Gaussian 16 GINC-HAMILTON06 APULGAR Optimization Empenthrin_EZ CONF50 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 596 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C18H26O2)] C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0278,-1.1457,-.3466;-.2612,.0404,1.3911;1.6734,1.1252,-.8472;2.4052,.1879,.0659;1.0952,-.2511,-.5581;1.0403,2.3595,-.2527;2.1772,1.3448,-2.2531;3.6471,-.5068,-.3277;-.1039,-.4121,.283;4.7542,-.6402,.4103;4.9366,-.0807,1.7888;5.9322,-1.4087,-.1101;-2.3173,-1.2858,.2798;-3.1792,-.0864,-.0439;-2.8808,-2.5295,-.2361;-3.5248,.1017,-1.4891;-3.5454,.7179,.9555;-4.346,1.9765,.863;-3.3706,-3.5438,-.651;-3.4616,3.2118,1.0226;2.3247,.4477,1.116;1.1638,-.9524,-1.3829;.1374,2.6398,-.8001;.7762,2.248,.7966;1.7373,3.1971,-.3231;2.9863,2.0785,-2.2573;2.5519,.4353,-2.7205;1.3785,1.7327,-2.8886;3.6438,-.9658,-1.3122;4.1533,.6126,2.0907;4.9741,-.8834,2.531;5.8899,.4487,1.8624;6.195,-2.2287,.5639;5.7461,-1.8335,-1.0967;6.8186,-.7722,-.1793;-2.1995,-1.3813,1.3629;-4.184,-.6925,-1.8478;-4.0232,1.0502,-1.6763;-2.6319,.0763,-2.1171;-3.2047,.4668,1.9568;-5.0969,1.972,1.6579;-4.8951,2.0372,-.0772;-3.7913,-4.4552,-1.0138;-2.7343,3.2803,.2122;-4.0598,4.124,1.013;-2.9078,3.189,1.9626; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500822/Gau-2412732.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500822/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Empenthrin_EZ CONF50 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3373 1.4403 1.2072 1.4992 1.5206 1.5092 1.5095 1.5161 1.4764 1.0847 1.4735 1.0848 1.0925 1.0877 1.0919 1.0923 1.0891 1.0919 1.3372 1.0863 1.4989 1.4998 1.0887 1.0939 1.0929 1.0935 1.0902 1.0934 1.5121 1.4596 1.0937 1.4978 1.334 1.2004 1.0927 1.0877 1.0919 1.4945 1.0871 1.5276 1.0934 1.0906 1.0674 1.0911 1.0908 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 117.8504 118.4351 119.6869 120.3877 115.8271 112.8225 122.8472 113.8 118.7418 113.8063 115.674 121.12 114.6212 119.9898 116.4559 114.5097 111.0472 113.4561 109.5205 108.0022 107.3612 107.2058 110.4023 113.1443 110.4695 107.7191 107.5154 107.37 126.5949 115.9718 117.4254 123.2112 110.6956 126.0931 124.83 120.6557 114.5095 113.902 110.7495 110.4176 107.6939 107.4793 106.2484 111.0466 112.3117 111.1261 107.8604 106.2997 107.9345 109.8795 105.9498 110.0473 112.3419 110.0375 108.496 115.9553 118.315 125.7187 111.3826 112.4084 111.3066 107.5076 106.7189 107.2257 127.4745 117.6938 114.796 111.3735 108.6323 111.7151 108.9596 109.6616 106.3317 111.0412 110.9693 111.5247 107.8456 107.6298 107.6589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 13 15 13 15 15 19 15 19 19 43 19 43 37 37 37 37 -1 -1 -2 -2 179.3933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9114 181.277 179.5251 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 6.319 -173.7922 83.137 -155.2791 -38.1813 -142.2868 5.7498 2.4423 150.479 1.1397 145.2086 -140.4305 3.6383 -148.2666 -26.3999 93.332 -77.9203 43.9464 163.6783 64.7074 -173.4258 -53.694 -82.0959 38.7099 159.115 -151.0961 -30.2903 90.1148 64.4747 -174.7195 -54.3144 135.8521 -9.4521 -5.5959 -150.9001 135.2808 -45.7756 -152.9648 25.9788 -12.2114 166.7323 127.4658 -52.6494 -162.5788 17.306 -16.64 163.2449 -0.82 178.3365 -179.75 -0.5936 -10.6638 110.8969 -131.6969 170.1337 -68.3056 49.1006 -122.4584 -1.5862 119.4376 56.7806 177.6528 -61.3234 63.7375 -115.1287 -53.9425 127.1913 -174.9383 6.1954 67.3849 -171.8907 -51.5829 -113.8445 6.8799 127.1877 177.5855 -0.1144 -1.1589 -178.8588 -104.5089 135.4813 18.5003 73.2477 -46.7621 -163.7431 63.4019 -176.6597 -56.6348 -176.7819 -56.8436 63.1813 -60.7749 59.1634 179.1884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 616 A 596 A 928 616 1545.1353199114 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 596 RedAO= T EigKep= 1.69D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.26D-07 NBFU= 595 Berny optimization. local minimum Step number 19 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00172 0.00248 0.00403 0.00651 0.00706 0.00758 0.00802 0.00927 0.01086 0.01129 0.01357 0.01390 0.01731 0.01834 0.02042 0.02077 0.02395 0.02557 0.02912 0.02941 0.02991 0.03258 0.03503 0.04253 0.04326 0.04664 0.05401 0.05540 0.05551 0.05562 0.05574 0.05580 0.05860 0.05923 0.06704 0.06895 0.07041 0.07067 0.07177 0.07322 0.07343 0.07421 0.08100 0.09268 0.09432 0.09824 0.10218 0.12109 0.12580 0.12766 0.14874 0.15609 0.15972 0.15976 0.15995 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16009 0.16019 0.16050 0.16059 0.16093 0.16141 0.16348 0.18213 0.18817 0.19480 0.21760 0.21989 0.22426 0.22850 0.23845 0.24235 0.24975 0.25039 0.25335 0.25414 0.25762 0.27720 0.29706 0.29858 0.30999 0.31322 0.31673 0.31721 0.32515 0.32648 0.32949 0.33073 0.34369 0.34408 0.34411 0.34423 0.34456 0.34480 0.34523 0.34540 0.34566 0.34598 0.34620 0.34657 0.34687 0.34701 0.34770 0.34804 0.34860 0.34953 0.35032 0.35063 0.35129 0.35142 0.35261 0.35402 0.35431 0.36739 0.37006 0.38234 0.41283 0.42545 0.54675 0.58947 0.61830 0.96505 1.14411 -1.15012463e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.56286 2.78009 2.29766 2.85765 2.90459 2.86568 2.86647 2.88918 2.79773 2.04817 2.78739 2.04701 2.07007 2.06002 2.06930 2.06992 2.06188 2.06890 2.53726 2.05452 2.84677 2.84963 2.06021 2.07269 2.07266 2.07320 2.06510 2.07316 2.87208 2.76075 2.06196 2.84346 2.52952 2.27217 2.07023 2.05890 2.06875 2.83615 2.05811 2.90681 2.07289 2.06401 2.01550 2.06776 2.06788 2.06845 2.04445 2.06044 2.09652 2.08899 2.02232 1.97576 2.15311 1.97470 2.08438 1.96433 2.02444 2.10466 2.00606 2.08953 2.05005 1.99349 1.93085 1.96406 1.91078 1.88744 1.88159 1.88677 1.92145 1.96924 1.92136 1.88466 1.88200 1.88253 2.21297 2.01936 2.05084 2.14883 1.92793 2.20633 2.18111 2.10880 1.99328 1.98588 1.92538 1.92210 1.88564 1.88252 1.85727 1.93243 1.95853 1.93327 1.88890 1.85787 1.88923 1.91331 1.85134 1.88799 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-0.00006 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 0.00013 0.00013 0.00013 0.00015 0.00015 0.00015 0.00011 0.00011 0.00012 0.00004 0.00004 0.00001 0.00001 -0.00030 -0.00028 -0.00030 -0.00029 -0.00025 -0.00024 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00014 0.00014 0.00014 0.00013 0.00013 0.00013 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00005 0.00013 0.00012 0.00013 0.00012 0.00011 0.00010 0.00020 0.00021 0.00021 0.00021 0.00021 0.00022 0.00005 -0.00002 0.00004 -0.00003 -0.00063 -0.00062 -0.00061 -0.00056 -0.00055 -0.00054 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 2.56282 2.78010 2.29767 2.85767 2.90459 2.86568 2.86647 2.88916 2.79773 2.04817 2.78740 2.04701 2.07007 2.06002 2.06930 2.06992 2.06188 2.06889 2.53726 2.05452 2.84677 2.84963 2.06021 2.07269 2.07266 2.07320 2.06510 2.07316 2.87208 2.76075 2.06195 2.84347 2.52952 2.27217 2.07023 2.05889 2.06874 2.83615 2.05811 2.90680 2.07290 2.06401 2.01550 2.06776 2.06788 2.06845 2.04446 2.06045 2.09649 2.08900 2.02233 1.97577 2.15309 1.97470 2.08440 1.96434 2.02444 2.10464 2.00607 2.08954 2.05007 1.99347 1.93084 1.96406 1.91077 1.88744 1.88160 1.88678 1.92145 1.96924 1.92135 1.88466 1.88200 1.88254 2.21296 2.01937 2.05085 2.14884 1.92794 2.20631 2.18110 2.10880 1.99328 1.98587 1.92538 1.92209 1.88564 1.88252 1.85728 1.93244 1.95852 1.93327 1.88890 1.85787 1.88923 1.91328 1.85134 1.88799 1.98059 1.92133 1.90611 2.01617 2.06130 2.20533 1.93607 1.96104 1.92551 1.88761 1.86562 1.88460 2.23142 2.05105 1.99992 1.94534 1.89431 1.94605 1.89937 1.91471 1.86149 1.93359 1.93497 1.93965 1.88872 1.88032 1.88452 3.13086 3.14660 3.17119 3.13994 0.09308 -3.03488 1.46947 -2.66899 -0.62580 -2.48299 0.10771 0.05858 2.64928 0.02129 2.52002 -2.44506 0.05366 -2.64199 -0.52855 1.57001 -1.42324 0.69020 2.78876 1.05986 -3.10990 -1.01133 -1.46147 0.64527 2.74923 -2.66653 -0.55979 1.54417 1.10711 -3.06933 -0.96537 2.37359 -0.17452 -0.09032 -2.63843 2.40458 -0.74195 -2.61352 0.52314 -0.17193 2.96473 2.15043 -0.97697 -2.91883 0.23695 -0.35259 2.80319 -0.00910 3.13485 3.13751 -0.00173 -0.01541 2.10693 -2.13128 3.12396 -1.03688 1.00810 -2.11617 -0.00355 2.11007 1.02754 3.14016 -1.02940 1.06185 -2.05202 -1.00432 2.16499 3.13664 0.02277 1.13940 -3.02852 -0.92454 -2.03256 0.08271 2.18669 3.10479 0.00852 -0.00574 -3.10201 -1.91676 2.27491 0.22952 1.18063 -0.91089 -2.95629 1.09524 -3.09063 -0.99460 -3.09942 -1.00211 1.09393 -1.06885 1.02847 3.12450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001416 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.180523e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3562 1.4712 1.2159 1.5122 1.537 1.5165 1.5169 1.5289 1.4805 1.0838 1.475 1.0832 1.0954 1.0901 1.095 1.0954 1.0911 1.0948 1.3427 1.0872 1.5064 1.508 1.0902 1.0968 1.0968 1.0971 1.0928 1.0971 1.5198 1.4609 1.0911 1.5047 1.3386 1.2024 1.0955 1.0895 1.0947 1.5008 1.0891 1.5382 1.0969 1.0922 1.0666 1.0942 1.0943 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 117.1381 118.0545 120.1215 119.6901 115.8706 113.2028 123.364 113.1421 119.4264 112.5477 115.9921 120.5881 114.9386 119.7215 117.459 114.2185 110.6293 112.5325 109.4796 108.1425 107.8073 108.1042 110.0911 112.8294 110.0856 107.983 107.8305 107.861 126.7939 115.7011 117.5045 123.1191 110.4625 126.4132 124.9683 120.8251 114.2064 113.7823 110.3161 110.1282 108.039 107.8606 106.414 110.7203 112.2153 110.7685 108.2259 106.4481 108.2449 109.6244 106.0739 108.1739 113.4784 110.084 109.212 115.5187 118.1051 126.3544 110.929 112.3584 110.3237 108.152 106.8923 107.9795 127.8486 117.5172 114.5887 111.4596 108.5367 111.4996 108.8262 109.7044 106.6557 110.7867 110.8659 111.1342 108.2159 107.7345 107.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 13 15 13 15 19 15 19 43 19 37 37 37 -1 -1 -2 179.3854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2861 181.6947 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 5.3339 -173.8861 84.1862 -152.9311 -35.8646 -142.2669 6.1718 3.3559 151.7945 1.2192 144.3875 -140.0905 3.0778 -151.3721 -30.2812 89.9575 -81.5425 39.5484 159.7871 60.7261 -178.183 -57.9443 -83.7439 36.9636 157.5116 -152.7899 -32.0823 88.4656 63.4263 -175.8662 -55.3182 135.9942 -10.0015 -5.1755 -151.1712 137.7891 -42.4943 -149.7268 29.9898 -9.8362 169.8803 123.2129 -55.9754 -167.2351 13.5767 -20.201 160.6108 -0.5216 179.6126 179.7663 -0.0994 -0.8912 120.71 -122.1213 178.9825 -59.4164 57.7523 -121.2438 -0.2 120.9021 58.8768 179.9206 -58.9773 60.8322 -117.5791 -57.5507 124.038 179.7103 1.299 65.2709 -173.5333 -52.9845 -116.4692 4.7266 125.2754 177.8885 0.4897 -0.3312 -177.73 -109.786 130.3782 13.1852 67.6771 -52.1587 -169.3517 62.7526 -177.08 -56.986 -177.5828 -57.4155 62.6786 -61.2389 58.9285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443137980 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0278,-1.1457,-.3466;-.2612,.0404,1.3911;1.6734,1.1252,-.8472;2.4052,.1879,.0659;1.0952,-.2511,-.5581;1.0403,2.3595,-.2527;2.1772,1.3448,-2.2531;3.6471,-.5068,-.3277;-.1039,-.4121,.283;4.7542,-.6402,.4103;4.9366,-.0807,1.7888;5.9322,-1.4087,-.1101;-2.3173,-1.2858,.2798;-3.1792,-.0864,-.0439;-2.8808,-2.5295,-.2361;-3.5247,.1017,-1.4891;-3.5454,.7179,.9555;-4.346,1.9764,.863;-3.3706,-3.5438,-.651;-3.4616,3.2118,1.0226;2.3247,.4477,1.116;1.1637,-.9524,-1.3829;.1374,2.6398,-.8001;.7762,2.248,.7966;1.7373,3.1971,-.3231;2.9863,2.0785,-2.2573;2.5519,.4353,-2.7205;1.3785,1.7327,-2.8886;3.6438,-.9658,-1.3123;4.1534,.6126,2.0907;4.9741,-.8834,2.531;5.8899,.4487,1.8624;6.195,-2.2287,.5639;5.7461,-1.8335,-1.0967;6.8186,-.7723,-.1793;-2.1995,-1.3813,1.3629;-4.1839,-.6925,-1.8478;-4.0232,1.0502,-1.6762;-2.6319,.0763,-2.1171;-3.2047,.4668,1.9568;-5.0969,1.972,1.6579;-4.8951,2.0372,-.0773;-3.7913,-4.4552,-1.0138;-2.7343,3.2803,.2122;-4.0598,4.124,1.0129;-2.9079,3.189,1.9626; 0.000000 2.239216 0.000000 3.564270 3.151058 0.000000 3.706007 2.981234 1.499248 0.000000 2.313459 2.392525 1.520558 1.516053 0.000000 4.070878 3.126318 1.509212 2.584623 2.628974 0.000000 4.484347 4.574607 1.509497 2.601535 2.567213 2.514675 0.000000 4.718436 4.304498 2.613206 1.476432 2.575063 3.875158 3.048971 0.000000 1.337272 1.207203 2.607509 2.588951 1.473463 3.045900 3.836864 3.801557 0.000000 5.853183 5.155462 3.766839 2.514332 3.804939 4.819808 4.204160 1.337191 4.865034 0.000000 6.424012 5.214333 4.364745 3.073814 4.504840 5.030231 5.097395 2.514781 5.270957 1.498865 0.000000 6.969023 6.535428 5.010153 3.875543 4.993785 6.176629 5.125895 2.466270 6.130419 1.499770 2.522103 0.000000 1.440347 2.687241 4.796685 4.951714 3.662962 4.984444 5.790985 6.045631 2.379609 7.102016 7.506466 8.259588 0.000000 2.417073 3.254265 5.065654 5.592258 4.308349 4.881586 5.968211 6.845158 3.109791 7.965643 8.320134 9.207128 1.512102 0.000000 2.315255 4.014260 5.871127 5.951220 4.593747 6.267104 6.682880 6.834668 3.530443 7.891709 8.438428 8.884838 1.459586 2.468762 0.000000 3.015974 4.353217 5.336683 6.131082 4.725972 5.240784 5.885629 7.290733 3.886780 8.526352 9.075903 9.675601 2.551964 1.497841 2.984626 0.000000 3.392104 3.381540 5.536337 6.040050 4.976414 5.018244 6.590551 7.408020 3.684179 8.427583 8.560119 9.771542 2.445342 1.334036 3.522354 2.521165 0.000000 4.713909 4.551118 6.315227 7.029448 6.048774 5.513911 7.256738 8.454233 4.902755 9.479675 9.552715 10.864973 3.885643 2.537524 4.863976 3.117973 1.494469 0.000000 3.366318 5.165753 6.876010 6.913714 5.549161 7.379909 7.565902 7.653477 4.620770 8.693005 9.324903 9.559954 2.659774 3.515555 1.200383 3.743830 4.557785 5.806629 0.000000 5.175496 4.520671 5.849648 6.669287 5.937581 4.756045 6.783177 8.135470 4.995412 9.094620 9.053030 10.529805 4.699994 3.477801 5.906269 3.998186 2.496223 1.527625 6.960430 0.000000 3.989651 2.632174 2.176458 1.084738 2.191502 2.679097 3.489529 2.178129 2.707558 2.753880 2.748432 4.238393 5.025128 5.650086 6.147232 6.412654 5.878484 6.848260 7.175679 6.413291 0.000000 2.431928 3.272783 2.205277 2.222729 1.084782 3.501628 2.657392 2.734771 2.161948 4.025424 5.005359 4.956442 3.872080 4.626478 4.490001 4.806719 5.516690 6.631704 5.273604 6.672434 3.090688 0.000000 3.986606 3.422995 2.157649 3.450312 3.055005 1.092461 2.819330 4.737329 3.247318 5.791196 6.093903 7.102567 4.754114 4.359296 6.012339 4.508618 4.509818 4.827679 7.110878 4.074600 3.641502 3.781134 0.000000 4.009856 2.510632 2.183523 2.726135 2.860577 1.087736 3.475494 4.134664 2.848611 4.931037 4.869893 6.385794 4.724922 4.669211 6.104487 5.322587 4.587268 5.129833 7.268914 4.351942 2.395992 3.891465 1.763844 0.000000 5.148367 4.110583 2.138063 3.106851 3.515310 1.091921 2.710865 4.167281 4.096707 4.936019 5.043790 6.233486 6.074435 5.918665 7.357090 6.215253 5.973906 6.316855 8.463847 5.370263 3.158301 4.320908 1.760017 1.754461 0.000000 5.491828 5.292585 2.149716 3.051136 3.448349 2.807982 1.092297 3.293011 4.712311 4.199178 4.983688 5.044769 6.773776 6.899291 7.729289 6.847787 7.405201 7.969311 8.637216 7.322471 3.804772 3.643261 3.248855 3.773595 2.559752 0.000000 4.577083 4.997469 2.181067 2.801166 2.696132 3.475277 1.089099 2.795043 4.097843 3.975999 5.127060 4.651980 5.972684 6.346830 6.669044 6.209137 7.125290 7.924493 7.429153 7.608043 3.843177 2.375320 3.791755 4.336952 3.746736 1.761639 0.000000 4.531864 4.885559 2.150262 3.488515 3.073621 2.730481 1.091901 4.089041 4.105726 5.282891 6.150365 6.190731 5.727937 5.672255 6.583581 5.353563 6.328650 6.848652 7.443302 6.396273 4.310815 3.086031 2.593271 3.769546 2.975674 1.761609 1.757393 0.000000 4.773826 4.854885 2.910563 2.182777 2.752328 4.354187 2.894038 1.086264 4.110575 2.075118 3.474379 2.622582 6.178326 6.995452 6.795106 7.249801 7.724159 8.787835 7.502347 8.566911 3.103954 2.481133 5.055479 