Gaussian 16 GINC-GARGANTILLA APULGAR Optimization pyrazoxyfen CONF234 octanol EM64L-G16RevC.01 18-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 104 104 706 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C20H16Cl2N2O3)] C1[X(C20H16Cl2N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 387.1315999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1814,-.9932,-2.8557;2.4797,3.6651,-.2485;-1.3485,-.7549,.423;2.329,-2.9925,-.4637;-.9206,1.6413,-2.0015;-1.9194,-2.9086,1.0474;-1.393,-4.1377,1.1852;.1639,-2.7289,.374;-1.0279,-2.0372,.5789;-.1499,-4.0577,.7742;1.4306,-2.242,-.131;1.6395,-.7601,-.2036;.7304,-5.2537,.7904;-3.2842,-2.6397,1.4351;-1.6202,-.3194,-.9097;-1.4236,1.1798,-1.0013;2.0422,-.119,-1.3707;1.4987,.0052,.9495;-1.8855,2.0541,.103;2.2929,1.2434,-1.3992;1.7613,1.3634,.9543;2.1575,1.9673,-.2271;-2.8888,1.6672,.9913;-1.3266,3.3285,.2149;-3.3221,2.5427,1.9747;-1.7471,4.1918,1.2107;-2.7465,3.7997,2.0925;1.0457,-5.5332,-.2149;1.6343,-5.0781,1.3744;.202,-6.0995,1.2282;-3.7853,-3.5926,1.5743;-3.3248,-2.0784,2.3676;-3.8034,-2.0843,.6569;-.9571,-.8043,-1.6291;-2.6522,-.5671,-1.1864;1.1951,-.4727,1.8722;2.5858,1.7284,-2.32;1.6562,1.9366,1.8647;-3.3622,.698,.9127;-.554,3.6428,-.4738;-4.1089,2.2402,2.6528;-1.2979,5.1723,1.2982;-3.0794,4.4765,2.8688; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5038477/Gau-18728.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5038477/" chk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrazoxyfen/gaussian/octanol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrazoxyfen CONF234 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 17 22 9 15 11 16 7 9 14 10 9 10 11 13 12 17 18 28 29 30 31 32 33 16 34 35 19 20 21 36 23 24 22 37 22 38 25 39 26 40 27 41 27 42 43 1.7288 1.7282 1.3309 1.4282 1.217 1.211 1.3441 1.3318 1.4441 1.3117 1.3932 1.4228 1.448 1.4852 1.4983 1.3912 1.3911 1.0901 1.0903 1.0891 1.0856 1.0891 1.0879 1.5147 1.0919 1.0969 1.4823 1.3855 1.3833 1.0826 1.3948 1.396 1.3843 1.0812 1.3847 1.081 1.3861 1.0815 1.3834 1.0817 1.3876 1.0818 1.3893 1.082 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 7 9 6 9 9 10 3 3 6 7 7 8 4 4 8 11 11 17 10 10 10 28 28 29 6 6 6 31 31 32 3 3 3 16 16 34 5 5 15 1 1 12 12 12 21 16 16 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 14 14 10 10 11 11 6 8 8 8 13 13 8 12 12 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 19 19 12 20 20 21 36 36 23 24 24 22 37 37 22 38 38 20 21 21 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 116.6787 111.8543 120.8575 127.2446 106.4552 103.5133 129.2515 127.2342 120.6904 131.8525 107.4272 110.7371 120.6103 128.6439 122.2659 119.5836 118.1276 122.4673 119.3323 118.1083 111.5819 111.5584 110.0096 107.189 108.1743 108.1846 107.8886 111.1682 110.7342 108.9887 108.6326 109.3659 109.4854 111.3369 110.2117 108.7169 109.2938 107.7491 118.7524 121.3278 119.8887 120.7221 117.7109 121.5174 121.5892 119.4715 118.9283 122.3387 118.2589 119.3514 118.6303 120.5076 120.862 118.6597 120.3393 121.001 119.0138 119.5016 121.4828 120.0966 121.1452 118.7356 120.3788 120.0072 119.6118 120.1836 119.6991 120.1169 119.9628 119.8347 120.2023 120.0111 119.9853 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 9 14 7 7 14 14 7 7 7 9 9 9 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 7 8 8 8 4 4 8 8 11 11 18 18 11 11 17 17 3 3 34 34 35 35 5 5 15 15 1 1 12 12 12 12 36 36 16 16 24 24 16 16 23 23 17 17 37 37 18 18 38 38 19 19 39 39 19 19 40 40 23 23 41 41 24 24 42 42 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 15 15 15 7 7 9 9 9 9 14 14 14 14 14 14 10 10 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 8 16 34 35 10 10 3 8 3 8 31 32 33 31 32 33 8 13 3 6 3 6 7 13 7 13 4 12 4 12 28 29 30 28 29 30 17 18 17 18 1 20 1 20 21 36 21 36 5 19 5 19 5 19 23 24 23 24 22 37 22 37 22 38 22 38 25 39 25 39 26 40 26 40 2 21 2 21 2 20 2 20 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 -102.8811 79.38 -157.7404 -37.4986 82.0111 -1.1764 -178.9419 -177.4287 0.8063 0.1617 178.3967 -14.034 105.4145 -132.7955 168.5714 -71.9801 49.8099 1.0672 -179.9128 177.8308 -0.1314 -2.5147 179.5231 -0.5926 -179.5128 179.7434 0.8233 -167.8627 13.8894 11.7153 -166.5326 116.7415 -123.3914 -3.3261 -64.432 55.4352 175.5005 54.7077 -121.733 -126.9959 56.5634 5.8307 -176.7906 -177.6871 -0.3084 175.9306 -2.8516 -0.6652 -179.4473 141.5812 -40.4201 19.7519 -162.2493 -97.6114 80.3873 154.6838 -22.6966 -23.2623 159.3573 178.5609 -1.3089 1.1061 -178.7637 0.8016 -179.2926 179.5902 -0.5039 -177.4243 0.8248 -0.0715 178.1775 178.544 -1.9998 1.0832 -179.4606 179.5256 -0.9667 -0.6051 178.9026 179.5386 0.0332 -0.3666 -179.872 -0.9569 179.2773 -179.2478 0.9863 -1.0643 179.1223 179.4774 -0.336 0.9817 -179.2923 -179.2535 0.4725 0.0294 -179.6965 179.8421 0.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 733 A 706 A 1134 733 2837.3921852106 43 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= 706 RedAO= T EigKep= 1.17D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.38D-07 NBFU= 702 Berny optimization. local minimum Step number 40 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00270 0.00348 0.00675 0.00870 0.01354 0.01511 0.01589 0.01739 0.01885 0.01956 0.02040 0.02187 0.02227 0.02241 0.02245 0.02254 0.02261 0.02277 0.02279 0.02292 0.02297 0.02300 0.02326 0.02339 0.02368 0.02526 0.02941 0.03245 0.03547 0.04161 0.04797 0.05812 0.07013 0.07352 0.07426 0.07507 0.07866 0.08211 0.11259 0.11590 0.15103 0.15822 0.15919 0.15953 0.15966 0.15995 0.16000 0.16008 0.16013 0.16016 0.16080 0.16182 0.16529 0.17019 0.18555 0.20383 0.21974 0.21989 0.22369 0.22947 0.23285 0.23932 0.24441 0.24634 0.24789 0.24880 0.24967 0.25092 0.25204 0.25637 0.26272 0.26813 0.28905 0.29661 0.30408 0.32020 0.32719 0.33125 0.33203 0.33952 0.34098 0.34641 0.34774 0.34784 0.34905 0.35142 0.35312 0.35473 0.35628 0.35720 0.35729 0.35769 0.35795 0.35877 0.35884 0.35930 0.37839 0.38258 0.39259 0.40607 0.41285 0.42196 0.43155 0.43474 0.44884 0.45785 0.46838 0.47028 0.47444 0.47681 0.48102 0.48273 0.48478 0.49660 0.50162 0.53111 0.59052 0.61598 0.63468 0.95095 0.99288 1.96823 -3.63142608e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.32834 3.32615 2.53716 2.74071 2.32502 2.31045 2.58708 2.53539 2.74580 2.50414 2.65252 2.70431 2.73442 2.81602 2.85170 2.63778 2.64290 2.06596 2.06596 2.06311 2.06259 2.06087 2.05709 2.87655 2.06102 2.07199 2.80257 2.62975 2.62538 2.04822 2.65102 2.65108 2.62574 2.04356 2.62811 2.04472 2.63015 2.04430 2.62445 2.04564 2.63691 2.04881 2.63946 2.04850 2.04958 2.01212 1.94798 2.10150 2.23363 1.85288 1.81326 2.24172 2.22815 2.12343 2.28279 1.87670 1.93389 2.11205 2.23712 2.13970 2.07749 2.06539 2.14224 2.07843 2.06103 1.93342 1.93415 1.92016 1.86661 1.90344 1.90497 1.91713 1.90689 1.89618 1.91411 1.91685 1.91253 1.94438 1.92149 1.90872 1.88229 1.90286 1.90349 2.04458 2.12702 2.11115 2.10546 2.05226 2.12502 2.12071 2.07780 2.08465 2.13513 2.06204 2.08575 2.06415 2.10596 2.11306 2.06860 2.10692 2.10762 2.07224 2.08463 2.12631 2.09461 2.10205 2.08646 2.09980 2.08023 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0.00002 -0.00001 -0.00000 -0.00021 0.00001 0.00009 -0.00011 0.00002 0.00004 0.00003 -0.00006 0.00016 -0.00011 -0.00005 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00006 0.00001 -0.00006 -0.00001 -0.00000 0.00008 -0.00002 0.00010 -0.00013 -0.00013 0.00010 0.00000 0.00006 0.00013 0.00003 -0.00018 -0.00005 0.00007 -0.00001 -0.00003 0.00002 0.00001 -0.00010 0.00007 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00228 0.00233 0.00173 0.00184 0.00175 0.00015 -0.00029 -0.00001 -0.00005 0.00047 0.00043 -0.00157 -0.00160 -0.00166 -0.00208 -0.00212 -0.00218 -0.00018 -0.00025 -0.00010 -0.00006 0.00017 0.00020 0.00015 0.00022 -0.00011 -0.00004 -0.00005 -0.00002 0.00027 0.00030 -0.00089 -0.00092 -0.00085 -0.00096 -0.00100 -0.00092 0.00060 0.00067 0.00057 0.00064 -0.00015 -0.00001 -0.00022 -0.00009 0.00001 0.00001 0.00008 0.00008 -0.00201 -0.00237 -0.00197 -0.00234 -0.00211 -0.00247 0.00115 0.00133 0.00153 0.00171 0.00019 0.00004 0.00006 -0.00009 -0.00004 -0.00004 -0.00005 -0.00005 0.00031 0.00024 0.00013 0.00006 -0.00038 -0.00025 -0.00021 -0.00007 -0.00008 -0.00002 0.00006 0.00013 0.00007 0.00001 0.00008 0.00001 0.00004 -0.00006 0.00010 0.00000 0.00012 0.00011 -0.00002 -0.00003 -0.00013 -0.00009 -0.00003 0.00001 0.00005 0.00002 0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00018 0.00027 -0.00022 -0.00019 -0.00019 0.00013 0.00006 -0.00004 -0.00010 0.00004 -0.00003 0.00003 0.00007 0.00006 -0.00005 -0.00001 -0.00002 -0.00010 -0.00008 -0.00004 0.00004 -0.00010 -0.00002 0.00004 0.00001 0.00010 0.00008 0.00001 -0.00003 -0.00007 -0.00011 0.00018 0.00018 0.00017 0.00020 0.00020 0.00019 0.00013 0.00009 0.00017 0.00013 -0.00007 -0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00008 0.00012 0.00005 0.00009 0.00006 0.00011 -0.00004 -0.00006 -0.00009 -0.00011 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.32835 3.32616 2.53716 2.74070 2.32502 2.31046 2.58708 2.53539 2.74580 2.50414 2.65252 2.70432 2.73442 2.81602 2.85170 2.63778 2.64290 2.06596 2.06596 2.06311 2.06259 2.06087 2.05710 2.87655 2.06103 2.07199 2.80255 2.62974 2.62538 2.04822 2.65102 2.65108 2.62575 2.04356 2.62811 2.04472 2.63015 2.04431 2.62444 2.04564 2.63691 2.04881 2.63946 2.04851 2.04958 2.01216 1.94798 2.10151 2.23361 1.85288 1.81325 2.24169 2.22818 2.12342 2.28279 1.87671 1.93389 2.11203 2.23713 2.13972 2.07750 2.06536 2.14226 2.07841 2.06104 1.93342 1.93416 1.92016 1.86661 1.90345 1.90496 1.91713 1.90693 1.89613 1.91412 1.91686 1.91253 1.94437 1.92150 1.90873 1.88231 1.90284 1.90348 2.04459 2.12701 2.11114 2.10545 2.05227 2.12502 2.12071 2.07779 2.08465 2.13514 2.06203 2.08575 2.06415 2.10597 2.11305 2.06860 2.10691 2.10763 2.07224 2.08463 2.12631 2.09460 2.10206 2.08645 2.09980 2.08023 2.10304 2.09625 2.09084 2.09608 2.09298 2.09278 2.09743 2.09676 2.09310 2.09333 -1.64813 1.52135 -2.73836 -0.65094 1.44018 -0.01045 3.11828 -3.11404 0.00541 0.04163 -3.12211 -1.15785 0.94252 3.02827 1.96857 -2.21424 -0.12849 0.01125 3.13681 3.11815 0.00145 -0.03513 3.13136 -0.00808 -3.13218 -3.13811 0.02097 -2.96812 0.21115 0.15914 -2.94478 2.04624 -2.16795 -0.05966 -1.11442 0.95457 3.06286 1.09331 -1.98872 -2.08458 1.11658 0.10547 -3.06921 -3.09512 0.01338 3.05392 -0.07987 -0.03089 3.11851 2.56875 -0.60431 0.45824 -2.71482 -1.60632 1.50380 2.74012 -0.37641 -0.36850 2.79815 3.12371 -0.01236 0.01424 -3.12183 0.02000 -3.13174 -3.12943 0.00202 -3.11360 0.01552 0.00260 3.13172 3.13195 -0.02558 0.01469 3.14035 3.11550 -0.02587 -0.03164 3.11018 -3.13223 0.00914 0.01952 -3.12230 -0.01751 3.12908 3.13644 -0.00015 -0.01699 3.12129 3.14075 -0.00416 0.01528 -3.12711 -3.13132 0.00947 0.00200 -3.13879 -3.13627 0.00612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001081 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.175131e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 17 22 9 15 11 16 7 9 14 10 9 10 11 13 12 17 18 28 29 30 31 32 33 16 34 35 19 20 21 36 23 24 22 37 22 38 25 39 26 40 27 41 27 42 43 1.7613 1.7601 1.3426 1.4503 1.2303 1.2226 1.369 1.3417 1.453 1.3251 1.4037 1.4311 1.447 1.4902 1.5091 1.3959 1.3986 1.0933 1.0933 1.0917 1.0915 1.0906 1.0886 1.5222 1.0906 1.0964 1.4831 1.3916 1.3893 1.0839 1.4029 1.4029 1.3895 1.0814 1.3907 1.082 1.3918 1.0818 1.3888 1.0825 1.3954 1.0842 1.3967 1.084 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 7 9 6 9 9 10 3 3 6 7 7 8 4 4 8 11 11 17 10 10 10 28 28 29 6 6 6 31 31 32 3 3 3 16 16 34 5 5 15 1 1 12 12 12 21 16 16 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 14 14 10 10 11 11 6 8 8 8 13 13 8 12 12 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 19 19 12 20 20 21 36 36 23 24 24 22 37 37 22 38 38 20 21 21 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 115.2858 111.6108 120.407 127.9775 106.1623 103.8921 128.4408 127.6634 121.6638 130.794 107.5272 110.8035 121.0115 128.1775 122.596 119.0316 118.3379 122.7414 119.0853 118.0886 110.7768 110.8189 110.0171 106.949 109.0591 109.1469 109.8437 109.257 108.6431 109.6702 109.8276 109.5801 111.4049 110.093 109.3618 107.8474 109.0258 109.0622 117.1455 121.8691 120.9598 120.6338 117.5857 121.7545 121.508 119.0491 119.4414 122.3339 