2161;.5118,.8867,.5962;2.8934,.9295,-.0663;3.2746,.3084,1.2994;3.7702,.28,-1.1598;3.1656,-1.2215,1.3111;3.6844,-1.2527,-1.1665;4.029,-1.8444,.2063;3.1331,2.4544,-.0354;1.4039,.7425,-.4264;-.8951,.884,.3939;-1.5985,-.3118,.2091;-1.5991,2.0876,.3822;-2.983,-.2889,.0022;-2.9701,2.1169,.1873;-3.6755,.9313,-.0149;2.6901,.7466,2.1152;4.3145,.5945,1.4984;4.8062,.5823,-.9656;3.4968,.6823,-2.138;2.1196,-1.5156,1.1663;3.4676,-1.6039,2.2917;4.3587,-1.6526,-1.9312;2.6712,-1.5575,-1.4504;5.0873,-1.6525,.428;3.9002,-2.9319,.1933;2.8683,2.9139,-.9922;2.5436,2.9347,.7513;4.1897,2.6586,.1602;.8479,1.1283,1.5174;-1.0489,3.0108,.5198;-3.516,3.0521,.1738;-5.4091,.1597,-.3885; 0.6459720 0.1795567 0.1541909 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= 1.83D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 8.60D-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 -1669.67177592780 -1669.67177593 1 1.664207430591e+03 -7.447267082563e+03 2.355970431564e+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 4.8252 256.95 0.0458 0.000 78 81 -0.25678 78 82 -0.16425 79 80 0.62706 -1669.49445373 2 Singlet-A 5.0065 247.64 0.0026 0.000 79 81 -0.44133 79 82 0.53802 3 Singlet-A 5.3908 229.99 0.0072 0.000 77 81 0.11666 77 82 -0.11488 78 80 0.14438 78 81 -0.37270 78 82 0.50624 79 81 0.17772 4 Singlet-A 5.4204 228.74 0.0524 0.000 77 82 0.10813 77 84 -0.11485 78 80 0.31198 78 81 0.18476 78 82 -0.15308 79 81 0.38870 79 82 0.35447 5 Singlet-A 5.4872 225.95 0.0169 0.000 77 80 0.64399 77 81 0.10162 77 84 -0.12950 79 81 -0.13755 79 82 -0.11943 6 Singlet-A 5.5140 224.85 0.0038 0.000 77 80 -0.19931 77 81 0.44376 77 82 0.16124 77 84 -0.34486 77 85 0.15577 78 80 -0.16999 78 81 0.11467 78 84 -0.10955 7 Singlet-A 5.7301 216.37 0.0111 0.000 76 80 0.65575 78 81 0.15164 78 82 0.13443 8 Singlet-A 5.8483 212.00 0.3826 0.000 76 81 -0.30383 76 82 -0.23148 77 80 -0.14787 77 82 -0.13924 78 80 0.47706 79 81 -0.15240 79 82 -0.10968 79 84 0.13124 9 Singlet-A 5.9183 209.49 0.0394 0.000 77 82 0.62132 77 84 0.19114 77 85 -0.11849 78 82 0.13720 10 Singlet-A 5.9419 208.66 0.0142 0.000 77 81 0.42261 77 82 -0.15893 77 84 0.33101 77 85 -0.11361 78 81 0.11851 79 83 -0.26815 79 84 0.20128 PT14140.700S 2024-09-17T07:27:44.000 -101.57788 -101.56826 -19.17324 -19.09914 -14.34853 -10.28034 -10.26594 -10.26122 -10.25783 -10.23392 -10.19528 -10.18981 -10.18966 -10.16432 -10.15923 -10.15668 -10.15621 -10.15439 -10.15265 -9.49229 -9.48304 -7.25692 -7.24784 -7.24696 -7.24692 -7.23789 -7.23719 -1.08705 -1.05091 -0.95152 -0.91596 -0.87006 -0.85198 -0.83724 -0.77313 -0.75311 -0.74922 -0.73594 -0.67570 -0.65996 -0.63507 -0.61136 -0.60495 -0.58252 -0.57388 -0.56366 -0.53472 -0.51843 -0.48461 -0.46949 -0.46306 -0.45408 -0.45041 -0.44610 -0.43910 -0.43399 -0.42842 -0.42155 -0.41485 -0.41137 -0.39590 -0.38098 -0.37464 -0.37277 -0.36380 -0.36229 -0.35934 -0.35056 -0.34947 -0.33818 -0.33572 -0.32428 -0.31473 -0.29874 -0.29482 -0.28189 -0.26608 -0.26334 -0.24529 -0.03777 -0.02693 -0.02460 0.00298 0.00529 0.00934 0.01682 0.02029 0.02509 0.03197 0.03679 0.04110 0.04594 0.04720 0.05123 0.05436 0.06502 0.06862 0.07130 0.07605 0.07731 0.08242 0.08381 0.09001 0.09426 0.09665 0.10143 0.10369 0.10570 0.11356 0.11580 0.11994 0.12384 0.12585 0.12747 0.12917 0.13669 0.14001 0.14268 0.14566 0.14857 0.15222 0.15774 0.16429 0.16670 0.16979 0.17277 0.17556 0.17990 0.18043 0.18158 0.18804 0.18920 0.19345 0.19750 0.19843 0.19972 0.20192 0.20717 0.20840 0.21539 0.21759 0.21811 0.21913 