Gaussian 16 GINC-HAMILTON34 APULGAR Optimization Empenthrin_EZ CONF74 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:-.9863,-1.0137,-.3603;-.2167,.1731,1.3756;1.9352,1.0085,-.7701;2.5254,.0083,.1779;1.2058,-.2975,-.4928;1.4208,2.3125,-.2136;2.5267,1.1467,-2.1516;3.7123,-.8037,-.1754;-.0401,-.3322,.2937;4.9158,-.7243,.3999;5.2629,.2259,1.5046;6.0419,-1.6062,-.0484;-2.3021,-1.078,.2209;-3.1038,.1451,-.1636;-2.8985,-2.3114,-.2836;-3.3744,.3138,-1.6271;-3.4988,.9702,.8075;-4.3064,2.2197,.6798;-3.4172,-3.3166,-.6848;-5.6524,2.0968,1.3895;2.4407,.288,1.2235;1.2382,-1.0126,-1.308;2.214,3.062,-.2527;.5835,2.6918,-.8035;1.0964,2.2408,.8222;3.409,1.7901,-2.1263;2.828,.1916,-2.5809;1.8059,1.6014,-2.8342;3.5823,-1.52,-.9819;6.0737,.8907,1.1947;4.4312,.8523,1.8222;5.6292,-.3141,2.3818;6.887,-1.0128,-.4086;6.4218,-2.2115,.7792;5.7425,-2.2834,-.8485;-2.2272,-1.1484,1.3097;-4.0369,-.4715,-1.999;-3.8412,1.2687,-1.8571;-2.455,.252,-2.2127;-3.2306,.7096,1.8289;-4.4666,2.4921,-.3637;-3.7437,3.0429,1.1308;-3.8734,-4.2124,-1.0432;-6.2653,1.3134,.9417;-5.5259,1.8559,2.4464;-6.2108,3.0318,1.3291; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500922/Gau-228809.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500922/" 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 CONF74 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 1.3368 1.4399 1.2071 1.4991 1.5214 1.5082 1.5092 1.5116 1.4809 1.0856 1.4738 1.0849 1.092 1.0922 1.0878 1.0923 1.0896 1.0919 1.3363 1.0865 1.4979 1.499 1.0934 1.0886 1.0932 1.0936 1.0934 1.0902 1.5121 1.4599 1.0937 1.4977 1.3342 1.2002 1.0927 1.0875 1.0917 1.4933 1.0877 1.5266 1.0903 1.0944 1.0672 1.0909 1.0913 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 118.1741 118.5401 119.0546 120.759 115.6832 113.0963 122.0415 113.9815 118.8757 114.2906 115.6937 121.5221 114.4884 120.4019 116.146 114.2504 109.4228 111.2505 113.3322 107.4039 107.2113 107.9748 110.4472 112.8789 110.5866 107.5853 107.5982 107.5371 125.9142 116.2764 117.8077 123.2516 110.4452 126.3031 124.3233 120.8606 114.814 110.396 113.7745 110.8605 107.419 106.2181 107.8266 111.0888 111.1179 112.2436 106.3305 107.915 107.8879 110.2245 105.7627 109.9997 112.2641 109.9711 108.5228 115.8068 118.1709 126.0218 111.1673 112.5253 111.4486 107.3842 106.7001 107.3194 127.9755 117.539 114.4697 111.6971 111.7418 108.4266 109.603 108.7999 106.3837 111.2475 111.4565 110.8923 107.703 107.7722 107.5937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 37 35 -1 -1 -2 -2 179.5605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7036 181.5154 180.0295 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 3.8186 -176.0746 84.7345 -153.6955 -36.694 -141.4072 5.545 2.9796 149.9319 1.6329 145.613 -140.8102 3.1699 92.4696 -149.0135 -27.12 162.7385 -78.7447 43.1488 -53.9308 64.586 -173.5204 -82.3317 38.1526 158.6742 -150.8313 -30.347 90.1746 63.8801 -175.6355 -55.1139 136.4695 -8.4669 -5.9127 -150.8491 113.7059 -65.8012 -174.5991 5.8937 -32.7256 147.7672 129.2241 -50.665 -160.3895 19.7214 -14.8343 165.2766 -0.6194 179.9375 178.881 -0.5621 -119.8656 0.9843 122.7106 59.6078 -179.5424 -57.816 120.1137 -121.7219 -0.8112 -59.3796 58.7848 179.6955 62.9023 -116.8364 -54.7207 125.5405 -175.6521 4.6091 66.8172 -172.6889 -52.0781 -113.4675 7.0264 127.6372 -179.1745 -0.7079 1.1162 179.5829 116.0946 -7.095 -124.028 -62.4116 174.3988 57.4658 -62.7964 57.4274 177.2722 61.5991 -178.1771 -58.3322 177.546 -62.2302 57.6146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1528.0168332784 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= 