4.795790 4.684338 3.254785 2.266854 3.859911 0.000000 5.989697 4.506101 3.878650 2.708531 4.137002 4.270130 4.828002 2.712597 4.737242 2.180397 1.088679 3.477602 6.982264 7.668871 8.047693 8.487014 7.782704 8.695158 9.022300 8.116935 2.078775 4.842794 5.347332 3.969146 4.282925 4.734552 5.073786 5.809299 3.785641 0.000000 6.661287 5.437025 5.132387 3.718037 4.998896 5.808633 5.972890 3.174155 5.573286 2.145887 1.093853 2.858228 7.641598 8.587341 8.489153 9.453200 8.810714 9.890663 9.318620 9.497793 3.285398 5.462798 6.848580 5.516909 5.939164 5.970970 5.931634 7.010355 4.067819 1.762275 0.000000 7.434797 6.182581 5.057498 3.929157 5.416459 5.625238 5.614668 3.277148 6.257810 2.141045 1.092933 2.709727 8.536392 9.282711 9.497216 9.999422 9.482580 10.397381 10.392919 9.787284 3.642496 5.901796 6.706789 5.524759 5.438248 5.297091 5.669657 6.676348 4.138114 1.759118 1.749293 0.000000 7.360134 6.893169 5.803899 4.522249 5.583782 6.949094 6.070349 3.201865 6.561635 2.150142 2.774548 1.093538 8.569048 9.635121 9.115933 10.203923 10.183889 11.352782 9.731690 11.093280 4.737903 5.543704 7.890366 7.032709 7.077983 6.066938 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2.186904 1.090217 3.493830 6.889112 7.573290 7.959063 8.377663 7.690940 8.609425 8.941401 8.040597 2.053193 4.818034 5.449478 4.060963 4.399429 4.956669 5.176390 5.948913 3.793796 0.000000 6.828935 5.537955 5.277513 3.842571 5.118655 5.973592 6.116172 3.237736 5.694792 2.149358 1.096820 2.790681 7.816756 8.738448 8.675334 9.566850 8.962879 10.025000 9.514804 9.599881 3.449139 5.573253 7.022978 5.711541 6.058255 6.137136 6.032743 7.154146 4.115905 1.769791 0.000000 7.402407 6.052585 5.005614 3.860394 5.360523 5.551632 5.617070 3.242920 6.170574 2.146980 1.096804 2.775171 8.496012 9.190215 9.497426 9.870727 9.375721 10.256693 10.424796 9.618638 3.558493 5.884952 6.635176 5.471109 5.325869 5.332925 5.670920 6.678205 4.116659 1.767775 1.756663 0.000000 7.431308 6.877850 5.834882 4.538067 5.597145 6.988824 6.119029 3.207390 6.572946 2.155970 2.793293 1.097091 8.656528 9.700862 9.235250 10.241382 10.243949 11.401745 9.878497 11.142913 4.772310 5.569781 7.928331 7.083119 7.096747 6.151815 5.606163 7.171900 3.411869 3.806439 2.604438 3.123288 0.000000 6.974186 6.796837 5.061886 4.092257 4.990349 6.378290 4.945377 2.612968 6.234058 2.171237 3.483824 1.092804 8.347756 9.277080 8.894450 9.567444 9.965457 11.064113 9.521278 10.828881 4.695931 4.757197 7.196901 6.734197 6.469088 4.962361 4.261915 5.948466 2.300535 4.338467 3.793125 3.781666 1.774198 0.000000 7.945623 7.282321 5.574613 4.540294 5.804614 6.614264 5.606310 3.206017 6.973315 2.156555 2.794779 1.097068 9.257663 10.090969 9.995825 10.506818 10.587590 11.585393 10.743077 11.138353 4.838762 5.868825 7.568464 6.873041 6.465983 5.337093 5.203660 6.682080 3.408103 3.799585 3.147267 2.589051 1.757484 1.774392 0.000000 2.087163 2.373270 5.095144 5.036602 3.965661 5.147692 6.280742 6.173961 2.531563 7.063737 7.230371 8.309662 1.091141 2.153940 2.091413 3.484658 2.530053 4.025140 3.190168 4.761453 4.864794 4.350928 5.112522 4.594694 6.199157 7.187992 6.530724 6.320136 6.506212 6.532336 7.413152 8.212859 8.508143 8.422128 9.196941 0.000000 3.470026 5.124029 6.108834 6.867010 5.403513 6.091739 6.573086 7.970143 4.580838 9.205087 9.791582 10.319032 2.874110 2.154516 2.799597 1.095520 3.228916 3.863190 3.259050 5.021829 7.164769 5.341126 5.392539 6.113916 7.092121 7.555072 6.826602 5.988367 7.880062 9.181238 10.253449 10.664741 10.783127 10.091876 11.156483 3.848008 0.000000 3.951280 4.979253 5.709195 6.704773 5.416555 5.289550 6.192142 7.970190 4.642639 9.194566 9.648653 10.428261 3.502558 2.167583 4.070885 1.089522 2.714894 2.760213 4.817742 3.644408 6.904558 5.617338 4.415809 5.323780 6.168659 7.023056 6.709754 5.510247 8.004933 8.927256 10.238257 10.407851 11.006092 10.293285 11.144116 4.307971 1.769442 0.000000 2.639371 4.178233 4.475031 5.411640 3.996975 4.489361 4.853985 6.530554 3.468602 7.806998 8.445044 8.936610 2.773026 2.146345 3.303654 1.094733 3.266197 3.942903 4.097484 4.613924 5.807200 3.995473 3.769819 4.692560 5.460158 5.811777 5.191614 4.246465 6.437356 7.858307 9.027908 9.243658 9.512229 8.710731 9.698905 3.772711 1.759425 1.766872 0.000000 3.607236 3.097804 5.733511 5.992281 5.107411 5.178869 6.964982 7.362432 3.703017 8.229771 8.163069 9.628320 2.585051 2.079659 3.707037 3.494817 1.089105 2.190642 4.755064 2.878760 5.622363 5.750194 4.939860 4.466312 6.099486 7.719683 7.511942 6.849947 7.832610 7.265947 8.471549 9.003320 9.938198 9.848205 10.376453 2.182425 4.117719 3.789592 4.122379 0.000000 5.555030 5.319686 7.354007 7.960680 7.040782 6.487651 8.373246 9.400555 5.794961 10.343337 10.279713 11.770656 4.500448 3.279731 5.334247 3.979111 2.121905 1.096927 6.173509 2.158322 7.646127 7.645813 5.922338 5.922207 7.253272 9.046244 9.061382 7.995999 9.814959 9.328906 10.700094 11.017637 12.187091 11.950401 12.446165 4.463928 4.503199 3.613821 4.879928 2.470072 0.000000 5.028236 5.265016 6.618883 7.494654 6.435693 5.808724 7.386092 8.906345 5.408229 9.992830 10.148839 11.364047 4.233217 2.733118 5.038361 2.774185 2.155688 1.092228 5.874089 2.166107 7.400510 6.914619 5.020826 5.525889 6.581507 8.081094 8.072169 6.829680 9.167630 9.270847 10.696975 10.863965 11.896640 11.410127 12.026095 4.601716 3.398318 2.075069 3.608429 3.087784 1.755850 0.000000 4.392914 6.211759 7.851158 7.905157 6.515714 8.369636 8.454768 8.594078 5.655748 9.601977 10.237497 10.432697 3.729473 4.540322 2.268932 4.672531 5.530817 6.729504 1.066559 7.990910 8.182346 6.143851 8.097924 8.211870 9.458222 9.540235 8.279901 8.257035 8.422823 9.851222 10.316478 11.288267 10.527944 10.161475 11.467986 4.211596 3.942051 5.617526 4.944066 5.736330 7.009486 6.712352 0.000000 4.875975 4.231263 5.097802 6.009302 5.373886 3.899831 5.987555 7.472724 4.602603 8.431248 8.409446 9.870704 4.639409 3.480394 5.920428 3.846153 2.796030 2.181303 7.018481 1.094214 5.767970 6.136477 3.241228 3.533766 4.452388 6.440275 6.879717 5.609379 7.912912 7.467633 9.075883 8.965563 10.488145 10.057328 10.372260 4.793923 4.871081 3.393554 4.103513 3.285811 3.073689 2.521452 8.019370 0.000000 6.328972 5.656536 6.857296 7.701076 7.079054 5.615702 7.749360 9.175589 6.169129 10.076316 9.929188 11.541247 5.775673 4.481303 6.925179 4.868387 3.461940 2.182345 7.932156 1.094275 7.359210 7.837457 4.982531 5.159173 6.065173 8.163322 8.648831 7.334048 9.656406 8.932679 10.538746 10.462137 12.117797 11.775786 12.030039 5.815840 5.722971 4.212097 5.403649 3.855888 2.487438 2.508049 8.868496 1.772945 0.000000 5.399045 4.274338 6.008502 6.562782 6.067716 4.843872 7.161025 8.036544 5.030554 8.823583 8.545301 10.316138 4.865439 3.911963 6.156675 4.784197 2.756707 2.185943 7.254411 1.094578 6.059081 6.933279 4.508760 4.111929 5.389306 7.608931 8.006708 6.977341 8.637214 7.517781 9.055766 9.131300 10.794384 10.647361 10.837694 4.638148 5.692602 4.504631 5.251510 2.691195 2.525259 3.081275 8.253851 1.767784 1.770537 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9903,1.3403,.1826;-.2775,-.1402,-1.3729;1.565,-.9656,1.0883;2.3712,-.2918,.0007;1.105,.3876,.5228;.8018,-2.2268,.7328;2.0589,-.9502,2.5224;3.6877,.3428,.2376;-.0878,.4738,-.3407;4.7731,.2607,-.5484;4.8502,-.5185,-1.8353;6.05,.9729,-.1793;-2.2962,1.4354,-.4882;-3.213,.3354,.021;-2.7943,2.7813,-.2146;-3.5108,.3705,1.4955;-3.6483,-.5784,-.8549;-4.5172,-1.7721,-.5851;-3.2378,3.8784,-.0014;-3.7274,-3.0851,-.7202;2.2294,-.7414,-.9752;1.2299,1.2291,1.1934;-.0858,-2.3322,1.3661;.4793,-2.2405,-.3085;1.4401,-3.1001,.9028;2.7784,-1.7607,2.6813;2.5442,-.0111,2.7929;1.2214,-1.1057,3.2102;3.768,.9377,1.1441;3.929,-1.0448,-2.0865;5.0987,.1484,-2.6699;5.6567,-1.2597,-1.7801;6.3436,1.6769,-.9679;5.9576,1.5281,.7574;6.8772,.2598,-.0758;-2.1364,1.3231,-1.5617;-4.0812,1.2681,1.7583;-4.0773,-.5001,1.8247;-2.58,.4052,2.0707;-3.3127,-.4862,-1.8869;-5.3388,-1.7767,-1.3119;-4.9753,-1.7181,.4049;-3.6271,4.8538,.1845;-2.9239,-3.133,.021;-4.3812,-3.9501,-.5725;-3.2719,-3.1714,-1.7118; 0.5100475 0.1595783 0.1418107 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= 611 611 611 611 611 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 596 RedAO= T EigKep= 1.86D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.28D-07 NBFU= 595 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= 611 610 610 611 611 MxSgAt= 46 MxSgA2= 46. 1 8.65020562e-02 -2.41542032e-01 7.96393158e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002320514 -0.005596932 -0.011838803 -0.001926835 0.006404696 0.014157348 0.000040018 0.006177238 -0.003135493 0.006747401 -0.000525063 0.005879664 -0.005196324 -0.006847599 -0.002508703 -0.001526045 0.003541897 0.002152332 0.001162736 0.000270179 -0.004360773 -0.001528222 -0.000953085 -0.002006511 0.011263745 0.000761744 -0.004576775 0.001094552 -0.000732476 0.000524292 -0.000202031 0.002306530 0.003131610 0.002403274 -0.001768136 -0.001800206 -0.011427453 -0.004787229 0.004813824 -0.001287525 0.001178983 -0.000181537 0.000505101 -0.000813636 0.001277599 -0.001162989 0.002013521 -0.004018293 -0.001065107 -0.000526122 0.002861326 -0.003013561 -0.000422372 -0.000367287 -0.001487641 -0.004263026 -0.001334748 0.001591706 0.003877852 0.000234036 -0.001231745 -0.000338278 -0.000587284 -0.001301770 0.000100786 0.001032931 -0.001663520 0.000030549 -0.001227946 -0.000871263 -0.002065801 0.001397220 0.001876913 0.001403077 -0.000666306 0.001558920 0.001418729 0.000427681 0.000459745 -0.001292705 -0.000167011 -0.001988638 0.000845260 -0.000717736 -0.000267142 -0.000065110 -0.000668047 -0.001306648 0.000579667 0.000116828 0.000287683 -0.002101038 0.001158635 0.002015482 0.001023934 -0.000188084 0.000339925 -0.001627940 0.001941095 -0.000582788 -0.000590477 -0.001724990 0.001872291 0.001716401 0.000217414 0.002141900 0.001138996 -0.001145598 -0.000783716 -0.001948938 -0.000061506 -0.000563727 0.001478630 0.000314955 0.002414002 -0.000778780 -0.000160023 0.000986732 0.000011542 0.000891132 -0.001318257 -0.000043724 0.001706703 -0.000347789 -0.000172553 -0.001302733 -0.000097145 0.000827178 0.000112937 0.001446368 -0.000335233 -0.001564653 -0.001538426 0.002068742 -0.000019323 0.001157301 -0.000579880 0.001980806 0.014157348 0.002983815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.212633128140 -852.212871101121 -0.000237972981 -852.212872843935 -0.000001742814 -852.212873468459 -0.000000624524 -852.212873566172 -0.000000097714 -852.212873588356 -0.000000022183 -852.212873589032 -0.000000000676 -852.212873589290 -0.000000000258 -852.212873589330 -0.000000000040 -852.212873589303 0.000000000027 -852.212873589 10 8.482678458237e+02 -5.054178735929e+03 1.817447868014e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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) PT117948.800S Wed Oct 9 22:10:44 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.130069 -0.316788 0.297566 0.579566 -0.038375 -0.596395 -0.593966 -0.081098 -0.622853 0.092064 -0.783542 -0.644046 -0.422772 0.932440 0.333057 -0.746397 -0.304357 -0.417468 -0.461676 -0.514670 0.168593 0.184533 0.154993 0.162624 0.157805 0.156829 0.145558 0.159254 0.129662 0.147710 0.168005 0.155730 0.154376 0.146563 0.158817 0.217081 0.173665 0.153629 0.172705 0.153460 0.156461 0.152060 0.200755 0.147477 0.149754 0.151543 -0.00000 -19.17353 -19.11770 -10.30969 -10.26076 -10.19805 -10.18611 -10.18538 -10.18364 -10.18243 -10.17675 -10.17521 -10.17057 -10.16594 -10.16075 -10.15936 -10.15751 -10.15593 -10.15573 -10.15488 -10.15460 -1.11175 -1.02762 -0.88368 -0.83687 -0.80587 -0.79001 -0.75376 -0.73989 -0.72233 -0.69596 -0.68863 -0.68645 -0.68393 -0.64305 -0.61418 -0.56912 -0.55102 -0.54257 -0.53601 -0.52896 -0.49848 -0.49701 -0.49478 -0.47209 -0.46643 -0.45367 -0.44521 -0.43549 -0.42970 -0.42513 -0.41978 -0.40926 -0.40768 -0.39695 -0.39065 -0.38297 -0.37890 -0.37879 -0.37755 -0.37285 -0.36896 -0.36613 -0.36245 -0.35132 -0.34620 -0.33441 -0.32847 -0.31876 -0.31707 -0.30407 -0.29258 -0.28331 -0.27972 -0.25024 -0.22656 -0.01525 -0.01240 0.00283 0.01242 0.01321 0.01555 0.01890 0.02325 0.02680 0.03198 0.03497 0.03796 0.04148 0.04404 0.04664 0.05038 0.05378 0.05725 0.05816 0.06161 0.06560 0.06864 0.07110 0.07628 0.08185 0.08275 0.08643 0.08700 0.09028 0.09399 0.09628 0.10143 0.10388 0.10913 0.11464 0.11476 0.11913 0.12181 0.12476 0.12710 0.13190 0.13277 0.13710 0.13962 0.14133 0.14365 0.14867 0.15231 0.15402 0.15708 0.16179 0.16267 0.16592 0.16878 0.17313 0.17364 0.17963 0.18217 0.18858 0.18992 0.19354 0.19562 0.19735 0.19945 0.20179 0.20404 0.20621 0.21124 0.21418 0.21700 0.21992 0.22248 0.22612 0.22844 0.23109 0.23306 0.23735 0.23840 0.24128 0.24272 0.24547 0.24725 0.24960 0.25246 0.25666 0.25826 0.26167 0.26546 0.26751 0.26924 0.27124 0.27664 0.27804 0.28494 0.28572 0.28740 0.29061 0.29539 0.29627 0.30026 0.30036 0.30726 0.31392 0.31474 0.31918 0.32054 0.32608 0.33356 0.34130 0.34493 0.35156 0.35409 0.35681 0.36370 0.37000 0.37031 0.37712 0.37869 0.39181 0.39802 0.40537 0.41424 0.41947 0.42529 0.42972 0.43190 0.43486 0.44481 0.45362 0.45828 0.46202 0.46689 0.48090 0.48741 0.49008 0.49693 0.50624 0.51243 0.51978 0.52344 0.52712 0.53606 0.54317 0.54571 0.56279 0.56415 0.57528 0.57927 0.58266 0.59613 0.59781 0.60989 0.61260 0.61585 0.62199 0.62499 0.62976 0.63335 0.63859 0.64485 0.64995 0.65505 0.65736 0.66348 0.66429 0.67040 0.67578 0.67847 0.68226 0.68471 0.69242 0.69569 0.69779 0.70056 0.70176 0.70676 0.70801 0.71174 0.71829 0.72024 0.72317 0.72926 0.73167 0.73784 0.73977 0.74083 0.74639 0.74952 0.75424 0.76201 0.76578 0.77418 0.77680 0.77828 0.78214 0.79648 0.79887 0.80608 0.80878 0.81300 0.81970 0.82956 0.84332 0.85632 0.86151 0.87937 0.88724 0.89155 0.90757 0.91171 0.92070 0.93701 0.94005 0.95064 0.96543 0.98545 0.99333 1.00481 1.00625 1.01192 1.01562 1.03480 1.04840 1.05330 1.07963 1.08447 1.09172 1.10348 1.11130 1.13002 1.14085 1.15100 1.15576 1.17729 1.18092 1.19903 1.20311 1.22993 1.23252 1.24033 1.25992 1.27511 1.27805 1.29868 1.30434 1.32179 1.32761 1.33468 1.34345 1.35371 1.37077 1.38129 1.39379 1.40307 1.41454 1.42141 1.43196 1.43994 1.45448 1.45957 1.46260 1.47280 1.47383 1.47547 1.48251 1.48680 1.50015 1.50436 1.51005 1.51278 1.52303 1.53146 1.53884 1.54640 1.55541 1.56392 1.56880 1.57699 1.58218 1.58454 1.59006 1.59653 1.60097 1.60465 1.60904 1.61693 1.62202 1.62527 1.63701 1.64175 1.65302 1.65750 1.66003 1.67968 1.68275 1.69533 1.70002 1.70492 1.71142 1.71940 1.72048 1.72761 1.73476 1.73936 1.75054 1.75582 1.76211 1.77061 1.77704 1.77903 1.78576 1.79279 1.80291 1.81558 1.81930 1.82411 1.83505 1.85190 1.85648 1.86513 1.87066 1.88967 1.89771 1.90522 1.91092 1.92479 1.93128 1.95203 1.96248 1.97316 1.98018 1.98330 2.00808 2.01550 2.02660 2.04234 2.04615 2.05609 2.06661 2.07365 2.07512 2.09938 2.11165 2.11806 2.12503 2.13366 2.13755 2.14493 2.14798 2.16670 2.17815 2.18177 2.18801 2.21073 2.22396 2.23989 2.25030 2.26814 2.28843 2.31751 2.32633 2.34811 2.35232 2.36524 2.37318 2.39562 2.40832 2.42661 2.44117 2.44760 2.45133 2.46676 2.46888 2.47207 2.48264 2.48544 2.49163 2.51126 2.51613 2.52227 2.53066 2.53648 2.54198 2.55048 2.55258 2.55720 2.55954 2.56957 2.57301 2.58388 2.59201 2.59962 2.61348 2.61762 2.62439 2.63237 2.63844 2.64053 2.65267 2.66388 2.66965 2.67634 2.68446 2.69114 2.69999 2.70654 2.71084 2.72284 2.73168 2.74988 2.75077 2.75736 2.76492 2.77447 2.77925 2.80137 2.81167 2.82388 2.83985 2.85313 2.86135 2.87055 2.87718 2.88987 2.89755 2.90752 2.92079 2.93509 2.95181 2.96609 2.97880 2.98410 2.99691 2.99913 3.00953 3.03216 3.05164 3.05808 3.06875 3.07800 3.09000 3.09610 3.10948 3.13218 3.14028 