118.1461 119.5046 118.2672 120.6626 121.0695 118.5223 120.7174 120.7577 118.7306 119.4407 121.8288 120.0122 120.4388 119.5452 120.3098 119.1884 120.4955 120.1064 119.7964 120.0966 119.9187 119.9075 120.1735 120.1353 119.9257 119.939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 9 14 7 7 14 14 7 7 7 9 9 9 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 7 8 8 8 4 4 8 8 11 11 18 18 11 11 17 17 3 3 34 34 35 35 5 5 15 15 1 1 12 12 12 12 36 36 16 16 24 24 16 16 23 23 17 17 37 37 18 18 38 38 19 19 39 39 19 19 40 40 23 23 41 41 24 24 42 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 15 15 15 7 7 9 9 9 9 14 14 14 14 14 14 10 10 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 8 16 34 35 10 10 3 8 3 8 31 32 33 31 32 33 8 13 3 6 3 6 7 13 7 13 4 12 4 12 28 29 30 28 29 30 17 18 17 18 1 20 1 20 21 36 21 36 5 19 5 19 5 19 23 24 23 24 22 37 22 37 22 38 22 38 25 39 25 39 26 40 26 40 2 21 2 21 2 20 2 20 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 -94.4415 87.1517 -156.8834 -37.2849 82.5271 -0.6062 178.6608 -178.419 0.3162 2.3831 -178.8817 -66.342 53.9986 173.5041 112.7934 -126.866 -7.3605 0.6503 179.7301 178.6589 0.0809 -2.0071 179.415 -0.4649 -179.4616 -179.806 1.1973 -170.0611 12.0995 9.1223 -168.7172 117.231 -124.2245 -3.4281 -63.8632 54.6812 175.4776 62.6345 -113.9502 -119.4473 63.968 6.0472 -175.8498 -177.3358 0.7672 174.9748 -4.578 -1.7691 178.6781 147.1742 -34.6317 26.2525 -155.5533 -92.0392 86.155 156.9996 -21.5636 -21.1082 160.3287 178.9736 -0.7099 0.8152 -178.8683 1.1443 -179.4359 -179.3047 0.1152 -178.3943 0.8914 0.15 179.4356 179.4456 -1.4666 0.8406 179.9284 178.5047 -1.482 -1.8131 178.2001 -179.4618 0.5248 1.1186 -178.8948 -1.0033 179.2829 179.7046 -0.0092 -0.9731 178.8371 179.9511 -0.2386 0.8749 -179.1706 -179.4122 0.5423 0.1155 -179.839 -179.6942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0572303753 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1814,-.9932,-2.8557;2.4797,3.6651,-.2485;-1.3485,-.7549,.423;2.329,-2.9925,-.4637;-.9206,1.6413,-2.0016;-1.9194,-2.9086,1.0473;-1.393,-4.1377,1.1852;.1639,-2.7289,.374;-1.0279,-2.0372,.5789;-.1499,-4.0577,.7742;1.4306,-2.242,-.131;1.6395,-.7601,-.2036;.7304,-5.2537,.7904;-3.2842,-2.6397,1.4351;-1.6202,-.3194,-.9097;-1.4236,1.1798,-1.0013;2.0422,-.119,-1.3707;1.4987,.0052,.9495;-1.8855,2.0541,.103;2.2929,1.2434,-1.3992;1.7613,1.3633,.9543;2.1575,1.9673,-.2271;-2.8888,1.6672,.9913;-1.3266,3.3285,.2149;-3.3221,2.5427,1.9747;-1.7471,4.1918,1.2107;-2.7465,3.7997,2.0925;1.0457,-5.5332,-.2149;1.6343,-5.0781,1.3744;.202,-6.0995,1.2281;-3.7853,-3.5926,1.5743;-3.3248,-2.0784,2.3676;-3.8034,-2.0843,.6569;-.9571,-.8043,-1.6291;-2.6522,-.5671,-1.1864;1.1951,-.4727,1.8722;2.5858,1.7284,-2.32;1.6562,1.9366,1.8647;-3.3622,.698,.9127;-.554,3.6428,-.4738;-4.1089,2.2402,2.6528;-1.2979,5.1723,1.2982;-3.0794,4.4765,2.8688; 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0.000000 2.803153 2.837745 5.400923 5.079196 3.521982 7.289590 7.907466 5.743776 5.970128 7.108932 4.678730 3.401091 7.865593 8.224244 4.885975 4.256253 2.146984 3.852353 5.096032 1.081183 3.396162 2.149617 6.398435 4.928840 7.349244 6.108078 7.224594 7.715861 7.802691 8.918964 9.168949 8.449924 8.013796 4.409572 5.830272 4.934882 0.000000 5.580424 2.851575 4.283794 5.492695 4.655641 6.076920 6.830499 5.120127 4.964711 6.354698 4.636227 3.398601 7.328835 6.747901 4.849866 4.274547 3.852579 2.143032 3.957351 3.396882 1.080957 2.151196 4.635985 3.681907 5.016291 4.134737 4.786152 7.777888 7.031810 8.191358 7.763124 6.417450 6.887184 5.152514 5.842986 2.453015 4.291731 0.000000 6.913149 6.654335 2.530937 6.921264 3.917144 3.886817 5.228310 4.946411 3.611280 5.740582 5.718716 5.328156 7.224079 3.379161 2.718598 2.766511 5.923611 4.910113 2.162309 6.133672 5.166738 5.777342 1.081521 3.398538 2.128981 3.860599 3.375225 7.715486 7.651165 7.681684 4.361827 3.134726 2.828620 3.808144 2.551609 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5.914617 6.235576 6.229361 5.878725 1.783903 1.780447 0.000000 3.292251 6.075601 2.092789 4.282915 2.462590 3.437231 4.306113 3.046280 2.509366 4.109235 3.309414 3.163293 5.338100 4.104618 1.090647 2.127033 3.187116 3.943560 3.458371 3.989543 4.634795 4.636975 4.089557 4.521757 5.458934 5.785330 6.177164 5.304671 5.860809 6.097141 4.286305 5.124158 3.844040 0.000000 5.054617 6.877226 2.088068 5.739954 2.877436 3.239185 4.432629 3.942696 2.813600 4.748337 4.649785 4.515988 6.154578 3.223788 1.096448 2.146507 4.739601 4.888667 3.081925 5.309459 5.459615 5.640927 3.244473 4.396563 4.610087 5.481722 5.568952 6.326349 6.768555 6.700652 3.321847 4.258816 2.656286 1.781241 0.000000 4.892509 4.868451 3.099838 3.560803 5.326418 4.214154 4.697735 2.994069 3.167409 4.089931 2.685694 2.145422 4.983217 5.226904 4.216008 4.519728 3.378516 1.083871 4.472676 3.871014 2.141314 3.373244 4.544258 5.035045 5.157874 5.578422 5.634904 5.501492 4.657714 5.830739 6.138349 5.552992 5.059093 4.416756 5.126426 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8125,-2.9772,1.7403;-3.803,-2.1759,-.9584;.7869,1.381,.1869;2.8823,-2.3805,-.7062;-1.4881,.1534,2.5538;2.9992,2.1167,-.0546;4.2428,1.648,-.3829;2.7387,-.0511,-.4253;2.0814,1.1383,-.0737;4.102,.3481,-.5987;2.1814,-1.3789,-.5668;.6798,-1.5268,-.5909;5.2666,-.4961,-.9881;2.805,3.5184,.2754;.3818,1.1697,1.5634;-1.1143,.9093,1.6685;-.0201,-2.2778,.3548;-.0434,-.9488,-1.6392;-2.0716,1.5816,.7569;-1.3954,-2.4705,.2648;-1.4135,-1.1398,-1.7679;-2.0699,-1.9065,-.8111;-1.7535,2.766,.0756;-3.3469,1.0176,.6035;-2.7008,3.3744,-.7427;-4.2825,1.6164,-.23;-3.9609,2.797,-.9036;5.4658,-1.2563,-.228;5.0672,-1.0254,-1.9236;6.1549,.1265,-1.1112;3.3246,3.7555,1.2056;3.1987,4.136,-.5326;1.7386,3.7044,.3904;.9015,.3052,1.9783;.6328,2.0571,2.1565;.4812,-.3445,-2.3701;-1.9228,-3.0405,1.0174;-1.959,-.6939,-2.5891;-.7777,3.2189,.1901;-3.5865,.103,1.1306;-2.4551,4.2959,-1.2584;-5.2595,1.1647,-.3584;-4.6923,3.2664,-1.5525; 0.2369761 0.1470818 0.1099303 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= 725 725 725 725 725 MxSgAt= 43 MxSgA2= 43. 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= 706 RedAO= T EigKep= 1.11D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.83D-07 NBFU= 702 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= 728 728 728 728 728 MxSgAt= 43 MxSgA2= 43. 1 -1.37117223e+00 3.63271089e+00 -4.90270065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001366869 -0.006360460 -0.013792368 0.002692450 0.014314751 -0.000261507 -0.002039305 0.006021582 0.008225578 0.014560566 -0.012302999 -0.004168301 0.007378349 0.004776222 -0.014438525 -0.011406088 0.007134090 0.001248949 -0.006591451 -0.016968465 0.006428912 0.006052923 -0.000025181 -0.001474548 0.002888387 0.001854844 -0.001465848 0.012190095 -0.005405363 -0.002680085 -0.011819519 0.007649759 0.004165428 0.000364973 -0.001728307 0.001368900 0.001658616 -0.003778022 0.000479137 -0.007745605 0.001276831 0.001605216 -0.002019093 -0.000245806 -0.010011389 -0.006031109 -0.001780146 0.008993676 -0.000797630 0.003890266 0.004463490 -0.001029333 -0.000687925 0.005339178 0.000970772 -0.001728058 -0.002604914 0.002069097 0.002150448 -0.004152861 -0.000505906 0.001212579 0.005107101 -0.001807826 -0.006394633 0.000066834 -0.003883936 -0.004874894 0.000644357 0.004386141 0.003266406 -0.002200614 -0.003500586 -0.001798407 0.003126717 0.002358994 0.004168363 -0.000056679 -0.001716514 0.003374285 0.004004257 0.000901532 0.000685434 -0.002187806 0.001967212 0.001523045 0.000410352 -0.001836522 -0.001177612 0.001018166 -0.000207238 -0.001899391 0.000122695 0.001053969 0.001507501 0.001635535 0.000510353 0.001655087 -0.001815082 0.001209886 0.000855806 0.001287039 -0.000920905 0.000349211 0.000993770 -0.001110335 -0.000866918 0.000064702 -0.000236643 0.000217041 -0.000330464 -0.000144651 0.000998266 0.000408503 0.001304110 -0.001513485 -0.000664743 0.000629191 -0.001421515 -0.001306728 -0.001356687 -0.000396604 0.000986175 0.000705230 0.001447721 0.000192346 -0.000512831 0.001024655 0.001225447 0.016968465 0.004763169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2027.73240510306 -2027.73252788128 -0.000122778220 -2027.73252773015 0.000000151135 -2027.73252907623 -0.000001346088 -2027.73252912604 -0.000000049807 -2027.73252913877 -0.000000012727 -2027.73252914081 -0.000000002038 -2027.73252914081 -0.000000000005 -2027.73252914095 -0.000000000137 -2027.73252914078 0.000000000173 -2027.73252914079 -0.000000000016 -2027.73252914 11 2.020972273682e+03 -1.044456236475e+04 3.557027778827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323532526 LenY= 11322994504 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) PT227165.500S 2023-04-18T17:38:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.331148 0.176389 0.057570 -0.314584 -0.241024 0.081004 -0.156071 1.054761 0.062679 -0.471892 -1.000242 1.053237 -0.613699 -0.300048 -0.643908 0.428797 -0.081760 -1.077684 0.786709 -0.381182 -0.808529 0.667824 -0.213052 -0.191782 -0.405304 -0.616923 -0.163972 0.180336 0.175918 0.166314 0.199673 0.201909 0.188340 0.242437 0.252693 0.183125 0.190943 0.177649 0.168805 0.162260 0.162148 0.163652 0.165336 -0.00000 -101.56325 -101.56286 -19.17814 -19.13228 -19.12051 -14.40669 -14.34223 -10.28789 -10.28281 -10.28019 -10.25650 -10.25291 -10.24683 -10.21953 -10.21176 -10.20740 -10.20180 -10.19942 -10.19627 -10.19552 -10.19093 -10.18845 -10.18759 -10.18686 -10.18408 -10.18308 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0.52278 0.52435 0.52823 0.53010 0.53209 0.54576 0.54921 0.55214 0.55779 0.55968 0.56786 0.57250 0.57779 0.58696 0.58784 0.59312 0.59813 0.60317 0.60618 0.60956 0.61620 0.62726 0.62977 0.63979 0.64159 0.64699 0.65174 0.65216 0.65695 0.66231 0.66327 0.66728 0.67171 0.67548 0.68306 0.68683 0.68791 0.69144 0.69275 0.69761 0.70258 0.70933 0.71070 0.71883 0.72032 0.72345 0.73322 0.73400 0.73996 0.74720 0.75218 0.75831 0.75891 0.76141 0.76967 0.78232 0.78371 0.78995 0.79676 0.79974 0.80659 0.81086 0.81393 0.82557 0.83433 0.83836 0.84323 0.84670 0.84803 0.85802 0.86563 0.86767 0.87287 0.87866 0.88013 0.89012 0.89269 0.89564 0.90266 0.90688 0.90924 0.91251 0.91698 0.92493 0.92843 0.94069 0.94166 0.94655 0.94872 0.95888 0.96330 0.96762 0.97428 0.97877 0.98466 0.99156 0.99454 1.00220 1.01309 1.01836 1.02396 1.02861 1.03592 1.04481 1.05320 1.06791 1.07304 1.07727 1.08218 1.09158 1.10240 1.10560 1.10901 1.12120 1.12341 1.13106 1.15058 1.15387 1.16382 1.17295 1.18277 1.19847 1.20267 1.21029 1.23263 1.23433 1.23805 1.24413 1.26077 1.26356 1.26856 1.27831 1.28108 1.28754 1.30013 1.30395 1.31473 1.32127 1.33180 1.33783 1.34209 1.35332 1.36784 1.37713 1.39489 1.40855 1.41981 1.43170 1.45827 1.46036 1.46768 1.47485 1.48052 1.49173 1.49977 1.51384 1.51686 1.52370 1.52777 1.53674 1.53697 1.54887 1.55451 1.56545 1.56723 1.57170 1.57616 1.57988 1.58435 1.59357 1.60000 1.60820 1.61971 1.62767 1.63492 1.63933 1.64842 1.65215 1.65499 1.66156 1.67812 1.68119 1.69601 1.70262 1.70875 1.70898 1.71719 1.72368 1.73223 1.74624 1.75446 1.75971 1.77097 1.77152 1.78625 1.79226 1.80144 1.80898 1.81299 1.82593 1.83480 1.84572 1.85790 1.87540 1.88282 1.89319 1.91100 1.91734 1.91778 1.92663 1.93214 1.94333 1.94744 1.95343 1.95778 1.95976 1.96720 1.97075 1.98411 1.98632 2.00041 2.00335 2.01158 2.01612 2.02687 2.03030 2.04593 2.04819 2.05028 2.06446 2.07070 2.07596 2.09314 2.09589 2.09937 2.12137 2.13494 2.14181 2.15586 2.16171 2.18892 2.19855 2.20373 2.22777 2.22965 2.25304 2.26461 2.28074 2.29304 2.32168 2.32490 2.33532 2.34833 2.35301 2.37409 2.37799 2.39468 2.40718 2.42985 2.44333 2.44666 2.45151 2.46046 2.47036 2.47643 2.48346 2.49432 2.50735 2.52716 2.53546 2.54002 2.55311 2.56022 2.56864 2.57397 2.59320 2.59663 2.60561 2.62325 2.62944 2.63837 2.65296 2.66141 2.66842 2.67573 2.67996 2.69370 2.69856 2.71580 2.72234 2.72795 2.74421 2.75458 2.76325 2.76912 2.77668 2.78101 2.78347 2.79514 2.80530 2.81120 2.81819 2.82929 2.84587 2.85090 2.85150 2.86103 2.86966 2.87600 2.87830 2.89326 2.89661 2.90418 2.91711 2.92669 2.93048 2.93662 2.94496 2.95185 2.96835 2.97148 2.99427 2.99510 3.00204 3.01908 3.03963 3.04913 3.06007 3.07001 3.10431 3.10916 3.12420 3.13644 3.15641 3.17039 3.17729 3.19982 3.20758 3.24016 3.26107 