1.44D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.06D-07 NBFU= 595 Berny optimization. local minimum Step number 30 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00070 0.00156 0.00214 0.00356 0.00415 0.00675 0.00695 0.00788 0.00866 0.01078 0.01353 0.01436 0.01729 0.01777 0.02039 0.02183 0.02323 0.02501 0.02858 0.02898 0.02969 0.03119 0.03796 0.04236 0.04349 0.04759 0.05232 0.05538 0.05560 0.05562 0.05575 0.05585 0.05865 0.05901 0.06627 0.06853 0.07061 0.07101 0.07299 0.07361 0.07383 0.07472 0.07999 0.09091 0.09417 0.09730 0.10060 0.12249 0.12671 0.12830 0.14577 0.15616 0.15933 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16010 0.16027 0.16036 0.16047 0.16096 0.16118 0.16167 0.16192 0.16304 0.16424 0.17904 0.19003 0.19562 0.21900 0.22663 0.23056 0.23308 0.24178 0.24298 0.25046 0.25066 0.25381 0.26704 0.27579 0.29224 0.30070 0.30712 0.30944 0.31412 0.31735 0.32258 0.32650 0.32819 0.33947 0.34077 0.34307 0.34410 0.34420 0.34434 0.34461 0.34500 0.34512 0.34539 0.34577 0.34606 0.34634 0.34674 0.34705 0.34728 0.34780 0.34895 0.34923 0.34938 0.34981 0.35076 0.35190 0.35243 0.35404 0.35505 0.36165 0.36855 0.37532 0.37719 0.39160 0.40632 0.56125 0.60843 0.62661 0.97941 1.05309 -1.66068993e-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 2.56264 2.77663 2.29794 2.85562 2.90392 2.86561 2.86695 2.89321 2.79634 2.04788 2.78677 2.04682 2.06935 2.07009 2.06001 2.06988 2.06195 2.06886 2.53758 2.05422 2.84684 2.84981 2.07270 2.06024 2.07267 2.07313 2.07321 2.06510 2.87430 2.76170 2.06248 2.84319 2.52924 2.27224 2.06975 2.05865 2.06955 2.83564 2.05873 2.90523 2.06364 2.07410 2.01550 2.06802 2.06876 2.06771 2.04474 2.05911 2.09851 2.08939 2.02108 1.97504 2.15416 1.97414 2.08543 1.96289 2.02454 2.11013 2.00581 2.08881 2.04739 1.99305 1.91029 1.93120 1.96335 1.88168 1.88664 1.88837 1.92210 1.97003 1.92019 1.88539 1.88199 1.88151 2.21443 2.01938 2.04938 2.14732 1.92766 2.20815 2.18305 2.10776 1.99238 1.92319 1.98740 1.92346 1.88340 1.85716 1.88408 1.93333 1.93260 1.95845 1.85794 1.88898 1.88893 1.92228 1.84937 1.88843 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0.00003 0.00005 0.00004 0.00007 0.00003 0.00004 0.00006 0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00009 -0.00010 -0.00009 -0.00022 -0.00020 -0.00021 -0.00023 -0.00021 -0.00023 -0.00021 -0.00019 -0.00021 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00022 0.00022 0.00024 0.00024 0.00021 0.00021 -0.00008 -0.00001 -0.00005 0.00002 0.00028 0.00026 0.00028 0.00021 0.00020 0.00021 0.00003 0.00003 0.00005 0.00009 0.00010 0.00011 0.00008 0.00011 0.00006 0.00009 0.00007 0.00010 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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-0.00006 -0.00005 -0.00010 -0.00010 -0.00010 -0.00025 -0.00024 -0.00024 -0.00025 -0.00024 -0.00025 -0.00023 -0.00022 -0.00022 -0.00003 -0.00002 -0.00002 -0.00001 0.00013 0.00013 0.00015 0.00014 0.00013 0.00012 0.00018 0.00019 0.00018 0.00019 0.00018 0.00018 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 -0.00004 -0.00005 -0.00005 -0.00006 -0.00003 -0.00005 0.00018 0.00018 0.00018 0.00019 0.00019 0.00019 0.00002 0.00001 0.00000 -0.00001 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 2.56263 2.77660 2.29795 2.85562 2.90393 2.86561 2.86696 2.89323 2.79633 2.04789 2.78676 2.04682 2.06935 2.07009 2.06000 2.06988 2.06195 2.06886 2.53757 2.05422 2.84684 2.84981 2.07269 2.06024 2.07267 2.07312 2.07321 2.06510 2.87432 2.76169 2.06248 2.84320 2.52924 2.27224 2.06975 2.05865 2.06955 