3.14354 3.16960 3.19561 3.21230 3.22267 3.24435 3.27808 3.30825 3.31375 3.33872 3.36011 3.37869 3.41390 3.43570 3.46614 3.58428 3.59900 3.63927 3.66191 3.68313 3.70326 3.71333 3.76822 3.80340 3.81418 3.81663 3.81751 3.82607 3.82846 3.83453 3.84047 3.84420 3.85426 3.85709 3.89656 3.92342 4.03952 4.08693 4.09869 4.15439 4.19353 4.22984 4.27866 4.29103 4.31770 4.40537 4.45474 4.56618 4.59911 5.12792 5.13197 5.29719 5.38462 5.65721 5.90684 23.55700 23.69669 23.71935 23.80774 23.84136 23.87772 23.89555 23.90166 23.93964 23.97794 23.98082 23.99320 23.99568 24.00180 24.01589 24.25080 24.26783 25.13442 49.93617 50.02569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.101422 -0.315113 0.241059 0.634881 -0.092386 -0.587445 -0.582595 -0.151541 -0.580440 0.144978 -0.769631 -0.639688 -0.342862 0.927207 0.232510 -0.740561 -0.313370 -0.425740 -0.408810 -0.524958 0.166918 0.185958 0.154663 0.159249 0.160523 0.159137 0.147579 0.161570 0.130177 0.149201 0.160871 0.160989 0.156076 0.148093 0.157777 0.216372 0.174149 0.153425 0.172362 0.153546 0.158622 0.151974 0.201692 0.148896 0.151322 0.151943 -0.00000 8.57756019e-02 -2.73257016e-01 8.13273449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2180 -0.6946 2.0671 2.1916 -107.8025 -118.1688 -123.3691 0.2575 -1.0408 0.3052 8.6443 -1.7220 -6.9223 0.2575 -1.0408 0.3052 15.5035 38.5782 1.2702 -35.1251 0.3289 -9.1983 3.2762 -2.8586 6.1528 -1.9153 -7974.3942 -1852.0644 -1033.7016 46.8223 -99.8750 -209.7888 34.9802 5.3619 0.9748 -1568.0058 -1511.0981 -536.5526 42.5410 -18.0180 27.9995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.2128736 3.64E-9 2.593E-6 6.3578912,-1.3764882,-4.981403,-0.8453997,0.7030143,0.7921834 C01 [X(C18H26O2)] 0.1074747 0.3956324 -0.758528 -0.000000376 0.000007040 0.000001210 -0.000000839 0.000000407 0.000001736 0.000002260 -0.000001546 -0.000007724 0.000005336 -0.000002743 0.000006040 -0.000001519 0.000005459 0.000003242 -0.000001001 0.000002108 0.000007611 0.000000697 0.000001742 0.000001902 -0.000000342 -0.000000604 -0.000000405 0.000000682 -0.000007474 -0.000008626 -0.000003640 0.000000387 -0.000001953 0.000000329 -0.000002400 0.000003347 0.000001801 -0.000002739 -0.000000706 0.000000780 -0.000007436 -0.000001591 -0.000002073 0.000004949 -0.000000817 0.000000442 0.000002209 -0.000003366 0.000000618 0.000001593 -0.000006064 0.000001649 -0.000003027 0.000002152 -0.000001694 0.000000533 -0.000000547 -0.000000165 0.000004809 -0.000002976 0.000001483 0.000001427 0.000003172 -0.000002499 -0.000000655 -0.000000273 -0.000001767 -0.000000397 -0.000001251 0.000002014 0.000000921 0.000001589 0.000000439 -0.000001543 -0.000000659 0.000000544 -0.000001957 0.000002418 -0.000000061 0.000000528 0.000002304 -0.000000226 0.000002555 0.000000741 0.000001528 0.000002085 0.000002867 -0.000000450 0.000000354 0.000000006 0.000000166 -0.000003360 -0.000000582 -0.000001044 -0.000003528 -0.000002071 -0.000001117 -0.000004483 0.000000267 -0.000001142 -0.000000939 -0.000001923 -0.000000771 -0.000000033 0.000000208 -0.000001810 -0.000002188 0.000000097 -0.000001178 0.000001002 -0.000002752 -0.000000240 0.000003810 -0.000000176 0.000002113 0.000001274 0.000000134 -0.000001160 0.000001674 0.000000993 0.000000251 0.000000051 -0.000001625 0.000000550 -0.000000017 -0.000000194 0.000002141 0.000001716 0.000002542 -0.000000793 0.000001975 -0.000005024 -0.000000501 -0.000000301 0.000003044 0.000001088 -0.000001765 0.000002744 -0.000000505 -0.000001474 0.000000940 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0404,-1.168,-.4044;-.2333,-.0133,1.3661;1.671,1.074,-.9415;2.4248,.1783,.0158;1.1168,-.3185,-.6005;.995,2.3097,-.3796;2.1681,1.2587,-2.3626;3.6953,-.4979,-.3312;-.0823,-.4624,.2463;4.7808,-.6196,.4496;4.9065,-.0677,1.8457;6.0071,-1.3479,-.04;-2.3523,-1.2816,.2517;-3.1892,-.053,-.0647;-2.9408,-2.5275,-.2337;-3.4832,.1732,-1.5229;-3.564,.7335,.9516;-4.3476,2.0118,.8863;-3.4579,-3.5422,-.6194;-3.4699,3.228,1.2276;2.3106,.4715,1.0529;1.186,-1.046,-1.4001;.1192,2.5775,-.9807;.6703,2.1755,.6523;1.6926,3.1532,-.4099;2.9423,2.0331,-2.3928;2.5887,.3453,-2.7861;1.346,1.5813,-3.0096;3.7379,-.9412,-1.323;4.0228,.4725,2.186;5.1053,-.8771,2.5586;5.7623,.6156,1.9058;6.2486,-2.1894,.6211;5.8802,-1.7353,-1.054;6.8818,-.6858,-.0323;-2.1892,-1.3569,1.3279;-4.1129,-.6284,-1.9241;-3.9871,1.1225,-1.7017;-2.5548,.1689,-2.103;-3.2394,.4515,1.9523;-5.1697,1.9543,1.6103;-4.8046,2.1514,-.0958;-3.9128,-4.4452,-.9588;-2.6622,3.3409,.4981;-4.0619,4.1483,1.2275;-3.0133,3.1201,2.2165; Gaussian 16 GINC-HAMILTON06 APULGAR Optimization Empenthrin_EZ CONF50 octanol EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0404,-1.168,-.4044;-.2333,-.0133,1.3661;1.671,1.074,-.9415;2.4248,.1783,.0158;1.1168,-.3185,-.6005;.995,2.3097,-.3796;2.1681,1.2587,-2.3626;3.6953,-.4979,-.3312;-.0823,-.4624,.2463;4.7808,-.6196,.4496;4.9065,-.0677,1.8457;6.0071,-1.3479,-.04;-2.3523,-1.2816,.2517;-3.1892,-.053,-.0647;-2.9408,-2.5275,-.2337;-3.4832,.1732,-1.5229;-3.564,.7335,.9516;-4.3476,2.0118,.8863;-3.4579,-3.5422,-.6194;-3.4699,3.228,1.2276;2.3106,.4715,1.0529;1.186,-1.046,-1.4001;.1192,2.5775,-.9807;.6703,2.1755,.6523;1.6926,3.1532,-.4099;2.9423,2.0331,-2.3928;2.5887,.3453,-2.7861;1.346,1.5813,-3.0096;3.7379,-.9412,-1.323;4.0228,.4725,2.186;5.1053,-.8771,2.5586;5.7623,.6156,1.9058;6.2486,-2.1894,.6211;5.8802,-1.7353,-1.054;6.8818,-.6858,-.0323;-2.1892,-1.3569,1.3279;-4.1129,-.6284,-1.9241;-3.9871,1.1225,-1.7017;-2.5548,.1689,-2.103;-3.2394,.4515,1.9523;-5.1697,1.9543,1.6103;-4.8046,2.1514,-.0958;-3.9128,-4.4452,-.9588;-2.6622,3.3409,.4981;-4.0619,4.1483,1.2275;-3.0133,3.1202,2.2165; Optimization Empenthrin_EZ CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3562 1.4712 1.2159 1.5122 1.537 1.5165 1.5169 1.5289 1.4805 1.0838 1.475 1.0832 1.0954 1.0901 1.095 1.0954 1.0911 1.0948 1.3427 1.0872 1.5064 1.508 1.0902 1.0968 1.0968 1.0971 1.0928 1.0971 1.5198 1.4609 1.0911 1.5047 1.3386 1.2024 1.0955 1.0895 1.0947 1.5008 1.0891 1.5382 1.0969 1.0922 1.0666 1.0942 1.0943 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 117.1381 118.0545 120.1215 119.6901 115.8706 113.2028 123.364 113.1421 119.4264 112.5477 115.9921 120.5881 114.9386 119.7215 117.459 114.2185 110.6293 112.5325 109.4796 108.1425 107.8073 108.1042 110.0911 112.8294 110.0856 107.983 107.8305 107.861 126.7939 115.7011 117.5045 123.1191 110.4625 126.4132 124.9683 120.8251 114.2064 113.7823 110.3161 110.1282 108.039 107.8606 106.414 110.7203 112.2153 110.7685 108.2259 106.4481 108.2449 109.6244 106.0739 108.1739 113.4784 110.084 109.212 115.5187 118.1051 126.3544 110.929 112.3584 110.3237 108.152 106.8923 107.9795 127.8486 117.5172 114.5887 111.4596 108.5367 111.4996 108.8262 109.7044 106.6557 110.7867 110.8659 111.1342 108.2159 107.7345 107.9748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 13 15 13 15 15 19 15 19 19 43 19 43 37 37 37 37 -1 -1 -2 -2 179.3854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2861 181.6947 179.9061 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 5.3339 -173.8861 84.1862 -152.9311 -35.8646 -142.2669 6.1718 3.3559 151.7945 1.2192 144.3875 -140.0905 3.0778 -151.3721 -30.2812 89.9575 -81.5425 39.5484 159.7871 60.7261 -178.183 -57.9443 -83.7439 36.9636 157.5116 -152.7899 -32.0823 88.4656 63.4263 -175.8662 -55.3182 135.9942 -10.0015 -5.1755 -151.1712 137.7891 -42.4943 -149.7268 29.9898 -9.8362 169.8803 123.2129 -55.9754 -167.2351 13.5767 -20.201 160.6108 -0.5216 179.6126 179.7663 -0.0994 -0.8912 120.71 -122.1213 178.9825 -59.4164 57.7523 -121.2438 -0.2 120.9021 58.8768 179.9206 -58.9773 60.8322 -117.5791 -57.5507 124.038 179.7103 1.299 65.2709 -173.5333 -52.9845 -116.4692 4.7266 125.2754 177.8885 0.4897 -0.3312 -177.73 -109.786 130.3782 13.1852 67.6771 -52.1587 -169.3517 62.7526 -177.08 -56.986 -177.5828 -57.4155 62.6786 -61.2389 58.9285 179.0225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00100 0.00108 0.00161 0.00200 0.00224 0.00261 0.00273 0.00283 0.00387 0.00825 0.01496 0.01499 0.01824 0.01902 0.01937 0.01987 0.02158 0.02468 0.02547 0.02783 0.02959 0.03034 0.03395 0.03743 0.04115 0.04326 0.04396 0.04447 0.04494 0.04544 0.04553 0.04563 0.04672 0.05425 0.05475 0.05540 0.05588 0.05782 0.05814 0.05921 0.06147 0.06318 0.06349 0.07525 0.07906 0.08602 0.09160 0.09439 0.10690 0.11082 0.11893 0.11937 0.11979 0.12057 0.12119 0.12197 0.12420 0.12807 0.12923 0.13688 0.13797 0.14007 0.14118 0.14304 0.14336 0.14455 0.14611 0.14644 0.14838 0.15488 0.15633 0.16026 0.16479 0.17031 0.17079 0.17979 0.18975 0.19300 0.20516 0.21221 0.21710 0.22314 0.22810 0.23543 0.25250 0.25754 0.26564 0.27664 0.28251 0.29847 0.30218 0.31551 0.31712 0.31816 0.32195 0.32230 0.32320 0.32346 0.32682 0.32717 0.32817 0.32964 0.33013 0.33067 0.33161 0.33268 0.33334 0.33373 0.33479 0.33561 0.33703 0.33980 0.34075 0.34183 0.34295 0.34424 0.34657 0.34779 0.34989 0.35052 0.35543 0.36112 0.37808 0.37962 0.38198 0.40268 0.47388 0.61127 0.62238 0.80478 1.08580 Angle between quadratic step and forces= 77.77 degrees. 1 2 0.00068952 0.00000040 0.00000033 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.56286 2.78009 2.29766 2.85765 2.90459 2.86568 2.86647 2.88918 2.79773 2.04817 2.78739 2.04701 2.07007 2.06002 2.06930 2.06992 2.06188 2.06890 2.53726 2.05452 2.84677 2.84963 2.06021 2.07269 2.07266 2.07320 2.06510 2.07316 2.87208 2.76075 2.06196 2.84346 2.52952 2.27217 2.07023 2.05890 2.06875 2.83615 2.05811 2.90681 2.07289 2.06401 2.01550 2.06776 2.06788 2.06845 2.04445 2.06044 2.09652 2.08899 2.02232 1.97576 2.15311 1.97470 2.08438 1.96433 2.02444 2.10466 2.00606 2.08953 2.05005 1.99349 1.93085 1.96406 1.91078 1.88744 1.88159 1.88677 1.92145 1.96924 1.92136 1.88466 1.88200 1.88253 2.21297 2.01936 2.05084 2.14883 1.92793 2.20633 2.18111 2.10880 1.99328 1.98588 1.92538 1.92210 1.88564 1.88252 1.85727 1.93243 1.95853 1.93327 1.88890 1.85787 1.88923 1.91331 1.85134 1.88799 1.98057 1.92133 1.90611 2.01618 2.06132 2.20530 1.93608 1.96102 1.92551 1.88761 1.86562 1.88460 2.23138 2.05106 1.99995 1.94534 1.89432 1.94604 1.89937 1.91470 1.86149 1.93359 1.93497 1.93966 1.88872 1.88032 1.88452 3.13087 3.14659 3.17117 3.13995 0.09309 -3.03488 1.46933 -2.66915 -0.62596 -2.48303 0.10772 0.05857 2.64931 0.02128 2.52004 -2.44504 0.05372 -2.64194 -0.52851 1.57006 -1.42319 0.69025 2.78881 1.05987 -3.10988 -1.01132 -1.46161 0.64514 2.74910 -2.66669 -0.55994 1.54402 1.10700 -3.06944 -0.96549 2.37355 -0.17456 -0.09033 -2.63844 2.40487 -0.74167 -2.61323 0.52342 -0.17167 2.96497 2.15047 -0.97695 -2.91880 0.23696 -0.35257 2.80319 -0.00910 3.13483 3.13751 -0.00174 -0.01555 2.10679 -2.13142 3.12383 -1.03701 1.00797 -2.11610 -0.00349 2.11014 1.02759 3.14021 -1.02935 1.06172 -2.05214 -1.00445 2.16487 3.13654 0.02267 1.13919 -3.02873 -0.92475 -2.03277 0.08249 2.18647 3.10474 0.00855 -0.00578 -3.10197 -1.91613 2.27553 0.23012 1.18119 -0.91034 -2.95575 1.09524 -3.09063 -0.99459 -3.09940 -1.00209 1.09395 -1.06882 1.02850 3.12453 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00002 -0.00000 -0.00000 -0.00003 -0.00002 0.00036 0.00035 0.00038 0.00002 0.00001 -0.00001 -0.00002 0.00006 0.00004 0.00002 -0.00001 -0.00021 -0.00020 -0.00020 -0.00022 -0.00022 -0.00022 -0.00018 -0.00017 -0.00017 0.00007 0.00007 0.00007 0.00006 0.00007 0.00006 0.00002 0.00003 0.00002 0.00002 0.00005 -0.00003 -0.00001 -0.00025 -0.00021 -0.00027 -0.00024 -0.00022 -0.00019 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00003 0.00003 0.00000 -0.00000 -0.00015 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 0.00044 0.00035 0.00045 0.00036 0.00041 0.00033 0.00140 0.00137 0.00139 0.00149 0.00147 0.00149 0.00007 -0.00005 -0.00003 -0.00015 -0.00144 -0.00142 -0.00140 -0.00132 -0.00130 -0.00128 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 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0.00137 0.00139 0.00149 0.00147 0.00149 0.00007 -0.00005 -0.00003 -0.00015 -0.00144 -0.00142 -0.00140 -0.00132 -0.00130 -0.00128 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 2.56284 2.78009 2.29767 2.85767 2.90458 2.86568 2.86645 2.88918 2.79772 2.04817 2.78738 2.04701 2.07006 2.06001 2.06930 2.06991 2.06188 2.06889 2.53725 2.05451 2.84677 2.84963 2.06021 2.07269 2.07265 2.07320 2.06510 2.07315 2.87208 2.76074 2.06195 2.84348 2.52951 2.27217 2.07023 2.05890 2.06873 2.83614 2.05811 2.90680 2.07290 2.06400 2.01550 2.06776 2.06787 2.06845 2.04447 2.06041 2.09652 2.08899 2.02234 1.97577 2.15307 1.97469 2.08438 1.96433 2.02448 2.10468 2.00606 2.08955 2.05005 1.99346 1.93085 1.96406 1.91077 1.88745 1.88159 1.88678 1.92145 1.96925 1.92135 1.88466 1.88200 1.88253 2.21297 2.01936 2.05085 2.14884 1.92794 2.20632 2.18110 2.10880 1.99328 1.98587 1.92537 1.92209 1.88565 1.88253 1.85728 1.93244 1.95852 1.93327 1.88890 1.85787 1.88923 1.91325 1.85136 1.88800 1.98058 1.92133 1.90613 2.01616 2.06131 2.20534 1.93606 1.96103 1.92551 1.88760 1.86564 1.88461 2.23141 2.05106 1.99992 1.94535 1.89431 1.94604 1.89936 1.91472 1.86148 1.93360 1.93497 1.93965 1.88872 1.88033 1.88451 3.13083 3.14660 3.17117 3.13995 0.09306 -3.03490 1.46968 -2.66880 -0.62557 -2.48301 0.10773 0.05856 2.64929 0.02134 2.52008 -2.44502 0.05371 -2.64215 -0.52871 1.56986 -1.42341 0.69003 2.78860 1.05969 -3.11005 -1.01149 -1.46154 0.64521 2.74916 -2.66663 -0.55988 1.54408 1.10702 -3.06942 -0.96546 2.37357 -0.17451 -0.09036 -2.63844 2.40463 -0.74188 -2.61349 0.52318 -0.17190 2.96478 2.15044 -0.97697 -2.91881 0.23697 -0.35259 2.80318 -0.00907 3.13486 3.13752 -0.00174 -0.01571 2.10663 -2.13157 3.12369 -1.03716 1.00782 -2.11620 -0.00358 2.11004 1.02749 3.14011 -1.02945 1.06216 -2.05179 -1.00400 2.16523 3.13695 0.02300 1.14059 -3.02735 -0.92336 -2.03128 0.08396 2.18796 3.10481 0.00849 -0.00581 -3.10213 -1.91757 2.27411 0.22872 1.17987 -0.91164 -2.95703 1.09518 -3.09069 -0.99466 -3.09948 -1.00217 1.09386 -1.06891 1.02841 3.12444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.004427 0.000690 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.970110e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1536.2924490686 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439944618 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.262645 0.000000 3.559075 3.183272 0.000000 3.741237 2.987517 1.512203 0.000000 2.326729 2.404832 1.537045 1.528889 0.000000 4.029675 3.154734 1.516451 2.596806 2.640288 0.000000 4.474214 4.613875 1.516869 2.624858 2.588059 2.532402 0.000000 4.783468 4.306880 2.634601 1.480495 2.598754 3.895712 3.089453 0.000000 1.356205 1.215869 2.616403 2.597947 1.475023 3.039238 3.851413 3.821700 0.000000 5.909068 5.133102 3.804495 2.525025 3.823424 4.858043 4.273471 1.342661 4.869956 0.000000 6.452814 5.162333 4.420381 3.093171 4.517548 5.089533 5.193017 2.527956 5.253737 1.506445 0.000000 7.059219 6.534563 5.047765 3.894283 5.028815 6.214056 5.189082 2.480253 6.160145 1.507960 2.531046 0.000000 1.471158 2.709384 4.812402 5.000735 3.699745 4.949770 5.807045 6.125951 2.413247 7.166509 7.530183 8.364733 0.000000 2.444606 3.284254 5.065654 5.619355 4.347337 4.815546 5.975162 6.904044 3.149137 8.006705 8.318033 9.287076 1.519840 0.000000 2.342813 4.026358 5.894117 6.014430 4.634463 6.237836 6.705893 6.940239 3.558937 7.983169 8.482576 9.027403 1.460928 2.492676 0.000000 3.002843 4.352360 5.264517 6.105050 4.717228 5.091759 5.815561 7.307618 3.885856 8.533057 9.043856 9.725121 2.558208 1.504695 3.041373 0.000000 3.438419 3.438459 5.577162 6.086803 5.042330 5.004103 6.642062 7.473882 3.748229 8.468674 8.555077 9.844835 2.453250 1.338562 3.525222 2.538448 0.000000 4.765992 4.610743 6.359565 7.069999 6.123763 5.498639 7.319670 8.512897 4.972290 9.510170 9.533236 10.925465 3.902598 