0.22557 0.22611 0.22950 0.23316 0.24028 0.24088 0.24328 0.24742 0.24877 0.25085 0.25472 0.25919 0.26481 0.26589 0.26822 0.27348 0.27493 0.27911 0.28211 0.28508 0.28929 0.29126 0.29611 0.29982 0.30144 0.30804 0.31165 0.31683 0.32248 0.32539 0.33112 0.33780 0.33958 0.34389 0.34912 0.35344 0.35484 0.35809 0.36704 0.37361 0.37717 0.39231 0.40152 0.40616 0.41546 0.41972 0.43717 0.44036 0.45008 0.45572 0.46064 0.46210 0.46542 0.47365 0.48465 0.48766 0.50563 0.51148 0.51616 0.51832 0.52712 0.54026 0.54281 0.55115 0.55852 0.56041 0.57321 0.58408 0.58796 0.59581 0.60198 0.60814 0.61097 0.61208 0.61838 0.62557 0.63029 0.63829 0.64570 0.64608 0.65241 0.65363 0.66334 0.66747 0.67034 0.67609 0.68492 0.69142 0.69666 0.70478 0.70969 0.71432 0.71549 0.71966 0.73010 0.73936 0.74593 0.75229 0.75925 0.76418 0.76812 0.77386 0.78216 0.78479 0.78948 0.80325 0.81357 0.81823 0.82723 0.83673 0.84771 0.85063 0.85463 0.86414 0.86755 0.87576 0.88063 0.88755 0.89514 0.89776 0.92148 0.92716 0.93449 0.94254 0.94677 0.95563 0.97096 0.97675 0.97913 0.98590 1.00486 1.00656 1.02255 1.02809 1.04366 1.04611 1.06186 1.07640 1.08493 1.09976 1.10943 1.11518 1.14410 1.15114 1.16267 1.17891 1.18867 1.19996 1.21765 1.22760 1.24088 1.24462 1.24877 1.26686 1.27181 1.28556 1.29341 1.29792 1.30975 1.32443 1.35010 1.35227 1.37782 1.39152 1.40824 1.41012 1.41814 1.42868 1.44465 1.46895 1.49627 1.49982 1.51619 1.52911 1.54778 1.56469 1.56897 1.57131 1.57565 1.58256 1.59375 1.59665 1.60335 1.60638 1.60844 1.61681 1.63085 1.63734 1.64484 1.64802 1.65544 1.67126 1.67730 1.68050 1.69542 1.69781 1.70548 1.71272 1.72510 1.73480 1.75280 1.75671 1.75764 1.77305 1.78342 1.80201 1.80543 1.81023 1.82488 1.82694 1.83226 1.83818 1.84367 1.85492 1.86311 1.86898 1.87695 1.88811 1.89146 1.91168 1.92152 1.94722 1.95553 1.97493 1.98307 2.00465 2.01824 2.03819 2.04303 2.06421 2.08833 2.09374 2.10142 2.11567 2.12605 2.13522 2.15524 2.17712 2.19509 2.21639 2.22377 2.23834 2.24466 2.25173 2.27169 2.27574 2.29522 2.29659 2.31374 2.32534 2.34363 2.35019 2.35875 2.36285 2.38354 2.40599 2.42143 2.42906 2.44949 2.46304 2.46936 2.48047 2.50341 2.52287 2.53814 2.54239 2.55199 2.56515 2.56891 2.57756 2.58238 2.59181 2.60004 2.62093 2.62972 2.64806 2.66410 2.67114 2.69267 2.69809 2.70646 2.72121 2.73559 2.75032 2.75420 2.76641 2.77366 2.77886 2.78669 2.79587 2.80154 2.81138 2.82629 2.83117 2.83955 2.86564 2.87707 2.88531 2.90552 2.91687 2.93476 2.93683 2.96438 2.97147 3.00626 3.02163 3.03190 3.05202 3.06439 3.07063 3.07482 3.10509 3.12625 3.12672 3.14472 3.17508 3.17738 3.19862 3.21016 3.21957 3.26260 3.30596 3.33807 3.36429 3.37918 3.40572 3.42149 3.44542 3.45349 3.51845 3.56574 3.59629 3.67971 3.73677 3.79188 3.79679 3.81632 3.82940 3.84353 3.85481 3.87892 3.89695 3.91808 3.96516 4.02442 4.07306 4.09239 4.11898 4.13652 4.16291 4.21551 4.24699 4.30094 4.36663 4.37917 4.83031 4.86936 4.99241 5.03286 5.16015 5.30721 5.40637 5.74651 5.80757 9.77076 9.84387 23.44568 23.79927 23.85691 23.87734 23.88796 23.90245 23.95951 23.96188 23.97596 23.98054 23.98705 24.00307 24.02413 24.15802 25.80495 25.93519 26.18574 26.31603 26.60686 26.83177 35.65231 49.92117 50.04960 215.76407 215.84878 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 0.595344 0.361485 -0.400641 -0.280081 0.052650 0.822079 -0.414912 -0.535342 -0.332247 -0.298596 -0.395625 -0.467436 -0.453245 -0.514869 -0.034547 0.057056 0.232131 -0.128895 -0.881979 0.153528 0.161269 0.151556 0.166717 0.149701 0.151981 0.150979 