2.83564 2.05873 2.90523 2.06364 2.07410 2.01550 2.06802 2.06876 2.06771 2.04475 2.05910 2.09854 2.08941 2.02105 1.97503 2.15418 1.97412 2.08545 1.96286 2.02454 2.11015 2.00581 2.08882 2.04739 1.99304 1.91028 1.93120 1.96335 1.88168 1.88664 1.88837 1.92211 1.97003 1.92017 1.88539 1.88199 1.88151 2.21443 2.01938 2.04938 2.14731 1.92767 2.20815 2.18305 2.10776 1.99237 1.92319 1.98740 1.92344 1.88341 1.85716 1.88409 1.93333 1.93260 1.95845 1.85794 1.88898 1.88893 1.92228 1.84939 1.88844 1.97363 1.92138 1.90575 2.01377 2.06197 2.20732 1.93369 1.96146 1.92823 1.88599 1.86505 1.88598 2.23713 2.05047 1.99546 1.95168 1.94677 1.88939 1.91432 1.89769 1.86096 1.93500 1.93987 1.93473 1.88216 1.88692 1.88304 3.13429 3.13814 3.17499 3.13945 0.07604 -3.05565 1.44539 -2.69752 -0.65553 -2.48062 0.11123 0.06063 2.65248 0.01829 2.52445 -2.44535 0.06081 1.57427 -2.63771 -0.52331 2.79523 -1.41675 0.69765 -1.00772 1.06349 -3.10531 -1.45096 0.65772 2.76008 -2.65866 -0.54998 1.55237 1.11706 -3.05744 -0.95509 2.36642 -0.17477 -0.09700 -2.63819 2.47195 -0.67089 -2.54607 0.59427 -0.10555 3.03479 2.18369 -0.94758 -2.88555 0.26637 -0.32675 2.82517 0.00064 3.14143 -3.13968 0.00111 -2.12092 -0.00203 2.11793 1.02143 3.14032 -1.02290 2.11507 -2.11094 0.00178 -1.02724 1.02993 -3.14054 0.97612 -2.14945 -1.08926 2.06836 3.05707 -0.06849 0.97364 3.08543 -1.08982 -2.18553 -0.07374 2.03419 -3.12122 0.00183 0.03839 -3.12175 2.04687 -0.10404 -2.14619 -1.07666 3.05561 1.01346 -1.09943 0.99379 3.08794 1.06975 -3.12022 -1.02607 3.09852 -1.09145 1.00270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000947 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.280874e-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 1.3561 1.4693 1.216 1.5111 1.5367 1.5164 1.5171 1.531 1.4798 1.0837 1.4747 1.0831 1.0951 1.0954 1.0901 1.0953 1.0911 1.0948 1.3428 1.087 1.5065 1.5081 1.0968 1.0902 1.0968 1.0971 1.0971 1.0928 1.521 1.4614 1.0914 1.5046 1.3384 1.2024 1.0953 1.0894 1.0952 1.5006 1.0894 1.5374 1.092 1.0976 1.0666 1.0944 1.0947 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 117.1549 117.9782 120.236 119.7131 115.7996 113.1614 123.4241 113.1097 119.4866 112.465 115.9976 120.9017 114.9246 119.6802 117.3066 114.1935 109.4515 110.6496 112.4916 107.8125 108.0963 108.1956 110.1284 112.8742 110.0185 108.0248 107.8302 107.8026 126.8775 115.7018 117.4208 123.0324 110.447 126.5179 125.0795 120.7657 114.1548 110.1909 113.8697 110.206 107.911 106.4072 107.9501 110.7716 110.7298 112.211 106.4523 108.2307 108.2275 110.1388 105.9612 108.199 113.0815 110.0873 109.1915 115.3811 118.1422 126.4694 110.7927 112.3833 110.4795 108.0592 106.8593 108.0587 128.1782 117.4832 114.3311 111.8229 111.5417 108.254 109.6828 108.7297 106.6246 110.8672 111.1464 110.8521 107.8395 108.1125 107.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 37 -1 -1 -2 179.582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8021 181.9128 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 4.347 -175.0861 82.8217 -154.5493 -37.5523 -142.131 6.3702 3.4706 151.9718 1.0478 144.6398 -140.1107 3.4813 90.2029 -151.1254 -29.98 160.1581 -81.1703 39.9751 -57.7324 60.9393 -177.9153 -83.1195 37.6984 158.1547 -152.3157 -31.4978 88.9585 64.016 -175.1662 -54.7099 135.5877 -10.0122 -5.5567 -151.1565 141.6248 -38.4466 -145.8875 34.0411 -6.0547 173.8739 125.1057 -54.3029 -165.3404 15.2509 -18.7315 161.8598 0.0375 179.9915 -179.8901 0.064 -121.5199 -0.1169 121.3482 58.5234 179.9264 -58.6085 121.1784 -120.9545 0.0952 -58.8628 59.0043 -179.946 55.9296 -123.1512 -62.4074 118.5117 175.1592 -3.9217 55.7752 176.7722 -62.4523 -125.2327 -4.2357 116.5399 -178.8335 0.1044 2.1992 -178.8629 117.2822 -5.9567 -122.9626 -61.6837 175.0775 58.0715 -62.993 56.9394 176.9257 61.2919 -178.7757 -58.7894 177.5317 -62.