2.551375 4.882482 3.151506 1.500826 0.000000 3.395165 5.176264 6.907885 6.989407 5.596462 7.357365 7.598694 7.779425 4.650719 8.806899 9.386757 9.733290 2.662995 3.543212 1.202381 3.823764 4.556360 5.822820 0.000000 5.281163 4.582649 5.981061 6.746554 6.079220 4.833372 6.968109 8.225070 5.104621 9.136908 9.022560 10.599939 4.747383 3.537460 5.961638 4.110623 2.511528 1.538219 7.017615 0.000000 4.005105 2.608454 2.179398 1.083847 2.187019 2.676183 3.508005 2.184729 2.692337 2.767077 2.767281 4.262541 5.045524 5.636641 6.182739 6.347548 5.881234 6.836048 7.223675 6.406417 0.000000 2.441972 3.276053 2.222601 2.244598 1.083229 3.512633 2.683800 2.782022 2.158693 4.065216 5.033269 5.018356 3.911937 4.681027 4.537159 4.827286 5.590986 6.722982 5.329770 6.844615 3.095928 0.000000 3.963086 3.513349 2.161046 3.473419 3.086519 1.095432 2.801257 4.761129 3.284375 5.830731 6.156529 7.138682 4.745483 4.324883 5.998584 4.364878 4.549745 4.874252 7.097705 4.263920 3.656889 3.800500 0.000000 3.901634 2.473204 2.180584 2.733522 2.826499 1.090116 3.489107 4.155110 2.773070 4.974916 4.939720 6.432342 4.609586 4.514051 5.995327 5.098306 4.483130 5.026074 7.166031 4.310440 2.398866 3.854422 1.769744 0.000000 5.113002 4.109724 2.146208 3.093114 3.524319 1.095029 2.761942 4.165053 4.080896 4.950727 5.078462 6.245945 6.038736 5.850769 7.332826 6.075210 5.944803 6.282315 8.449881 5.416469 3.116655 4.344030 1.769952 1.768989 0.000000 5.482929 5.329214 2.154574 3.083668 3.474848 2.814456 1.095353 3.350081 4.726560 4.300665 5.122077 5.134161 6.783232 6.882375 7.750543 6.745524 7.430010 7.993452 8.671267 7.459912 3.835447 3.681107 3.203134 3.801937 2.597727 0.000000 4.597050 5.033124 2.185333 2.811616 2.717330 3.491373 1.091102 2.821751 4.120935 4.025685 5.195759 4.700377 6.023922 6.399126 6.733693 6.204222 7.209429 8.023435 7.507889 7.818256 3.851166 2.413334 3.786878 4.341941 3.785968 1.768690 0.000000 4.476670 4.917633 2.154099 3.505008 3.076601 2.751477 1.094813 4.125093 4.100927 5.348643 6.242590 6.254976 5.701645 5.649022 6.554684 5.245321 6.365324 6.912321 7.418914 6.622500 4.320466 3.085233 2.571770 3.770867 3.057720 1.769975 1.766884 0.000000 4.871128 4.884925 2.911847 2.184025 2.789299 4.356843 2.895671 1.087203 4.157699 2.081591 3.488365 2.638258 6.299692 7.096329 6.950425 7.309334 7.829181 8.886917 7.683774 8.708624 3.110971 2.555253 5.059028 4.798554 4.667069 3.259445 2.262019 3.863845 0.000000 5.919253 4.361434 3.959042 2.711119 4.103080 4.373251 4.974754 2.717586 4.635561 2.186904 1.090217 3.493830 6.889112 7.573290 7.959063 8.377663 7.690940 8.609425 8.941401 8.040597 2.053193 4.818034 5.449478 4.060963 4.399429 4.956669 5.176390 5.948913 3.793796 0.000000 6.828935 5.537955 5.277513 3.842571 5.118655 5.973592 6.116172 3.237736 5.694792 2.149358 1.096820 2.790681 7.816756 8.738448 8.675334 9.566850 8.962879 10.025000 9.514804 9.599881 3.449139 5.573253 7.022978 5.711541 6.058255 6.137136 6.032743 7.154146 4.115905 1.769791 0.000000 7.402407 6.052585 5.005614 3.860394 5.360523 5.551632 5.617070 3.242920 6.170574 2.146980 1.096804 2.775171 8.496012 9.190215 9.497426 9.870727 9.375721 10.256693 10.424796 9.618638 3.558493 5.884952 6.635176 5.471109 5.325869 5.332925 5.670920 6.678205 4.116659 1.767775 1.756663 0.000000 7.431308 6.877850 5.834882 4.538067 5.597145 6.988824 6.119029 3.207390 6.572946 2.155970 2.793293 1.097091 8.656528 9.700862 9.235250 10.241382 10.243949 11.401745 9.878497 11.142913 4.772310 5.569781 7.928331 7.083119 7.096747 6.151815 5.606163 7.171900 3.411869 3.806439 2.604438 3.123288 0.000000 6.974186 6.796837 5.061886 4.092257 4.990349 6.378290 4.945377 2.612968 6.234058 2.171237 3.483824 1.092804 8.347756 9.277080 8.894450 9.567444 9.965457 11.064113 9.521278 10.828881 4.695931 4.757197 7.196901 6.734197 6.469088 4.962361 4.261915 5.948466 2.300535 4.338467 3.793125 3.781666 1.774198 0.000000 7.945623 7.282321 5.574613 4.540294 5.804614 6.614264 5.606310 3.206017 6.973315 2.156555 2.794779 1.097068 9.257663 10.090969 9.995825 10.506818 10.587590 11.585393 10.743077 11.138353 4.838762 5.868825 7.568464 6.873041 6.465983 5.337093 5.203660 6.682080 3.408103 3.799585 3.147267 2.589051 1.757484 1.774392 0.000000 2.087163 2.373270 5.095144 5.036602 3.965661 5.147692 6.280742 6.173961 2.531563 7.063737 7.230371 8.309662 1.091141 2.153940 2.091413 3.484658 2.530053 4.025140 3.190168 4.761453 4.864794 4.350928 5.112522 4.594694 6.199157 7.187992 6.530724 6.320136 6.506212 6.532336 7.413152 8.212859 8.508143 8.422128 9.196941 0.000000 3.470026 5.124029 6.108834 6.867010 5.403513 6.091739 6.573086 7.970143 4.580838 9.205087 9.791582 10.319032 2.874110 2.154516 2.799597 1.095520 3.228916 3.863190 3.259050 5.021829 7.164769 5.341126 5.392539 6.113916 7.092121 7.555072 6.826602 5.988367 7.880062 9.181238 10.253449 10.664741 10.783127 10.091876 11.156483 3.848008 0.000000 3.951280 4.979253 5.709195 6.704773 5.416555 5.289550 6.192142 7.970190 4.642639 9.194566 9.648653 10.428261 3.502558 2.167583 4.070885 1.089522 2.714894 2.760213 4.817742 3.644408 6.904558 5.617338 4.415809 5.323780 6.168659 7.023056 6.709754 5.510247 8.004933 8.927256 10.238257 10.407851 11.006092 10.293285 11.144116 4.307971 1.769442 0.000000 2.639371 4.178233 4.475031 5.411640 3.996975 4.489361 4.853985 6.530554 3.468602 7.806998 8.445044 8.936610 2.773026 2.146345 3.303654 1.094733 3.266197 3.942903 4.097484 4.613924 5.807200 3.995473 3.769819 4.692560 5.460158 5.811777 5.191614 4.246465 6.437356 7.858307 9.027908 9.243658 9.512229 8.710731 9.698905 3.772711 1.759425 1.766872 0.000000 3.607236 3.097804 5.733511 5.992281 5.107411 5.178869 6.964982 7.362432 3.703017 8.229771 8.163069 9.628320 2.585051 2.079659 3.707037 3.494817 1.089105 2.190642 4.755064 2.878760 5.622363 5.750194 4.939860 4.466312 6.099486 7.719683 7.511942 6.849947 7.832610 7.265947 8.471549 9.003320 9.938198 9.848205 10.376453 2.182425 4.117719 3.789592 4.122379 0.000000 5.555030 5.319686 7.354007 7.960680 7.040782 6.487651 8.373246 9.400555 5.794961 10.343337 10.279713 11.770656 4.500448 3.279731 5.334247 3.979111 2.121905 1.096927 6.173509 2.158322 7.646127 7.645813 5.922338 5.922207 7.253272 9.046244 9.061382 7.995999 9.814959 9.328906 10.700094 11.017637 12.187091 11.950401 12.446165 4.463928 4.503199 3.613821 4.879928 2.470072 0.000000 5.028236 5.265016 6.618883 7.494654 6.435693 5.808724 7.386092 8.906345 5.408229 9.992830 10.148839 11.364047 4.233217 2.733118 5.038361 2.774185 2.155688 1.092228 5.874089 2.166107 7.400510 6.914619 5.020826 5.525889 6.581507 8.081094 8.072169 6.829680 9.167630 9.270847 10.696975 10.863965 11.896640 11.410127 12.026095 4.601716 3.398318 2.075069 3.608429 3.087784 1.755850 0.000000 4.392914 6.211759 7.851158 7.905157 6.515714 8.369636 8.454768 8.594078 5.655748 9.601977 10.237497 10.432697 3.729473 4.540322 2.268932 4.672531 5.530817 6.729504 1.066559 7.990910 8.182346 6.143851 8.097924 8.211870 9.458222 9.540235 8.279901 8.257035 8.422823 9.851222 10.316478 11.288267 10.527944 10.161475 11.467986 4.211596 3.942051 5.617526 4.944066 5.736330 7.009486 6.712352 0.000000 4.875975 4.231263 5.097802 6.009302 5.373886 3.899831 5.987555 7.472724 4.602603 8.431248 8.409446 9.870704 4.639409 3.480394 5.920428 3.846153 2.796030 2.181303 7.018481 1.094214 5.767970 6.136477 3.241228 3.533766 4.452388 6.440275 6.879717 5.609379 7.912912 7.467633 9.075883 8.965563 10.488145 10.057328 10.372260 4.793923 4.871081 3.393554 4.103513 3.285811 3.073689 2.521452 8.019370 0.000000 6.328972 5.656536 6.857296 7.701076 7.079054 5.615702 7.749360 9.175589 6.169129 10.076316 9.929188 11.541247 5.775673 4.481303 6.925179 4.868387 3.461940 2.182345 7.932156 1.094275 7.359210 7.837457 4.982531 5.159173 6.065173 8.163322 8.648831 7.334048 9.656406 8.932679 10.538746 10.462137 12.117797 11.775786 12.030039 5.815840 5.722971 4.212097 5.403649 3.855888 2.487438 2.508049 8.868496 1.772945 0.000000 5.399045 4.274338 6.008502 6.562782 6.067716 4.843872 7.161025 8.036544 5.030554 8.823583 8.545301 10.316138 4.865439 3.911963 6.156675 4.784197 2.756707 2.185943 7.254411 1.094578 6.059081 6.933279 4.508760 4.111929 5.389306 7.608931 8.006708 6.977341 8.637214 7.517781 9.055766 9.131300 10.794384 10.647361 10.837694 4.638148 5.692602 4.504631 5.251510 2.691195 2.525259 3.081275 8.253851 1.767784 1.770537 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9903,1.3403,.1826;-.2775,-.1402,-1.3729;1.565,-.9656,1.0883;2.3712,-.2918,.0007;1.105,.3876,.5228;.8018,-2.2268,.7328;2.0589,-.9502,2.5224;3.6877,.3428,.2376;-.0878,.4738,-.3407;4.7731,.2607,-.5484;4.8502,-.5185,-1.8353;6.05,.9729,-.1793;-2.2962,1.4354,-.4882;-3.213,.3354,.021;-2.7943,2.7813,-.2146;-3.5108,.3705,1.4955;-3.6483,-.5784,-.8549;-4.5172,-1.7721,-.5851;-3.2378,3.8784,-.0014;-3.7274,-3.0851,-.7202;2.2294,-.7414,-.9752;1.2299,1.2291,1.1934;-.0858,-2.3322,1.3661;.4793,-2.2405,-.3085;1.4401,-3.1001,.9028;2.7784,-1.7607,2.6813;2.5442,-.0111,2.7929;1.2214,-1.1057,3.2102;3.768,.9377,1.1441;3.929,-1.0448,-2.0865;5.0987,.1484,-2.6699;5.6567,-1.2597,-1.7801;6.3436,1.6769,-.9679;5.9576,1.5281,.7574;6.8772,.2598,-.0758;-2.1364,1.3231,-1.5617;-4.0812,1.2681,1.7583;-4.0773,-.5001,1.8247;-2.58,.4052,2.0707;-3.3127,-.4862,-1.8869;-5.3388,-1.7767,-1.3119;-4.9753,-1.7181,.4049;-3.6271,4.8538,.1845;-2.9239,-3.133,.021;-4.3812,-3.9501,-.5725;-3.2719,-3.1714,-1.7118; 0.5100475 0.1595783 0.1418107 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= 596 RedAO= T EigKep= 1.86D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.28D-07 NBFU= 595 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= 611 610 610 611 611 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212873589357 -852.212873589 1 8.482678463680e+02 -5.054178731414e+03 1.817447862955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14283 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 1.93D+02 4.36D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 2.88D+01 7.71D-01. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 4.21D-01 6.20D-02. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.62D-03 2.77D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 3.76D-06 1.03D-04. 100 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 5.23D-09 4.50D-06. 26 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 7.11D-12 2.43D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 1.04D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 819 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.115 -2.870 303.802 -12.627 19.382 273.508 321.256 -9.477 323.914 -13.897 27.580 298.403 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75912.300S 2024-10-10T03:43:07.000 -19.17353 -19.11770 -10.30969 -10.26076 -10.19805 -10.18611 -10.18538 -10.18364 -10.18243 -10.17675 -10.17521 -10.17057 -10.16594 -10.16075 -10.15936 -10.15751 -10.15593 -10.15573 -10.15488 -10.15460 -1.11175 -1.02762 -0.88368 -0.83687 -0.80587 -0.79001 -0.75376 -0.73989 -0.72233 -0.69596 -0.68863 -0.68645 -0.68393 -0.64305 -0.61418 -0.56912 -0.55102 -0.54257 -0.53601 -0.52896 -0.49848 -0.49701 -0.49478 -0.47209 -0.46643 -0.45367 -0.44521 -0.43549 -0.42970 -0.42513 -0.41978 -0.40926 -0.40768 -0.39695 -0.39065 -0.38297 -0.37890 -0.37879 -0.37755 -0.37285 -0.36896 -0.36613 -0.36245 -0.35132 -0.34620 -0.33441 -0.32847 -0.31876 -0.31707 -0.30407 -0.29258 -0.28331 -0.27972 -0.25024 -0.22656 -0.01525 -0.01240 0.00283 0.01242 0.01321 0.01555 0.01890 0.02325 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.101422 -0.315113 0.241059 0.634881 -0.092385 -0.587445 -0.582595 -0.151541 -0.580440 0.144978 -0.769631 -0.639688 -0.342862 0.927207 0.232510 -0.740561 -0.313370 -0.425740 -0.408809 -0.524957 0.166918 0.185958 0.154663 0.159249 0.160523 0.159137 0.147579 0.161570 0.130177 0.149201 0.160871 0.160989 0.156076 0.148093 0.157777 0.216372 0.174149 0.153425 0.172362 0.153546 0.158622 0.151974 0.201692 0.148896 0.151322 0.151943 -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 O O C C C C C C C C C C C C C C C C C C 0.101422 -0.315113 0.241059 0.801799 0.093573 -0.113009 -0.114310 -0.021364 -0.580440 0.144978 -0.298569 -0.177743 -0.126491 0.927207 0.232510 -0.240625 -0.159825 -0.115144 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0404,-1.168,-.4044;-.2333,-.0133,1.3661;1.671,1.074,-.9415;2.4248,.1783,.0158;1.1168,-.3185,-.6005;.995,2.3097,-.3796;2.1681,1.2587,-2.3626;3.6953,-.4979,-.3312;-.0823,-.4624,.2463;4.7808,-.6196,.4496;4.9065,-.0677,1.8457;6.0071,-1.3479,-.04;-2.3523,-1.2816,.2517;-3.1892,-.053,-.0647;-2.9408,-2.5275,-.2337;-3.4832,.1732,-1.5229;-3.564,.7335,.9516;-4.3476,2.0118,.8863;-3.4579,-3.5422,-.6194;-3.4699,3.228,1.2276;2.3106,.4715,1.0529;1.186,-1.046,-1.4001;.1192,2.5775,-.9807;.6703,2.1755,.6523;1.6926,3.1532,-.4099;2.9423,2.0331,-2.3928;2.5887,.3453,-2.7861;1.346,1.5813,-3.0096;3.7379,-.9412,-1.323;4.0228,.4725,2.186;5.1053,-.8771,2.5586;5.7623,.6156,1.9058;6.2486,-2.1894,.6211;5.8802,-1.7353,-1.054;6.8818,-.6858,-.0323;-2.1892,-1.3569,1.3279;-4.1129,-.6284,-1.9241;-3.9871,1.1225,-1.7017;-2.5548,.1689,-2.103;-3.2394,.4515,1.9523;-5.1697,1.9543,1.6103;-4.8046,2.1514,-.0958;-3.9128,-4.4452,-.9588;-2.6622,3.3409,.4981;-4.0619,4.1483,1.2275;-3.0133,3.1202,2.2165; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Empenthrin_EZ CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 616 A 596 A 596 928 616 75 75 1536.2924490686 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439944618 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.262645 0.000000 3.559075 3.183272 0.000000 3.741237 2.987517 1.512203 0.000000 2.326729 2.404832 1.537045 1.528889 0.000000 4.029675 3.154734 1.516451 2.596806 2.640288 0.000000 4.474214 4.613875 1.516869 2.624858 2.588059 2.532402 0.000000 4.783468 4.306880 2.634601 1.480495 2.598754 3.895712 3.089453 0.000000 1.356205 1.215869 2.616403 2.597947 1.475023 3.039238 3.851413 3.821700 0.000000 5.909068 5.133102 3.804495 2.525025 3.823424 4.858043 4.273471 1.342661 4.869956 0.000000 6.452814 5.162333 4.420381 3.093171 4.517548 5.089533 5.193017 2.527956 5.253737 1.506445 0.000000 7.059219 6.534563 5.047765 3.894283 5.028815 6.214056 5.189082 2.480253 6.160145 1.507960 2.531046 0.000000 1.471158 2.709384 4.812402 5.000735 3.699745 4.949770 5.807045 6.125951 2.413247 7.166509 7.530183 8.364733 0.000000 2.444606 3.284254 5.065654 5.619355 4.347337 4.815546 5.975162 6.904044 3.149137 8.006705 8.318033 9.287076 1.519840 0.000000 2.342813 4.026358 5.894117 6.014430 4.634463 6.237836 6.705893 6.940239 3.558937 7.983169 8.482576 9.027403 1.460928 2.492676 0.000000 3.002843 4.352360 5.264517 6.105050 4.717228 5.091759 5.815561 7.307618 3.885856 8.533057 9.043856 9.725121 2.558208 1.504695 3.041373 0.000000 3.438419 3.438459 5.577162 6.086803 5.042330 5.004103 6.642062 7.473882 3.748229 8.468674 8.555077 9.844835 2.453250 1.338562 3.525222 2.538448 0.000000 4.765992 4.610743 6.359565 7.069999 6.123763 5.498639 7.319670 8.512897 4.972290 9.510170 9.533236 10.925465 3.902598 2.551375 4.882482 3.151506 1.500826 0.000000 3.395165 5.176264 6.907885 6.989407 5.596462 7.357365 7.598694 7.779425 4.650719 8.806899 9.386757 9.733290 2.662995 3.543212 1.202381 3.823764 4.556360 5.822820 0.000000 5.281163 4.582649 5.981061 6.746554 6.079220 4.833372 6.968109 8.225070 5.104621 9.136908 9.022560 10.599939 4.747383 3.537460 5.961638 4.110623 2.511528 1.538219 7.017615 0.000000 4.005105 2.608454 2.179398 1.083847 2.187019 2.676183 3.508005 2.184729 2.692337 2.767077 2.767281 4.262541 5.045524 5.636641 6.182739 6.347548 5.881234 6.836048 7.223675 6.406417 0.000000 2.441972 3.276053 2.222601 2.244598 