3.26708 3.28844 3.32629 3.34568 3.34896 3.36158 3.36793 3.38757 3.40363 3.40865 3.42725 3.47299 3.49261 3.52141 3.54335 3.54693 3.55098 3.59436 3.62248 3.62661 3.65265 3.73334 3.75478 3.77239 3.79510 3.80481 3.82152 3.82960 3.84487 3.86292 3.87785 3.90544 3.93378 3.99729 3.99839 4.02438 4.03103 4.05143 4.07913 4.14347 4.14657 4.16440 4.19875 4.21830 4.25483 4.32474 4.37860 4.46549 4.62355 4.82782 4.84100 4.99570 5.12303 5.12949 5.23424 5.25805 5.26418 5.41267 5.45792 5.74477 5.76465 5.86259 9.81633 9.82953 23.55573 23.65016 23.74195 23.83744 23.87175 23.90115 23.91500 23.92958 23.95204 23.96433 23.96878 23.97587 23.99029 24.04662 24.05868 24.06906 24.07380 24.09835 24.15560 24.18714 25.99254 26.04117 26.17152 26.28884 26.76104 26.85552 35.53111 35.58183 49.99114 50.01117 50.01909 215.81635 215.83112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.150820 0.021606 0.039313 -0.332709 -0.262653 0.166594 -0.244951 0.880239 0.096784 -0.477406 -0.663780 0.971429 -0.644614 -0.274475 -0.542110 0.275817 -0.057837 -0.902271 0.812586 -0.535331 -0.961662 0.997359 -0.515961 -0.096444 -0.219084 -0.494717 -0.200986 0.183673 0.178860 0.168468 0.205456 0.197763 0.193004 0.246619 0.251979 0.180883 0.193217 0.182666 0.171060 0.164188 0.162953 0.166897 0.166758 -0.00000 -1.04243078e+00 3.68853750e+00 -7.82199027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6496 9.3753 -1.9882 9.9433 -178.7316 -164.7706 -173.2465 6.8084 12.2916 -1.0220 -6.4820 7.4790 -0.9969 6.8084 12.2916 -1.0220 -100.7674 120.4531 -26.2921 -24.5447 27.1999 -11.0654 23.0491 12.9711 15.5383 27.9589 -7759.0107 -4177.0150 -1446.9621 -197.4314 110.6461 204.5522 -100.1843 82.3727 -1.6595 -2096.1879 -1541.6735 -939.8123 -88.8894 97.2651 4.8934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2027.7325291 6.004E-9 5.189E-6 3.7569385,-4.5154897,0.7585512,8.4120293,-2.9851382,6.3123561 C01 [X(C20H16Cl2N2O3)] -3.0690341 1.0209601 2.2005628 0.000002501 0.000002796 -0.000000735 0.000004084 -0.000000647 0.000011169 -0.000002390 -0.000004977 -0.000001193 0.000001091 0.000000780 -0.000005181 0.000002824 0.000009349 -0.000001124 -0.000000330 0.000007578 -0.000001260 -0.000003521 -0.000005435 -0.000015745 0.000003768 0.000000714 -0.000006086 -0.000006777 -0.000000321 -0.000009925 -0.000008051 0.000000032 -0.000005097 -0.000007032 -0.000003242 0.000001757 0.000002672 -0.000001109 -0.000005687 -0.000006418 -0.000003340 -0.000009602 -0.000003528 -0.000003333 -0.000008852 0.000005840 0.000007924 0.000002599 -0.000003587 0.000004505 0.000007758 0.000001405 0.000004057 0.000007153 -0.000001794 -0.000005247 0.000004990 0.000005309 -0.000001449 0.000001449 0.000002783 0.000001110 0.000003333 0.000003732 -0.000001370 0.000003617 0.000001910 -0.000005013 0.000009140 0.000001779 0.000001754 0.000002181 0.000004124 0.000003479 0.000007412 0.000001603 -0.000000671 0.000004777 0.000004652 -0.000000784 0.000006878 0.000002002 -0.000002559 0.000009044 -0.000004008 0.000000498 -0.000009193 -0.000005729 -0.000004770 -0.000008482 -0.000006724 -0.000003155 -0.000012450 -0.000000805 0.000002829 -0.000008935 -0.000008849 -0.000000258 -0.000007024 0.000003073 0.000003875 -0.000006184 -0.000000292 0.000004039 -0.000003154 -0.000000826 0.000005549 -0.000004238 -0.000001455 -0.000005427 -0.000000123 0.000003855 0.000002914 0.000007755 0.000000436 -0.000005940 0.000006430 -0.000001082 -0.000001193 0.000000607 0.000004749 0.000003323 0.000008297 0.000000485 -0.000002980 0.000003339 0.000005362 -0.000000504 0.000011270 0.000003156 -0.000003380 0.000009314 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9408,-.826,-2.746;2.2429,3.8147,.0112;-1.4158,-.818,.4386;2.4111,-2.8713,-.2518;-1.2796,1.4387,-2.2398;-1.9632,-3.0333,.9739;-1.3863,-4.269,1.0937;.1657,-2.7504,.4334;-1.0722,-2.1072,.5884;-.1122,-4.1148,.7638;1.4302,-2.1805,.0209;1.5564,-.6775,-.0282;.8319,-5.2676,.7868;-3.3808,-2.8548,1.2382;-1.7847,-.4277,-.9087;-1.6078,1.0692,-1.1215;1.8517,.0173,-1.2023;1.4432,.0534,1.1588;-1.8655,2.0317,-.023;2.0472,1.3951,-1.2084;1.6529,1.4265,1.1888;1.9585,2.0777,-.0014;-2.6687,1.7118,1.0818;-1.3035,3.3133,-.1207;-2.9056,2.6638,2.0691;-1.5254,4.2539,.8767;-2.3283,3.9305,1.973;1.2218,-5.4696,-.2144;1.692,-5.0526,1.4265;.3235,-6.1595,1.1581;-3.9675,-3.3874,.4875;-3.6136,-3.2439,2.23;-3.6107,-1.7915,1.2003;-1.1557,-.9451,-1.6341;-2.833,-.6931,-1.0898;1.193,-.4675,2.0758;2.2572,1.9182,-2.1313;1.5708,1.978,2.1161;-3.117,.7311,1.1679;-.6836,3.5542,-.9748;-3.5364,2.4166,2.9156;-1.0726,5.2361,.8039;-2.5039,4.6657,2.7508; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization pyrazoxyfen CONF234 octanol EM64L-G16RevC.01 123 C1[X(C20H16Cl2N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9408,-.826,-2.746;2.2429,3.8147,.0112;-1.4158,-.818,.4386;2.4111,-2.8713,-.2518;-1.2796,1.4387,-2.2398;-1.9632,-3.0333,.9739;-1.3863,-4.269,1.0937;.1657,-2.7504,.4334;-1.0722,-2.1072,.5884;-.1122,-4.1148,.7638;1.4302,-2.1805,.0209;1.5564,-.6775,-.0282;.8319,-5.2676,.7868;-3.3808,-2.8548,1.2382;-1.7847,-.4277,-.9087;-1.6078,1.0692,-1.1215;1.8517,.0173,-1.2023;1.4432,.0534,1.1588;-1.8655,2.0317,-.023;2.0472,1.3951,-1.2084;1.6529,1.4265,1.1888;1.9585,2.0777,-.0014;-2.6687,1.7118,1.0818;-1.3035,3.3133,-.1207;-2.9056,2.6638,2.0691;-1.5254,4.2539,.8767;-2.3283,3.9305,1.973;1.2218,-5.4696,-.2144;1.692,-5.0526,1.4265;.3235,-6.1595,1.1581;-3.9675,-3.3874,.4875;-3.6136,-3.2439,2.23;-3.6107,-1.7915,1.2003;-1.1557,-.9451,-1.6341;-2.833,-.6931,-1.0898;1.193,-.4675,2.0758;2.2572,1.9182,-2.1313;1.5708,1.978,2.1161;-3.117,.7311,1.1679;-.6836,3.5542,-.9748;-3.5364,2.4166,2.9156;-1.0726,5.2361,.8039;-2.5039,4.6657,2.7508; Optimization pyrazoxyfen CONF234 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/27_herbicides/pyrazoxyfen/gaussian/octanol/CONF234/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 17 22 9 15 11 16 7 9 14 10 9 10 11 13 12 17 18 28 29 30 31 32 33 16 34 35 19 20 21 36 23 24 22 37 22 38 25 39 26 40 27 41 27 42 43 1.7613 1.7601 1.3426 1.4503 1.2303 1.2226 1.369 1.3417 1.453 1.3251 1.4037 1.4311 1.447 1.4902 1.5091 1.3959 1.3986 1.0933 1.0933 1.0917 1.0915 1.0906 1.0886 1.5222 1.0906 1.0964 1.4831 1.3916 1.3893 1.0839 1.4029 1.4029 1.3895 1.0814 1.3907 1.082 1.3918 1.0818 1.3888 1.0825 1.3954 1.0842 1.3967 1.084 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 7 9 6 9 9 10 3 3 6 7 7 8 4 4 8 11 11 17 10 10 10 28 28 29 6 6 6 31 31 32 3 3 3 16 16 34 5 5 15 1 1 12 12 12 21 16 16 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 14 14 10 10 11 11 6 8 8 8 13 13 8 12 12 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 19 19 12 20 20 21 36 36 23 24 24 22 37 37 22 38 38 20 21 21 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 115.2858 111.6108 120.407 127.9775 106.1623 103.8921 128.4408 127.6634 121.6638 130.794 107.5272 110.8035 121.0115 128.1775 122.596 119.0316 118.3379 122.7414 119.0853 118.0886 110.7768 110.8189 110.0171 106.949 109.0591 109.1469 109.8437 109.257 108.6431 109.6702 109.8276 109.5801 111.4049 110.093 109.3618 107.8474 109.0258 109.0622 117.1455 121.8691 120.9598 120.6338 117.5857 121.7545 121.508 119.0491 119.4414 122.3339 118.1461 119.5046 118.2672 120.6626 121.0695 118.5223 120.7174 120.7577 118.7306 119.4407 121.8288 120.0122 120.4388 119.5452 120.3098 119.1884 120.4955 120.1064 119.7964 120.0966 119.9187 119.9075 120.1735 120.1353 119.9257 119.939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 9 9 9 9 14 7 7 14 14 7 7 7 9 9 9 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 7 8 8 8 4 4 8 8 11 11 18 18 11 11 17 17 3 3 34 34 35 35 5 5 15 15 1 1 12 12 12 12 36 36 16 16 24 24 16 16 23 23 17 17 37 37 18 18 38 38 19 19 39 39 19 19 40 40 23 23 41 41 24 24 42 42 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 15 15 15 7 7 9 9 9 9 14 14 14 14 14 14 10 10 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 8 16 34 35 10 10 3 8 3 8 31 32 33 31 32 33 8 13 3 6 3 6 7 13 7 13 4 12 4 12 28 29 30 28 29 30 17 18 17 18 1 20 1 20 21 36 21 36 5 19 5 19 5 19 23 24 23 24 22 37 22 37 22 38 22 38 25 39 25 39 26 40 26 40 2 21 2 21 2 20 2 20 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 -94.4415 87.1517 -156.8834 -37.2849 82.5271 -0.6062 178.6608 -178.419 0.3162 2.3831 -178.8817 -66.342 53.9986 173.5041 112.7934 -126.866 -7.3605 0.6503 179.7301 178.6589 0.0809 -2.0071 179.415 -0.4649 -179.4616 -179.806 1.1973 -170.0611 12.0995 9.1223 -168.7172 117.231 -124.2245 -3.4281 -63.8632 54.6812 175.4776 62.6345 -113.9502 -119.4473 63.968 6.0472 -175.8498 -177.3358 0.7672 174.9748 -4.578 -1.7691 178.6781 147.1742 -34.6317 26.2525 -155.5533 -92.0392 86.155 156.9996 -21.5636 -21.1082 160.3287 178.9736 -0.7099 0.8152 -178.8683 1.1443 -179.4359 -179.3047 0.1152 -178.3943 0.8914 0.15 179.4356 179.4456 -1.4666 0.8406 179.9284 178.5047 -1.482 -1.8131 178.2001 -179.4618 0.5248 1.1186 -178.8948 -1.0033 179.2829 179.7046 -0.0092 -0.9731 178.8371 179.9511 -0.2386 0.8749 -179.1706 -179.4122 0.5423 0.1155 -179.839 -179.6942 0.3513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00165 0.00252 0.00354 0.00640 0.00822 0.01023 0.01169 0.01466 0.01566 0.01606 0.01689 0.01739 0.01745 0.01794 0.02064 0.02081 0.02209 0.02341 0.02342 0.02516 0.02523 0.02729 0.02792 0.02829 0.02854 0.02985 0.03087 0.03423 0.04026 0.04524 0.04598 0.05072 0.05485 0.05571 0.05746 0.05917 0.05955 0.07525 0.09859 0.10612 0.10878 0.11327 0.11497 0.11797 0.11973 0.12259 0.12332 0.12350 0.12781 0.13183 0.13615 0.14452 0.14675 0.15281 0.15488 0.16308 0.17204 0.17414 0.17752 0.18212 0.18399 0.18438 0.18991 0.19316 0.19357 0.19517 0.19712 0.20022 0.20640 0.20849 0.21245 0.22789 0.23500 0.23974 0.24794 0.25572 0.25704 0.25926 0.28264 0.29627 0.30104 0.30597 0.31460 0.31975 0.32716 0.33297 0.33534 0.33749 0.33856 0.34092 0.34397 0.34428 0.34902 0.35451 0.35635 0.35760 0.35796 0.35820 0.35924 0.36294 0.36396 0.36459 0.37190 0.39277 0.39826 0.40854 0.41467 0.41897 0.43338 0.44404 0.45190 0.46089 0.46309 0.46710 0.47095 0.50424 0.50586 0.50762 0.56042 0.74543 0.77855 1.70692 Angle between quadratic step and forces= 76.61 degrees. 1 2 0.00025631 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.32834 3.32615 2.53716 2.74071 2.32502 2.31045 2.58708 2.53539 2.74580 2.50414 2.65252 2.70431 2.73442 2.81602 2.85170 2.63778 2.64290 2.06596 2.06596 2.06311 2.06259 2.06087 2.05709 2.87655 2.06102 2.07199 2.80257 2.62975 2.62538 2.04822 2.65102 2.65108 2.62574 2.04356 2.62811 2.04472 2.63015 2.04430 2.62445 2.04564 2.63691 2.04881 2.63946 2.04850 2.04958 2.01212 1.94798 2.10150 2.23363 1.85288 1.81326 2.24172 2.22815 2.12343 2.28279 1.87670 1.93389 2.11205 2.23712 2.13970 2.07749 2.06539 2.14224 2.07843 2.06103 1.93342 1.93415 1.92016 1.86661 1.90344 1.90497 1.91713 1.90689 1.89618 1.91411 1.91685 1.91253 1.94438 1.92149 1.90872 1.88229 1.90286 1.90349 2.04458 2.12702 2.11115 2.10546 2.05226 2.12502 2.12071 2.07780 2.08465 2.13513 2.06204 2.08575 2.06415 2.10596 2.11306 2.06860 2.10692 2.10762 2.07224 2.08463 2.12631 2.09461 2.10205 2.08646 2.09980 2.08023 2.10304 2.09625 2.09084 2.09608 2.09298 2.09278 2.09742 2.09676 2.09310 2.09333 -1.64832 1.52108 -2.73813 -0.65074 1.44037 -0.01058 3.11822 -3.11400 0.00552 0.04159 -3.12207 -1.15789 0.94245 3.02822 1.96862 -2.21423 -0.12847 0.01135 3.13688 3.11819 0.00141 -0.03503 3.13138 -0.00811 -3.13220 -3.13821 0.02090 -2.96813 0.21118 0.15921 -2.94467 2.04607 -2.16813 -0.05983 -1.11462 0.95437 3.06266 1.09318 -1.98881 -2.08475 1.11645 0.10554 -3.06916 -3.09509 0.01339 3.05389 -0.07990 -0.03088 3.11852 2.56867 -0.60444 0.45819 -2.71492 -1.60639 1.50369 2.74016 -0.37636 -0.36841 2.79826 3.12368 -0.01239 0.01423 -3.12184 0.01997 -3.13175 -3.12946 0.00201 -3.11357 0.01556 0.00262 3.13174 3.13192 -0.02560 0.01467 3.14034 3.11550 -0.02587 -0.03165 3.11018 -3.13220 0.00916 0.01952 -3.12230 -0.01751 3.12908 3.13644 -0.00016 -0.01698 3.12130 3.14074 -0.00416 0.01527 -3.12712 -3.13133 0.00947 0.00202 -3.13878 -3.13626 0.00613 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00016 0.00023 -0.00022 -0.00018 -0.00020 0.00009 -0.00004 -0.00003 -0.00008 0.00011 0.00005 0.00004 0.00007 0.00005 -0.00011 -0.00008 -0.00010 -0.00006 -0.00007 -0.00002 0.00005 0.00001 0.00007 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00000 