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0435516626 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:-.9863,-1.0137,-.3603;-.2167,.1731,1.3756;1.9352,1.0085,-.7701;2.5254,.0083,.1779;1.2058,-.2975,-.4928;1.4208,2.3125,-.2136;2.5267,1.1467,-2.1516;3.7123,-.8037,-.1754;-.0401,-.3322,.2937;4.9158,-.7243,.3999;5.2629,.2259,1.5046;6.042,-1.6062,-.0484;-2.3021,-1.0781,.2209;-3.1038,.145,-.1636;-2.8985,-2.3114,-.2836;-3.3744,.3138,-1.6271;-3.4988,.9702,.8075;-4.3064,2.2197,.6798;-3.4172,-3.3166,-.6848;-5.6524,2.0968,1.3895;2.4407,.288,1.2235;1.2382,-1.0126,-1.308;2.214,3.062,-.2527;.5835,2.6918,-.8035;1.0964,2.2408,.8222;3.409,1.7901,-2.1263;2.828,.1916,-2.5809;1.8059,1.6014,-2.8342;3.5823,-1.52,-.9819;6.0737,.8907,1.1947;4.4312,.8523,1.8222;5.6292,-.3141,2.3818;6.887,-1.0128,-.4086;6.4218,-2.2115,.7792;5.7425,-2.2834,-.8485;-2.2272,-1.1484,1.3097;-4.0369,-.4715,-1.9989;-3.8412,1.2687,-1.8571;-2.4551,.252,-2.2127;-3.2307,.7096,1.8289;-4.4666,2.4921,-.3637;-3.7437,3.0429,1.1308;-3.8734,-4.2124,-1.0432;-6.2653,1.3134,.9417;-5.5258,1.8559,2.4464;-6.2108,3.0318,1.3291; 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6.699326 6.781444 3.524286 8.003117 8.731816 8.971343 1.459887 2.467904 0.000000 3.011620 4.359620 5.422927 6.177262 4.757926 5.383872 5.982606 7.319620 3.901729 8.597266 9.187904 9.738857 2.549835 1.497748 2.987084 0.000000 3.407682 3.424910 5.658478 6.132919 5.042898 5.200646 6.715248 7.490845 3.731312 8.593206 8.820848 9.919496 2.443677 1.334209 3.509950 2.524627 0.000000 4.749708 4.625822 6.521232 7.198321 6.172142 5.797201 7.473936 8.612318 4.986239 9.684784 9.809569 11.056966 3.886257 2.542011 4.841595 3.134141 1.493268 0.000000 3.364281 5.163976 6.881973 6.863978 5.524823 7.437382 7.576443 7.576529 4.611756 8.794045 9.627401 9.633574 2.659847 3.514685 1.200203 3.750929 4.539914 5.770963 0.000000 5.874469 5.766034 7.963617 8.526777 7.503993 7.255768 8.963253 9.927690 6.212757 10.982930 11.075065 12.350599 4.761267 3.566070 5.460333 4.179525 2.499171 1.526588 6.213252 0.000000 3.993364 2.664287 2.179196 1.085613 2.193959 2.683984 3.483642 2.183004 2.721051 2.798058 2.836815 4.263157 5.036507 5.717238 6.126679 6.476233 5.993034 7.039252 7.137958 8.294446 0.000000 2.417969 3.274808 2.204520 2.215210 1.084914 3.505297 2.652246 2.729011 2.159273 4.065038 5.063866 5.001469 3.856931 4.637149 4.455221 4.810096 5.553960 6.718790 5.231602 8.026553 3.089665 0.000000 5.183050 4.111558 2.135974 3.099561 3.515734 1.091997 2.715189 4.146652 4.111017 4.697042 4.519729 6.040486 6.144877 6.065923 7.416996 6.377381 6.175371 6.640334 8.519592 8.093670 3.150451 4.320678 0.000000 4.048571 3.425259 2.159097 3.454741 3.069152 1.092240 2.825041 4.733133 3.276824 5.646870 5.771086 6.988409 4.856743 4.526767 6.117719 4.690168 4.714276 5.131670 7.219453 6.636967 3.651872 3.795492 1.760382 0.000000 4.040675 2.511115 2.181123 2.727776 2.860741 1.087751 3.476513 4.136020 2.862091 4.853634 4.678148 6.325761 4.788162 4.796468 6.156673 5.449779 4.767668 5.404760 7.316312 6.774141 2.404445 3.891300 1.754594 1.763370 0.000000 5.504393 5.293721 2.149984 3.043844 3.446861 2.807865 1.092273 3.259786 4.717764 3.869728 4.366671 4.773411 6.808278 6.998212 7.746143 6.960063 7.549640 8.221052 8.646004 9.724355 3.796683 3.638298 2.560509 3.247477 