1.083229 3.512633 2.683800 2.782022 2.158693 4.065216 5.033269 5.018356 3.911937 4.681027 4.537159 4.827286 5.590986 6.722982 5.329770 6.844615 3.095928 0.000000 3.963086 3.513349 2.161046 3.473419 3.086519 1.095432 2.801257 4.761129 3.284375 5.830731 6.156529 7.138682 4.745483 4.324883 5.998584 4.364878 4.549745 4.874252 7.097705 4.263920 3.656889 3.800500 0.000000 3.901634 2.473204 2.180584 2.733522 2.826499 1.090116 3.489107 4.155110 2.773070 4.974916 4.939720 6.432342 4.609586 4.514051 5.995327 5.098306 4.483130 5.026074 7.166031 4.310440 2.398866 3.854422 1.769744 0.000000 5.113002 4.109724 2.146208 3.093114 3.524319 1.095029 2.761942 4.165053 4.080896 4.950727 5.078462 6.245945 6.038736 5.850769 7.332826 6.075210 5.944803 6.282315 8.449881 5.416469 3.116655 4.344030 1.769952 1.768989 0.000000 5.482929 5.329214 2.154574 3.083668 3.474848 2.814456 1.095353 3.350081 4.726560 4.300665 5.122077 5.134161 6.783232 6.882375 7.750543 6.745524 7.430010 7.993452 8.671267 7.459912 3.835447 3.681107 3.203134 3.801937 2.597727 0.000000 4.597050 5.033124 2.185333 2.811616 2.717330 3.491373 1.091102 2.821751 4.120935 4.025685 5.195759 4.700377 6.023922 6.399126 6.733693 6.204222 7.209429 8.023435 7.507889 7.818256 3.851166 2.413334 3.786878 4.341941 3.785968 1.768690 0.000000 4.476670 4.917633 2.154099 3.505008 3.076601 2.751477 1.094813 4.125093 4.100927 5.348643 6.242590 6.254976 5.701645 5.649022 6.554684 5.245321 6.365324 6.912321 7.418914 6.622500 4.320466 3.085233 2.571770 3.770867 3.057720 1.769975 1.766884 0.000000 4.871128 4.884925 2.911847 2.184025 2.789299 4.356843 2.895671 1.087203 4.157699 2.081591 3.488365 2.638258 6.299692 7.096329 6.950425 7.309334 7.829181 8.886917 7.683774 8.708624 3.110971 2.555253 5.059028 4.798554 4.667069 3.259445 2.262019 3.863845 0.000000 5.919253 4.361434 3.959042 2.711119 4.103080 4.373251 4.974754 2.717586 4.635561 2.186904 1.090217 3.493830 6.889112 7.573290 7.959063 8.377663 7.690940 8.609425 8.941401 8.040597 2.053193 4.818034 5.449478 4.060963 4.399429 4.956669 5.176390 5.948913 3.793796 0.000000 6.828935 5.537955 5.277513 3.842571 5.118655 5.973592 6.116172 3.237736 5.694792 2.149358 1.096820 2.790681 7.816756 8.738448 8.675334 9.566850 8.962879 10.025000 9.514804 9.599881 3.449139 5.573253 7.022978 5.711541 6.058255 6.137136 6.032743 7.154146 4.115905 1.769791 0.000000 7.402407 6.052585 5.005614 3.860394 5.360523 5.551632 5.617070 3.242920 6.170574 2.146980 1.096804 2.775171 8.496012 9.190215 9.497426 9.870727 9.375721 10.256693 10.424796 9.618638 3.558493 5.884952 6.635176 5.471109 5.325869 5.332925 5.670920 6.678205 4.116659 1.767775 1.756663 0.000000 7.431308 6.877850 5.834882 4.538067 5.597145 6.988824 6.119029 3.207390 6.572946 2.155970 2.793293 1.097091 8.656528 9.700862 9.235250 10.241382 10.243949 11.401745 9.878497 11.142913 4.772310 5.569781 7.928331 7.083119 7.096747 6.151815 5.606163 7.171900 3.411869 3.806439 2.604438 3.123288 0.000000 6.974186 6.796837 5.061886 4.092257 4.990349 6.378290 4.945377 2.612968 6.234058 2.171237 3.483824 1.092804 8.347756 9.277080 8.894450 9.567444 9.965457 11.064113 9.521278 10.828881 4.695931 4.757197 7.196901 6.734197 6.469088 4.962361 4.261915 5.948466 2.300535 4.338467 3.793125 3.781666 1.774198 0.000000 7.945623 7.282321 5.574613 4.540294 5.804614 6.614264 5.606310 3.206017 6.973315 2.156555 2.794779 1.097068 9.257663 10.090969 9.995825 10.506818 10.587590 11.585393 10.743077 11.138353 4.838762 5.868825 7.568464 6.873041 6.465983 5.337093 5.203660 6.682080 3.408103 3.799585 3.147267 2.589051 1.757484 1.774392 0.000000 2.087163 2.373270 5.095144 5.036602 3.965661 5.147692 6.280742 6.173961 2.531563 7.063737 7.230371 8.309662 1.091141 2.153940 2.091413 3.484658 2.530053 4.025140 3.190168 4.761453 4.864794 4.350928 5.112522 4.594694 6.199157 7.187992 6.530724 6.320136 6.506212 6.532336 7.413152 8.212859 8.508143 8.422128 9.196941 0.000000 3.470026 5.124029 6.108834 6.867010 5.403513 6.091739 6.573086 7.970143 4.580838 9.205087 9.791582 10.319032 2.874110 2.154516 2.799597 1.095520 3.228916 3.863190 3.259050 5.021829 7.164769 5.341126 5.392539 6.113916 7.092121 7.555072 6.826602 5.988367 7.880062 9.181238 10.253449 10.664741 10.783127 10.091876 11.156483 3.848008 0.000000 3.951280 4.979253 5.709195 6.704773 5.416555 5.289550 6.192142 7.970190 4.642639 9.194566 9.648653 10.428261 3.502558 2.167583 4.070885 1.089522 2.714894 2.760213 4.817742 3.644408 6.904558 5.617338 4.415809 5.323780 6.168659 7.023056 6.709754 5.510247 8.004933 8.927256 10.238257 10.407851 11.006092 10.293285 11.144116 4.307971 1.769442 0.000000 2.639371 4.178233 4.475031 5.411640 3.996975 4.489361 4.853985 6.530554 3.468602 7.806998 8.445044 8.936610 2.773026 2.146345 3.303654 1.094733 3.266197 3.942903 4.097484 4.613924 5.807200 3.995473 3.769819 4.692560 5.460158 5.811777 5.191614 4.246465 6.437356 7.858307 9.027908 9.243658 9.512229 8.710731 9.698905 3.772711 1.759425 1.766872 0.000000 3.607236 3.097804 5.733511 5.992281 5.107411 5.178869 6.964982 7.362432 3.703017 8.229771 8.163069 9.628320 2.585051 2.079659 3.707037 3.494817 1.089105 2.190642 4.755064 2.878760 5.622363 5.750194 4.939860 4.466312 6.099486 7.719683 7.511942 6.849947 7.832610 7.265947 8.471549 9.003320 9.938198 9.848205 10.376453 2.182425 4.117719 3.789592 4.122379 0.000000 5.555030 5.319686 7.354007 7.960680 7.040782 6.487651 8.373246 9.400555 5.794961 10.343337 10.279713 11.770656 4.500448 3.279731 5.334247 3.979111 2.121905 1.096927 6.173509 2.158322 7.646127 7.645813 5.922338 5.922207 7.253272 9.046244 9.061382 7.995999 9.814959 9.328906 10.700094 11.017637 12.187091 11.950401 12.446165 4.463928 4.503199 3.613821 4.879928 2.470072 0.000000 5.028236 5.265016 6.618883 7.494654 6.435693 5.808724 7.386092 8.906345 5.408229 9.992830 10.148839 11.364047 4.233217 2.733118 5.038361 2.774185 2.155688 1.092228 5.874089 2.166107 7.400510 6.914619 5.020826 5.525889 6.581507 8.081094 8.072169 6.829680 9.167630 9.270847 10.696975 10.863965 11.896640 11.410127 12.026095 4.601716 3.398318 2.075069 3.608429 3.087784 1.755850 0.000000 4.392914 6.211759 7.851158 7.905157 6.515714 8.369636 8.454768 8.594078 5.655748 9.601977 10.237497 10.432697 3.729473 4.540322 2.268932 4.672531 5.530817 6.729504 1.066559 7.990910 8.182346 6.143851 8.097924 8.211870 9.458222 9.540235 8.279901 8.257035 8.422823 9.851222 10.316478 11.288267 10.527944 10.161475 11.467986 4.211596 3.942051 5.617526 4.944066 5.736330 7.009486 6.712352 0.000000 4.875975 4.231263 5.097802 6.009302 5.373886 3.899831 5.987555 7.472724 4.602603 8.431248 8.409446 9.870704 4.639409 3.480394 5.920428 3.846153 2.796030 2.181303 7.018481 1.094214 5.767970 6.136477 3.241228 3.533766 4.452388 6.440275 6.879717 5.609379 7.912912 7.467633 9.075883 8.965563 10.488145 10.057328 10.372260 4.793923 4.871081 3.393554 4.103513 3.285811 3.073689 2.521452 8.019370 0.000000 6.328972 5.656536 6.857296 7.701076 7.079054 5.615702 7.749360 9.175589 6.169129 10.076316 9.929188 11.541247 5.775673 4.481303 6.925179 4.868387 3.461940 2.182345 7.932156 1.094275 7.359210 7.837457 4.982531 5.159173 6.065173 8.163322 8.648831 7.334048 9.656406 8.932679 10.538746 10.462137 12.117797 11.775786 12.030039 5.815840 5.722971 4.212097 5.403649 3.855888 2.487438 2.508049 8.868496 1.772945 0.000000 5.399045 4.274338 6.008502 6.562782 6.067716 4.843872 7.161025 8.036544 5.030554 8.823583 8.545301 10.316138 4.865439 3.911963 6.156675 4.784197 2.756707 2.185943 7.254411 1.094578 6.059081 6.933279 4.508760 4.111929 5.389306 7.608931 8.006708 6.977341 8.637214 7.517781 9.055766 9.131300 10.794384 10.647361 10.837694 4.638148 5.692602 4.504631 5.251510 2.691195 2.525259 3.081275 8.253851 1.767784 1.770537 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9903,1.3403,.1826;-.2775,-.1402,-1.3729;1.565,-.9656,1.0883;2.3712,-.2918,.0007;1.105,.3876,.5228;.8018,-2.2268,.7328;2.0589,-.9502,2.5224;3.6877,.3428,.2376;-.0878,.4738,-.3407;4.7731,.2607,-.5484;4.8502,-.5185,-1.8353;6.05,.9729,-.1793;-2.2962,1.4354,-.4882;-3.213,.3354,.021;-2.7943,2.7813,-.2146;-3.5108,.3705,1.4955;-3.6483,-.5784,-.8549;-4.5172,-1.7721,-.5851;-3.2378,3.8784,-.0014;-3.7274,-3.0851,-.7202;2.2294,-.7414,-.9752;1.2299,1.2291,1.1934;-.0858,-2.3322,1.3661;.4793,-2.2405,-.3085;1.4401,-3.1001,.9028;2.7784,-1.7607,2.6813;2.5442,-.0111,2.7929;1.2214,-1.1057,3.2102;3.768,.9377,1.1441;3.929,-1.0448,-2.0865;5.0987,.1484,-2.6699;5.6567,-1.2597,-1.7801;6.3436,1.6769,-.9679;5.9576,1.5281,.7574;6.8772,.2598,-.0758;-2.1364,1.3231,-1.5617;-4.0812,1.2681,1.7583;-4.0773,-.5001,1.8247;-2.58,.4052,2.0707;-3.3127,-.4862,-1.8869;-5.3388,-1.7767,-1.3119;-4.9753,-1.7181,.4049;-3.6271,4.8538,.1845;-2.9239,-3.133,.021;-4.3812,-3.9501,-.5725;-3.2719,-3.1714,-1.7118; 0.5100475 0.1595783 0.1418107 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= 596 RedAO= T EigKep= 1.86D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.28D-07 NBFU= 595 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= 611 610 610 611 611 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212873589273 -852.212873589 1 8.482678454075e+02 -5.054178732581e+03 1.817447865083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. PT790.400S 2024-10-10T03:46:22.000 -19.17353 -19.11770 -10.30969 -10.26076 -10.19805 -10.18611 -10.18538 -10.18364 -10.18243 -10.17675 -10.17521 -10.17057 -10.16594 -10.16075 -10.15936 -10.15751 -10.15593 -10.15573 -10.15488 -10.15460 -1.11175 -1.02762 -0.88368 -0.83687 -0.80587 -0.79001 -0.75376 -0.73989 -0.72233 -0.69596 -0.68863 -0.68645 -0.68393 -0.64305 -0.61418 -0.56912 -0.55102 -0.54257 -0.53601 -0.52896 -0.49848 -0.49701 -0.49478 -0.47209 -0.46643 -0.45367 -0.44521 -0.43549 -0.42970 -0.42513 -0.41978 -0.40926 -0.40768 -0.39695 -0.39065 -0.38297 -0.37890 -0.37879 -0.37755 -0.37285 -0.36896 -0.36613 -0.36245 -0.35132 -0.34620 -0.33441 -0.32847 -0.31876 -0.31707 -0.30407 -0.29258 -0.28331 -0.27972 -0.25024 -0.22656 -0.01525 -0.01240 0.00283 0.01242 0.01321 0.01555 0.01890 0.02325 0.02680 0.03198 0.03497 0.03796 0.04148 0.04404 0.04664 0.05038 0.05378 0.05725 0.05816 0.06161 0.06560 0.06864 0.07110 0.07628 0.08185 0.08275 0.08643 0.08700 0.09028 0.09399 0.09628 0.10143 0.10388 0.10913 0.11464 0.11476 0.11913 0.12181 0.12476 0.12710 0.13190 0.13277 0.13710 0.13962 0.14133 0.14365 0.14867 0.15231 0.15402 0.15708 0.16179 0.16267 0.16592 0.16878 0.17313 0.17364 0.17963 0.18217 0.18858 0.18992 0.19354 0.19562 0.19735 0.19945 0.20179 0.20404 0.20621 0.21124 0.21418 0.21700 0.21992 0.22248 0.22612 0.22844 0.23109 0.23306 0.23735 0.23840 0.24128 0.24272 0.24547 0.24725 0.24960 0.25246 0.25666 0.25826 0.26167 0.26546 0.26751 0.26924 0.27124 0.27664 0.27804 0.28494 0.28572 0.28740 0.29061 0.29539 0.29627 0.30026 0.30036 0.30726 0.31392 0.31474 0.31918 0.32054 0.32608 0.33356 0.34130 0.34493 0.35156 0.35409 0.35681 0.36370 0.37000 0.37031 0.37712 0.37869 0.39181 0.39802 0.40537 0.41424 0.41947 0.42529 0.42972 0.43190 0.43486 0.44481 0.45362 0.45828 0.46202 0.46689 0.48090 0.48741 0.49008 0.49693 0.50624 0.51243 0.51978 0.52344 0.52712 0.53606 0.54317 0.54571 0.56279 0.56415 0.57528 0.57927 0.58266 0.59613 0.59781 0.60989 0.61260 0.61585 0.62199 0.62499 0.62976 0.63335 0.63859 0.64485 0.64995 0.65505 0.65736 0.66348 0.66429 0.67040 0.67578 0.67847 0.68226 0.68471 0.69242 0.69569 0.69779 0.70056 0.70176 0.70676 0.70801 0.71174 0.71829 0.72024 0.72317 0.72926 0.73167 0.73784 0.73977 0.74083 0.74639 0.74952 0.75424 0.76201 0.76578 0.77418 0.77680 0.77828 0.78214 0.79648 0.79887 0.80608 0.80878 0.81300 0.81970 0.82956 0.84332 0.85632 0.86151 0.87937 0.88724 0.89155 0.90757 0.91171 0.92070 0.93701 0.94005 0.95064 0.96543 0.98545 0.99333 1.00481 1.00625 1.01192 1.01562 1.03480 1.04840 1.05330 1.07963 1.08447 1.09172 1.10348 1.11130 1.13002 1.14085 1.15100 1.15576 1.17729 1.18092 1.19903 1.20311 1.22993 1.23252 1.24033 1.25992 1.27511 1.27805 1.29868 1.30434 1.32179 1.32761 1.33468 1.34345 1.35371 1.37077 1.38129 1.39379 1.40307 1.41454 1.42141 1.43196 1.43994 1.45448 1.45957 1.46260 1.47280 1.47383 1.47547 1.48251 1.48680 1.50015 1.50436 1.51005 1.51278 1.52303 1.53146 1.53884 1.54640 1.55541 1.56392 1.56880 1.57699 1.58218 1.58454 1.59006 1.59653 1.60097 1.60465 1.60904 1.61693 1.62202 1.62527 1.63701 1.64175 1.65302 1.65750 1.66003 1.67968 1.68275 1.69533 1.70002 1.70492 1.71142 1.71940 1.72048 1.72761 1.73476 1.73936 1.75054 1.75582 1.76211 1.77061 1.77704 1.77903 1.78576 1.79279 1.80291 1.81558 1.81930 1.82411 1.83505 1.85190 1.85648 1.86513 1.87066 1.88967 1.89771 1.90522 1.91092 1.92479 1.93128 1.95203 1.96248 1.97316 1.98018 1.98330 2.00808 2.01550 2.02660 2.04234 2.04615 2.05609 2.06661 2.07365 2.07512 2.09938 2.11165 2.11806 2.12503 2.13366 2.13755 2.14493 2.14798 2.16670 2.17815 2.18177 2.18801 2.21073 2.22396 2.23989 2.25030 2.26814 2.28843 2.31751 2.32633 2.34811 2.35232 2.36524 2.37318 2.39562 2.40832 2.42661 2.44117 2.44760 2.45133 2.46676 2.46888 2.47207 2.48264 2.48544 2.49163 2.51126 2.51613 2.52227 2.53066 2.53648 2.54198 2.55048 2.55258 2.55720 2.55954 2.56957 2.57301 2.58388 2.59201 2.59962 2.61348 2.61762 2.62439 2.63237 2.63844 2.64053 2.65267 2.66388 2.66965 2.67634 2.68446 2.69114 2.69999 2.70654 2.71084 2.72284 2.73168 2.74988 2.75077 2.75736 2.76492 2.77447 2.77925 2.80137 2.81167 2.82388 2.83985 2.85313 2.86135 2.87055 2.87718 2.88987 2.89755 2.90752 2.92079 2.93509 2.95181 2.96609 2.97880 2.98410 2.99691 2.99913 3.00953 3.03216 3.05164 3.05808 3.06875 3.07800 3.09000 3.09610 3.10948 3.13218 3.14028 3.14354 3.16960 3.19561 3.21230 3.22267 3.24435 3.27808 3.30825 3.31375 3.33872 3.36011 3.37869 3.41390 3.43570 3.46614 3.58428 3.59900 3.63927 3.66191 3.68313 3.70326 3.71333 3.76822 3.80340 3.81418 3.81663 3.81751 3.82607 3.82846 3.83453 3.84047 3.84420 3.85426 3.85709 3.89656 3.92342 4.03952 4.08693 4.09869 4.15439 4.19353 4.22984 4.27866 4.29103 4.31770 4.40537 4.45474 4.56618 4.59911 5.12792 5.13197 5.29719 5.38462 5.65721 5.90684 23.55700 23.69669 23.71935 23.80774 23.84136 23.87772 23.89555 23.90166 23.93964 23.97794 23.98082 23.99320 23.99568 24.00180 24.01589 24.25080 24.26783 25.13442 49.93617 50.02569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.101422 -0.315113 0.241059 0.634881 -0.092386 -0.587445 -0.582595 -0.151541 -0.580440 0.144978 -0.769631 -0.639688 -0.342862 0.927207 0.232511 -0.740561 -0.313370 -0.425740 -0.408811 -0.524958 0.166918 0.185958 0.154663 0.159249 0.160523 0.159137 0.147579 0.161570 0.130177 0.149201 0.160871 0.160989 0.156076 0.148093 0.157777 0.216371 0.174149 0.153425 0.172362 0.153546 0.158622 0.151974 0.201693 0.148896 0.151322 0.151943 -0.00000 0.2180 -0.6946 2.0671 2.1916 -107.8025 -118.1688 -123.3691 0.2575 -1.0408 0.3052 8.6443 -1.7220 -6.9223 0.2575 -1.0408 0.3052 15.5036 38.5781 1.2702 -35.1250 0.3289 -9.1983 3.2762 -2.8586 6.1528 -1.9153 -7974.3942 -1852.0649 -1033.7016 46.8225 -99.8750 -209.7884 34.9801 5.3619 0.9748 -1568.0061 -1511.0981 -536.5526 42.5410 -18.0180 27.9995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Empenthrin_EZCONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2128736 RMSD=4.868e-09 Dipole=0.1074757,0.3956335,-0.7585276 Quadrupole=6.3578942,-1.3764961,-4.9813981,-0.8454078,0.7030135,0.7921792 PG=C01 [X(C18H26O2)] 0 -1.0404177983 -1.1680200245 -0.4043943796 0 -0.233257239 -0.013258095 1.3660792968 0 1.6710121415 1.0740103919 -0.9414795873 0 2.4247904678 0.1783260423 0.0157695956 0 1.1167834034 -0.3184952397 -0.6005002453 0 0.9950209404 2.3097176923 -0.3796182899 0 2.1681363149 1.2587326916 -2.3626185513 0 3.6953118288 -0.4978890117 -0.3311821168 0 -0.0823359077 -0.4623697476 