0.159150 0.147074 0.153574 0.172083 0.162737 0.170619 0.325929 0.171036 0.175832 0.293906 0.00000 1.0600 2.5486 4.7070 5.4566 -114.8411 -122.2098 -133.7165 3.4774 6.2098 4.9843 8.7480 1.3794 -10.1273 3.4774 6.2098 4.9843 -29.7083 13.2531 13.7463 -7.9136 -21.1276 -6.3850 -6.2648 -4.1401 4.2751 -0.7142 -6640.7947 -1676.4321 -608.9194 244.1234 83.1817 -13.1281 13.5091 27.2654 8.5425 -1468.4654 -1282.2822 -401.4605 20.0548 -0.8009 13.8808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Fenhexamid CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.6717759 RMSD=4.094e-09 PG=C01 [X(C14H17Cl2N1O2)] 0 -0.6495941424 -0.6269523295 1.739323637 0 -3.8442298565 -0.5460239317 1.5846351776 0 0.9072270845 -1.0088793094 -1.3408201479 0 -4.8485222819 1.2073619395 -0.6460550745 0 0.7291385459 1.0217178405 -0.3673700772 0 2.9902239144 0.1794863194 -0.9066717784 0 3.5426889885 0.8808157847 0.3579588456 0 3.676928784 -1.1976906356 -1.0405567032 0 3.3833651751 0.0351569859 1.6276414931 0 3.5377895316 -2.063161084 0.2197597185 0 4.0561073886 -1.3343104566 1.4661695051 0 3.2847275601 1.03877843 -2.155125638 0 1.4587681625 -0.0127898001 -0.8770761895 0 -0.6915227133 1.0507144954 -0.4041470997 0 -1.4553542517 0.3179275452 0.5115356508 0 -1.3475511865 1.8232382941 -1.3618965058 0 -2.8535584778 0.354634979 0.4499306149 0 -2.7304521678 1.8714220259 -1.4226489715 0 -3.498452621 1.1306753144 -0.5251319246 0 3.0975365229 1.8722560485 0.4922030002 0 4.6096641373 1.0610272003 0.1797386694 0 4.7400174011 -1.0116284653 -1.2346069819 0 3.2794304635 -1.7241964403 -1.9113365156 0 2.3178482347 -0.1048717839 1.8435113323 0 3.8101399568 0.5709310458 2.4819190048 0 4.0804834953 -3.0038045019 0.0782177561 0 2.4842561808 -2.3265499117 0.3637343821 0 5.1413276595 -1.1918148723 1.3772970709 0 3.8890159472 -1.945602234 2.3593931048 0 2.9008128843 0.5610657292 -3.0611898699 0 2.8320024477 2.0313625926 -2.0717141078 0 4.3649677009 1.1674218639 -2.2688713721 0 1.2027933383 1.8595121833 -0.061365885 0 -0.7514471869 2.3837673069 -2.0720824705 0 -3.2397512209 2.4679285059 -2.1694440563 0 -5.2935405724 0.6286420818 -0.00967552 Gaussian 16 17-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:-.6496,-.627,1.7393;-3.8442,-.546,1.5846;.9072,-1.0089,-1.3408;-4.8485,1.2074,-.6461;.7291,1.0217,-.3674;2.9902,.1795,-.9067;3.5427,.8808,.358;3.6769,-1.1977,-1.0406;3.3834,.0352,1.6276;3.5378,-2.0632,.2198;4.0561,-1.3343,1.4662;3.2847,1.0388,-2.1551;1.4588,-.0128,-.8771;-.6915,1.0507,-.4041;-1.4554,.3179,.5115;-1.3476,1.8232,-1.3619;-2.8536,.3546,.4499;-2.7305,1.8714,-1.4226;-3.4985,1.1307,-.5251;3.0975,1.8723,.4922;4.6097,1.061,.1797;4.74,-1.0116,-1.2346;3.2794,-1.7242,-1.9113;2.3178,-.1049,1.8435;3.8101,.5709,2.4819;4.0805,-3.0038,.0782;2.4843,-2.3266,.3637;5.1413,-1.1918,1.3773;3.889,-1.9456,2.3594;2.9008,.5611,-3.0612;2.832,2.0314,-2.0717;4.365,1.1674,-2.2689;1.2028,1.8595,-.0614;-.7514,2.3838,-2.0721;-3.2398,2.4679,-2.1694;-5.2935,.6286,-.0097; 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 CONF8 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 1757.4643963901 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 -0.0443872572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.199402 0.000000 3.472297 5.599006 0.000000 5.165824 3.009808 6.206696 0.000000 3.009514 5.213812 2.258904 5.587703 0.000000 4.571642 7.310454 2.437124 7.910145 2.472389 0.000000 4.664415 7.622806 3.660937 8.457370 2.908955 1.548022 0.000000 5.174193 7.992755 