3.774186 0.000000 4.575227 4.992413 2.177925 2.781382 2.689083 3.475930 1.089559 2.749367 4.094369 3.752686 4.756163 4.469326 5.981682 6.405629 6.658537 6.276486 7.219158 8.102163 7.409833 9.555675 3.825208 2.365989 3.746537 3.801007 4.333363 1.760487 0.000000 4.555775 4.883936 2.151431 3.482547 3.073788 2.742482 1.091876 4.060531 4.114647 5.053651 5.715585 5.999420 5.778316 5.775668 6.629268 5.472700 6.465333 7.077474 7.489165 8.585520 4.311871 3.079698 2.993975 2.608977 3.779015 1.762501 1.759625 0.000000 4.638345 4.780857 3.025081 2.190430 2.716892 4.466555 3.097368 1.086499 4.019912 2.078639 3.472098 2.632279 6.022305 6.938714 6.566171 7.223128 7.716518 8.886948 7.232441 10.197235 3.071760 2.420394 4.837251 5.173379 4.855668 3.506700 2.460772 4.040987 0.000000 7.475831 6.333821 4.582792 3.795126 5.287388 5.065033 4.883103 3.213186 6.299765 2.140312 1.093391 2.789440 8.659080 9.307455 9.640562 9.877330 9.580678 10.477530 10.550437 11.789574 3.682745 5.767868 4.659111 6.113893 5.170578 4.351915 5.027752 5.911941 4.093492 0.000000 6.131365 4.718445 3.602002 2.654780 4.133326 3.916512 4.416420 2.692475 4.871591 2.177980 1.088585 3.483954 7.185281 7.824336 8.256400 8.550669 7.995500 8.917431 9.233737 10.169279 2.153771 4.844684 3.755536 5.008296 3.748129 4.185118 4.732179 5.397665 3.769806 1.758733 0.000000 7.195292 5.951829 5.032802 3.820246 5.275396 5.598680 5.684245 3.233143 6.041672 2.145962 1.093196 2.783130 8.255850 9.107982 9.155079 9.875659 9.351332 10.393882 10.012788 11.578874 3.445334 5.777789 5.477410 6.681352 5.431879 5.447932 5.721017 6.744798 4.118063 1.748787 1.763157 0.000000 7.873392 7.419712 5.360677 4.517746 5.726687 6.401157 5.168517 3.190096 6.995817 2.149960 2.798625 1.093556 9.210886 10.060662 9.872093 10.418238 10.643105 11.701530 10.562172 13.043713 4.911700 5.719912 6.202081 7.322182 6.755077 4.785803 4.758649 6.207645 3.392214 2.618281 3.806035 3.139484 0.000000 7.590314 7.078986 5.735715 4.524496 5.699857 6.816292 5.919347 3.199149 6.747166 2.150237 2.794605 1.093444 8.814982 9.857996 9.381296 10.398659 10.418367 11.607760 10.008534 12.834324 4.721629 5.715189 6.824982 7.786730 6.941460 5.790704 5.475441 6.992921 3.412142 3.149169 3.799600 2.607014 1.750404 0.000000 6.864859 6.818561 5.033670 4.081042 4.965053 6.340464 4.878945 2.600784 6.208867 2.161586 3.473266 1.090156 8.204391 9.199078 8.659492 9.511442 9.936252 11.117247 9.219189 12.411169 4.669753 4.702554 6.432598 7.167230 6.696607 4.865315 4.197676 5.876253 2.294978 3.789377 4.322565 3.784955 1.765709 1.765314 0.000000 2.084866 2.406816 5.128614 5.020556 3.969621 5.254110 6.312476 6.132002 2.545868 7.213158 7.617601 8.392394 1.093656 2.147618 2.083694 3.475411 2.521458 4.008041 3.177308 4.719114 4.884693 4.345065 6.316027 5.206975 4.771850 7.225456 6.518212 6.403026 6.256099 8.548456 6.971312 7.972932 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3.344209 4.729696 4.338800 5.211928 5.152794 6.809829 6.944663 7.763177 6.706928 7.604554 8.262115 8.676883 9.783712 3.834374 3.676075 2.600837 3.212610 3.804088 0.000000 4.595673 5.029111 2.186134 2.817812 2.713917 3.491083 1.091135 2.834723 4.116935 4.060932 5.251509 4.727042 6.025684 6.431063 6.721142 6.149689 7.332528 8.220066 7.488587 9.676110 3.857317 2.405575 3.786281 3.784708 4.341848 1.769169 0.000000 4.504341 4.909853 2.153462 3.506169 3.078588 2.745301 1.094792 4.129991 4.105592 5.377635 6.299856 6.274870 5.739298 5.717284 6.581161 5.215561 6.530047 7.157266 7.439938 8.658145 4.319027 3.091410 3.045770 2.567400 3.766732 