0.00000 0.00042 0.00042 0.00039 0.00040 0.00040 0.00037 0.00025 0.00023 0.00025 0.00023 -0.00007 -0.00004 -0.00005 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00023 0.00025 0.00020 0.00022 0.00025 0.00026 -0.00021 -0.00017 -0.00022 -0.00019 0.00005 0.00004 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00016 0.00023 -0.00022 -0.00018 -0.00020 0.00009 -0.00004 -0.00003 -0.00008 0.00011 0.00005 0.00004 0.00007 0.00005 -0.00011 -0.00008 -0.00010 -0.00006 -0.00007 -0.00002 0.00005 0.00001 0.00007 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00000 0.00000 0.00042 0.00042 0.00039 0.00040 0.00040 0.00037 0.00025 0.00023 0.00025 0.00023 -0.00007 -0.00004 -0.00005 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00023 0.00025 0.00020 0.00022 0.00025 0.00026 -0.00021 -0.00017 -0.00022 -0.00019 0.00005 0.00004 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.32835 3.32616 2.53716 2.74070 2.32502 2.31046 2.58708 2.53539 2.74580 2.50413 2.65253 2.70432 2.73441 2.81603 2.85171 2.63777 2.64290 2.06595 2.06597 2.06311 2.06259 2.06088 2.05709 2.87654 2.06103 2.07200 2.80255 2.62974 2.62539 2.04822 2.65102 2.65108 2.62574 2.04356 2.62811 2.04472 2.63015 2.04431 2.62444 2.04564 2.63691 2.04881 2.63946 2.04850 2.04958 2.01214 1.94798 2.10152 2.23360 1.85288 1.81325 2.24169 2.22819 2.12343 2.28278 1.87671 1.93389 2.11204 2.23712 2.13974 2.07747 2.06537 2.14225 2.07842 2.06104 1.93343 1.93415 1.92016 1.86661 1.90346 1.90496 1.91713 1.90694 1.89612 1.91411 1.91688 1.91252 1.94441 1.92149 1.90874 1.88230 1.90283 1.90347 2.04457 2.12702 2.11115 2.10543 2.05227 2.12503 2.12070 2.07780 2.08465 2.13512 2.06204 2.08575 2.06414 2.10597 2.11306 2.06861 2.10692 2.10762 2.07224 2.08463 2.12632 2.09461 2.10205 2.08646 2.09980 2.08023 2.10304 2.09625 2.09084 2.09609 2.09298 2.09278 2.09743 2.09676 2.09310 2.09333 -1.64816 1.52131 -2.73835 -0.65093 1.44017 -0.01049 3.11818 -3.11403 0.00543 0.04170 -3.12202 -1.15785 0.94252 3.02827 1.96850 -2.21431 -0.12857 0.01129 3.13681 3.11817 0.00146 -0.03502 3.13145 -0.00811 -3.13217 -3.13822 0.02090 -2.96816 0.21115 0.15921 -2.94467 2.04649 -2.16771 -0.05944 -1.11422 0.95477 3.06304 1.09343 -1.98858 -2.08450 1.11668 0.10547 -3.06920 -3.09515 0.01337 3.05390 -0.07989 -0.03088 3.11852 2.56891 -0.60418 0.45840 -2.71470 -1.60614 1.50395 2.73995 -0.37653 -0.36863 2.79807 3.12373 -0.01235 0.01425 -3.12183 0.01999 -3.13175 -3.12943 0.00201 -3.11354 0.01557 0.00261 3.13172 3.13190 -0.02562 0.01468 3.14035 3.11549 -0.02587 -0.03164 3.11020 -3.13221 0.00914 0.01954 -3.12230 -0.01752 3.12907 3.13644 -0.00015 -0.01699 3.12128 3.14074 -0.00417 0.01528 -3.12711 -3.13132 0.00948 0.00201 -3.13879 -3.13626 0.00613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001360 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.459630e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 17 22 9 15 11 16 7 9 14 10 9 10 11 13 12 17 18 28 29 30 31 32 33 16 34 35 19 20 21 36 23 24 22 37 22 38 25 39 26 40 27 41 27 42 43 1.7613 1.7601 1.3426 1.4503 1.2303 1.2226 1.369 1.3417 1.453 1.3251 1.4037 1.4311 1.447 1.4902 1.5091 1.3959 1.3986 1.0933 1.0933 1.0917 1.0915 1.0906 1.0886 1.5222 1.0906 1.0964 1.4831 1.3916 1.3893 1.0839 1.4029 1.4029 1.3895 1.0814 1.3907 1.082 1.3918 1.0818 1.3888 1.0825 1.3954 1.0842 1.3967 1.084 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 7 9 6 9 9 10 3 3 6 7 7 8 4 4 8 11 11 17 10 10 10 28 28 29 6 6 6 31 31 32 3 3 3 16 16 34 5 5 15 1 1 12 12 12 21 16 16 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 14 14 10 10 11 11 6 8 8 8 13 13 8 12 12 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 19 19 12 20 20 21 36 36 23 24 24 22 37 37 22 38 38 20 21 21 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 115.2858 111.6108 120.407 127.9775 106.1623 103.8921 128.4408 127.6634 121.6638 130.794 107.5272 110.8035 121.0115 128.1775 122.596 119.0316 118.3379 122.7414 119.0853 118.0886 110.7768 110.8189 110.0171 106.949 109.0591 109.1469 109.8437 109.257 108.6431 109.6702 109.8276 109.5801 111.4049 110.093 109.3618 107.8474 109.0258 109.0622 117.1455 121.8691 120.9598 120.6338 117.5857 121.7545 121.508 119.0491 119.4414 122.3339 118.1461 119.5046 118.2672 120.6626 121.0695 118.5223 120.7174 120.7577 118.7306 119.4407 121.8288 120.0122 120.4388 119.5452 120.3098 119.1884 120.4955 120.1064 119.7964 120.0966 119.9187 119.9075 120.1735 120.1353 119.9257 119.939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 9 14 7 7 14 14 7 7 7 9 9 9 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 7 8 8 8 4 4 8 8 11 11 18 18 11 11 17 17 3 3 34 34 35 35 5 5 15 15 1 1 12 12 12 12 36 36 16 16 24 24 16 16 23 23 17 17 37 37 18 18 38 38 19 19 39 39 19 19 40 40 23 23 41 41 24 24 42 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 15 15 15 7 7 9 9 9 9 14 14 14 14 14 14 10 10 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 8 16 34 35 10 10 3 8 3 8 31 32 33 31 32 33 8 13 3 6 3 6 7 13 7 13 4 12 4 12 28 29 30 28 29 30 17 18 17 18 1 20 1 20 21 36 21 36 5 19 5 19 5 19 23 24 23 24 22 37 22 37 22 38 22 38 25 39 25 39 26 40 26 40 2 21 2 21 2 20 2 20 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 -94.4415 87.1517 -156.8834 -37.2849 82.5271 -0.6062 178.6608 -178.419 0.3162 2.3831 -178.8817 -66.342 53.9986 173.5041 112.7934 -126.866 -7.3605 0.6503 179.7301 178.6589 0.0809 -2.0071 179.415 -0.4649 -179.4616 -179.806 1.1973 -170.0611 12.0995 9.1223 -168.7172 117.231 -124.2245 -3.4281 -63.8632 54.6812 175.4776 62.6345 -113.9502 -119.4473 63.968 6.0472 -175.8498 -177.3358 0.7672 174.9748 -4.578 -1.7691 178.6781 147.1742 -34.6317 26.2525 -155.5533 -92.0392 86.155 156.9996 -21.5636 -21.1082 160.3287 178.9736 -0.7099 0.8152 -178.8683 1.1443 -179.4359 -179.3047 0.1152 -178.3943 0.8914 0.15 179.4356 179.4456 -1.4666 0.8406 179.9284 178.5047 -1.482 -1.8131 178.2001 -179.4618 0.5248 1.1186 -178.8948 -1.0033 179.2829 179.7046 -0.0092 -0.9731 178.8371 179.9511 -0.2386 0.8749 -179.1706 -179.4122 0.5423 0.1155 -179.839 -179.6942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 706 A 706 1134 733 104 104 2838.8882032664 43 43 43 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 -0.0581264757 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.406358 0.000000 4.626871 5.918640 0.000000 3.259664 6.693242 4.397446 0.000000 3.969310 4.808312 3.504935 6.012365 0.000000 5.826765 8.094017 2.343898 4.545678 5.549205 0.000000 6.137331 8.926865 3.512780 4.264259 6.610668 1.369022 0.000000 4.118532 6.898779 2.497073 2.350678 5.175191 2.214644 2.269569 0.000000 4.673083 6.811199 1.342610 3.663770 4.540336 1.341673 2.242159 1.403655 0.000000 5.229631 8.305969 3.560051 2.990728 6.420644 2.154103 1.325132 1.431062 2.232207 0.000000 3.122645 6.049993 3.182813 1.230348 5.054837 3.626394 3.666786 1.446993 2.567003 2.583070 0.000000 2.748813 4.544503 3.011933 2.364964 4.172773 4.352244 4.776732 2.538506 3.055204 3.902094 1.509056 0.000000 5.782560 9.223873 4.997183 3.052023 7.654523 3.583211 2.451805 2.627698 3.694950 1.490176 3.236477 4.717831 0.000000 6.950454 8.809850 2.940954 5.980494 5.911431 1.453014 2.449307 3.638202 2.512082 3.535059 5.008200 5.542626 4.875628 0.000000 4.172924 5.921560 1.450319 4.899686 2.347388 3.219510 4.350168 3.316618 2.359971 4.380510 3.777763 3.464176 5.757188 3.612118 0.000000 4.338527 4.862965 2.456005 5.695147 1.222639 4.620306 5.783785 4.489075 3.646890 5.715258 4.592850 3.776020 7.053187 4.910086 1.522207 0.000000 1.761282 4.005652 3.750584 3.091982 3.591889 5.347535 5.842000 3.630184 4.033590 4.979616 2.550327 1.395854 5.738183 6.448600 3.675279 3.616790 0.000000 4.033348 4.012947 3.074386 3.388248 4.569736 4.600607 5.166575 3.165359 3.364705 4.466430 2.507012 1.398562 5.368871 5.633383 3.863261 3.942054 2.396394 0.000000 5.483450 4.478728 2.921611 6.510002 2.368336 5.163065 6.416792 5.215563 4.258339 6.439862 5.348390 4.364525 7.823687 5.269176 2.615201 1.483057 4.389293 4.032052 0.000000 2.703454 2.716600 4.427483 4.387462 3.483209 6.360573 7.012193 4.839491 5.022526 6.237898 3.831031 2.435063 7.060414 7.315097 4.253874 3.670490 1.391601 2.787225 4.137536 0.000000 4.542972 2.727370 3.875200 4.595712 4.511594 5.745589 6.456312 4.497604 4.502653 5.831070 3.797819 2.432491 6.756146 6.608304 4.433267 4.012104 2.782496 1.389292 3.770099 2.429619 0.000000 3.995543 1.760124 4.468179 4.975963 3.987941 6.515657 7.257272 5.168549 5.200694 6.574221 4.290906 2.784545 7.472883 7.373912 4.594714 3.871703 2.387188 2.389452 3.824312 1.389483 1.390737 0.000000 6.506898 5.449019 2.895462 6.970497 3.610700 4.798529 6.116839 5.325991 4.168653 6.370775 5.751219 4.979252 7.813660 4.624489 3.053042 2.528442 5.340670 4.434426 1.402860 5.252128 4.332329 4.766356 0.000000 5.878016 3.584057 4.170540 7.215589 2.829377 6.474057 7.679448 6.263747 5.471653 7.574866 6.137989 4.910657 8.889054 6.648897 3.853265 2.475978 4.689226 4.450686 1.402892 4.011170 3.743708 3.490195 2.423765 0.000000 7.671441 5.662723 4.123258 8.018165 4.765655 5.877476 7.164089 6.436031 5.321358 7.446926 6.816248 5.955914 8.861137 5.601027 4.436327 3.795670 6.351222 5.153154 2.420414 6.073025 4.804771 5.318826 1.391814 2.789984 0.000000 7.137453 3.891288 5.091947 8.218112 4.206951 7.300967 8.526799 7.219169 6.383757 8.487905 7.132232 5.885167 9.809316 7.355708 5.017152 3.760588 5.803071 5.151329 2.421449 5.028276 4.265364 4.200514 2.794824 1.388798 2.419705 0.000000 7.944637 4.975663 5.073011 8.583425 5.005645 7.044587 8.300182 7.295546 6.320545 8.432089 7.435083 6.350535 9.797855 6.905686 5.252936 4.275768 6.547321 5.469794 2.793532 5.974417 4.768084 5.070214 2.415084 2.411362 1.395392 1.396741 0.000000 5.337523 9.342977 5.387062 2.857809 7.621213 4.182321 3.155046 2.988110 4.148776 2.138142 3.304104 4.807362 1.093259 5.489160 5.911139 7.182236 5.610626 5.695435 8.113972 6.985256 7.050537 7.586181 8.269772 9.139237 9.402231 10.162844 10.283444 0.000000 5.944409 8.996459 5.344785 2.844649 8.025508 4.200395 3.193847 2.935347 4.125418 2.138664 3.208376 4.612640 1.093258 5.531691 6.239427 7.406571 5.713193 5.119123 8.058800 6.974436 6.483584 7.276835 8.055640 9.019800 9.005280 9.862335 9.856903 1.757068 0.000000 6.804728 10.221773 5.663465 4.142286 8.476310 3.877663 2.549793 3.488894 4.323632 2.127515 4.283808 5.742839 1.091750 4.964826 6.447470 7.821781 6.786799 6.313034 8.560505 8.102132 7.701655 8.477639 8.421275 9.696282 9.439735 10.580020 10.464460 1.779505 1.780475 0.000000 7.205882 9.521866 3.621537 6.442046 6.160682 2.092672 2.794232 4.182414 3.167277 3.933113 5.550659 6.174443 5.163238 1.091476 3.933710 5.293206 6.950653 6.447142 5.834824 7.869270 7.433298 8.076160 5.295491 7.236486 6.343975 8.031446 7.644963 5.635382 5.973729 5.152429 0.000000 7.839505 9.436390 3.731575 6.526480 6.881353 2.084661 2.702414 4.213640 3.231948 3.894648 5.608095 6.198001 5.093135 1.090566 4.596443 5.818785 7.230914 6.131153 5.996966 8.086270 7.115642 8.021681 5.174060 7.338950 5.952190 7.899926 7.293205 5.857429 5.662749 5.015019 1.783815 0.000000 6.879204 8.191864 2.518975 6.287756 5.263220 2.075445 3.331309 3.970991 2.630148 4.222301 5.191556 5.426680 5.655992 1.088565 3.105107 4.193458 6.235517 5.380208 4.377007 6.925827 6.169273 6.886947 3.629666 5.755605 4.593632 6.403041 5.914617 6.235576 6.229361 5.878725 1.783903 1.780447 0.000000 3.292251 6.075601 2.092789 4.282915 2.462590 3.437231 4.306113 3.046280 2.509366 4.109235 3.309414 3.163293 5.338100 4.104618 1.090647 2.127033 3.187116 3.943560 3.458371 3.989543 4.634795 4.636975 4.089557 4.521757 5.458934 5.785330 6.177164 5.304671 5.860809 6.097141 4.286305 5.124158 3.844040 0.000000 5.054617 6.877226 2.088068 5.739954 2.877436 3.239185 4.432629 3.942696 2.813600 4.748337 4.649785 4.515988 6.154578 3.223788 1.096448 2.146507 4.739601 4.888667 3.081925 5.309459 5.459615 5.640927 3.244473 4.396563 4.610087 5.481722 5.568952 6.326349 6.768555 6.700652 3.321847 4.258816 2.656286 1.781241 0.000000 4.892509 4.868451 3.099838 3.560803 5.326418 4.214154 4.697735 2.994069 3.167409 4.089931 2.685694 2.145422 4.983217 5.226904 4.216008 4.519728 3.378516 1.083871 4.472676 3.871014 2.141314 3.373244 4.544258 5.035045 5.157874 5.578422 5.634904 5.501492 4.657714 5.830739 6.138349 5.552992 5.059093 