2.792321 8.866974 3.750789 1.544702 2.508796 0.000000 4.088474 7.251052 4.004127 8.620193 3.463855 2.568683 1.533824 2.953874 0.000000 4.680379 7.658903 3.235240 9.043018 4.213042 2.568685 2.947223 1.535186 2.531584 0.000000 4.766403 7.940451 4.230903 9.498106 4.470062 3.009662 2.529528 2.538921 1.534306 1.534084 0.000000 5.781028 8.204843 3.241682 8.273782 3.118877 1.543941 2.531223 2.529403 3.914883 3.914863 4.397767 0.000000 3.415836 5.870788 1.229411 6.428379 1.364685 1.543763 2.581970 2.520110 3.159111 3.119199 3.739437 2.464413 0.000000 2.722277 4.055168 2.770430 4.166978 1.421433 3.816651 4.305603 4.954161 4.665215 5.288909 5.632621 4.344725 2.445088 0.000000 1.746285 2.757659 3.282290 3.693873 2.457601 4.668366 5.031984 5.571931 4.973817 5.539513 5.832446 5.486263 3.244954 1.399604 0.000000 4.013495 4.530878 3.620133 3.626090 2.438064 4.661056 5.268824 5.871513 5.875044 6.439898 6.867867 4.764724 3.388433 1.394435 2.405687 0.000000 2.735600 1.755042 4.382861 2.430681 3.734796 6.001736 6.418513 6.875939 6.355178 6.837254 7.185316 6.703203 4.526821 2.426597 1.400042 2.776251 0.000000 4.535407 4.016006 4.640640 2.351658 3.715424 5.987906 6.595769 7.114772 7.074949 7.580851 8.042349 6.116552 4.625740 2.422424 2.789317 1.385073 2.412955 0.000000 4.041412 2.716984 4.965184 1.357642 4.231937 6.569114 7.100701 7.561286 7.293422 7.762999 8.192241 6.976880 5.099550 2.810674 2.430944 2.409605 1.403166 1.394298 0.000000 4.673579 7.431662 4.056892 8.054661 2.659246 2.198599 1.095051 3.479888 2.178498 3.969327 3.485619 2.781739 2.848488 3.979365 4.810938 4.816523 6.141701 6.134502 6.715057 0.000000 5.739458 8.719213 4.506068 9.495296 3.919101 2.140091 1.096665 2.731469 2.156998 3.303191 2.774702 2.684687 3.492576 5.333255 6.119374 6.200485 7.501446 7.556566 8.138996 1.744206 0.000000 6.167670 9.047332 3.834263 9.859534 4.579710 2.141979 2.747946 1.096555 3.335975 2.160152 2.804648 2.677572 3.448493 5.868948 6.572622 6.716484 7.897261 8.009698 8.541967 3.741177 2.512622 0.000000 5.474349 8.022247 2.542541 8.732616 4.053130 2.171865 3.464837 1.092461 3.953542 2.173296 3.487518 2.773714 2.704333 5.073482 5.697260 5.856205 6.892799 7.020397 7.484087 4.329499 3.728215 1.760406 0.000000 3.014820 6.183271 3.598201 7.699141 2.946387 2.845427 2.163026 3.370341 1.096145 2.821298 2.162279 4.269882 2.854487 3.929842 4.023677 5.237118 5.375561 6.329208 6.400500 2.518528 3.062659 4.020438 4.200683 0.000000 4.677136 7.787303 5.053320 9.228310 4.220690 3.508281 2.163045 3.943806 1.094980 3.482812 2.173061 4.690109 4.141561 5.368849 5.627775 6.553241 6.969981 7.727631 7.922827 2.481979 2.485853 4.145085 4.984973 1.758183 0.000000 5.548183 8.432737 4.007861 9.898770 5.256890 3.505997 3.931635 2.162536 3.481663 1.095153 2.171224 4.686526 4.090495 6.280433 6.470484 7.405257 7.713509 8.509364 8.654376 4.991346 4.100390 2.475330 2.497481 3.824520 4.316202 0.000000 3.821243 6.686599 2.669978 8.202307 3.850435 2.854847 3.377500 2.160746 2.825512 1.095461 2.161161 4.279117 2.818638 4.699056 4.747171 5.906039 5.973981 6.928731 6.966728 4.245302 4.003360 3.061400 2.484166 2.674563 3.826234 1.757309 0.000000 5.829658 9.011120 5.034802 10.471251 5.235552 3.424066 2.809002 2.826750 2.158371 2.161127 1.098138 4.571709 4.475885 6.498048 6.822395 7.661545 8.195714 8.898766 9.146529 3.788008 2.606168 2.648690 3.816438 3.061182 2.469721 2.469069 3.061856 0.000000 4.766792 7.896972 4.843562 9.763118 5.121040 3.998876 3.480563 