1.769939 1.766238 0.000000 4.893333 4.913102 2.891941 2.183250 2.808568 4.332334 2.859064 1.087048 4.182452 2.080703 3.488559 2.635703 6.318557 7.130135 6.967863 7.267206 7.940007 9.053750 7.701992 10.419169 3.113186 2.583553 4.628403 5.038105 4.782068 3.195921 2.239798 3.839058 0.000000 7.335490 5.996375 5.045970 3.855949 5.343478 5.600576 5.700161 3.241706 6.119083 2.147818 1.096824 2.781119 8.407509 9.146511 9.393840 9.773907 9.423096 10.395848 10.313027 11.660294 3.528273 5.865577 5.414588 6.685935 5.482176 5.447532 5.753913 6.758804 4.116287 0.000000 5.832796 4.300309 4.008731 2.718318 4.076369 4.445860 5.052283 2.721303 4.571301 2.187996 1.090233 3.494147 6.782992 7.512396 7.836038 8.262425 7.724632 8.730190 8.809719 9.949984 2.047277 4.779839 4.521138 5.512230 4.102889 5.069659 5.240722 6.020023 3.796987 1.768372 0.000000 6.732985 5.510724 5.310117 3.854676 5.090359 6.032241 6.162043 3.240978 5.641481 2.147998 1.096811 2.781992 7.699968 8.665642 8.531591 9.441847 8.978032 10.118657 9.355666 11.263866 3.475453 5.520799 6.156494 7.070424 5.756881 6.212072 6.064921 7.194355 4.115088 1.756595 1.768801 0.000000 7.918695 7.268715 5.597206 4.539923 5.807711 6.633777 5.657971 3.207191 6.958687 2.156662 2.793117 1.097051 9.215121 10.086531 9.941096 10.446048 10.666497 11.746459 10.682110 13.079563 4.823959 5.874023 6.496474 7.594772 6.871428 5.392430 5.269996 6.737174 3.408946 2.594352 3.802551 3.133907 0.000000 7.363154 6.873242 5.835953 4.538332 5.574882 7.001903 6.122306 3.205531 6.542012 2.156174 2.793565 1.097096 8.573706 9.651986 9.129650 10.135261 10.275055 11.501619 9.759835 12.727184 4.785355 5.528568 7.126703 7.935104 7.092558 6.163312 5.606827 7.173282 3.406065 3.133996 3.803259 2.595792 1.757522 0.000000 6.962867 6.810475 5.054574 4.090385 4.993797 6.367995 4.936194 2.611916 6.236880 2.171264 3.483368 1.092802 8.328114 9.282312 8.866441 9.509289 10.046980 11.210583 9.489854 12.535358 4.696160 4.760184 6.454544 7.188581 6.723214 4.936848 4.265758 5.944284 2.297242 3.785573 4.339316 3.786721 1.774218 1.774219 0.000000 2.086101 2.390620 5.119205 5.033187 3.966720 5.198760 6.303722 6.152467 2.539264 6.997713 7.117175 8.247647 1.091419 2.155223 2.091799 3.482920 2.533021 4.027501 3.189919 4.782116 4.861091 4.341808 6.251461 5.174117 4.651668 7.215429 6.532384 6.358270 6.521147 8.099062 6.405041 7.280863 9.134205 8.416624 8.393326 0.000000 3.276375 4.959109 5.889015 6.638642 5.162153 5.926110 6.335880 7.721439 4.378254 8.942566 9.529723 10.047959 2.798698 2.152494 2.754936 1.095263 3.272410 3.946461 3.247421 4.757948 6.960064 5.076610 6.931797 5.244425 5.977609 7.333572 6.554974 5.768054 7.638382 10.416980 8.929968 9.972985 10.906155 10.481952 9.828009 3.811509 0.000000 3.980487 4.967657 5.814102 6.776730 5.475663 5.407959 6.321257 8.043587 4.665096 9.253276 9.689061 10.491017 3.504153 2.167658 4.047673 1.089389 2.716905 2.771411 4.780355 3.806165 6.961058 5.677142 6.299500 4.551106 5.419557 7.169839 6.815191 5.656912 8.095200 10.469510 8.961950 10.249275 11.235275 11.029678 10.368303 4.310472 1.768087 0.000000 2.672149 4.013000 4.323845 5.287488 3.904839 4.266897 4.740823 6.445865 3.365757 7.705097 8.299554 8.865458 2.843746 2.148496 3.491676 1.095160 3.224550 3.878682 4.335635 5.135254 5.651670 3.978595 5.231154 3.526499 4.464000 5.681572 5.122197 4.140565 6.402188 9.096268 7.687067 8.882335 9.629656 9.427022 8.674660 3.800740 1.759186 1.767998 0.000000 3.678879 3.236373 5.947540 6.167203 5.257090 5.444638 7.175393 7.513405 3.831307 8.350464 8.255988 9.742607 2.585876 