4.416756 5.126426 0.000000 2.829953 2.861258 5.251874 5.147387 3.570810 7.209177 7.871319 5.722575 5.889506 7.098773 4.702684 3.413485 7.885598 8.119267 4.830636 4.083989 2.154278 3.868425 4.631894 1.081405 3.410271 2.156621 5.884834 4.320572 6.697308 5.367651 6.474625 7.702379 7.846681 8.933633 8.588103 8.951825 7.700201 4.482648 5.814946 4.952111 0.000000 5.624800 2.873315 4.421666 5.461491 5.233441 6.237508 6.986724 5.211830 5.099853 6.463950 4.658544 3.413156 7.403412 6.974578 5.118132 4.627214 3.864499 2.153280 4.048039 3.408651 1.082017 2.155006 4.371954 3.879190 4.528881 4.037623 4.362962 7.811446 7.065390 8.288083 7.881127 7.359277 6.472606 5.481067 6.066749 2.474788 4.302886 0.000000 6.582109 6.290881 2.413678 6.749277 3.935600 3.942039 5.291725 4.841167 3.545872 5.716221 5.519960 5.025547 7.191872 3.596279 2.725796 2.762828 5.551195 4.610328 2.162407 5.723348 4.820391 5.379744 1.081799 3.408431 2.142978 3.876594 3.392157 7.693152 7.526339 7.701833 4.260049 4.144332 2.570601 3.808847 2.684431 4.564792 6.416886 4.942633 0.000000 5.404657 3.099036 4.652987 7.168458 2.535944 6.987907 8.122557 6.515568 5.886163 7.884351 6.192425 4.880700 9.122718 7.297139 4.131891 2.655435 4.357650 4.618564 2.149689 3.489002 3.829836 3.179305 3.400714 1.082508 3.872444 2.150914 3.396491 9.254082 9.245980 9.996043 7.817225 8.066655 6.471116 4.571811 4.761593 5.385328 3.558384 4.137689 4.299191 0.000000 8.518618 6.617392 4.592970 8.565436 5.712017 5.995567 7.255380 6.823885 5.652742 7.682137 7.360661 6.646531 9.091774 5.534086 5.077737 4.672568 7.193405 5.785109 3.402246 7.016177 5.557947 6.230349 2.147625 3.874132 1.084186 3.402388 2.154033 9.727769 9.238191 9.567568 6.306177 5.702462 4.544875 6.137438 5.119407 5.602737 7.699672 5.187965 2.464014 4.956589 0.000000 7.643951 3.693348 6.074790 8.887028 4.871045 8.318943 9.514690 8.090387 7.346478 9.400133 7.866497 6.524900 10.674900 8.424900 5.959704 4.621331 6.309621 5.771916 3.403055 5.341799 4.699935 4.450935 3.878797 2.145959 3.402550 1.084022 2.155927 10.996001 10.671852 11.486269 9.101916 8.966663 7.482329 6.645101 6.468379 6.267460 5.541719 4.395967 4.960565 2.478645 4.298696 0.000000 8.951427 5.546334 6.049883 9.485682 6.067848 7.919835 9.155537 8.215567 7.252459 9.314777 8.354576 7.263522 10.660844 7.721045 6.312797 5.360291 7.497032 6.275914 3.878114 6.861795 5.496479 5.846805 3.396741 3.393472 2.152554 2.153908 1.084592 11.198054 10.667955 11.301142 8.492121 8.004012 6.732274 7.247460 6.601140 6.361761 7.351988 4.922377 4.285151 4.292955 2.480161 2.482896 0.000000 C20H16Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8125,-2.9772,1.7403;-3.803,-2.1759,-.9584;.7869,1.381,.1869;2.8823,-2.3805,-.7062;-1.4881,.1534,2.5538;2.9992,2.1167,-.0546;4.2428,1.648,-.3829;2.7387,-.0511,-.4253;2.0814,1.1383,-.0737;4.102,.3481,-.5987;2.1814,-1.3789,-.5668;.6798,-1.5268,-.5909;5.2666,-.4961,-.9881;2.805,3.5184,.2754;.3818,1.1697,1.5634;-1.1143,.9093,1.6685;-.0201,-2.2778,.3548;-.0434,-.9488,-1.6392;-2.0716,1.5816,.7569;-1.3954,-2.4705,.2648;-1.4135,-1.1398,-1.7679;-2.0699,-1.9065,-.8111;-1.7535,2.766,.0756;-3.3469,1.0176,.6035;-2.7008,3.3744,-.7427;-4.2825,1.6164,-.23;-3.9609,2.797,-.9036;5.4658,-1.2563,-.228;5.0672,-1.0254,-1.9236;6.1549,.1265,-1.1112;3.3246,3.7555,1.2056;3.1987,4.136,-.5326;1.7386,3.7044,.3904;.9015,.3052,1.9783;.6328,2.0571,2.1565;.4812,-.3445,-2.3701;-1.9228,-3.0405,1.0174;-1.959,-.6939,-2.5891;-.7777,3.2189,.1901;-3.5865,.103,1.1306;-2.4551,4.2959,-1.2584;-5.2595,1.1647,-.3584;-4.6923,3.2664,-1.5525; 0.2369761 0.1470818 0.1099303 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= 706 RedAO= T EigKep= 1.11D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.83D-07 NBFU= 702 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= 728 728 728 728 728 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2027.73252914096 -2027.73252914098 -0.000000000025 -2027.73252914 2 2.020972273679e+03 -1.044456236333e+04 3.557027777410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323532526 LenY= 11322994504 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13284 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 3.68D+02 7.61D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 7.77D+01 1.39D+00. 129 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 6.54D-01 9.06D-02. 129 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.03D-03 4.60D-03. 129 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 8.94D-06 2.56D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 1.88D-08 9.36D-06. 68 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 3.42D-11 3.66D-07. 3 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 5.37D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 842 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.730 13.256 383.526 28.778 -48.909 311.699 500.290 15.219 443.230 33.953 -69.951 375.525 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64043.100S 2023-04-18T19:51:56.000 -101.56325 -101.56286 -19.17814 -19.13228 -19.12051 -14.40669 -14.34223 -10.28789 -10.28281 -10.28019 -10.25650 -10.25291 -10.24683 -10.21953 -10.21176 -10.20740 -10.20180 -10.19942 -10.19627 -10.19552 -10.19093 -10.18845 -10.18759 -10.18686 -10.18408 -10.18308 -10.16548 -9.47806 -9.47765 -7.24258 -7.24225 -7.23294 -7.23253 -7.23253 -7.23202 -1.11040 -1.06595 -1.05630 -1.05187 -0.91798 -0.88255 -0.87304 -0.86782 -0.84050 -0.81653 -0.78181 -0.77040 -0.76124 -0.75575 -0.74806 -0.74257 -0.70196 -0.64912 -0.64525 -0.63521 -0.61819 -0.61471 -0.58937 -0.57632 -0.56968 -0.55135 -0.52765 -0.51429 -0.50843 -0.50326 -0.49568 -0.48499 -0.48227 -0.48010 -0.46741 -0.46358 -0.45003 -0.44793 -0.44615 -0.44242 -0.43234 -0.43026 -0.42563 -0.42137 -0.40844 -0.40711 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2.90418 2.91711 2.92669 2.93048 2.93662 2.94496 2.95185 2.96835 2.97148 2.99427 2.99510 3.00204 3.01908 3.03963 3.04913 3.06007 3.07001 3.10431 3.10916 3.12420 3.13644 3.15641 3.17039 3.17729 3.19982 3.20758 3.24016 3.26107 3.26708 3.28844 3.32629 3.34568 3.34896 3.36158 3.36793 3.38757 3.40363 3.40865 3.42725 3.47299 3.49261 3.52141 3.54335 3.54693 3.55098 3.59436 3.62248 3.62661 3.65265 3.73334 3.75478 3.77239 3.79510 3.80481 3.82152 3.82960 3.84487 3.86292 3.87785 3.90544 3.93378 3.99729 3.99839 4.02438 4.03103 4.05143 4.07913 4.14347 4.14657 4.16440 4.19875 4.21830 4.25483 4.32474 4.37860 4.46549 4.62355 4.82782 4.84100 4.99570 5.12303 5.12949 5.23424 5.25805 5.26418 5.41267 5.45792 5.74477 5.76465 5.86259 9.81633 9.82953 23.55573 23.65016 23.74195 23.83744 23.87175 23.90115 23.91500 23.92958 23.95204 23.96433 23.96878 23.97587 23.99029 24.04662 24.05868 24.06906 24.07380 24.09835 24.15560 24.18714 25.99254 26.04117 26.17152 26.28884 26.76104 26.85552 35.53111 35.58183 49.99114 50.01117 50.01909 215.81635 215.83112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.150820 0.021606 0.039313 -0.332709 -0.262653 0.166594 -0.244951 0.880239 0.096784 -0.477406 -0.663780 0.971429 -0.644614 -0.274475 -0.542110 0.275817 -0.057837 -0.902271 0.812586 -0.535331 -0.961662 0.997359 -0.515961 -0.096444 -0.219084 -0.494717 -0.200986 0.183673 0.178860 0.168468 0.205456 0.197763 0.193004 0.246619 0.251979 0.180883 0.193217 0.182666 0.171060 0.164188 0.162953 0.166897 0.166758 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C 0.150820 0.021606 0.039313 -0.332709 -0.262653 0.166594 -0.244951 0.880239 0.096784 -0.477406 -0.663780 0.971429 -0.113613 0.321747 -0.043512 0.275817 -0.057837 -0.721388 0.812586 -0.342114 -0.778996 0.997359 -0.344902 0.067744 -0.056132 -0.327820 -0.034227 -0.00000 -1.04243071e+00 3.68853738e+00 -7.82198920e-01 4.60729942e+02 1.32557281e+01 3.83526029e+02 2.87777982e+01 -4.89090768e+01 3.11698829e+02 -13.8714 -2.9027 0.0014 0.0019 0.0025 13.9086 20.2403 28.6360 37.3548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7098 27.6157 37.0289 42.1373 49.0610 73.2149 77.9121 88.3282 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Gaussian 16 18-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H16Cl2N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 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oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrazoxyfen/gaussian/octa #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 pyrazoxyfen CONF234 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 706 A 706 1134 733 104 104 2838.8882032664 43 43 43 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 -0.0581264757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.406358 0.000000 4.626871 5.918640 0.000000 3.259664 6.693242 4.397446 0.000000 3.969310 4.808312 3.504935 6.012365 0.000000 5.826765 8.094017 2.343898 4.545678 5.549205 0.000000 6.137331 8.926865 3.512780 4.264259 6.610668 1.369022 0.000000 4.118532 6.898779 2.497073 2.350678 5.175191 2.214644 2.269569 0.000000 4.673083 6.811199 1.342610 3.663770 4.540336 1.341673 2.242159 1.403655 0.000000 5.229631 8.305969 3.560051 2.990728 6.420644 2.154103 1.325132 1.431062 2.232207 0.000000 3.122645 6.049993 3.182813 1.230348 5.054837 3.626394 3.666786 1.446993 2.567003 2.583070 0.000000 2.748813 4.544503 3.011933 2.364964 4.172773 4.352244 4.776732 2.538506 3.055204 3.902094 1.509056 0.000000 5.782560 9.223873 4.997183 3.052023 7.654523 3.583211 2.451805 2.627698 3.694950 1.490176 3.236477 4.717831 0.000000 6.950454 8.809850 2.940954 5.980494 5.911431 1.453014 2.449307 3.638202 2.512082 3.535059 5.008200 5.542626 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0.2369761 0.1470818 0.1099303 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= 706 RedAO= T EigKep= 1.11D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.83D-07 NBFU= 702 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= 726 723 724 724 726 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2027.73252914064 -2027.73252914105 -0.000000000416 -2027.73252914 2 2.020972273674e+03 -1.044456236388e+04 3.557027777957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323532526 LenY= 11322994504 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. PT812.400S 2023-04-18T19:53:39.000 -101.56325 -101.56286 -19.17814 -19.13228 -19.12051 -14.40669 -14.34223 -10.28789 -10.28281 -10.28019 -10.25650 -10.25291 -10.24683 -10.21953 -10.21176 -10.20740 -10.20180 -10.19942 -10.19627 -10.19552 -10.19093 -10.18845 -10.18759 -10.18686 -10.18408 -10.18308 -10.16548 -9.47806 -9.47765 -7.24258 -7.24225 -7.23294 -7.23253 -7.23253 -7.23202 -1.11040 -1.06595 -1.05630 -1.05187 -0.91798 -0.88255 -0.87304 -0.86782 -0.84050 -0.81653 -0.78181 -0.77040 -0.76124 -0.75575 -0.74806 -0.74257 -0.70196 -0.64912 -0.64525 -0.63521 -0.61819 -0.61471 -0.58937 -0.57632 -0.56968 -0.55135 -0.52765 -0.51429 -0.50843 -0.50326 -0.49568 -0.48499 -0.48227 -0.48010 -0.46741 -0.46358 -0.45003 -0.44793 -0.44615 -0.44242 -0.43234 -0.43026 -0.42563 -0.42137 -0.40844 -0.40711 -0.40385 -0.40137 -0.39748 -0.38728 -0.38115 -0.37739 -0.37686 -0.37090 -0.36570 -0.35379 -0.34177 -0.33020 -0.32732 -0.32378 -0.30368 -0.28086 -0.27536 -0.27182 -0.26913 -0.26759 -0.26333 -0.26185 -0.25760 -0.07810 -0.06689 -0.03695 -0.03036 -0.02223 -0.00994 -0.00367 -0.00102 0.00930 0.01232 0.01589 0.01851 0.02169 0.02943 0.03515 0.03600 0.04046 0.04172 0.04755 0.04955 0.05380 0.05876 0.06162 0.06469 0.06744 0.06997 0.07215 0.07379 0.07790 0.08298 0.08462 0.08801 0.09027 0.09317 0.09498 0.10066 0.10127 0.10658 0.11024 0.11222 0.11684 0.11826 0.12336 0.12521 0.12845 0.13027 0.13390 0.13552 0.13577 0.13950 0.14058 0.14382 0.14799 0.15256 0.15676 0.15828 0.16350 0.16502 0.16738 0.16888 0.17360 0.17598 0.17728 0.17934 0.18187 0.18423 0.18823 0.19060 0.19266 0.19525 0.19785 0.19952 0.20134 0.20356 0.20503 0.21107 0.21265 0.21449 0.21692 0.21887 0.22122 0.22630 0.22684 0.22736 0.22950 0.23319 0.23583 0.23775 0.23944 0.24354 0.24517 0.24699 0.25072 0.25182 0.25413 0.25651 0.25968 0.26194 0.26354 0.26573 0.26785 0.27057 0.27279 0.27564 0.27738 0.28029 0.28144 0.28380 0.28612 0.28783 0.29249 0.29538 0.29864 0.29924 0.30157 0.30438 0.30869 0.31277 0.31665 0.31945 0.32124 0.32397 0.32471 0.32982 0.33352 0.33594 0.34124 0.34284 0.34671 0.34742 0.35299 0.35891 0.36144 0.36508 0.36957 0.37513 0.37961 