3.487694 2.171302 2.171454 1.095192 5.445418 4.485153 6.131591 6.091013 7.448073 7.375598 8.525894 8.506389 4.323064 3.782862 3.809639 4.319693 2.474468 2.520749 2.521946 2.470046 1.760964 0.000000 6.087833 8.264680 3.065744 8.142651 3.490707 2.189873 3.493540 2.789003 4.742845 4.249345 5.042236 1.093870 2.679395 4.494942 5.639120 4.746501 6.744136 6.009409 6.907000 3.792693 3.697804 3.031905 2.586105 4.983916 5.617208 4.894467 4.499105 5.271875 6.053317 0.000000 5.806218 8.036410 3.671789 7.855058 2.888980 2.193582 2.780673 3.493418 4.239584 4.744904 5.034164 1.094139 2.737059 4.019662 5.290602 4.244505 6.441716 5.602479 6.578588 2.582536 3.028312 3.687962 3.785517 4.489637 4.881105 5.615498 5.004372 5.255239 6.047168 1.773575 0.000000 6.665676 9.229103 4.189694 9.355401 4.105629 2.172907 2.767404 2.752437 4.174731 4.161030 4.506061 1.093803 3.431616 5.390632 6.506032 5.821131 7.756264 7.180299 8.054524 3.118767 2.463105 2.441030 3.109289 4.766668 4.820129 4.794673 4.761883 4.411720 5.598060 1.771775 1.770663 0.000000 3.585572 5.828239 3.154684 6.114375 1.009894 2.594598 2.570757 4.052980 3.306949 4.573686 4.547007 3.064618 2.058257 2.088082 3.125772 2.863032 4.356612 4.162169 4.779958 1.973994 3.507489 4.704455 4.536274 2.954777 3.863547 5.652648 4.398406 5.185788 5.249263 3.683501 2.593329 3.918088 0.000000 4.858150 5.614318 3.846556 4.494831 2.636922 4.496347 5.157865 5.788039 6.024998 6.589785 7.032490 4.255185 3.472258 2.136031 3.382050 1.083465 3.859637 2.144929 3.392541 4.653158 5.963376 6.510473 5.757532 5.562893 6.695773 7.549654 6.212090 7.707646 7.740498 4.199950 3.600736 5.262692 2.852522 0.000000 5.618333 4.852053 5.474691 2.549095 4.592503 6.756046 7.410006 7.908958 8.012609 8.495536 8.994680 6.679184 5.468113 3.408554 3.872238 2.155964 3.387666 1.083009 2.135166 6.899305 8.313324 8.755452 7.755015 7.321887 8.656486 9.411572 7.884686 9.808954 9.529373 6.491368 6.088213 7.715760 4.954833 2.491630 0.000000 5.118765 2.454011 6.550034 0.968471 6.046083 8.344285 8.847469 9.212357 8.849956 9.235304 9.666810 8.851997 6.837945 4.638138 3.885856 4.338939 2.497965 3.179688 1.933927 8.497566 9.914449 10.240275 9.091094 7.868010 9.438664 10.053592 8.328668 10.682894 9.826422 8.744354 8.499652 9.933833 6.612115 5.288157 3.502231 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:-.7371,-1.8301,.2558;-3.8992,-1.7681,-.2273;1.0212,.5378,-1.5766;-5.0147,1.0273,-.2161;.5118,.8867,.5962;2.8934,.9295,-.0663;3.2746,.3084,1.2994;3.7702,.28,-1.1598;3.1656,-1.2215,1.3111;3.6844,-1.2527,-1.1665;4.029,-1.8444,.2063;3.1331,2.4544,-.0354;1.4039,.7425,-.4264;-.8951,.884,.3939;-1.5985,-.3118,.2091;-1.5991,2.0876,.3822;-2.983,-.2889,.0022;-2.9701,2.1169,.1873;-3.6755,.9313,-.0149;2.6901,.7466,2.1152;4.3145,.5945,1.4984;4.8062,.5823,-.9656;3.4968,.6823,-2.138;2.1196,-1.5156,1.1663;3.4676,-1.6039,2.2917;4.3587,-1.6526,-1.9312;2.6712,-1.5575,-1.4504;5.0873,-1.6525,.428;3.9002,-2.9319,.1933;2.8683,2.9139,-.9922;2.5436,2.9347,.7513;4.1897,2.6586,.1602;.8479,1.1283,1.5174;-1.0489,3.0108,.5198;-3.516,3.0521,.1738;-5.4091,.1597,-.3885; 0.6459720 0.1795567 0.1541909 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= 1.40D-06 NBF= 910 NBsUse= 907 1.00D-06 EigRej= 7.90D-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= 1004 1004 1004 1004 1004 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.67622645473 -1669.73088794363 -0.054661488901 -1669.73065873345 0.000229210178 -1669.73128450842 -0.000625774970 -1669.73131417734 -0.000029668920 -1669.73131691930 -0.000002741959 -1669.73131720435 -0.000000285048 -1669.73131722815 -0.000000023802 -1669.73131723458 -0.000000006426 -1669.73131723457 0.000000000007 -1669.73131723473 -0.000000000161 -1669.73131723473 -0.000000000000 -1669.73131723 12 1.663980283299e+03 -7.447434409537e+03 2.356305364523e+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. PT12836.100S 2024-09-17T07:54:34.000 -101.57512 -101.56582 -19.17219 -19.09784 -14.34676 -10.27735 -10.26307 -10.25830 -10.25485 -10.23125 -10.19326 -10.18831 -10.18769 -10.16309 -10.15798 -10.15559 -10.15506 -10.15345 -10.15162 -9.48956 -9.48067 -7.25347 -7.24471 -7.24469 -7.24452 -7.23594 -7.23524 -1.08321 -1.04708 -0.94843 -0.91203 -0.86620 -0.84915 -0.83588 -0.77186 -0.75080 -0.74658 -0.73507 -0.67501 -0.65738 -0.63254 -0.60993 -0.60367 -0.58051 -0.57135 -0.56232 -0.53270 -0.51589 -0.48362 -0.46688 -0.46207 -0.45156 -0.44927 -0.44495 -0.43808 -0.43304 -0.42728 -0.42016 -0.41397 -0.41059 -0.39505 -0.37922 -0.37407 -0.37195 -0.36291 -0.36144 -0.35833 -0.34938 -0.34839 -0.33748 -0.33509 -0.32308 -0.31434 -0.29824 -0.29435 -0.28107 -0.26531 -0.26218 -0.24411 -0.03871 -0.02703 -0.02478 0.00161 0.00549 0.00893 0.01526 0.01900 0.02358 0.02977 0.03478 0.03994 0.04423 0.04552 0.04952 0.05322 0.06345 0.06647 0.06972 0.07417 0.07545 0.08043 0.08085 0.08756 0.09193 0.09426 0.09935 0.10070 0.10364 0.11099 0.11237 0.11711 0.12004 0.12300 0.12308 0.12587 0.13346 0.13748 0.13937 0.14216 0.14575 0.14886 0.15446 0.16084 0.16283 0.16570 0.16989 0.17117 0.17482 0.17560 0.17789 0.18270 0.18361 0.18877 0.18988 0.19285 0.19315 0.19469 0.20097 0.20277 0.20601 0.20997 0.21123 0.21237 0.21389 0.21803 0.21909 0.22728 0.23070 0.23127 0.23444 0.23694 0.23973 0.24243 0.24418 0.24687 0.25364 0.25447 0.25714 0.25952 0.26140 0.26471 0.27012 0.27323 0.27787 0.27983 0.28161 0.28765 0.28913 0.29513 0.29703 0.30197 0.30380 0.30516 0.30937 0.31070 0.31461 0.32049 0.32509 0.32938 0.33080 0.33853 0.34260 0.34660 0.34754 0.35172 0.35524 0.36257 0.36825 0.37104 0.37475 0.38153 0.38501 0.39185 0.39264 0.39529 0.39786 0.40166 0.40948 0.41387 0.41458 0.41793 0.42200 0.42534 0.43309 0.43403 0.44016 0.44534 0.45053 0.45423 0.45805 0.46411 0.46935 0.47218 0.47739 0.48308 0.48602 0.49873 0.49926 0.50290 0.50749 0.51504 0.51825 0.51978 0.52652 0.52919 0.53380 0.53854 0.54228 0.54655 0.55182 0.55547 0.55767 0.56431 0.56563 0.56920 0.57059 0.57328 0.57863 0.58703 0.59002 0.59154 0.59503 0.59856 0.60807 0.61082 0.61276 0.61958 0.62565 0.63060 0.63223 0.63451 0.64013 0.64586 0.64819 0.64996 0.65422 0.65489 0.66798 0.67190 0.67295 0.68026 0.68560 0.68891 0.69137 0.70170 0.70327 0.70754 0.71171 0.71461 0.71873 0.72576 0.72670 0.73902 0.74657 0.74935 0.75345 0.75796 0.76292 0.76477 0.76719 0.77153 0.77972 0.78498 0.79684 0.80628 0.80919 0.82071 0.82907 0.84286 0.84828 0.85248 0.86102 0.86505 0.87029 0.87409 0.87716 0.89180 0.89686 0.90209 0.91117 0.91475 0.92380 0.92906 0.93283 0.94302 0.94526 0.94847 0.96028 0.96624 0.97058 0.98015 0.98277 0.99416 1.00387 1.00967 1.01340 1.01764 1.03146 1.03682 1.04729 1.05695 1.06357 1.06732 1.07072 1.07614 1.08377 1.08966 1.09600 1.10347 1.10814 1.11144 1.11593 1.12314 1.12867 1.13525 1.13802 1.13970 1.15119 1.15376 1.15724 1.15929 1.16864 1.16962 1.17557 1.18095 1.18372 1.19041 1.19369 1.20340 1.20456 1.20991 1.21734 1.22526 1.22768 1.23097 1.24180 1.24257 1.24631 1.25264 1.26224 1.27240 1.27284 1.27649 1.29181 1.29391 