0.2463206373 0 4.7808374094 -0.6195529911 0.4495676639 0 4.9064637138 -0.067703076 1.8456533662 0 6.007096569 -1.3479147248 -0.0400456143 0 -2.3522849738 -1.2815546358 0.2516697782 0 -3.1892252805 -0.0529854689 -0.0646545722 0 -2.9408141772 -2.5274831772 -0.2337235719 0 -3.4831739595 0.1732155438 -1.5229182401 0 -3.5639639283 0.7334765909 0.9516113386 0 -4.3476113949 2.01179946 0.8863034384 0 -3.4579203343 -3.5421752776 -0.6193670427 0 -3.4698571926 3.2280233327 1.2275717026 0 2.3105584701 0.4714900313 1.0529435978 0 1.1859961194 -1.0459865179 -1.4000939793 0 0.1192370763 2.5775332102 -0.9806571493 0 0.6703437877 2.1755346212 0.6523373766 0 1.6926232819 3.1532349388 -0.4099089222 0 2.9422718552 2.0330728209 -2.3927854074 0 2.588657255 0.345314899 -2.7860957052 0 1.3459557562 1.5812814335 -3.0096085536 0 3.7379354424 -0.9412176671 -1.3229751204 0 4.0227766324 0.472487552 2.1860407933 0 5.1053337109 -0.8771108061 2.558621238 0 5.7623275648 0.6155647784 1.905824205 0 6.2485716581 -2.1894359941 0.6211209123 0 5.8802381365 -1.7353406252 -1.0539631032 0 6.8818271238 -0.6858392834 -0.0322811113 0 -2.1891871817 -1.3568700111 1.3279201442 0 -4.112934834 -0.6284136889 -1.9241119504 0 -3.9871291791 1.1224847194 -1.701736171 0 -2.5548041656 0.168949038 -2.1030488503 0 -3.2393778798 0.4515212076 1.9522589553 0 -5.1696843532 1.9542579443 1.6102748319 0 -4.8046078275 2.1514423207 -0.0958456704 0 -3.9127789887 -4.4451974933 -0.9587814832 0 -2.662155892 3.3409324848 0.4980691684 0 -4.0619346285 4.1482850651 1.22754592 0 -3.0132726469 3.1201499548 2.2165083162 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0404,-1.168,-.4044;-.2333,-.0133,1.3661;1.671,1.074,-.9415;2.4248,.1783,.0158;1.1168,-.3185,-.6005;.995,2.3097,-.3796;2.1681,1.2587,-2.3626;3.6953,-.4979,-.3312;-.0823,-.4624,.2463;4.7808,-.6196,.4496;4.9065,-.0677,1.8457;6.0071,-1.3479,-.04;-2.3523,-1.2816,.2517;-3.1892,-.053,-.0647;-2.9408,-2.5275,-.2337;-3.4832,.1732,-1.5229;-3.564,.7335,.9516;-4.3476,2.0118,.8863;-3.4579,-3.5422,-.6194;-3.4699,3.228,1.2276;2.3106,.4715,1.0529;1.186,-1.046,-1.4001;.1192,2.5775,-.9807;.6703,2.1755,.6523;1.6926,3.1532,-.4099;2.9423,2.0331,-2.3928;2.5887,.3453,-2.7861;1.346,1.5813,-3.0096;3.7379,-.9412,-1.323;4.0228,.4725,2.186;5.1053,-.8771,2.5586;5.7623,.6156,1.9058;6.2486,-2.1894,.6211;5.8802,-1.7353,-1.054;6.8818,-.6858,-.0323;-2.1892,-1.3569,1.3279;-4.1129,-.6284,-1.9241;-3.9871,1.1225,-1.7017;-2.5548,.1689,-2.103;-3.2394,.4515,1.9523;-5.1697,1.9543,1.6103;-4.8046,2.1514,-.0958;-3.9128,-4.4452,-.9588;-2.6622,3.3409,.4981;-4.0619,4.1483,1.2275;-3.0133,3.1202,2.2165; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Empenthrin_EZ CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 616 A 596 A 596 928 616 75 75 1536.2924490686 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439944618 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.262645 0.000000 3.559075 3.183272 0.000000 3.741237 2.987517 1.512203 0.000000 2.326729 2.404832 1.537045 1.528889 0.000000 4.029675 3.154734 1.516451 2.596806 2.640288 0.000000 4.474214 4.613875 1.516869 2.624858 2.588059 2.532402 0.000000 4.783468 4.306880 2.634601 1.480495 2.598754 3.895712 3.089453 0.000000 1.356205 1.215869 2.616403 2.597947 1.475023 3.039238 3.851413 3.821700 0.000000 5.909068 5.133102 3.804495 2.525025 3.823424 4.858043 4.273471 1.342661 4.869956 0.000000 6.452814 5.162333 4.420381 3.093171 4.517548 5.089533 5.193017 2.527956 5.253737 1.506445 0.000000 7.059219 6.534563 5.047765 3.894283 5.028815 6.214056 5.189082 2.480253 6.160145 1.507960 2.531046 0.000000 1.471158 2.709384 4.812402 5.000735 3.699745 4.949770 5.807045 6.125951 2.413247 7.166509 7.530183 8.364733 0.000000 2.444606 3.284254 5.065654 5.619355 4.347337 4.815546 5.975162 6.904044 3.149137 8.006705 8.318033 9.287076 1.519840 0.000000 2.342813 4.026358 5.894117 6.014430 4.634463 6.237836 6.705893 6.940239 3.558937 7.983169 8.482576 9.027403 1.460928 2.492676 0.000000 3.002843 4.352360 5.264517 6.105050 4.717228 5.091759 5.815561 7.307618 3.885856 8.533057 9.043856 9.725121 2.558208 1.504695 3.041373 0.000000 3.438419 3.438459 5.577162 6.086803 5.042330 5.004103 6.642062 7.473882 3.748229 8.468674 8.555077 9.844835 2.453250 1.338562 3.525222 2.538448 0.000000 4.765992 4.610743 6.359565 7.069999 6.123763 5.498639 7.319670 8.512897 4.972290 9.510170 9.533236 10.925465 3.902598 2.551375 4.882482 3.151506 1.500826 0.000000 3.395165 5.176264 6.907885 6.989407 5.596462 7.357365 7.598694 7.779425 4.650719 8.806899 9.386757 9.733290 2.662995 3.543212 1.202381 3.823764 4.556360 5.822820 0.000000 5.281163 4.582649 5.981061 6.746554 6.079220 4.833372 6.968109 8.225070 5.104621 9.136908 9.022560 10.599939 4.747383 3.537460 5.961638 4.110623 2.511528 1.538219 7.017615 0.000000 4.005105 2.608454 2.179398 1.083847 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5.482929 5.329214 2.154574 3.083668 3.474848 2.814456 1.095353 3.350081 4.726560 4.300665 5.122077 5.134161 6.783232 6.882375 7.750543 6.745524 7.430010 7.993452 8.671267 7.459912 3.835447 3.681107 3.203134 3.801937 2.597727 0.000000 4.597050 5.033124 2.185333 2.811616 2.717330 3.491373 1.091102 2.821751 4.120935 4.025685 5.195759 4.700377 6.023922 6.399126 6.733693 6.204222 7.209429 8.023435 7.507889 7.818256 3.851166 2.413334 3.786878 4.341941 3.785968 1.768690 0.000000 4.476670 4.917633 2.154099 3.505008 3.076601 2.751477 1.094813 4.125093 4.100927 5.348643 6.242590 6.254976 5.701645 5.649022 6.554684 5.245321 6.365324 6.912321 7.418914 6.622500 4.320466 3.085233 2.571770 3.770867 3.057720 1.769975 1.766884 0.000000 4.871128 4.884925 2.911847 2.184025 2.789299 4.356843 2.895671 1.087203 4.157699 2.081591 3.488365 2.638258 6.299692 7.096329 6.950425 7.309334 7.829181 8.886917 7.683774 8.708624 3.110971 2.555253 5.059028 4.798554 4.667069 3.259445 2.262019 3.863845 0.000000 5.919253 4.361434 3.959042 2.711119 4.103080 4.373251 4.974754 2.717586 4.635561 2.186904 1.090217 3.493830 6.889112 7.573290 7.959063 8.377663 7.690940 8.609425 8.941401 8.040597 2.053193 4.818034 5.449478 4.060963 4.399429 4.956669 5.176390 5.948913 3.793796 0.000000 6.828935 5.537955 5.277513 3.842571 5.118655 5.973592 6.116172 3.237736 5.694792 2.149358 1.096820 2.790681 7.816756 8.738448 8.675334 9.566850 8.962879 10.025000 9.514804 9.599881 3.449139 5.573253 7.022978 5.711541 6.058255 6.137136 6.032743 7.154146 4.115905 1.769791 0.000000 7.402407 6.052585 5.005614 3.860394 5.360523 5.551632 5.617070 3.242920 6.170574 2.146980 1.096804 2.775171 8.496012 9.190215 9.497426 9.870727 9.375721 10.256693 10.424796 9.618638 3.558493 5.884952 6.635176 5.471109 5.325869 5.332925 5.670920 6.678205 4.116659 1.767775 1.756663 0.000000 7.431308 6.877850 5.834882 4.538067 5.597145 6.988824 6.119029 3.207390 6.572946 2.155970 2.793293 1.097091 8.656528 9.700862 9.235250 10.241382 10.243949 11.401745 9.878497 11.142913 4.772310 5.569781 7.928331 7.083119 7.096747 6.151815 5.606163 7.171900 3.411869 3.806439 2.604438 3.123288 0.000000 6.974186 6.796837 5.061886 4.092257 4.990349 6.378290 4.945377 2.612968 6.234058 2.171237 3.483824 1.092804 8.347756 9.277080 8.894450 9.567444 9.965457 11.064113 9.521278 10.828881 4.695931 4.757197 7.196901 6.734197 6.469088 4.962361 4.261915 5.948466 2.300535 4.338467 3.793125 3.781666 1.774198 0.000000 7.945623 7.282321 5.574613 4.540294 5.804614 6.614264 5.606310 3.206017 6.973315 2.156555 2.794779 1.097068 9.257663 10.090969 9.995825 10.506818 10.587590 11.585393 10.743077 11.138353 4.838762 5.868825 7.568464 6.873041 6.465983 5.337093 5.203660 6.682080 3.408103 3.799585 3.147267 2.589051 1.757484 1.774392 0.000000 2.087163 2.373270 5.095144 5.036602 3.965661 5.147692 6.280742 6.173961 2.531563 7.063737 7.230371 8.309662 1.091141 2.153940 2.091413 3.484658 2.530053 4.025140 3.190168 4.761453 4.864794 4.350928 5.112522 4.594694 6.199157 7.187992 6.530724 6.320136 6.506212 6.532336 7.413152 8.212859 8.508143 8.422128 9.196941 0.000000 3.470026 5.124029 6.108834 6.867010 5.403513 6.091739 6.573086 7.970143 4.580838 9.205087 9.791582 10.319032 2.874110 2.154516 2.799597 1.095520 3.228916 3.863190 3.259050 5.021829 7.164769 5.341126 5.392539 6.113916 7.092121 7.555072 6.826602 5.988367 7.880062 9.181238 10.253449 10.664741 10.783127 10.091876 11.156483 3.848008 0.000000 3.951280 4.979253 5.709195 6.704773 5.416555 5.289550 6.192142 7.970190 4.642639 9.194566 9.648653 10.428261 3.502558 2.167583 4.070885 1.089522 2.714894 2.760213 4.817742 3.644408 6.904558 5.617338 4.415809 5.323780 6.168659 7.023056 6.709754 5.510247 8.004933 8.927256 10.238257 10.407851 11.006092 10.293285 11.144116 4.307971 1.769442 0.000000 2.639371 4.178233 4.475031 5.411640 3.996975 4.489361 4.853985 6.530554 3.468602 7.806998 8.445044 8.936610 2.773026 2.146345 3.303654 1.094733 3.266197 3.942903 4.097484 4.613924 5.807200 3.995473 3.769819 4.692560 5.460158 5.811777 5.191614 4.246465 6.437356 7.858307 9.027908 9.243658 9.512229 8.710731 9.698905 3.772711 1.759425 1.766872 0.000000 3.607236 3.097804 5.733511 5.992281 5.107411 5.178869 6.964982 7.362432 3.703017 8.229771 8.163069 9.628320 2.585051 2.079659 3.707037 3.494817 1.089105 2.190642 4.755064 2.878760 5.622363 5.750194 4.939860 4.466312 6.099486 7.719683 7.511942 6.849947 7.832610 7.265947 8.471549 9.003320 9.938198 9.848205 10.376453 2.182425 4.117719 3.789592 4.122379 0.000000 5.555030 5.319686 7.354007 7.960680 7.040782 6.487651 8.373246 9.400555 5.794961 10.343337 10.279713 11.770656 4.500448 3.279731 5.334247 3.979111 2.121905 1.096927 6.173509 2.158322 7.646127 7.645813 5.922338 5.922207 7.253272 9.046244 9.061382 7.995999 9.814959 9.328906 10.700094 11.017637 12.187091 11.950401 12.446165 4.463928 4.503199 3.613821 4.879928 2.470072 0.000000 5.028236 5.265016 6.618883 7.494654 6.435693 5.808724 7.386092 8.906345 5.408229 9.992830 10.148839 11.364047 4.233217 2.733118 5.038361 2.774185 2.155688 1.092228 5.874089 2.166107 7.400510 6.914619 5.020826 5.525889 6.581507 8.081094 8.072169 6.829680 9.167630 9.270847 10.696975 10.863965 11.896640 11.410127 12.026095 4.601716 3.398318 2.075069 3.608429 3.087784 1.755850 0.000000 4.392914 6.211759 7.851158 7.905157 6.515714 8.369636 8.454768 8.594078 5.655748 9.601977 10.237497 10.432697 3.729473 4.540322 2.268932 4.672531 5.530817 6.729504 1.066559 7.990910 8.182346 6.143851 8.097924 8.211870 9.458222 9.540235 8.279901 8.257035 8.422823 9.851222 10.316478 11.288267 10.527944 10.161475 11.467986 4.211596 3.942051 5.617526 4.944066 5.736330 7.009486 6.712352 0.000000 4.875975 4.231263 5.097802 6.009302 5.373886 3.899831 5.987555 7.472724 4.602603 8.431248 8.409446 9.870704 4.639409 3.480394 5.920428 3.846153 2.796030 2.181303 7.018481 1.094214 5.767970 6.136477 3.241228 3.533766 4.452388 6.440275 6.879717 5.609379 7.912912 7.467633 9.075883 8.965563 10.488145 10.057328 10.372260 4.793923 4.871081 3.393554 4.103513 3.285811 3.073689 2.521452 8.019370 0.000000 6.328972 5.656536 6.857296 7.701076 7.079054 5.615702 7.749360 9.175589 6.169129 10.076316 9.929188 11.541247 5.775673 4.481303 6.925179 4.868387 3.461940 2.182345 7.932156 1.094275 7.359210 7.837457 4.982531 5.159173 6.065173 8.163322 8.648831 7.334048 9.656406 8.932679 10.538746 10.462137 12.117797 11.775786 12.030039 5.815840 5.722971 4.212097 5.403649 3.855888 2.487438 2.508049 8.868496 1.772945 0.000000 5.399045 4.274338 6.008502 6.562782 6.067716 4.843872 7.161025 8.036544 5.030554 8.823583 8.545301 10.316138 4.865439 3.911963 6.156675 4.784197 2.756707 2.185943 7.254411 1.094578 6.059081 6.933279 4.508760 4.111929 5.389306 7.608931 8.006708 6.977341 8.637214 7.517781 9.055766 9.131300 10.794384 10.647361 10.837694 4.638148 5.692602 4.504631 5.251510 2.691195 2.525259 3.081275 8.253851 1.767784 1.770537 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9903,1.3403,.1826;-.2775,-.1402,-1.3729;1.565,-.9656,1.0883;2.3712,-.2918,.0007;1.105,.3876,.5228;.8018,-2.2268,.7328;2.0589,-.9502,2.5224;3.6877,.3428,.2376;-.0878,.4738,-.3407;4.7731,.2607,-.5484;4.8502,-.5185,-1.8353;6.05,.9729,-.1793;-2.2962,1.4354,-.4882;-3.213,.3354,.021;-2.7943,2.7813,-.2146;-3.5108,.3705,1.4955;-3.6483,-.5784,-.8549;-4.5172,-1.7721,-.5851;-3.2378,3.8784,-.0014;-3.7274,-3.0851,-.7202;2.2294,-.7414,-.9752;1.2299,1.2291,1.1934;-.0858,-2.3322,1.3661;.4793,-2.2405,-.3085;1.4401,-3.1001,.9028;2.7784,-1.7607,2.6813;2.5442,-.0111,2.7929;1.2214,-1.1057,3.2102;3.768,.9377,1.1441;3.929,-1.0448,-2.0865;5.0987,.1484,-2.6699;5.6567,-1.2597,-1.7801;6.3436,1.6769,-.9679;5.9576,1.5281,.7574;6.8772,.2598,-.0758;-2.1364,1.3231,-1.5617;-4.0812,1.2681,1.7583;-4.0773,-.5001,1.8247;-2.58,.4052,2.0707;-3.3127,-.4862,-1.8869;-5.3388,-1.7767,-1.3119;-4.9753,-1.7181,.4049;-3.6271,4.8538,.1845;-2.9239,-3.133,.021;-4.3812,-3.9501,-.5725;-3.2719,-3.1714,-1.7118; 0.5100475 0.1595783 0.1418107 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= 596 RedAO= T EigKep= 1.86D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.28D-07 NBFU= 595 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= 611 610 610 611 611 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212873589275 -852.212873589310 -0.000000000035 -852.212873589 2 8.482678460327e+02 -5.054178728419e+03 1.817447860296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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 5.0641 244.83 0.1424 0.000 75 76 0.52903 75 77 0.45362 -852.026769600 2 Singlet-A 5.3675 230.99 0.0247 0.000 75 76 -0.46063 75 77 0.53376 3 Singlet-A 5.5748 222.40 0.0044 0.000 74 76 -0.23137 74 77 -0.16660 75 78 0.50824 75 79 0.35060 4 Singlet-A 5.5852 221.99 0.0431 0.000 72 76 0.11949 72 77 0.10266 73 76 -0.10605 73 77 -0.11349 74 76 0.44277 74 77 0.32821 75 78 0.26368 75 79 0.17233 5 Singlet-A 5.8620 211.50 0.2216 0.000 70 77 0.11272 71 76 -0.12932 72 77 -0.16529 73 76 0.16978 73 77 0.18127 74 76 0.46787 74 77 -0.31521 6 Singlet-A 5.9097 209.80 0.0766 0.000 75 78 -0.38906 75 79 0.54572 75 83 0.10335 75 84 0.13697 7 Singlet-A 5.9299 209.08 0.1119 0.000 70 76 0.12502 70 77 0.13127 71 76 -0.10490 71 77 -0.16949 72 76 -0.29392 72 77 -0.15446 73 76 0.18823 73 77 0.16973 74 77 0.46420 8 Singlet-A 6.0480 205.00 0.2071 0.000 75 80 0.25931 75 81 0.57562 75 84 -0.17388 9 Singlet-A 6.0733 204.15 0.0216 0.000 75 80 0.47802 75 81 -0.14844 75 82 -0.17135 75 83 -0.39230 75 84 0.10201 75 85 -0.17884 10 Singlet-A 6.1033 203.14 0.0176 0.000 70 76 0.10223 71 76 -0.21065 71 77 0.12610 72 76 0.43601 72 77 -0.37832 72 81 0.10988 74 77 0.11619 PT31818.300S 2024-10-10T05:58:43.000 -19.17353 -19.11770 -10.30969 -10.26076 -10.19805 -10.18611 -10.18538 -10.18364 -10.18243 -10.17675 -10.17521 -10.17057 -10.16594 -10.16075 -10.15936 -10.15751 -10.15593 -10.15573 -10.15488 -10.15460 -1.11175 -1.02762 -0.88368 -0.83687 -0.80587 -0.79001 -0.75376 -0.73989 -0.72233 -0.69596 -0.68863 -0.68645 -0.68393 -0.64305 -0.61418 -0.56912 -0.55102 -0.54257 -0.53601 -0.52896 -0.49848 -0.49701 -0.49478 -0.47209 -0.46643 -0.45367 -0.44521 -0.43549 -0.42970 -0.42513 -0.41978 -0.40926 -0.40768 -0.39695 -0.39065 -0.38297 -0.37890 -0.37879 -0.37755 -0.37285 -0.36896 -0.36613 -0.36245 -0.35132 -0.34620 -0.33441 -0.32847 -0.31876 -0.31707 -0.30407 -0.29258 -0.28331 -0.27972 -0.25024 -0.22656 -0.01525 -0.01240 0.00283 0.01242 0.01321 0.01555 0.01890 0.02325 0.02680 0.03198 0.03497 0.03796 0.04148 0.04404 0.04664 0.05038 0.05378 0.05725 0.05816 0.06161 0.06560 0.06864 0.07110 0.07628 0.08185 0.08275 0.08643 0.08700 0.09028 0.09399 0.09628 0.10143 0.10388 0.10913 0.11464 0.11476 0.11913 0.12181 0.12476 0.12710 0.13190 0.13277 0.13710 0.13962 0.14133 0.14365 0.14867 0.15231 0.15402 