0.38252 0.38919 0.39428 0.39631 0.40223 0.40747 0.41318 0.41727 0.42907 0.43490 0.43712 0.43940 0.44934 0.45401 0.46114 0.47292 0.47823 0.48120 0.49164 0.49749 0.50063 0.50525 0.50872 0.51750 0.52278 0.52435 0.52823 0.53010 0.53209 0.54576 0.54921 0.55214 0.55779 0.55968 0.56786 0.57250 0.57779 0.58696 0.58784 0.59312 0.59813 0.60317 0.60618 0.60956 0.61620 0.62726 0.62977 0.63979 0.64159 0.64699 0.65174 0.65216 0.65695 0.66231 0.66327 0.66728 0.67171 0.67548 0.68306 0.68683 0.68791 0.69144 0.69275 0.69761 0.70258 0.70933 0.71070 0.71883 0.72032 0.72345 0.73322 0.73400 0.73996 0.74720 0.75218 0.75831 0.75891 0.76141 0.76967 0.78232 0.78371 0.78995 0.79676 0.79974 0.80659 0.81086 0.81393 0.82557 0.83433 0.83836 0.84323 0.84670 0.84803 0.85802 0.86563 0.86767 0.87287 0.87866 0.88013 0.89012 0.89269 0.89564 0.90266 0.90688 0.90924 0.91251 0.91698 0.92493 0.92843 0.94069 0.94166 0.94655 0.94872 0.95888 0.96330 0.96762 0.97428 0.97877 0.98466 0.99156 0.99454 1.00220 1.01309 1.01836 1.02396 1.02861 1.03592 1.04481 1.05320 1.06791 1.07304 1.07727 1.08218 1.09158 1.10240 1.10560 1.10901 1.12120 1.12341 1.13106 1.15058 1.15387 1.16382 1.17295 1.18277 1.19847 1.20267 1.21029 1.23263 1.23433 1.23805 1.24413 1.26077 1.26356 1.26856 1.27831 1.28108 1.28754 1.30013 1.30395 1.31473 1.32127 1.33180 1.33783 1.34209 1.35332 1.36784 1.37713 1.39489 1.40855 1.41981 1.43170 1.45827 1.46036 1.46768 1.47485 1.48052 1.49173 1.49977 1.51384 1.51686 1.52370 1.52777 1.53674 1.53697 1.54887 1.55451 1.56545 1.56723 1.57170 1.57616 1.57988 1.58435 1.59357 1.60000 1.60820 1.61971 1.62767 1.63492 1.63933 1.64842 1.65215 1.65499 1.66156 1.67812 1.68119 1.69601 1.70262 1.70875 1.70898 1.71719 1.72368 1.73223 1.74624 1.75446 1.75971 1.77097 1.77152 1.78625 1.79226 1.80144 1.80898 1.81299 1.82593 1.83480 1.84572 1.85790 1.87540 1.88282 1.89319 1.91100 1.91734 1.91778 1.92663 1.93214 1.94333 1.94744 1.95343 1.95778 1.95976 1.96720 1.97075 1.98411 1.98632 2.00041 2.00335 2.01158 2.01612 2.02687 2.03030 2.04593 2.04819 2.05028 2.06446 2.07070 2.07596 2.09314 2.09589 2.09937 2.12137 2.13494 2.14181 2.15586 2.16171 2.18892 2.19855 2.20373 2.22777 2.22965 2.25304 2.26461 2.28074 2.29304 2.32168 2.32490 2.33532 2.34833 2.35301 2.37409 2.37799 2.39468 2.40718 2.42985 2.44333 2.44666 2.45151 2.46046 2.47036 2.47643 2.48346 2.49432 2.50735 2.52716 2.53546 2.54002 2.55311 2.56022 2.56864 2.57397 2.59320 2.59663 2.60561 2.62325 2.62944 2.63837 2.65296 2.66141 2.66842 2.67573 2.67996 2.69370 2.69856 2.71580 2.72234 2.72795 2.74421 2.75458 2.76325 2.76912 2.77668 2.78101 2.78347 2.79514 2.80530 2.81120 2.81819 2.82929 2.84587 2.85090 2.85150 2.86103 2.86966 2.87600 2.87830 2.89326 2.89661 2.90418 2.91711 2.92669 2.93048 2.93662 2.94496 2.95185 2.96835 2.97148 2.99427 2.99510 3.00204 3.01908 3.03963 3.04913 3.06007 3.07001 3.10431 3.10916 3.12420 3.13644 3.15641 3.17039 3.17729 3.19982 3.20758 3.24016 3.26107 3.26708 3.28844 3.32629 3.34568 3.34896 3.36158 3.36793 3.38757 3.40363 3.40865 3.42725 3.47299 3.49261 3.52141 3.54335 3.54693 3.55098 3.59436 3.62248 3.62661 3.65265 3.73334 3.75478 3.77239 3.79510 3.80481 3.82152 3.82960 3.84487 3.86292 3.87785 3.90544 3.93378 3.99729 3.99839 4.02438 4.03103 4.05143 4.07913 4.14347 4.14657 4.16440 4.19875 4.21830 4.25483 4.32474 4.37860 4.46549 4.62355 4.82782 4.84100 4.99570 5.12303 5.12949 5.23424 5.25805 5.26418 5.41267 5.45792 5.74477 5.76465 5.86259 9.81633 9.82953 23.55573 23.65016 23.74195 23.83744 23.87175 23.90115 23.91500 23.92958 23.95204 23.96433 23.96878 23.97587 23.99029 24.04662 24.05868 24.06906 24.07380 24.09835 24.15560 24.18714 25.99254 26.04117 26.17152 26.28884 26.76104 26.85552 35.53111 35.58183 49.99114 50.01117 50.01909 215.81635 215.83112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.150820 0.021606 0.039313 -0.332709 -0.262653 0.166594 -0.244951 0.880239 0.096784 -0.477406 -0.663780 0.971429 -0.644614 -0.274475 -0.542110 0.275817 -0.057837 -0.902271 0.812586 -0.535331 -0.961662 0.997359 -0.515961 -0.096444 -0.219084 -0.494717 -0.200986 0.183673 0.178860 0.168468 0.205456 0.197763 0.193004 0.246619 0.251979 0.180883 0.193217 0.182666 0.171060 0.164188 0.162953 0.166897 0.166758 -0.00000 -2.6496 9.3753 -1.9882 9.9433 -178.7316 -164.7706 -173.2465 6.8084 12.2916 -1.0220 -6.4820 7.4790 -0.9969 6.8084 12.2916 -1.0220 -100.7674 120.4531 -26.2921 -24.5447 27.1999 -11.0654 23.0491 12.9711 15.5383 27.9589 -7759.0108 -4177.0150 -1446.9621 -197.4314 110.6461 204.5523 -100.1843 82.3727 -1.6595 -2096.1879 -1541.6735 -939.8123 -88.8894 97.2651 4.8935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-04-18T00:00:00.000 0 Wavefunction pyrazoxyfen CONF234 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2027.7325291 RMSD=5.195e-10 Dipole=-3.069034,1.02096,2.2005626 Quadrupole=3.7569389,-4.5154904,0.7585514,8.4120282,-2.9851385,6.3123561 PG=C01 [X(C20H16Cl2N2O3)] 0 1.9407907076 -0.8259597947 -2.7459562051 0 2.2428631493 3.8146952146 0.0111758573 0 -1.4157910811 -0.8180021665 0.4385733856 0 2.4110970718 -2.8712633014 -0.2517722226 0 -1.2795700135 1.4386530872 -2.2397691158 0 -1.9632113734 -3.0333081341 0.9739321454 0 -1.3862574572 -4.269027832 1.0936874224 0 0.1657276482 -2.7503960841 0.4333526419 0 -1.0722452115 -2.1072432969 0.588355108 0 -0.1121578433 -4.114782459 0.7637568661 0 1.4301827022 -2.1804583712 0.0209051548 0 1.5564334843 -0.6774945663 -0.0281997614 0 0.8318763707 -5.2675583581 0.7868201919 0 -3.3808054477 -2.8548112963 1.2381605274 0 -1.784661132 -0.427690949 -0.9086525045 0 -1.6077893546 1.069151657 -1.1214732143 0 1.8517408573 0.017345341 -1.2022524169 0 1.4431918696 0.0534106868 1.1587839325 0 -1.8654930826 2.0316514156 -0.0230006198 0 2.047161911 1.3951430955 -1.208408417 0 1.6528774035 1.4264600804 1.1887997485 0 1.9584796983 2.0777430452 -0.0014050803 0 -2.6687170956 1.7118483962 1.0817954176 0 -1.3035028328 3.3133388765 -0.1207240626 0 -2.9056131209 2.6638133488 2.0691098322 0 -1.5254349507 4.2538739553 0.8767227161 0 -2.3282500798 3.9305146633 1.9729940686 0 1.2218071804 -5.4695819459 -0.2143573629 0 1.6920293323 -5.0526480153 1.4264795961 0 0.3235022649 -6.1595346847 1.1581039729 0 -3.967539363 -3.3873816802 0.4875389761 0 -3.6135945626 -3.2439314511 2.2299911973 0 -3.6106536813 -1.7914638392 1.2002717309 0 -1.1557414556 -0.9450802332 -1.6341040311 0 -2.8329665395 -0.6930724512 -1.0898361631 0 1.1929937749 -0.4674870421 2.0757591465 0 2.2572224194 1.9182465437 -2.1312702549 0 1.5707877665 1.9779620577 2.116090497 0 -3.1170485453 0.7310932206 1.167865914 0 -0.6835686802 3.554235842 -0.9748163202 0 -3.5364022324 2.4166444439 2.9155565181 0 -1.0725730701 5.2360728712 0.803885842 0 -2.5039149206 4.6656529149 2.7508455227 Gaussian 16 18-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H16Cl2N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9408,-.826,-2.746;2.2429,3.8147,.0112;-1.4158,-.818,.4386;2.4111,-2.8713,-.2518;-1.2796,1.4387,-2.2398;-1.9632,-3.0333,.9739;-1.3863,-4.269,1.0937;.1657,-2.7504,.4334;-1.0722,-2.1072,.5884;-.1122,-4.1148,.7638;1.4302,-2.1805,.0209;1.5564,-.6775,-.0282;.8319,-5.2676,.7868;-3.3808,-2.8548,1.2382;-1.7847,-.4277,-.9087;-1.6078,1.0692,-1.1215;1.8517,.0173,-1.2023;1.4432,.0534,1.1588;-1.8655,2.0317,-.023;2.0472,1.3951,-1.2084;1.6529,1.4265,1.1888;1.9585,2.0777,-.0014;-2.6687,1.7118,1.0818;-1.3035,3.3133,-.1207;-2.9056,2.6638,2.0691;-1.5254,4.2539,.8767;-2.3283,3.9305,1.973;1.2218,-5.4696,-.2144;1.692,-5.0526,1.4265;.3235,-6.1595,1.1581;-3.9675,-3.3874,.4875;-3.6136,-3.2439,2.23;-3.6107,-1.7915,1.2003;-1.1557,-.9451,-1.6341;-2.833,-.6931,-1.0898;1.193,-.4675,2.0758;2.2572,1.9182,-2.1313;1.5708,1.978,2.1161;-3.117,.7311,1.1679;-.6836,3.5542,-.9748;-3.5364,2.4166,2.9156;-1.0726,5.2361,.8039;-2.5039,4.6657,2.7508; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrazoxyfen/gaussian/octa #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 pyrazoxyfen CONF234 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 706 A 706 1134 733 104 104 2838.8882032664 43 43 43 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 -0.0581264757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.406358 0.000000 4.626871 5.918640 0.000000 3.259664 6.693242 4.397446 0.000000 3.969310 4.808312 3.504935 6.012365 0.000000 5.826765 8.094017 2.343898 4.545678 5.549205 0.000000 6.137331 8.926865 3.512780 4.264259 6.610668 1.369022 0.000000 4.118532 6.898779 2.497073 2.350678 5.175191 2.214644 2.269569 0.000000 4.673083 6.811199 1.342610 3.663770 4.540336 1.341673 2.242159 1.403655 0.000000 5.229631 8.305969 3.560051 2.990728 6.420644 2.154103 1.325132 1.431062 2.232207 0.000000 3.122645 6.049993 3.182813 1.230348 5.054837 3.626394 3.666786 1.446993 2.567003 2.583070 0.000000 2.748813 4.544503 3.011933 2.364964 4.172773 4.352244 4.776732 2.538506 3.055204 3.902094 1.509056 0.000000 5.782560 9.223873 4.997183 3.052023 7.654523 3.583211 2.451805 2.627698 3.694950 1.490176 3.236477 4.717831 0.000000 6.950454 8.809850 2.940954 5.980494 5.911431 1.453014 2.449307 3.638202 2.512082 3.535059 5.008200 5.542626 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7.693152 7.526339 7.701833 4.260049 4.144332 2.570601 3.808847 2.684431 4.564792 6.416886 4.942633 0.000000 5.404657 3.099036 4.652987 7.168458 2.535944 6.987907 8.122557 6.515568 5.886163 7.884351 6.192425 4.880700 9.122718 7.297139 4.131891 2.655435 4.357650 4.618564 2.149689 3.489002 3.829836 3.179305 3.400714 1.082508 3.872444 2.150914 3.396491 9.254082 9.245980 9.996043 7.817225 8.066655 6.471116 4.571811 4.761593 5.385328 3.558384 4.137689 4.299191 0.000000 8.518618 6.617392 4.592970 8.565436 5.712017 5.995567 7.255380 6.823885 5.652742 7.682137 7.360661 6.646531 9.091774 5.534086 5.077737 4.672568 7.193405 5.785109 3.402246 7.016177 5.557947 6.230349 2.147625 3.874132 1.084186 3.402388 2.154033 9.727769 9.238191 9.567568 6.306177 5.702462 4.544875 6.137438 5.119407 5.602737 7.699672 5.187965 2.464014 4.956589 0.000000 7.643951 3.693348 6.074790 8.887028 4.871045 8.318943 9.514690 8.090387 7.346478 9.400133 7.866497 6.524900 10.674900 8.424900 5.959704 4.621331 6.309621 5.771916 3.403055 5.341799 4.699935 4.450935 3.878797 2.145959 3.402550 1.084022 2.155927 10.996001 10.671852 11.486269 9.101916 8.966663 7.482329 6.645101 6.468379 6.267460 5.541719 4.395967 4.960565 2.478645 4.298696 0.000000 8.951427 5.546334 6.049883 9.485682 6.067848 7.919835 9.155537 8.215567 7.252459 9.314777 8.354576 7.263522 10.660844 7.721045 6.312797 5.360291 7.497032 6.275914 3.878114 6.861795 5.496479 5.846805 3.396741 3.393472 2.152554 2.153908 1.084592 11.198054 10.667955 11.301142 8.492121 8.004012 6.732274 7.247460 6.601140 6.361761 7.351988 4.922377 4.285151 4.292955 2.480161 2.482896 0.000000 C20H16Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 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0.2369761 0.1470818 0.1099303 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= 706 RedAO= T EigKep= 1.11D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.83D-07 NBFU= 702 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= 726 723 724 724 726 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2027.73252914064 -2027.73252914 1 2.020972273681e+03 -1.044456236390e+04 3.557027777969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323532526 LenY= 11322994504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9101 317.08 0.0023 0.000 96 105 -0.11271 97 105 0.47781 99 105 -0.31281 100 105 0.23578 101 105 -0.13031 103 105 0.24699 -2027.58883402 2 Singlet-A 4.0500 306.13 0.0085 0.000 98 106 0.52349 101 106 -0.17922 104 105 0.11713 104 106 -0.35107 3 Singlet-A 4.2477 291.88 0.0061 0.000 104 105 0.68751 4 Singlet-A 4.4170 280.70 0.0116 0.000 97 105 -0.17052 99 105 0.27026 101 105 -0.35043 103 105 0.47538 5 Singlet-A 4.4882 276.25 0.0814 0.000 98 106 0.19022 99 105 -0.12922 101 105 0.26731 102 105 -0.32053 102 106 0.16084 103 105 0.10912 104 106 0.43788 6 Singlet-A 4.5020 275.40 0.0119 0.000 99 105 0.13621 100 105 0.48439 101 105 -0.18533 103 105 -0.35999 104 106 0.19172 7 Singlet-A 4.5176 274.45 0.0193 0.000 98 106 0.15648 100 105 -0.15028 101 105 -0.11048 102 105 0.54728 102 106 0.10186 103 106 -0.12801 104 106 0.29069 8 