1.29768 1.30858 1.31113 1.31285 1.31767 1.31987 1.32646 1.33167 1.33184 1.33683 1.34514 1.34661 1.34943 1.35525 1.36222 1.36699 1.37336 1.37889 1.38616 1.39021 1.39489 1.40004 1.41489 1.41583 1.41818 1.43022 1.43155 1.43716 1.44325 1.44812 1.45543 1.46044 1.46431 1.46929 1.47753 1.48448 1.49143 1.49746 1.50279 1.50585 1.51059 1.51459 1.51782 1.52668 1.53401 1.53662 1.54703 1.55231 1.55568 1.56363 1.56773 1.57118 1.57587 1.57902 1.58551 1.59390 1.60608 1.60927 1.61721 1.61953 1.62781 1.63500 1.64093 1.64166 1.65592 1.66213 1.66317 1.68176 1.69668 1.70849 1.71527 1.73098 1.73758 1.74077 1.75006 1.76310 1.77381 1.78270 1.78916 1.80728 1.81578 1.82666 1.83658 1.84014 1.84981 1.86049 1.86967 1.88375 1.89516 1.90513 1.92467 1.94454 1.94873 1.95375 1.95818 1.97211 1.97881 1.98888 1.99658 2.00280 2.00914 2.02622 2.03077 2.04244 2.05293 2.05649 2.06160 2.06924 2.07342 2.08041 2.08891 2.10665 2.11545 2.12555 2.13347 2.14436 2.15303 2.16147 2.16632 2.17630 2.18335 2.19223 2.20118 2.20703 2.21118 2.22236 2.23426 2.24221 2.24967 2.25202 2.26446 2.26873 2.28950 2.29049 2.29173 2.30658 2.32762 2.33265 2.34089 2.36062 2.36452 2.37042 2.37947 2.39677 2.40219 2.40796 2.42747 2.43912 2.45825 2.47515 2.50827 2.50861 2.51816 2.53069 2.54990 2.55128 2.56615 2.59924 2.60817 2.63264 2.63829 2.65876 2.67203 2.69809 2.71239 2.73241 2.74144 2.75140 2.77440 2.78698 2.79238 2.80279 2.81091 2.81585 2.82089 2.83168 2.83391 2.85874 2.86298 2.86666 2.87248 2.88376 2.88813 2.89776 2.90366 2.91518 2.92035 2.93018 2.93294 2.94242 2.95578 2.96164 2.96494 2.97152 2.98357 2.98789 3.00405 3.02767 3.02980 3.04091 3.05530 3.06141 3.06774 3.07759 3.09803 3.10415 3.10948 3.11790 3.13536 3.14328 3.14749 3.15219 3.17397 3.17667 3.18440 3.19933 3.20457 3.20983 3.21847 3.22521 3.24198 3.24840 3.24997 3.25737 3.26820 3.27714 3.28760 3.29774 3.30726 3.31109 3.31340 3.32253 3.32774 3.34024 3.35361 3.35473 3.35860 3.36593 3.37853 3.38640 3.40399 3.41620 3.41771 3.42885 3.43651 3.44359 3.45476 3.46582 3.47609 3.48636 3.49693 3.50617 3.52039 3.52312 3.53490 3.55225 3.56000 3.58038 3.58473 3.60168 3.60411 3.60874 3.61846 3.62686 3.64257 3.68323 3.68658 3.69437 3.72098 3.72819 3.73827 3.73921 3.75635 3.77417 3.78238 3.79889 3.80479 3.81427 3.83364 3.84466 3.86033 3.87185 3.87589 3.88684 3.90642 3.92292 3.93308 3.94456 3.94764 3.96071 3.97276 3.99214 4.01544 4.02228 4.03741 4.04664 4.05632 4.06738 4.08155 4.08726 4.09730 4.11310 4.12523 4.13312 4.15202 4.16483 4.19494 4.19802 4.22499 4.22880 4.24446 4.28759 4.29894 4.31175 4.32238 4.33746 4.33920 4.35365 4.35979 4.36471 4.37358 4.37709 4.37983 4.38736 4.39608 4.41565 4.42270 4.43636 4.43781 4.44665 4.45455 4.47584 4.49324 4.50085 4.52359 4.52681 4.53401 4.53720 4.55406 4.56919 4.58468 4.60056 4.61388 4.62682 4.63986 4.64265 4.65810 4.66090 4.67892 4.69287 4.70140 4.71721 4.73054 4.73811 4.76588 4.77818 4.78685 4.79176 4.80254 4.81519 4.81716 4.83031 4.85045 4.86336 4.88257 4.88528 4.90805 4.92161 4.95606 4.97154 4.99917 5.04197 5.05760 5.08632 5.11831 5.14231 5.16251 5.18908 5.19983 5.20306 5.22091 5.22799 5.24240 5.24719 5.26035 5.28387 5.30148 5.30897 5.35404 5.38130 5.40094 5.46423 5.48296 5.50964 5.52510 5.55070 5.56609 5.56992 5.57554 5.59035 5.59834 5.62325 5.63472 5.64163 5.65417 5.68728 5.73440 5.78413 5.82753 5.82960 5.85118 5.85961 5.88178 5.90314 5.91114 5.91880 5.93692 5.94591 5.95725 5.98700 6.04977 6.24228 6.32778 6.37145 6.40401 6.56616 6.72833 6.76023 6.97935 7.06667 7.09660 7.11357 