2.079430 3.641016 3.495583 1.089433 2.187600 4.658190 2.834308 5.800784 5.868193 6.380561 5.207607 4.740759 7.955262 7.685260 7.063372 7.997469 9.101316 7.355229 8.537871 10.502240 10.017629 9.978567 2.185704 4.140854 3.793275 4.098939 0.000000 4.997459 5.148397 6.565071 7.421342 6.368232 5.756393 7.352436 8.836082 5.330010 9.907819 10.045196 11.285084 4.234299 2.731170 5.068494 2.768467 2.155820 1.092032 5.919914 2.164949 7.312494 6.861243 6.535518 4.981483 5.460565 8.056580 8.029782 6.810466 9.116771 10.761728 9.161016 10.586396 11.956531 11.798636 11.345624 4.605101 3.558902 2.055079 3.445652 3.090408 0.000000 5.219845 4.603316 6.429697 7.080426 6.305930 5.424096 7.475131 8.549175 5.171972 9.455281 9.335747 10.913599 4.475429 3.244134 5.591379 3.908836 2.118507 1.097566 6.592758 2.156813 6.723032 7.023743 6.114908 4.889628 4.841862 8.066094 8.240728 7.142183 9.029621 9.994274 8.355821 9.838851 11.518354 11.383697 11.141505 4.451683 4.822511 3.528188 4.417225 2.497240 1.755850 0.000000 4.391579 6.231646 7.857613 7.897207 6.511666 8.396849 8.453834 8.568944 5.663997 9.525598 10.109388 10.357052 3.729943 4.532322 2.268967 4.731413 5.460529 6.627792 1.066554 6.891316 8.178883 6.129396 9.483968 8.132583 8.248264 9.540037 8.255197 8.273061 8.441233 11.171133 9.714275 10.147388 11.402651 10.400421 10.127689 4.211580 3.950253 5.570817 5.204675 5.623032 6.767258 7.532162 0.000000 5.979047 6.268445 8.422575 8.986105 7.857438 7.799098 9.351968 10.345969 6.560669 11.330652 11.374118 12.687942 4.713762 3.578027 5.065397 4.061991 2.804947 2.181678 5.597049 1.094350 8.783263 8.265813 8.676641 7.184457 7.321953 10.161371 9.884517 8.909987 10.658728 12.200067 10.484722 11.712838 13.464099 13.023853 12.788957 4.830664 4.337771 3.664870 5.081152 3.225331 2.521870 3.073535 6.229925 0.000000 6.148367 5.807866 8.303140 8.688117 7.789582 7.545347 9.436999 10.082581 6.413802 10.916040 10.730373 12.337338 4.912798 3.971055 5.571208 4.905963 2.762595 2.185480 6.288545 1.094742 8.279021 8.384291 8.353821 7.112712 6.858898 10.157776 10.043598 9.157234 10.565977 11.507299 9.766941 11.017686 13.055750 12.626178 12.587909 4.661280 5.418411 4.655286 5.778502 2.639436 3.080505 2.522711 7.038712 1.769209 0.000000 6.907207 6.733430 8.728641 9.382030 8.438759 7.823467 9.682312 10.822476 7.205629 11.760813 11.669152 13.191722 5.811290 4.527008 6.472815 4.976295 3.464734 2.181366 7.167010 1.094186 9.069466 9.008190 8.541582 7.187729 7.296303 10.348876 10.373143 9.228981 11.230901 12.382618 10.699889 12.089108 13.862405 13.600712 13.372212 5.832423 5.525217 4.353402 5.826657 3.822213 2.505735 2.485457 7.888480 1.771825 1.769647 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:-.8369,1.1871,.3225;-.1858,-.2634,-1.2862;1.787,-1.1269,1.0542;2.5314,-.3954,-.0387;1.2718,.2345,.5619;1.0398,-2.3928,.6817;2.3371,-1.1528,2.4679;3.8421,.2603,.1659;.045,.3312,-.2509;4.87,.2933,-.6975;4.8754,-.3449,-2.0621;6.1512,1.0063,-.3446;-2.1584,1.3101,-.3078;-3.0688,.1853,.1607;-2.6541,2.6365,.0535;-3.2419,.0742,1.6511;-3.6165,-.6108,-.7654;-4.5574,-1.7616,-.5601;-3.0981,3.7174,.3371;-5.9213,-1.5101,-1.2234;2.3569,-.8113,-1.024;1.4089,1.0533,1.2576;1.704,-3.2557,.7974;.1787,-2.5417,1.3422;.6808,-2.3775,-.3475;3.0885,-1.9437,2.5655;2.8003,-.2091,2.7601;1.5325,-1.3652,3.1793;3.9727,.7657,1.1194;5.6948,-1.0701,-2.1377;3.9476,-.86,-2.3119;5.0598,.4124,-2.8338;7.0026,.3151,-.3766;6.3672,1.7992,-1.0714;6.1131,1.456,.6506;-2.026,1.259,-1.39;-3.6018,1.019,2.0722;-3.9456,-.7094,1.9297;-2.283,-.1436,2.1331;-3.3764,-.4079,-1.8084;-4.6988,-1.9796,.5006;-4.1077,-2.6573,-1.0075;-3.4882,4.6779,.5875;-6.4212,-.6476,-.7719;-5.809,-1.31,-2.2939;-6.5755,-2.3799,-1.1109; 0.5682800 0.1426742 0.1336506 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= 603 603 603 603 603 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= 1.94D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.10D-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= 605 605 605 605 605 MxSgAt= 46 MxSgA2= 46. 