0.15708 0.16179 0.16267 0.16592 0.16878 0.17313 0.17364 0.17963 0.18217 0.18858 0.18992 0.19354 0.19562 0.19735 0.19945 0.20179 0.20404 0.20621 0.21124 0.21418 0.21700 0.21992 0.22248 0.22612 0.22844 0.23109 0.23306 0.23735 0.23840 0.24128 0.24272 0.24547 0.24725 0.24960 0.25246 0.25666 0.25826 0.26167 0.26546 0.26751 0.26924 0.27124 0.27664 0.27804 0.28494 0.28572 0.28740 0.29061 0.29539 0.29627 0.30026 0.30036 0.30726 0.31392 0.31474 0.31918 0.32054 0.32608 0.33356 0.34130 0.34493 0.35156 0.35409 0.35681 0.36370 0.37000 0.37031 0.37712 0.37869 0.39181 0.39802 0.40537 0.41424 0.41947 0.42529 0.42972 0.43190 0.43486 0.44481 0.45362 0.45828 0.46202 0.46689 0.48090 0.48741 0.49008 0.49693 0.50624 0.51243 0.51978 0.52344 0.52712 0.53606 0.54317 0.54571 0.56279 0.56415 0.57528 0.57927 0.58266 0.59613 0.59781 0.60989 0.61260 0.61585 0.62199 0.62499 0.62976 0.63335 0.63859 0.64485 0.64995 0.65505 0.65736 0.66348 0.66429 0.67040 0.67578 0.67847 0.68226 0.68471 0.69242 0.69569 0.69779 0.70056 0.70176 0.70676 0.70801 0.71174 0.71829 0.72024 0.72317 0.72926 0.73167 0.73784 0.73977 0.74083 0.74639 0.74952 0.75424 0.76201 0.76578 0.77418 0.77680 0.77828 0.78214 0.79648 0.79887 0.80608 0.80878 0.81300 0.81970 0.82956 0.84332 0.85632 0.86151 0.87937 0.88724 0.89155 0.90757 0.91171 0.92070 0.93701 0.94005 0.95064 0.96543 0.98545 0.99333 1.00481 1.00625 1.01192 1.01562 1.03480 1.04840 1.05330 1.07963 1.08447 1.09172 1.10348 1.11130 1.13002 1.14085 1.15100 1.15576 1.17729 1.18092 1.19903 1.20311 1.22993 1.23252 1.24033 1.25992 1.27511 1.27805 1.29868 1.30434 1.32179 1.32761 1.33468 1.34345 1.35371 1.37077 1.38129 1.39379 1.40307 1.41454 1.42141 1.43196 1.43994 1.45448 1.45957 1.46260 1.47280 1.47383 1.47547 1.48251 1.48680 1.50015 1.50436 1.51005 1.51278 1.52303 1.53146 1.53884 1.54640 1.55541 1.56392 1.56880 1.57699 1.58218 1.58454 1.59006 1.59653 1.60097 1.60465 1.60904 1.61693 1.62202 1.62527 1.63701 1.64175 1.65302 1.65750 1.66003 1.67968 1.68275 1.69533 1.70002 1.70492 1.71142 1.71940 1.72048 1.72761 1.73476 1.73936 1.75054 1.75582 1.76211 1.77061 1.77704 1.77903 1.78576 1.79279 1.80291 1.81558 1.81930 1.82411 1.83505 1.85190 1.85648 1.86513 1.87066 1.88967 1.89771 1.90522 1.91092 1.92479 1.93128 1.95203 1.96248 1.97316 1.98018 1.98330 2.00808 2.01550 2.02660 2.04234 2.04615 2.05609 2.06661 2.07365 2.07512 2.09938 2.11165 2.11806 2.12503 2.13366 2.13755 2.14493 2.14798 2.16670 2.17815 2.18177 2.18801 2.21073 2.22396 2.23989 2.25030 2.26814 2.28843 2.31751 2.32633 2.34811 2.35232 2.36524 2.37318 2.39562 2.40832 2.42661 2.44117 2.44760 2.45133 2.46676 2.46888 2.47207 2.48264 2.48544 2.49163 2.51126 2.51613 2.52227 2.53066 2.53648 2.54198 2.55048 2.55258 2.55720 2.55954 2.56957 2.57301 2.58388 2.59201 2.59962 2.61348 2.61762 2.62439 2.63237 2.63844 2.64053 2.65267 2.66388 2.66965 2.67634 2.68446 2.69114 2.69999 2.70654 2.71084 2.72284 2.73168 2.74988 2.75077 2.75736 2.76492 2.77447 2.77925 2.80137 2.81167 2.82388 2.83985 2.85313 2.86135 2.87055 2.87718 2.88987 2.89755 2.90752 2.92079 2.93509 2.95181 2.96609 2.97880 2.98410 2.99691 2.99913 3.00953 3.03216 3.05164 3.05808 3.06875 3.07800 3.09000 3.09610 3.10948 3.13218 3.14028 3.14354 3.16960 3.19561 3.21230 3.22267 3.24435 3.27808 3.30825 3.31375 3.33872 3.36011 3.37869 3.41390 3.43570 3.46614 3.58428 3.59900 3.63927 3.66191 3.68313 3.70326 3.71333 3.76822 3.80340 3.81418 3.81663 3.81751 3.82607 3.82846 3.83453 3.84047 3.84420 3.85426 3.85709 3.89656 3.92342 4.03952 4.08693 4.09869 4.15439 4.19353 4.22984 4.27866 4.29103 4.31770 4.40537 4.45474 4.56618 4.59911 5.12792 5.13197 5.29719 5.38462 5.65721 5.90684 23.55700 23.69669 23.71935 23.80774 23.84136 23.87772 23.89555 23.90166 23.93964 23.97794 23.98082 23.99320 23.99568 24.00180 24.01589 24.25080 24.26783 25.13442 49.93617 50.02569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.101422 -0.315113 0.241059 0.634881 -0.092386 -0.587445 -0.582595 -0.151541 -0.580440 0.144978 -0.769631 -0.639688 -0.342862 0.927207 0.232510 -0.740561 -0.313370 -0.425740 -0.408810 -0.524958 0.166918 0.185958 0.154663 0.159249 0.160523 0.159137 0.147579 0.161570 0.130177 0.149201 0.160871 0.160989 0.156076 0.148093 0.157777 0.216372 0.174149 0.153425 0.172362 0.153546 0.158622 0.151974 0.201692 0.148896 0.151322 0.151943 -0.00000 0.2180 -0.6945 2.0671 2.1916 -107.8025 -118.1688 -123.3691 0.2575 -1.0408 0.3052 8.6443 -1.7220 -6.9223 0.2575 -1.0408 0.3052 15.5035 38.5783 1.2702 -35.1251 0.3290 -9.1983 3.2762 -2.8586 6.1528 -1.9153 -7974.3941 -1852.0643 -1033.7016 46.8222 -99.8749 -209.7889 34.9802 5.3619 0.9748 -1568.0057 -1511.0981 -536.5526 42.5410 -18.0180 27.9995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Empenthrin_EZ CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2128736 RMSD=2.495e-09 PG=C01 [X(C18H26O2)] 0 -1.0404177983 -1.1680200245 -0.4043943796 0 -0.233257239 -0.013258095 1.3660792968 0 1.6710121415 1.0740103919 -0.9414795873 0 2.4247904678 0.1783260423 0.0157695956 0 1.1167834034 -0.3184952397 -0.6005002453 0 0.9950209404 2.3097176923 -0.3796182899 0 2.1681363149 1.2587326916 -2.3626185513 0 3.6953118288 -0.4978890117 -0.3311821168 0 -0.0823359077 -0.4623697476 0.2463206373 0 4.7808374094 -0.6195529911 0.4495676639 0 4.9064637138 -0.067703076 1.8456533662 0 6.007096569 -1.3479147248 -0.0400456143 0 -2.3522849738 -1.2815546358 0.2516697782 0 -3.1892252805 -0.0529854689 -0.0646545722 0 -2.9408141772 -2.5274831772 -0.2337235719 0 -3.4831739595 0.1732155438 -1.5229182401 0 -3.5639639283 0.7334765909 0.9516113386 0 -4.3476113949 2.01179946 0.8863034384 0 -3.4579203343 -3.5421752776 -0.6193670427 0 -3.4698571926 3.2280233327 1.2275717026 0 2.3105584701 0.4714900313 1.0529435978 0 1.1859961194 -1.0459865179 -1.4000939793 0 0.1192370763 2.5775332102 -0.9806571493 0 0.6703437877 2.1755346212 0.6523373766 0 1.6926232819 3.1532349388 -0.4099089222 0 2.9422718552 2.0330728209 -2.3927854074 0 2.588657255 0.345314899 -2.7860957052 0 1.3459557562 1.5812814335 -3.0096085536 0 3.7379354424 -0.9412176671 -1.3229751204 0 4.0227766324 0.472487552 2.1860407933 0 5.1053337109 -0.8771108061 2.558621238 0 5.7623275648 0.6155647784 1.905824205 0 6.2485716581 -2.1894359941 0.6211209123 0 5.8802381365 -1.7353406252 -1.0539631032 0 6.8818271238 -0.6858392834 -0.0322811113 0 -2.1891871817 -1.3568700111 1.3279201442 0 -4.112934834 -0.6284136889 -1.9241119504 0 -3.9871291791 1.1224847194 -1.701736171 0 -2.5548041656 0.168949038 -2.1030488503 0 -3.2393778798 0.4515212076 1.9522589553 0 -5.1696843532 1.9542579443 1.6102748319 0 -4.8046078275 2.1514423207 -0.0958456704 0 -3.9127789887 -4.4451974933 -0.9587814832 0 -2.662155892 3.3409324848 0.4980691684 0 -4.0619346285 4.1482850651 1.22754592 0 -3.0132726469 3.1201499548 2.2165083162 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0404,-1.168,-.4044;-.2333,-.0133,1.3661;1.671,1.074,-.9415;2.4248,.1783,.0158;1.1168,-.3185,-.6005;.995,2.3097,-.3796;2.1681,1.2587,-2.3626;3.6953,-.4979,-.3312;-.0823,-.4624,.2463;4.7808,-.6196,.4496;4.9065,-.0677,1.8457;6.0071,-1.3479,-.04;-2.3523,-1.2816,.2517;-3.1892,-.053,-.0647;-2.9408,-2.5275,-.2337;-3.4832,.1732,-1.5229;-3.564,.7335,.9516;-4.3476,2.0118,.8863;-3.4579,-3.5422,-.6194;-3.4699,3.228,1.2276;2.3106,.4715,1.0529;1.186,-1.046,-1.4001;.1192,2.5775,-.9807;.6703,2.1755,.6523;1.6926,3.1532,-.4099;2.9423,2.0331,-2.3928;2.5887,.3453,-2.7861;1.346,1.5813,-3.0096;3.7379,-.9412,-1.323;4.0228,.4725,2.186;5.1053,-.8771,2.5586;5.7623,.6156,1.9058;6.2486,-2.1894,.6211;5.8802,-1.7353,-1.054;6.8818,-.6858,-.0323;-2.1892,-1.3569,1.3279;-4.1129,-.6284,-1.9241;-3.9871,1.1225,-1.7017;-2.5548,.1689,-2.103;-3.2394,.4515,1.9523;-5.1697,1.9543,1.6103;-4.8046,2.1514,-.0958;-3.9128,-4.4452,-.9588;-2.6622,3.3409,.4981;-4.0619,4.1483,1.2275;-3.0133,3.1202,2.2165; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Empenthrin_EZ CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1134 A 1014 A 1014 1446 1134 75 75 1536.2924490686 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439944618 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.262645 0.000000 3.559075 3.183272 0.000000 3.741237 2.987517 1.512203 0.000000 2.326729 2.404832 1.537045 1.528889 0.000000 4.029675 3.154734 1.516451 2.596806 2.640288 0.000000 4.474214 4.613875 1.516869 2.624858 2.588059 2.532402 0.000000 4.783468 4.306880 2.634601 1.480495 2.598754 3.895712 3.089453 0.000000 1.356205 1.215869 2.616403 2.597947 1.475023 3.039238 3.851413 3.821700 0.000000 5.909068 5.133102 3.804495 2.525025 3.823424 4.858043 4.273471 1.342661 4.869956 0.000000 6.452814 5.162333 4.420381 3.093171 4.517548 5.089533 5.193017 2.527956 5.253737 1.506445 0.000000 7.059219 6.534563 5.047765 3.894283 5.028815 6.214056 5.189082 2.480253 6.160145 1.507960 2.531046 0.000000 1.471158 2.709384 4.812402 5.000735 3.699745 4.949770 5.807045 6.125951 2.413247 7.166509 7.530183 8.364733 0.000000 2.444606 3.284254 5.065654 5.619355 4.347337 4.815546 5.975162 6.904044 3.149137 8.006705 8.318033 9.287076 1.519840 0.000000 2.342813 4.026358 5.894117 6.014430 4.634463 6.237836 6.705893 6.940239 3.558937 7.983169 8.482576 9.027403 1.460928 2.492676 0.000000 3.002843 4.352360 5.264517 6.105050 4.717228 5.091759 5.815561 7.307618 3.885856 8.533057 9.043856 9.725121 2.558208 1.504695 3.041373 0.000000 3.438419 3.438459 5.577162 6.086803 5.042330 5.004103 6.642062 7.473882 3.748229 8.468674 8.555077 9.844835 2.453250 1.338562 3.525222 2.538448 0.000000 4.765992 4.610743 6.359565 7.069999 6.123763 5.498639 7.319670 8.512897 4.972290 9.510170 9.533236 10.925465 3.902598 2.551375 4.882482 3.151506 1.500826 0.000000 3.395165 5.176264 6.907885 6.989407 5.596462 7.357365 7.598694 7.779425 4.650719 8.806899 9.386757 9.733290 2.662995 3.543212 1.202381 3.823764 4.556360 5.822820 0.000000 5.281163 4.582649 5.981061 6.746554 6.079220 4.833372 6.968109 8.225070 5.104621 9.136908 9.022560 10.599939 4.747383 3.537460 5.961638 4.110623 2.511528 1.538219 7.017615 0.000000 4.005105 2.608454 2.179398 1.083847 2.187019 2.676183 3.508005 2.184729 2.692337 2.767077 2.767281 4.262541 5.045524 5.636641 6.182739 6.347548 5.881234 6.836048 7.223675 6.406417 0.000000 2.441972 3.276053 2.222601 2.244598 1.083229 3.512633 2.683800 2.782022 2.158693 4.065216 5.033269 5.018356 3.911937 4.681027 4.537159 4.827286 5.590986 6.722982 5.329770 6.844615 3.095928 0.000000 3.963086 3.513349 2.161046 3.473419 3.086519 1.095432 2.801257 4.761129 3.284375 5.830731 6.156529 7.138682 4.745483 4.324883 5.998584 4.364878 4.549745 4.874252 7.097705 4.263920 3.656889 3.800500 0.000000 3.901634 2.473204 2.180584 2.733522 2.826499 1.090116 3.489107 4.155110 2.773070 4.974916 4.939720 6.432342 4.609586 4.514051 5.995327 5.098306 4.483130 5.026074 7.166031 4.310440 2.398866 3.854422 1.769744 0.000000 5.113002 4.109724 2.146208 3.093114 3.524319 1.095029 2.761942 4.165053 4.080896 4.950727 5.078462 6.245945 6.038736 5.850769 7.332826 6.075210 5.944803 6.282315 8.449881 5.416469 3.116655 4.344030 1.769952 1.768989 0.000000 5.482929 5.329214 2.154574 3.083668 3.474848 2.814456 1.095353 3.350081 4.726560 4.300665 5.122077 5.134161 6.783232 6.882375 7.750543 6.745524 7.430010 7.993452 8.671267 7.459912 3.835447 3.681107 3.203134 3.801937 2.597727 0.000000 4.597050 5.033124 2.185333 2.811616 2.717330 3.491373 1.091102 2.821751 4.120935 4.025685 5.195759 4.700377 6.023922 6.399126 6.733693 6.204222 7.209429 8.023435 7.507889 7.818256 3.851166 2.413334 3.786878 4.341941 3.785968 1.768690 0.000000 4.476670 4.917633 2.154099 3.505008 3.076601 2.751477 1.094813 4.125093 4.100927 5.348643 6.242590 6.254976 5.701645 5.649022 6.554684 5.245321 6.365324 6.912321 7.418914 6.622500 4.320466 3.085233 2.571770 3.770867 3.057720 1.769975 1.766884 0.000000 4.871128 4.884925 2.911847 2.184025 2.789299 4.356843 2.895671 1.087203 4.157699 2.081591 3.488365 2.638258 6.299692 7.096329 6.950425 7.309334 7.829181 8.886917 7.683774 8.708624 3.110971 2.555253 5.059028 4.798554 4.667069 3.259445 2.262019 3.863845 0.000000 5.919253 4.361434 3.959042 2.711119 4.103080 4.373251 4.974754 2.717586 4.635561 2.186904 1.090217 3.493830 6.889112 7.573290 7.959063 8.377663 7.690940 8.609425 8.941401 8.040597 2.053193 4.818034 5.449478 4.060963 4.399429 4.956669 5.176390 5.948913 3.793796 0.000000 6.828935 5.537955 5.277513 3.842571 5.118655 5.973592 6.116172 3.237736 5.694792 2.149358 1.096820 2.790681 7.816756 8.738448 8.675334 9.566850 8.962879 10.025000 9.514804 9.599881 3.449139 5.573253 7.022978 5.711541 6.058255 6.137136 6.032743 7.154146 4.115905 1.769791 0.000000 7.402407 6.052585 5.005614 3.860394 5.360523 5.551632 5.617070 3.242920 6.170574 2.146980 1.096804 2.775171 8.496012 9.190215 9.497426 9.870727 9.375721 10.256693 10.424796 9.618638 3.558493 5.884952 6.635176 5.471109 5.325869 5.332925 5.670920 6.678205 4.116659 1.767775 1.756663 0.000000 7.431308 6.877850 5.834882 4.538067 5.597145 6.988824 6.119029 3.207390 6.572946 2.155970 2.793293 1.097091 8.656528 9.700862 9.235250 10.241382 10.243949 11.401745 9.878497 11.142913 4.772310 5.569781 7.928331 7.083119 7.096747 6.151815 5.606163 7.171900 3.411869 3.806439 2.604438 3.123288 0.000000 6.974186 6.796837 5.061886 4.092257 4.990349 6.378290 4.945377 2.612968 6.234058 2.171237 3.483824 1.092804 8.347756 9.277080 8.894450 9.567444 9.965457 11.064113 9.521278 10.828881 4.695931 4.757197 7.196901 6.734197 6.469088 4.962361 4.261915 5.948466 2.300535 4.338467 3.793125 3.781666 1.774198 0.000000 7.945623 7.282321 5.574613 4.540294 5.804614 6.614264 5.606310 3.206017 6.973315 2.156555 2.794779 1.097068 9.257663 10.090969 9.995825 10.506818 10.587590 11.585393 10.743077 11.138353 4.838762 5.868825 7.568464 6.873041 6.465983 5.337093 5.203660 6.682080 3.408103 3.799585 3.147267 2.589051 1.757484 1.774392 0.000000 2.087163 2.373270 5.095144 5.036602 3.965661 5.147692 6.280742 6.173961 2.531563 7.063737 7.230371 8.309662 1.091141 2.153940 2.091413 3.484658 2.530053 4.025140 3.190168 4.761453 4.864794 4.350928 5.112522 4.594694 6.199157 7.187992 6.530724 6.320136 6.506212 6.532336 7.413152 8.212859 8.508143 8.422128 9.196941 0.000000 3.470026 5.124029 6.108834 6.867010 5.403513 6.091739 6.573086 7.970143 4.580838 9.205087 9.791582 10.319032 2.874110 2.154516 2.799597 1.095520 3.228916 3.863190 3.259050 5.021829 7.164769 5.341126 5.392539 6.113916 7.092121 7.555072 6.826602 5.988367 7.880062 9.181238 10.253449 10.664741 10.783127 10.091876 11.156483 3.848008 0.000000 3.951280 4.979253 5.709195 6.704773 5.416555 5.289550 6.192142 7.970190 4.642639 9.194566 9.648653 10.428261 3.502558 2.167583 4.070885 1.089522 2.714894 2.760213 4.817742 3.644408 6.904558 5.617338 4.415809 5.323780 6.168659 7.023056 6.709754 5.510247 8.004933 8.927256 10.238257 10.407851 11.006092 10.293285 11.144116 4.307971 1.769442 0.000000 2.639371 4.178233 4.475031 5.411640 3.996975 4.489361 4.853985 6.530554 3.468602 7.806998 8.445044 8.936610 2.773026 2.146345 3.303654 1.094733 3.266197 3.942903 4.097484 4.613924 5.807200 3.995473 3.769819 4.692560 5.460158 5.811777 5.191614 4.246465 6.437356 7.858307 9.027908 9.243658 9.512229 8.710731 9.698905 3.772711 1.759425 1.766872 0.000000 3.607236 3.097804 5.733511 5.992281 5.107411 5.178869 6.964982 7.362432 3.703017 8.229771 8.163069 9.628320 2.585051 2.079659 3.707037 3.494817 1.089105 2.190642 4.755064 2.878760 5.622363 5.750194 4.939860 4.466312 6.099486 7.719683 7.511942 6.849947 7.832610 7.265947 8.471549 9.003320 9.938198 9.848205 10.376453 2.182425 4.117719 3.789592 4.122379 0.000000 5.555030 5.319686 7.354007 7.960680 7.040782 6.487651 8.373246 9.400555 5.794961 10.343337 10.279713 11.770656 