7.14625 7.17264 7.18563 7.20541 7.22251 7.28159 7.28324 7.29368 7.30219 7.31883 7.33519 7.35522 7.36190 7.37235 7.38098 7.38186 7.39339 7.41379 7.43679 7.45794 7.46941 7.48813 7.51471 7.53946 7.56919 7.58907 7.60063 7.62587 7.64345 7.65830 7.66293 7.70121 7.74749 7.77825 7.79007 7.80850 7.84306 7.84413 7.84934 7.85463 7.90514 7.91080 7.91418 7.96607 7.97901 8.05726 8.06735 8.08098 8.08922 8.13905 8.17910 8.24449 8.24598 8.28270 8.29066 8.32591 8.39149 8.41424 8.47408 8.48455 8.49255 8.59849 8.61974 8.69855 8.81361 8.83739 8.99083 9.35092 10.01131 10.20795 10.43004 10.72747 10.89409 11.21381 11.38777 14.37545 14.46967 14.47475 14.49335 14.52444 14.69853 14.86340 14.89422 15.09227 15.12334 23.93552 24.26274 24.38822 24.46748 24.49047 24.53682 24.54600 24.55064 24.87744 24.94849 25.14978 25.33120 25.35240 25.75820 25.96751 26.33048 27.01528 27.24097 28.19470 28.78980 36.18079 50.19371 50.49052 216.02717 216.24590 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 -0.232386 -0.315743 -0.845229 -0.722003 -0.635086 -0.414784 -0.203464 -0.036583 -0.288733 -0.244344 -0.447452 -0.232015 0.699422 0.010404 0.546545 0.172595 0.964298 -0.225673 -0.453543 0.148745 0.142029 0.139513 0.137693 0.214202 0.123460 0.124932 0.171610 0.161088 0.132170 0.169573 0.159796 0.169541 0.268114 0.160630 0.162326 0.318353 -0.00000 1.0279 2.5721 4.6713 5.4308 -114.6104 -121.9617 -133.1681 2.9920 6.1239 4.8879 8.6363 1.2850 -9.9214 2.9920 6.1239 4.8879 -31.4652 12.5991 13.6495 -9.2128 -18.2629 -5.9471 -7.0128 -4.1349 4.0757 -0.5319 -6622.6071 -1678.0154 -607.1203 225.0969 81.4298 -12.5170 12.8705 26.9365 8.4343 -1462.8693 -1278.6247 -400.4102 18.7731 -0.6337 13.7046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Fenhexamid CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.7313172 RMSD=3.046e-09 Dipole=0.7003064,2.0097151,0.1893107 Quadrupole=7.6158391,-2.4359054,-5.1799337,3.4788487,-0.625142,-5.4113456 PG=C01 [X(C14H17Cl2N1O2)] 0 -0.6495941424 -0.6269523295 1.739323637 0 -3.8442298565 -0.5460239317 1.5846351776 0 0.9072270845 -1.0088793094 -1.3408201479 0 -4.8485222819 1.2073619395 -0.6460550745 0 0.7291385459 1.0217178405 -0.3673700772 0 2.9902239144 0.1794863194 -0.9066717784 0 3.5426889885 0.8808157847 0.3579588456 0 3.676928784 -1.1976906356 -1.0405567032 0 3.3833651751 0.0351569859 1.6276414931 0 3.5377895316 -2.063161084 0.2197597185 0 4.0561073886 -1.3343104566 1.4661695051 0 3.2847275601 1.03877843 -2.155125638 0 1.4587681625 -0.0127898001 -0.8770761895 0 -0.6915227133 1.0507144954 -0.4041470997 0 -1.4553542517 0.3179275452 0.5115356508 0 -1.3475511865 1.8232382941 -1.3618965058 0 -2.8535584778 0.354634979 0.4499306149 0 -2.7304521678 1.8714220259 -1.4226489715 0 -3.498452621 1.1306753144 -0.5251319246 0 3.0975365229 1.8722560485 0.4922030002 0 4.6096641373 1.0610272003 0.1797386694 0 4.7400174011 -1.0116284653 -1.2346069819 0 3.2794304635 -1.7241964403 -1.9113365156 0 2.3178482347 -0.1048717839 1.8435113323 0 3.8101399568 0.5709310458 2.4819190048 0 4.0804834953 -3.0038045019 0.0782177561 0 2.4842561808 -2.3265499117 0.3637343821 0 5.1413276595 -1.1918148723 1.3772970709 0 3.8890159472 -1.945602234 2.3593931048 0 2.9008128843 0.5610657292 -3.0611898699 0 2.8320024477 2.0313625926 -2.0717141078 0 4.3649677009 1.1674218639 -2.2688713721 0 1.2027933383 1.8595121833 -0.061365885 0 -0.7514471869 2.3837673069 -2.0720824705 0 -3.2397512209 2.4679285059 -2.1694440563 0 -5.2935405724 0.6286420818 -0.00967552