Singlet-A 4.5490 272.55 0.0208 0.000 97 105 -0.17877 100 105 0.39489 101 105 0.40666 102 105 0.25476 103 105 0.23914 103 106 -0.10217 9 Singlet-A 4.6161 268.59 0.0449 0.000 100 106 -0.13277 102 105 0.12033 102 106 0.17583 103 106 0.64255 10 Singlet-A 4.7093 263.27 0.1136 0.000 98 106 0.17311 99 106 -0.14794 100 106 0.46354 101 106 0.33961 102 106 0.21986 104 107 -0.20597 PT24742.700S 2023-04-18T20:45:24.000 -101.56325 -101.56286 -19.17814 -19.13228 -19.12051 -14.40669 -14.34223 -10.28789 -10.28281 -10.28019 -10.25650 -10.25291 -10.24683 -10.21953 -10.21176 -10.20740 -10.20180 -10.19942 -10.19627 -10.19552 -10.19093 -10.18845 -10.18759 -10.18686 -10.18408 -10.18308 -10.16548 -9.47806 -9.47765 -7.24258 -7.24225 -7.23294 -7.23253 -7.23253 -7.23202 -1.11040 -1.06595 -1.05630 -1.05187 -0.91798 -0.88255 -0.87304 -0.86782 -0.84050 -0.81653 -0.78181 -0.77040 -0.76124 -0.75575 -0.74806 -0.74257 -0.70196 -0.64912 -0.64525 -0.63521 -0.61819 -0.61471 -0.58937 -0.57632 -0.56968 -0.55135 -0.52765 -0.51429 -0.50843 -0.50326 -0.49568 -0.48499 -0.48227 -0.48010 -0.46741 -0.46358 -0.45003 -0.44793 -0.44615 -0.44242 -0.43234 -0.43026 -0.42563 -0.42137 -0.40844 -0.40711 -0.40385 -0.40137 -0.39748 -0.38728 -0.38115 -0.37739 -0.37686 -0.37090 -0.36570 -0.35379 -0.34177 -0.33020 -0.32732 -0.32378 -0.30368 -0.28086 -0.27536 -0.27182 -0.26913 -0.26759 -0.26333 -0.26185 -0.25760 -0.07810 -0.06689 -0.03695 -0.03036 -0.02223 -0.00994 -0.00367 -0.00102 0.00930 0.01232 0.01589 0.01851 0.02169 0.02943 0.03515 0.03600 0.04046 0.04172 0.04755 0.04955 0.05380 0.05876 0.06162 0.06469 0.06744 0.06997 0.07215 0.07379 0.07790 0.08298 0.08462 0.08801 0.09027 0.09317 0.09498 0.10066 0.10127 0.10658 0.11024 0.11222 0.11684 0.11826 0.12336 0.12521 0.12845 0.13027 0.13390 0.13552 0.13577 0.13950 0.14058 0.14382 0.14799 0.15256 0.15676 0.15828 0.16350 0.16502 0.16738 0.16888 0.17360 0.17598 0.17728 0.17934 0.18187 0.18423 0.18823 0.19060 0.19266 0.19525 0.19785 0.19952 0.20134 0.20356 0.20503 0.21107 0.21265 0.21449 0.21692 0.21887 0.22122 0.22630 0.22684 0.22736 0.22950 0.23319 0.23583 0.23775 0.23944 0.24354 0.24517 0.24699 0.25072 0.25182 0.25413 0.25651 0.25968 0.26194 0.26354 0.26573 0.26785 0.27057 0.27279 0.27564 0.27738 0.28029 0.28144 0.28380 0.28612 0.28783 0.29249 0.29538 0.29864 0.29924 0.30157 0.30438 0.30869 0.31277 0.31665 0.31945 0.32124 0.32397 0.32471 0.32982 0.33352 0.33594 0.34124 0.34284 0.34671 0.34742 0.35299 0.35891 0.36144 0.36508 0.36957 0.37513 0.37961 0.38252 0.38919 0.39428 0.39631 0.40223 0.40747 0.41318 0.41727 0.42907 0.43490 0.43712 0.43940 0.44934 0.45401 0.46114 0.47292 0.47823 0.48120 0.49164 0.49749 0.50063 0.50525 0.50872 0.51750 0.52278 0.52435 0.52823 0.53010 0.53209 0.54576 0.54921 0.55214 0.55779 0.55968 0.56786 0.57250 0.57779 0.58696 0.58784 0.59312 0.59813 0.60317 0.60618 0.60956 0.61620 0.62726 0.62977 0.63979 0.64159 0.64699 0.65174 0.65216 0.65695 0.66231 0.66327 0.66728 0.67171 0.67548 0.68306 0.68683 0.68791 0.69144 0.69275 0.69761 0.70258 0.70933 0.71070 0.71883 0.72032 0.72345 0.73322 0.73400 0.73996 0.74720 0.75218 0.75831 0.75891 0.76141 0.76967 0.78232 0.78371 0.78995 0.79676 0.79974 0.80659 0.81086 0.81393 0.82557 0.83433 0.83836 0.84323 0.84670 0.84803 0.85802 0.86563 0.86767 0.87287 0.87866 0.88013 0.89012 0.89269 0.89564 0.90266 0.90688 0.90924 0.91251 0.91698 0.92493 0.92843 0.94069 0.94166 0.94655 0.94872 0.95888 0.96330 0.96762 0.97428 0.97877 0.98466 0.99156 0.99454 1.00220 1.01309 1.01836 1.02396 1.02861 1.03592 1.04481 1.05320 1.06791 1.07304 1.07727 1.08218 1.09158 1.10240 1.10560 1.10901 1.12120 1.12341 1.13106 1.15058 1.15387 1.16382 1.17295 1.18277 1.19847 1.20267 1.21029 1.23263 1.23433 1.23805 1.24413 1.26077 1.26356 1.26856 1.27831 1.28108 1.28754 1.30013 1.30395 1.31473 1.32127 1.33180 1.33783 1.34209 1.35332 1.36784 1.37713 1.39489 1.40855 1.41981 1.43170 1.45827 1.46036 1.46768 1.47485 1.48052 1.49173 1.49977 1.51384 1.51686 1.52370 1.52777 1.53674 1.53697 1.54887 1.55451 1.56545 1.56723 1.57170 1.57616 1.57988 1.58435 1.59357 1.60000 1.60820 1.61971 1.62767 1.63492 1.63933 1.64842 1.65215 1.65499 1.66156 1.67812 1.68119 1.69601 1.70262 1.70875 1.70898 1.71719 1.72368 1.73223 1.74624 1.75446 1.75971 1.77097 1.77152 1.78625 1.79226 1.80144 1.80898 1.81299 1.82593 1.83480 1.84572 1.85790 1.87540 1.88282 1.89319 1.91100 1.91734 1.91778 1.92663 1.93214 1.94333 1.94744 1.95343 1.95778 1.95976 1.96720 1.97075 1.98411 1.98632 2.00041 2.00335 2.01158 2.01612 2.02687 2.03030 2.04593 2.04819 2.05028 2.06446 2.07070 2.07596 2.09314 2.09589 2.09937 2.12137 2.13494 2.14181 2.15586 2.16171 2.18892 2.19855 2.20373 2.22777 2.22965 2.25304 2.26461 2.28074 2.29304 2.32168 2.32490 2.33532 2.34833 2.35301 2.37409 2.37799 2.39468 2.40718 2.42985 2.44333 2.44666 2.45151 2.46046 2.47036 2.47643 2.48346 2.49432 2.50735 2.52716 2.53546 2.54002 2.55311 2.56022 2.56864 2.57397 2.59320 2.59663 2.60561 2.62325 2.62944 2.63837 2.65296 2.66141 2.66842 2.67573 2.67996 2.69370 2.69856 2.71580 2.72234 2.72795 2.74421 2.75458 2.76325 2.76912 2.77668 2.78101 2.78347 2.79514 2.80530 2.81120 2.81819 2.82929 2.84587 2.85090 2.85150 2.86103 2.86966 2.87600 2.87830 2.89326 2.89661 2.90418 2.91711 2.92669 2.93048 2.93662 2.94496 2.95185 2.96835 2.97148 2.99427 2.99510 3.00204 3.01908 3.03963 3.04913 3.06007 3.07001 3.10431 3.10916 3.12420 3.13644 3.15641 3.17039 3.17729 3.19982 3.20758 3.24016 3.26107 3.26708 3.28844 3.32629 3.34568 3.34896 3.36158 3.36793 3.38757 3.40363 3.40865 3.42725 3.47299 3.49261 3.52141 3.54335 3.54693 3.55098 3.59436 3.62248 3.62661 3.65265 3.73334 3.75478 3.77239 3.79510 3.80481 3.82152 3.82960 3.84487 3.86292 3.87785 3.90544 3.93378 3.99729 3.99839 4.02438 4.03103 4.05143 4.07913 4.14347 4.14657 4.16440 4.19875 4.21830 4.25483 4.32474 4.37860 4.46549 4.62355 4.82782 4.84100 4.99570 5.12303 5.12949 5.23424 5.25805 5.26418 5.41267 5.45792 5.74477 5.76465 5.86259 9.81633 9.82953 23.55573 23.65016 23.74195 23.83744 23.87175 23.90115 23.91500 23.92958 23.95204 23.96433 23.96878 23.97587 23.99029 24.04662 24.05868 24.06906 24.07380 24.09835 24.15560 24.18714 25.99254 26.04117 26.17152 26.28884 26.76104 26.85552 35.53111 35.58183 49.99114 50.01117 50.01909 215.81635 215.83112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.150820 0.021606 0.039313 -0.332709 -0.262652 0.166594 -0.244951 0.880239 0.096784 -0.477406 -0.663780 0.971429 -0.644614 -0.274475 -0.542110 0.275817 -0.057837 -0.902271 0.812586 -0.535331 -0.961662 0.997359 -0.515961 -0.096444 -0.219084 -0.494717 -0.200986 0.183673 0.178860 0.168468 0.205456 0.197763 0.193004 0.246619 0.251979 0.180883 0.193217 0.182666 0.171060 0.164188 0.162953 0.166897 0.166758 -0.00000 -2.6496 9.3753 -1.9882 9.9433 -178.7316 -164.7706 -173.2465 6.8084 12.2916 -1.0220 -6.4820 7.4790 -0.9969 6.8084 12.2916 -1.0220 -100.7674 120.4531 -26.2921 -24.5447 27.1999 -11.0654 23.0491 12.9711 15.5383 27.9589 -7759.0107 -4177.0150 -1446.9621 -197.4314 110.6461 204.5523 -100.1843 82.3727 -1.6595 -2096.1879 -1541.6735 -939.8123 -88.8894 97.2651 4.8935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-04-18T00:00:00.000 0 Electronic spectrum pyrazoxyfen CONF234 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2027.7325291 RMSD=7.106e-09 PG=C01 [X(C20H16Cl2N2O3)] 0 1.9407907076 -0.8259597947 -2.7459562051 0 2.2428631493 3.8146952146 0.0111758573 0 -1.4157910811 -0.8180021665 0.4385733856 0 2.4110970718 -2.8712633014 -0.2517722226 0 -1.2795700135 1.4386530872 -2.2397691158 0 -1.9632113734 -3.0333081341 0.9739321454 0 -1.3862574572 -4.269027832 1.0936874224 0 0.1657276482 -2.7503960841 0.4333526419 0 -1.0722452115 -2.1072432969 0.588355108 0 -0.1121578433 -4.114782459 0.7637568661 0 1.4301827022 -2.1804583712 0.0209051548 0 1.5564334843 -0.6774945663 -0.0281997614 0 0.8318763707 -5.2675583581 0.7868201919 0 -3.3808054477 -2.8548112963 1.2381605274 0 -1.784661132 -0.427690949 -0.9086525045 0 -1.6077893546 1.069151657 -1.1214732143 0 1.8517408573 0.017345341 -1.2022524169 0 1.4431918696 0.0534106868 1.1587839325 0 -1.8654930826 2.0316514156 -0.0230006198 0 2.047161911 1.3951430955 -1.208408417 0 1.6528774035 1.4264600804 1.1887997485 0 1.9584796983 2.0777430452 -0.0014050803 0 -2.6687170956 1.7118483962 1.0817954176 0 -1.3035028328 3.3133388765 -0.1207240626 0 -2.9056131209 2.6638133488 2.0691098322 0 -1.5254349507 4.2538739553 0.8767227161 0 -2.3282500798 3.9305146633 1.9729940686 0 1.2218071804 -5.4695819459 -0.2143573629 0 1.6920293323 -5.0526480153 1.4264795961 0 0.3235022649 -6.1595346847 1.1581039729 0 -3.967539363 -3.3873816802 0.4875389761 0 -3.6135945626 -3.2439314511 2.2299911973 0 -3.6106536813 -1.7914638392 1.2002717309 0 -1.1557414556 -0.9450802332 -1.6341040311 0 -2.8329665395 -0.6930724512 -1.0898361631 0 1.1929937749 -0.4674870421 2.0757591465 0 2.2572224194 1.9182465437 -2.1312702549 0 1.5707877665 1.9779620577 2.116090497 0 -3.1170485453 0.7310932206 1.167865914 0 -0.6835686802 3.554235842 -0.9748163202 0 -3.5364022324 2.4166444439 2.9155565181 0 -1.0725730701 5.2360728712 0.803885842 0 -2.5039149206 4.6656529149 2.7508455227 Gaussian 16 18-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H16Cl2N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 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oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrazoxyfen/gaussian/octa #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 pyrazoxyfen CONF234 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1375 A 1213 A 1213 1776 1375 104 104 2838.8882032664 43 43 43 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 -0.0581264757 PCM SMD-Coulomb. 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8125,-2.9772,1.7403;-3.803,-2.1759,-.9584;.7869,1.381,.1869;2.8823,-2.3805,-.7062;-1.4881,.1534,2.5538;2.9992,2.1167,-.0546;4.2428,1.648,-.3829;2.7387,-.0511,-.4253;2.0814,1.1383,-.0737;4.102,.3481,-.5987;2.1814,-1.3789,-.5668;.6798,-1.5268,-.5909;5.2666,-.4961,-.9881;2.805,3.5184,.2754;.3818,1.1697,1.5634;-1.1143,.9093,1.6685;-.0201,-2.2778,.3548;-.0434,-.9488,-1.6392;-2.0716,1.5816,.7569;-1.3954,-2.4705,.2648;-1.4135,-1.1398,-1.7679;-2.0699,-1.9065,-.8111;-1.7535,2.766,.0756;-3.3469,1.0176,.6035;-2.7008,3.3744,-.7427;-4.2825,1.6164,-.23;-3.9609,2.797,-.9036;5.4658,-1.2563,-.228;5.0672,-1.0254,-1.9236;6.1549,.1265,-1.1112;3.3246,3.7555,1.2056;3.1987,4.136,-.5326;1.7386,3.7044,.3904;.9015,.3052,1.9783;.6328,2.0571,2.1565;.4812,-.3445,-2.3701;-1.9228,-3.0405,1.0174;-1.959,-.6939,-2.5891;-.7777,3.2189,.1901;-3.5865,.103,1.1306;-2.4551,4.2959,-1.2584;-5.2595,1.1647,-.3584;-4.6923,3.2664,-1.5525; 0.2369761 0.1470818 0.1099303 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= 1213 RedAO= T EigKep= 1.00D-06 NBF= 1213 NBsUse= 1207 1.00D-06 EigRej= 7.23D-07 NBFU= 1207 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= 1345 1345 1345 1345 1345 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2027.73708840475 -2027.81851969249 -0.081431287743 -2027.81844405445 0.000075638040 -2027.81895643971 -0.000512385259 -2027.81902555388 -0.000069114170 -2027.81903008098 -0.000004527104 -2027.81903105230 -0.000000971318 -2027.81903109232 -0.000000040020 -2027.81903110263 -0.000000010312 -2027.81903110255 0.000000000082 -2027.81903110253 0.000000000019 -2027.81903110292 -0.000000000390 -2027.81903110 12 2.020593644002e+03 -1.044472217566e+04 3.557479717449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320816262 LenY= 11318924262 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. PT25747.700S 2023-04-18T21:39:07.000 -101.56118 -101.56071 -19.17705 -19.13093 -19.11881 -14.40488 -14.34069 -10.28482 -10.27994 -10.27691 -10.25405 -10.25051 -10.24447 -10.21756 -10.20974 -10.20530 -10.19958 -10.19743 -10.19465 -10.19349 -10.18947 -10.18708 -10.18615 -10.18444 -10.18268 -10.18168 -10.16397 -9.47614 -9.47566 -7.23993 -7.23952 -7.23140 -7.23100 -7.23092 -7.23041 -1.10657 -1.06201 -1.05226 -1.04766 -0.91470 -0.87919 -0.87118 -0.86497 -0.83784 -0.81355 -0.77989 -0.76802 -0.75971 -0.75355 -0.74637 -0.74039 -0.69980 -0.64696 -0.64370 -0.63297 -0.61686 -0.61234 -0.58699 -0.57397 -0.56830 -0.54911 -0.52623 -0.51215 -0.50698 -0.50102 -0.49412 -0.48300 -0.48078 -0.47831 -0.46596 -0.46164 -0.44858 -0.44587 -0.44419 -0.44093 -0.43119 -0.42940 -0.42431 -0.42046 -0.40752 -0.40614 -0.40214 -0.39985 -0.39541 -0.38643 -0.38007 -0.37677 -0.37555 -0.37006 -0.36487 -0.35267 -0.34087 -0.32920 -0.32665 -0.32281 -0.30264 -0.28003 -0.27402 -0.27143 -0.26854 -0.26709 -0.26226 -0.26079 -0.25671 -0.07753 -0.06595 -0.03750 -0.03046 -0.02246 -0.01133 -0.00348 -0.00180 0.00829 0.01173 0.01515 0.01728 0.02024 0.02819 0.03374 0.03429 0.03848 0.04015 0.04566 0.04787 0.05253 0.05621 0.05984 0.06281 0.06542 0.06798 0.07078 0.07247 0.07633 0.08172 0.08283 0.08664 0.08774 0.09124 0.09429 0.09881 0.09889 0.10460 0.10796 0.10973 0.11535 0.11839 0.12132 0.12220 0.12549 0.12811 0.13001 0.13343 0.13386 0.13631 0.13749 0.14033 0.14529 0.14777 0.15341 0.15556 0.15968 0.16097 0.16316 0.16589 0.16868 0.17094 0.17253 0.17617 0.17728 0.18037 0.18203 0.18588 0.18642 0.19132 0.19216 0.19509 0.19574 0.19742 0.19898 0.20560 0.20650 0.20837 0.21017 0.21214 0.21359 0.21594 0.22027 0.22061 0.22327 0.22687 0.22821 0.23020 0.23325 0.23384 0.23761 0.23905 0.24109 0.24340 0.24452 0.25022 0.25027 0.25218 0.25313 0.25436 0.25764 0.26186 0.26450 0.26616 0.26873 0.26994 0.27112 0.27302 0.27551 0.27693 0.28246 0.28424 0.28660 0.28863 0.28971 0.29319 0.29805 0.30050 0.30327 0.30436 0.30787 0.30949 0.31229 0.31366 0.31865 0.32162 0.32317 0.32645 0.33008 0.33178 0.33386 0.33775 0.34139 0.34498 0.34767 0.35092 0.35343 0.35435 0.35680 0.36015 0.36216 0.36529 0.36840 0.36985 0.37151 0.37783 0.37928 0.38393 0.38770 0.39492 0.39774 0.40105 0.40354 0.40764 0.41210 0.41316 0.41852 0.42483 0.42529 0.42832 0.43056 0.43474 0.44258 0.44488 0.44938 0.45143 0.45366 0.45649 0.46319 0.46760 0.47187 0.47346 0.47685 0.47853 0.47965 0.48063 0.48526 0.49099 0.49289 0.49476 0.49893 0.50396 0.50749 0.51455 0.51564 0.51888 0.51954 0.52638 0.52821 0.52962 0.53343 0.54069 0.54415 0.54697 0.55013 0.55141 0.55548 0.55740 0.56014 0.56465 0.56867 0.57123 0.57470 0.57673 0.58006 0.58458 0.58558 0.58892 0.58922 0.59277 0.59438 0.59962 0.60244 0.60368 0.60846 0.61077 0.61199 0.61599 0.61751 0.62062 0.62355 0.62790 0.63015 0.63447 0.63608 0.63957 0.64070 0.64854 0.64901 0.65640 0.65871 0.66074 0.66242 0.66951 0.67462 0.67798 0.67973 0.68379 0.68722 0.68839 0.69143 0.69635 0.70074 0.70418 0.70696 0.71146 0.71372 0.71605 0.72349 0.72646 0.72836 0.73302 0.73416 0.73929 0.74585 0.74781 0.75400 0.75477 0.76028 0.76148 0.76865 0.77273 0.77755 0.78035 0.78343 0.78751 0.78980 0.79827 0.80184 0.80561 0.80928 0.81615 0.82237 0.82906 0.83382 0.84041 0.84447 0.84674 0.85287 0.85963 0.86089 0.86807 0.87026 0.87574 0.88210 0.88713 0.89113 0.89582 0.90111 0.90750 0.91174 0.91781 0.92375 0.92783 0.93028 0.93349 0.94443 0.94943 0.95541 0.95897 0.96293 0.96829 0.97423 0.97753 0.98668 0.98831 0.99551 0.99712 1.00505 1.01049 1.01992 1.02715 1.02939 1.03413 1.03883 1.04081 1.04390 1.04632 1.05568 1.05689 1.06335 1.06762 1.07523 1.07594 1.07978 1.08605 1.09094 1.09428 1.09656 1.09747 1.10584 1.11100 1.11391 1.11660 1.11681 1.11916 1.12586 1.13394 1.13765 1.13983 1.14393 1.14504 1.15169 1.15659 1.16094 1.16575 1.17025 1.17329 1.17410 1.17889 1.18559 1.18726 1.18909 1.19344 1.19538 1.19869 1.20657 1.21127 1.21433 1.21737 1.22165 1.22329 1.22673 1.23401 1.23582 1.24151 1.24431 1.24597 1.24772 1.25198 1.25473 1.25902 1.26620 1.27265 1.27595 1.28021 1.28287 1.28716 1.28889 1.29540 1.29751 1.30270 1.30806 1.30888 1.31198 1.31975 1.32168 1.32439 1.32763 1.33031 1.33361 1.33388 1.34177 1.34618 1.34699 1.35068 1.35308 1.35744 1.36238 1.36282 1.36973 1.37175 1.37931 1.38148 1.38658 1.38849 1.39418 1.40080 1.40593 1.41012 1.41308 1.41762 1.42041 1.42923 1.43440 1.43738 1.43761 1.44003 1.44289 1.44899 1.45139 1.45820 1.46006 1.46339 1.46867 1.48064 1.48156 1.49046 1.49684 1.50286 1.50784 1.51379 1.51890 1.52462 1.52752 1.53132 1.53358 1.53764 1.54607 1.55681 1.55948 1.55979 1.57085 1.57472 1.57687 1.58484 1.59137 1.59416 1.59780 1.60105 1.60683 1.61133 1.61789 1.62713 1.63292 1.64485 1.64976 1.65442 1.65671 1.67651 1.68156 1.68755 1.68988 1.69657 1.70698 1.71226 1.72082 1.72679 1.72985 1.73825 1.74779 1.75014 1.75300 1.76513 1.76838 1.78160 1.78360 1.78989 1.79900 1.80446 1.81088 1.81897 1.82739 1.83906 1.84354 1.85244 1.86178 1.86980 1.88103 1.88986 1.89579 1.90017 1.90855 1.91867 1.92334 1.93302 1.94698 1.94838 1.95118 1.95811 1.97137 1.97863 1.98109 1.99291 1.99551 2.00610 2.01353 2.01733 2.02109 2.02639 2.03589 2.04193 2.04387 2.04927 2.05201 2.05710 2.06182 2.07029 2.07794 2.08706 2.09500 2.10126 2.10468 2.11001 2.11898 2.12897 2.13405 2.13870 2.14877 2.15728 2.16289 2.16710 2.17513 2.18313 2.18571 2.18772 2.19431 2.20634 2.21770 2.22058 2.22690 2.22796 2.24077 2.25055 2.26476 2.26913 2.28104 2.28255 2.29297 2.30509 2.31643 2.32132 2.33304 2.34127 2.34652 2.35366 2.37069 2.37429 2.38064 2.38865 2.39628 2.40377 2.40857 2.41308 2.42799 2.43535 2.44028 2.44513 2.45570 2.47368 2.47724 2.47965 2.48190 2.49840 2.51061 2.51134 2.52478 2.53961 2.54923 2.55920 2.56899 2.59188 2.60682 2.61518 2.62984 2.63355 2.64573 2.65379 2.66698 2.68154 2.68807 2.69557 2.72522 2.73453 2.74066 2.74353 2.75601 2.76952 2.77415 2.78348 2.79149 2.79379 2.80014 2.80418 2.81571 2.81611 2.82505 2.82792 2.83177 2.84327 2.84859 2.85756 2.86500 2.86530 2.87446 2.87753 2.87824 2.88506 2.89510 2.90140 2.90429 2.90994 2.91400 2.91843 2.92471 2.92948 2.93497 2.94018 2.94326 2.95167 2.95998 2.96393 2.97639 2.97915 2.99233 2.99914 3.00806 3.01153 3.01353 3.02804 3.03658 3.03723 3.05059 3.05510 3.06623 3.07078 3.07677 3.09143 3.09647 3.10098 3.10672 3.11389 3.13115 3.13396 3.14352 3.14567 3.16075 3.16587 3.18003 3.18236 3.19079 3.19296 3.19667 3.20889 3.21851 3.22017 3.22812 3.23176 3.24148 3.24459 3.25087 3.25221 3.25618 3.26035 3.27070 3.27588 3.27900 3.28584 3.28727 3.29953 3.30497 3.30862 3.31447 3.31750 3.33110 3.33648 3.34278 3.34319 3.35450 3.35808 3.36356 3.37472 3.38158 3.38506 3.39590 3.40219 3.40660 3.41784 3.42118 3.42685 3.43943 3.44591 3.45023 3.45537 3.46309 3.46874 3.47556 3.47837 3.48172 3.49250 3.49628 3.50435 3.50925 3.51385 3.52872 3.53490 3.53529 3.55726 3.56232 3.56689 3.56783 3.58386 3.59556 3.60123 3.60273 3.60826 3.62422 3.63051 3.64225 3.64687 3.65781 3.66538 3.67451 3.68229 3.68727 3.69505 3.69715 3.70089 3.71162 3.71318 3.71936 3.73096 3.73920 3.74679 3.75707 3.76269 3.77315 3.77464 3.79009 3.79272 3.79945 3.81026 3.81492 3.82078 3.82478 3.83912 3.85094 3.87653 3.87961 3.89526 3.90725 3.92190 3.92860 3.94014 3.94647 3.97153 3.99029 4.00028 4.00730 4.01795 4.03019 4.06114 4.07972 4.08519 4.08627 4.10080 4.11953 4.12964 4.14014 4.14547 4.15854 4.17038 4.17349 4.17946 4.18729 4.21238 4.21385 4.21595 4.22759 4.23421 4.24028 4.25824 4.26655 4.27972 4.28307 4.28587 4.28912 4.30947 4.31223 4.31809 4.32375 4.33192 4.33846 4.34150 4.34738 4.35131 4.35723 4.36600 4.37730 4.38286 4.38858 4.39232 4.39965 4.40324 4.41523 4.41691 4.43103 4.43905 4.44902 4.45343 4.46600 4.46964 4.48031 4.48191 4.48577 4.49460 4.49964 4.51126 4.51367 4.52385 4.53584 4.54911 4.56038 4.56639 4.57312 4.59218 4.60298 4.61065 4.61736 4.62775 4.64877 4.65887 4.66154 4.66756 4.69768 4.70190 4.71082 4.73339 4.73418 4.74702 4.75209 4.77294 4.78204 4.78935 4.83754 4.85254 4.86665 4.88010 4.90487 4.91204 4.94070 4.94969 4.95979 4.98026 5.01102 5.01412 5.06005 5.08279 5.11114 5.11890 5.12386 5.13455 5.16783 5.17762 5.18043 5.19011 5.19349 5.20699 5.22238 5.24130 5.24917 5.27544 5.31071 5.31378 5.32046 5.32968 5.33969 5.40193 5.40612 5.43255 5.44104 5.45553 5.46202 5.47180 5.49369 5.51727 5.55397 5.57018 5.57735 5.58175 5.61448 5.65018 5.68880 5.70595 5.71635 5.73366 5.74629 5.77822 5.78773 5.80116 5.80450 5.81151 5.82213 5.83371 5.84919 5.86611 5.90246 5.91379 5.93253 5.94294 5.95318 5.97100 5.98812 5.99380 6.00564 6.02973 6.08696 6.14133 6.17973 6.21759 6.22791 6.29120 6.31647 6.45349 6.51666 6.54749 6.57057 6.60866 6.68418 6.77535 6.85019 6.87148 7.09763 7.09945 7.11623 7.12159 7.14921 7.15423 7.16955 7.17702 7.18687 7.19533 7.20673 7.21988 7.22896 7.23846 7.25182 7.25822 7.28351 7.29116 7.30340 7.31870 7.32384 7.33038 7.34922 7.35551 7.37022 7.38584 7.39046 7.39553 7.41134 7.41681 7.42273 7.43192 7.44722 7.45053 7.45852 7.46294 7.47117 7.48127 7.48988 7.52410 7.55261 7.55434 7.58229 7.59825 7.61446 7.62495 7.62804 7.63657 7.64530 7.67425 7.68562 7.70620 7.72486 7.72648 7.73945 7.77866 7.84939 7.85649 7.86291 7.88116 7.89086 7.90516 7.91822 7.91967 7.93753 7.94765 7.95382 7.97165 7.97458 7.97724 7.98948 7.99290 7.99696 8.02618 8.05204 8.06878 8.09703 8.10088 8.14231 8.17145 8.23145 8.26572 8.27802 8.28005 8.29374 8.30546 8.34363 8.39732 8.39956 8.40988 8.43363 8.43582 8.43946 8.49347 8.53697 8.61836 8.77396 8.79725 8.86452 9.35543 9.38442 10.10126 10.13696 10.19241 10.48977 10.50416 10.59869 10.77584 10.79513 10.98491 11.09198 11.45458 12.21369 14.42065 14.43542 14.43818 14.47809 14.51027 14.54441 14.67216 14.67630 14.72422 14.80284 14.82641 14.93218 15.07984 15.09246 15.15638 23.98678 24.01930 24.37767 24.40475 24.43476 24.75628 24.92479 24.93046 24.93820 24.96361 25.04156 25.06627 25.21393 25.34937 25.36059 25.39694 25.41287 25.46399 25.77977 25.78826 26.29092 26.36480 27.07411 27.26576 28.30688 28.55504 36.18152 36.23031 50.33125 50.44265 50.45478 216.12669 216.16821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -1.005898 -0.806772 -0.340100 -0.856668 -0.809368 -0.688681 -0.629361 0.690537 0.877045 0.142779 0.091050 1.188363 -0.459706 -0.179121 -0.026777 0.534525 1.251098 -0.586249 0.879922 -1.472392 -1.009922 2.082969 -0.634299 -0.234767 -0.090699 -0.323899 -0.383756 0.179685 0.177517 0.156269 0.170276 0.166636 0.217034 0.202373 0.225393 0.171843 0.163709 0.162606 0.183090 0.162775 0.153005 0.152073 0.155864 -0.00000 -2.6525 9.3099 -2.0137 9.8876 -178.3454 -164.2632 -172.8705 6.7099 12.0836 -0.9450 -6.5190 7.5632 -1.0441 6.7099 12.0836 -0.9450 -99.1227 117.2251 -26.0331 -24.5345 27.7048 -10.1694 22.6511 12.6191 15.1675 27.0633 -7753.8364 -4169.5117 -1444.4848 -193.0576 109.1693 201.5448 -97.0279 80.4639 -0.9425 -2090.3846 -1538.3468 -938.6165 -87.3095 94.8515 5.9716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-04-18T00:00:00.000 0 Single Point pyrazoxyfenCONF234 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2027.8190311 RMSD=5.042e-09 Dipole=-3.0414483,1.0224193,2.1993415 Quadrupole=3.8491145,-4.5478892,0.6987748,8.2839848,-2.980475,6.2004147 PG=C01 [X(C20H16Cl2N2O3)] 0 1.9407907076 -0.8259597947 -2.7459562051 0 2.2428631493 3.8146952146 0.0111758573 0 -1.4157910811 -0.8180021665 0.4385733856 0 2.4110970718 -2.8712633014 -0.2517722226 0 -1.2795700135 1.4386530872 -2.2397691158 0 -1.9632113734 -3.0333081341 0.9739321454 0 -1.3862574572 -4.269027832 1.0936874224 0 0.1657276482 -2.7503960841 0.4333526419 0 -1.0722452115 -2.1072432969 0.588355108 0 -0.1121578433 -4.114782459 0.7637568661 0 1.4301827022 -2.1804583712 0.0209051548 0 1.5564334843 -0.6774945663 -0.0281997614 0 0.8318763707 -5.2675583581 0.7868201919 0 -3.3808054477 -2.8548112963 1.2381605274 0 -1.784661132 -0.427690949 -0.9086525045 0 -1.6077893546 1.069151657 -1.1214732143 0 1.8517408573 0.017345341 -1.2022524169 0 1.4431918696 0.0534106868 1.1587839325 0 -1.8654930826 2.0316514156 -0.0230006198 0 2.047161911 1.3951430955 -1.208408417 0 1.6528774035 1.4264600804 1.1887997485 0 1.9584796983 2.0777430452 -0.0014050803 0 -2.6687170956 1.7118483962 1.0817954176 0 -1.3035028328 3.3133388765 -0.1207240626 0 -2.9056131209 2.6638133488 2.0691098322 0 -1.5254349507 4.2538739553 0.8767227161 0 -2.3282500798 3.9305146633 1.9729940686 0 1.2218071804 -5.4695819459 -0.2143573629 0 1.6920293323 -5.0526480153 1.4264795961 0 0.3235022649 -6.1595346847 1.1581039729 0 -3.967539363 -3.3873816802 0.4875389761 0 -3.6135945626 -3.2439314511 2.2299911973 0 -3.6106536813 -1.7914638392 1.2002717309 0 -1.1557414556 -0.9450802332 -1.6341040311 0 -2.8329665395 -0.6930724512 -1.0898361631 0 1.1929937749 -0.4674870421 2.0757591465 0 2.2572224194 1.9182465437 -2.1312702549 0 1.5707877665 1.9779620577 2.116090497 0 -3.1170485453 0.7310932206 1.167865914 0 -0.6835686802 3.554235842 -0.9748163202 0 -3.5364022324 2.4166444439 2.9155565181 0 -1.0725730701 5.2360728712 0.803885842 0 -2.5039149206 4.6656529149 2.7508455227