4.500448 3.279731 5.334247 3.979111 2.121905 1.096927 6.173509 2.158322 7.646127 7.645813 5.922338 5.922207 7.253272 9.046244 9.061382 7.995999 9.814959 9.328906 10.700094 11.017637 12.187091 11.950401 12.446165 4.463928 4.503199 3.613821 4.879928 2.470072 0.000000 5.028236 5.265016 6.618883 7.494654 6.435693 5.808724 7.386092 8.906345 5.408229 9.992830 10.148839 11.364047 4.233217 2.733118 5.038361 2.774185 2.155688 1.092228 5.874089 2.166107 7.400510 6.914619 5.020826 5.525889 6.581507 8.081094 8.072169 6.829680 9.167630 9.270847 10.696975 10.863965 11.896640 11.410127 12.026095 4.601716 3.398318 2.075069 3.608429 3.087784 1.755850 0.000000 4.392914 6.211759 7.851158 7.905157 6.515714 8.369636 8.454768 8.594078 5.655748 9.601977 10.237497 10.432697 3.729473 4.540322 2.268932 4.672531 5.530817 6.729504 1.066559 7.990910 8.182346 6.143851 8.097924 8.211870 9.458222 9.540235 8.279901 8.257035 8.422823 9.851222 10.316478 11.288267 10.527944 10.161475 11.467986 4.211596 3.942051 5.617526 4.944066 5.736330 7.009486 6.712352 0.000000 4.875975 4.231263 5.097802 6.009302 5.373886 3.899831 5.987555 7.472724 4.602603 8.431248 8.409446 9.870704 4.639409 3.480394 5.920428 3.846153 2.796030 2.181303 7.018481 1.094214 5.767970 6.136477 3.241228 3.533766 4.452388 6.440275 6.879717 5.609379 7.912912 7.467633 9.075883 8.965563 10.488145 10.057328 10.372260 4.793923 4.871081 3.393554 4.103513 3.285811 3.073689 2.521452 8.019370 0.000000 6.328972 5.656536 6.857296 7.701076 7.079054 5.615702 7.749360 9.175589 6.169129 10.076316 9.929188 11.541247 5.775673 4.481303 6.925179 4.868387 3.461940 2.182345 7.932156 1.094275 7.359210 7.837457 4.982531 5.159173 6.065173 8.163322 8.648831 7.334048 9.656406 8.932679 10.538746 10.462137 12.117797 11.775786 12.030039 5.815840 5.722971 4.212097 5.403649 3.855888 2.487438 2.508049 8.868496 1.772945 0.000000 5.399045 4.274338 6.008502 6.562782 6.067716 4.843872 7.161025 8.036544 5.030554 8.823583 8.545301 10.316138 4.865439 3.911963 6.156675 4.784197 2.756707 2.185943 7.254411 1.094578 6.059081 6.933279 4.508760 4.111929 5.389306 7.608931 8.006708 6.977341 8.637214 7.517781 9.055766 9.131300 10.794384 10.647361 10.837694 4.638148 5.692602 4.504631 5.251510 2.691195 2.525259 3.081275 8.253851 1.767784 1.770537 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9903,1.3403,.1826;-.2775,-.1402,-1.3729;1.565,-.9656,1.0883;2.3712,-.2918,.0007;1.105,.3876,.5228;.8018,-2.2268,.7328;2.0589,-.9502,2.5224;3.6877,.3428,.2376;-.0878,.4738,-.3407;4.7731,.2607,-.5484;4.8502,-.5185,-1.8353;6.05,.9729,-.1793;-2.2962,1.4354,-.4882;-3.213,.3354,.021;-2.7943,2.7813,-.2146;-3.5108,.3705,1.4955;-3.6483,-.5784,-.8549;-4.5172,-1.7721,-.5851;-3.2378,3.8784,-.0014;-3.7274,-3.0851,-.7202;2.2294,-.7414,-.9752;1.2299,1.2291,1.1934;-.0858,-2.3322,1.3661;.4793,-2.2405,-.3085;1.4401,-3.1001,.9028;2.7784,-1.7607,2.6813;2.5442,-.0111,2.7929;1.2214,-1.1057,3.2102;3.768,.9377,1.1441;3.929,-1.0448,-2.0865;5.0987,.1484,-2.6699;5.6567,-1.2597,-1.7801;6.3436,1.6769,-.9679;5.9576,1.5281,.7574;6.8772,.2598,-.0758;-2.1364,1.3231,-1.5617;-4.0812,1.2681,1.7583;-4.0773,-.5001,1.8247;-2.58,.4052,2.0707;-3.3127,-.4862,-1.8869;-5.3388,-1.7767,-1.3119;-4.9753,-1.7181,.4049;-3.6271,4.8538,.1845;-2.9239,-3.133,.021;-4.3812,-3.9501,-.5725;-3.2719,-3.1714,-1.7118; 0.5100475 0.1595783 0.1418107 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= 1014 RedAO= T EigKep= 1.12D-06 NBF= 1014 NBsUse= 1013 1.00D-06 EigRej= 1.96D-07 NBFU= 1013 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= 1099 1099 1099 1099 1099 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.219780234366 -852.268733822849 -0.048953588483 -852.268772536796 -0.000038713947 -852.268910136628 -0.000137599833 -852.268929441846 -0.000019305218 -852.268933408173 -0.000003966327 -852.268933614467 -0.000000206294 -852.268933636587 -0.000000022119 -852.268933637412 -0.000000000826 -852.268933637385 0.000000000028 -852.268933637418 -0.000000000034 -852.268933637402 0.000000000016 -852.268933637 12 8.480427387426e+02 -5.054187729058e+03 1.817625908176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412985838 LenY= 1411698748 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. PT24848S 2024-10-10T07:31:49.000 -19.17283 -19.11595 -10.30638 -10.25888 -10.19711 -10.18505 -10.18464 -10.18242 -10.18123 -10.17646 -10.17463 -10.16939 -10.16482 -10.15991 -10.15815 -10.15637 -10.15481 -10.15461 -10.15370 -10.15351 -1.10786 -1.02392 -0.88208 -0.83509 -0.80486 -0.78849 -0.75233 -0.73894 -0.72075 -0.69498 -0.68791 -0.68580 -0.68296 -0.64173 -0.61321 -0.56782 -0.54967 -0.54157 -0.53510 -0.52790 -0.49742 -0.49564 -0.49357 -0.47083 -0.46553 -0.45281 -0.44434 -0.43486 -0.42944 -0.42475 -0.41923 -0.40858 -0.40736 -0.39638 -0.39013 -0.38251 -0.37859 -0.37849 -0.37697 -0.37242 -0.36846 -0.36548 -0.36184 -0.35081 -0.34573 -0.33405 -0.32796 -0.31846 -0.31642 -0.30350 -0.29196 -0.28265 -0.27933 -0.24995 -0.22658 -0.01486 -0.01186 0.00169 0.01118 0.01263 0.01488 0.01798 0.02195 0.02565 0.03073 0.03389 0.03689 0.04039 0.04281 0.04559 0.04899 0.05225 0.05595 0.05677 0.06030 0.06395 0.06706 0.06950 0.07461 0.07978 0.08095 0.08440 0.08534 0.08863 0.09218 0.09414 0.09971 0.10190 0.10670 0.11160 0.11268 0.11707 0.11890 0.12224 0.12481 0.12949 0.13026 0.13440 0.13690 0.13875 0.14070 0.14665 0.14913 0.15100 0.15472 0.15798 0.15956 0.16234 0.16474 0.16864 0.17093 0.17481 0.17834 0.18375 0.18539 0.18677 0.18915 0.19179 0.19414 0.19673 0.19876 0.19938 0.20652 0.20780 0.20988 0.21185 0.21523 0.21868 0.22151 0.22456 0.22768 0.22934 0.23244 0.23395 0.23539 0.23673 0.23940 0.23973 0.24446 0.24794 0.24861 0.25229 0.25619 0.25781 0.25971 0.26067 0.26889 0.26946 0.27215 0.27513 0.27817 0.28109 0.28358 0.28486 0.28942 0.29140 0.29499 0.29722 0.30118 0.30572 0.30660 0.30951 0.31418 0.32118 0.32274 0.33084 0.33477 0.33730 0.33975 0.34075 0.34306 0.34619 0.35260 0.35687 0.36007 0.36485 0.36669 0.36963 0.37591 0.38178 0.38503 0.38751 0.39064 0.39579 0.39625 0.40160 0.40381 0.40539 0.41347 0.41718 0.41846 0.42108 0.42499 0.43070 0.43185 0.43487 0.43677 0.44342 0.44852 0.45196 0.45624 0.45927 0.46186 0.46607 0.46929 0.47050 0.47932 0.48304 0.48589 0.49077 0.49136 0.49578 0.50337 0.50931 0.51260 0.52324 0.52803 0.52936 0.53405 0.53825 0.53977 0.54372 0.54682 0.55084 0.55792 0.56012 0.56266 0.56713 0.56832 0.57131 0.57233 0.57650 0.58175 0.58474 0.58754 0.58834 0.59076 0.59295 0.60038 0.60275 0.60682 0.61021 0.61625 0.61812 0.61977 0.62367 0.62500 0.63197 0.63639 0.63683 0.64113 0.64385 0.64876 0.64968 0.65230 0.65623 0.65896 0.66346 0.66609 0.67029 0.67351 0.67579 0.68053 0.68435 0.68904 0.69612 0.69951 0.70015 0.70601 0.71136 0.71337 0.71542 0.71752 0.71926 0.72540 0.72775 0.72936 0.73608 0.74334 0.74834 0.75013 0.76099 0.76186 0.76886 0.77170 0.77622 0.77957 0.78431 0.79048 0.79881 0.80105 0.80912 0.81718 0.82736 0.82852 0.83080 0.83817 0.84942 0.85413 0.86008 0.86448 0.86930 0.87040 0.87204 0.87690 0.88525 0.88885 0.89386 0.89875 0.90452 0.90817 0.91346 0.91709 0.92699 0.93557 0.93726 0.94173 0.95065 0.95365 0.95985 0.96215 0.97876 0.98639 0.98965 0.99553 0.99954 1.00166 1.01101 1.01827 1.02239 1.02374 1.03735 1.04727 1.04945 1.05413 1.05753 1.06213 1.07128 1.07390 1.07890 1.08606 1.09097 1.09499 1.10131 1.10725 1.11280 1.11758 1.12051 1.12717 1.13024 1.13490 1.13687 1.14018 1.14367 1.15093 1.15766 1.15822 1.15997 1.16134 1.16348 1.16785 1.17974 1.18085 1.18439 1.19264 1.19667 1.19825 1.20320 1.20719 1.21396 1.21895 1.22532 1.23170 1.23465 1.24006 1.24348 1.25210 1.25747 1.26051 1.26123 1.26337 1.26880 1.27186 1.28195 1.28483 1.28699 1.29532 1.29829 1.30577 1.31083 1.31184 1.31739 1.31925 1.32483 1.33004 1.33462 1.33787 1.34669 1.34725 1.35547 1.35756 1.37087 1.37550 1.37718 1.38130 1.38718 1.38841 1.39218 1.39870 1.40137 1.40585 1.41422 1.41718 1.42271 1.43454 1.43719 1.43855 1.44232 1.44457 1.44767 1.45703 1.45863 1.46380 1.46853 1.47140 1.47726 1.48053 1.48375 1.48702 1.49562 1.50591 1.51122 1.52206 1.52776 1.53668 1.54074 1.54557 1.54974 1.55657 1.55919 1.56798 1.57472 1.57847 1.58038 1.58738 1.59396 1.59984 1.60718 1.61112 1.61716 1.61889 1.62361 1.63582 1.64271 1.64620 1.65133 1.66277 1.67057 1.68145 1.68423 1.69036 1.69673 1.70691 1.71411 1.72172 1.73664 1.74806 1.74976 1.75524 1.76424 1.76904 1.78195 1.78826 1.80289 1.80311 1.81217 1.83065 1.83938 1.84662 1.84998 1.86657 1.86849 1.87557 1.87917 1.89902 1.90632 1.92225 1.92510 1.93219 1.93617 1.94205 1.95095 1.95501 1.96419 1.97058 1.97496 1.98009 1.99272 2.00492 2.01552 2.02998 2.03379 2.03805 2.04220 2.05202 2.05681 2.07371 2.08010 2.08600 2.08981 2.10015 2.10269 2.11593 2.13657 2.13959 2.15256 2.15917 2.16745 2.16846 2.18566 2.18921 2.19473 2.20717 2.21031 2.22644 2.23617 2.25496 2.26207 2.27594 2.28556 2.28916 2.30772 2.31243 2.32222 2.32822 2.34666 2.35495 2.37363 2.38504 2.39410 2.40587 2.41388 2.42260 2.43187 2.44374 2.47199 2.48357 2.49178 2.51654 2.54882 2.55757 2.57129 2.58130 2.60047 2.61077 2.63183 2.65554 2.66848 2.67293 2.68485 2.69946 2.70659 2.71687 2.73080 2.76550 2.77594 2.78078 2.79263 2.80506 2.80833 2.81619 2.81774 2.82580 2.82760 2.83300 2.84594 2.84848 2.85410 2.86643 2.87349 2.88205 2.88861 2.89681 2.90725 2.91236 2.91991 2.92564 2.92860 2.94485 2.94506 2.96102 2.96562 2.96859 2.97410 2.97791 2.98640 2.98891 2.99455 3.00046 3.01055 3.01341 3.01529 3.02207 3.03225 3.03564 3.03830 3.04765 3.05437 3.06482 3.06931 3.07348 3.07695 3.07960 3.09127 3.09849 3.11021 3.11509 3.12003 3.12778 3.13217 3.14430 3.15396 3.16737 3.16948 3.17229 3.17818 3.19194 3.19264 3.19574 3.19977 3.21144 3.21550 3.22485 3.23716 3.24377 3.25013 3.25500 3.25989 3.26137 3.26808 3.27207 3.27439 3.27961 3.28640 3.29391 3.29831 3.30764 3.31101 3.31932 3.32513 3.33225 3.34198 3.34565 3.35301 3.35645 3.36262 3.36806 3.37095 3.38326 3.38652 3.40177 3.40719 3.41519 3.42170 3.43145 3.43709 3.45044 3.46959 3.49049 3.50119 3.50489 3.52267 3.53581 3.54727 3.55473 3.57261 3.57910 3.58781 3.60074 3.61946 3.62897 3.63493 3.64233 3.65085 3.65338 3.66114 3.68253 3.68550 3.69508 3.69677 3.70599 3.71535 3.72052 3.72524 3.74448 3.75668 3.76455 3.77522 3.78233 3.79503 3.80571 3.81724 3.82481 3.83345 3.84425 3.85577 3.86163 3.86552 3.87305 3.89732 3.90578 3.91484 3.92849 3.93252 3.94043 3.95467 3.96123 3.97492 3.98064 3.99854 4.00479 4.00862 4.02320 4.02863 4.04836 4.05947 4.07972 4.08113 4.08390 4.10261 4.13875 4.15416 4.16499 4.18296 4.20141 4.21591 4.22646 4.24397 4.25609 4.27123 4.28676 4.29166 4.29975 4.31148 4.32612 4.33502 4.33875 4.34363 4.35274 4.35715 4.36061 4.36476 4.36953 4.37264 4.37548 4.37881 4.38428 4.39134 4.39670 4.40099 4.40692 4.42376 4.42666 4.42901 4.43090 4.43948 4.45006 4.46031 4.46903 4.47102 4.47666 4.48654 4.50285 4.50661 4.51065 4.52169 4.53415 4.54230 4.54814 4.56373 4.56704 4.57735 4.58005 4.58490 4.59776 4.60221 4.60714 4.62125 4.62966 4.63385 4.64796 4.65376 4.66389 4.67491 4.67811 4.68531 4.68967 4.69977 4.71052 4.73139 4.74163 4.75937 4.77290 4.79056 4.79277 4.80002 4.80458 4.81534 4.84752 4.85960 4.89154 4.89532 4.91722 4.95676 4.99130 5.03347 5.08606 5.10913 5.11940 5.16830 5.19239 5.23070 5.30353 5.31933 5.33017 5.35056 5.40820 5.42864 5.45168 5.46727 5.49254 5.51586 5.53938 5.54347 5.55851 5.60402 5.60924 5.63810 5.66388 5.69134 5.70961 5.72428 5.74613 5.75056 5.76586 5.77819 5.78093 5.79214 5.79732 5.80831 5.81423 5.81734 5.82528 5.83291 5.84240 5.84953 5.86177 5.87272 5.89083 5.89510 5.91738 5.98420 6.01167 6.07802 6.12546 6.14496 6.17524 6.32640 6.35817 6.46496 6.61438 6.94807 7.01073 7.02582 7.07913 7.14116 7.14360 7.15247 7.16128 7.18878 7.19403 7.22922 7.23564 7.23871 7.25049 7.27981 7.29284 7.30362 7.30822 7.30976 7.33481 7.35500 7.36080 7.36910 7.38872 7.40129 7.40851 7.41327 7.42861 7.43834 7.45093 7.46119 7.46214 7.48105 7.48888 7.50529 7.51370 7.52733 7.57609 7.58750 7.60482 7.61601 7.64517 7.66897 7.67697 7.71877 7.72431 7.74109 7.74750 7.76415 7.77421 7.77991 7.80271 7.82826 7.83921 7.86289 7.93327 7.94944 7.96700 7.98659 7.99959 8.02878 8.05450 8.06209 8.06562 8.09813 8.10168 8.10674 8.11461 8.12031 8.13526 8.15165 8.16502 8.17157 8.19837 8.24480 8.28408 8.28996 8.32942 8.40707 8.41968 8.45022 8.49224 8.54048 8.58976 8.60946 8.62872 8.67691 8.71616 8.73828 8.75961 8.84062 9.04692 14.44555 14.45391 14.47385 14.50620 14.60531 14.70471 14.81025 14.98016 15.09452 15.23477 24.00497 24.24455 24.25791 24.33796 24.38740 24.44794 24.45455 24.49258 24.53155 24.55361 24.59444 24.67385 24.69691 24.76253 25.16055 25.72839 25.74509 27.03341 50.26027 50.50855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.485433 -0.794480 0.333053 0.401100 -0.327233 -0.564988 -0.509166 -0.687314 0.494271 0.459260 -0.553245 -0.581557 0.237064 0.473303 -0.017189 -0.738245 -0.381562 -0.200258 -0.168287 -0.598842 0.150397 0.133318 0.160978 0.174196 0.147973 0.151364 0.157406 0.153482 0.148786 0.162227 0.163097 0.164349 0.165705 0.139387 0.167204 0.180220 0.169844 0.149786 0.175351 0.149852 0.151714 0.139800 0.256306 0.175604 0.150517 0.170883 -0.00000 0.2253 -0.6660 2.0918 2.2068 -107.9915 -118.0902 -123.3062 0.2418 -1.1111 0.3473 8.4712 -1.6276 -6.8435 0.2418 -1.1111 0.3473 13.7040 38.5585 0.9968 -34.4677 -0.4040 -9.3003 3.1295 -2.7874 6.1709 -2.2560 -7974.8326 -1855.3435 -1034.0772 44.1518 -98.5858 -207.7749 34.8757 4.9742 1.1757 -1569.3037 -1511.7986 -536.3556 41.5537 -18.5291 28.1191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-10-10T00:00:00.000 0 Single Point Empenthrin_EZ CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2689336 RMSD=1.319e-09 Dipole=0.1095807,0.3859757,-0.7699386 Quadrupole=6.2312713,-1.3179968,-4.9132745,-0.8293442,0.7599475,0.8198255 PG=C01 [X(C18H26O2)] 0 -1.0404177983 -1.1680200245 -0.4043943796 0 -0.233257239 -0.013258095 1.3660792968 0 1.6710121415 1.0740103919 -0.9414795873 0 2.4247904678 0.1783260423 0.0157695956 0 1.1167834034 -0.3184952397 -0.6005002453 0 0.9950209404 2.3097176923 -0.3796182899 0 2.1681363149 1.2587326916 -2.3626185513 0 3.6953118288 -0.4978890117 -0.3311821168 0 -0.0823359077 -0.4623697476 0.2463206373 0 4.7808374094 -0.6195529911 0.4495676639 0 4.9064637138 -0.067703076 1.8456533662 0 6.007096569 -1.3479147248 -0.0400456143 0 -2.3522849738 -1.2815546358 0.2516697782 0 -3.1892252805 -0.0529854689 -0.0646545722 0 -2.9408141772 -2.5274831772 -0.2337235719 0 -3.4831739595 0.1732155438 -1.5229182401 0 -3.5639639283 0.7334765909 0.9516113386 0 -4.3476113949 2.01179946 0.8863034384 0 -3.4579203343 -3.5421752776 -0.6193670427 0 -3.4698571926 3.2280233327 1.2275717026 0 2.3105584701 0.4714900313 1.0529435978 0 1.1859961194 -1.0459865179 -1.4000939793 0 0.1192370763 2.5775332102 -0.9806571493 0 0.6703437877 2.1755346212 0.6523373766 0 1.6926232819 3.1532349388 -0.4099089222 0 2.9422718552 2.0330728209 -2.3927854074 0 2.588657255 0.345314899 -2.7860957052 0 1.3459557562 1.5812814335 -3.0096085536 0 3.7379354424 -0.9412176671 -1.3229751204 0 4.0227766324 0.472487552 2.1860407933 0 5.1053337109 -0.8771108061 2.558621238 0 5.7623275648 0.6155647784 1.905824205 0 6.2485716581 -2.1894359941 0.6211209123 0 5.8802381365 -1.7353406252 -1.0539631032 0 6.8818271238 -0.6858392834 -0.0322811113 0 -2.1891871817 -1.3568700111 1.3279201442 0 -4.112934834 -0.6284136889 -1.9241119504 0 -3.9871291791 1.1224847194 -1.701736171 0 -2.5548041656 0.168949038 -2.1030488503 0 -3.2393778798 0.4515212076 1.9522589553 0 -5.1696843532 1.9542579443 1.6102748319 0 -4.8046078275 2.1514423207 -0.0958456704 0 -3.9127789887 -4.4451974933 -0.9587814832 0 -2.662155892 3.3409324848 0.4980691684 0 -4.0619346285 4.1482850651 1.22754592 0 -3.0132726469 3.1201499548 2.2165083162