1 1.69142678e-01 -1.79294192e-01 8.44531019e-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 0.002323657 -0.006273762 -0.011496798 -0.001731181 0.006660428 0.014375272 0.000609527 0.006452181 -0.003033582 0.006177032 -0.001731514 0.006052059 -0.005419236 -0.006659403 -0.002493531 -0.001412390 0.003566652 0.002203203 0.001283577 -0.000157028 -0.004293192 -0.001740599 -0.001842963 -0.001125867 0.011031091 0.000749238 -0.004995381 0.001077296 -0.000538172 0.000361254 -0.000158669 0.002688434 0.002748563 0.002413869 -0.002327642 -0.001408702 -0.011246755 -0.004186966 0.004420536 -0.000934618 0.001437809 -0.000412454 0.000174443 -0.000565986 0.001953645 -0.001012618 0.001870229 -0.004104551 0.000044801 0.000356828 0.002429627 0.001281723 0.002179164 -0.001785301 -0.002123940 -0.004061850 -0.001859103 -0.003674696 0.000636619 0.001793678 -0.001185919 0.000070595 -0.000572026 -0.001473759 0.000200672 0.000993902 0.001962649 0.001237216 -0.000577750 -0.001724737 0.000270031 -0.001504084 -0.001150408 -0.001849946 0.001398017 0.001631240 0.001333452 0.000592985 0.000520214 -0.001276042 -0.000067841 -0.001796634 0.001062465 -0.000893377 -0.000264204 -0.000172935 -0.000781358 0.001951274 0.001148004 -0.001080567 -0.001439935 0.000624663 0.000043570 0.000887519 -0.001672365 0.001645676 0.001737538 0.001712779 -0.000453268 0.000690043 -0.001060783 0.002162438 -0.000773564 -0.001046908 -0.001396033 0.002299142 0.000818306 -0.001035015 -0.000786460 -0.001910181 -0.000061991 -0.000631798 0.001402884 0.000316087 0.002467368 -0.000809411 -0.000086833 0.000425336 0.000028864 0.000986731 -0.000114657 -0.000000943 -0.001228252 0.001141730 0.001539154 0.001133576 0.000187924 0.000510043 0.000261724 -0.000920403 -0.001943954 -0.001191679 0.000610085 -0.000691400 0.002202173 -0.001211896 0.002223442 -0.000136177 0.014375272 0.002981229 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.212508360022 -852.212510143668 -0.000001783646 -852.212510133147 0.000000010521 -852.212510169740 -0.000000036592 -852.212510170585 -0.000000000846 -852.212510170875 -0.000000000290 -852.212510170865 0.000000000010 -852.212510170925 -0.000000000060 -852.212510171 8 8.482646268912e+02 -5.024926885129e+03 1.802824092721e+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) PT200104.500S 2024-10-10T03:26:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 0.132101 -0.327204 0.378568 0.396992 0.093757 -0.632969 -0.592090 -0.035704 -0.627184 0.034039 -0.791713 -0.635653 -0.366610 0.828461 0.368177 -0.733273 -0.312552 -0.300442 -0.465863 -0.577202 0.174545 0.181923 0.158210 0.156900 0.163336 0.155803 0.149406 0.158783 0.134920 0.160598 0.147100 0.158525 0.155157 0.155181 0.146754 0.213225 0.175506 0.152103 0.169137 0.148774 0.142131 0.163289 0.200747 0.147334 0.147509 0.149470 -0.00000 -19.17365 -19.11762 -10.30970 -10.26108 -10.19813 -10.18624 -10.18543 -10.18386 -10.18278 -10.17665 -10.17534 -10.17053 -10.16600 -10.16082 -10.15951 -10.15763 -10.15598 -10.15573 -10.15484 -10.15484 -1.11211 -1.02767 -0.88375 -0.83684 -0.80592 -0.78990 -0.75416 -0.73996 -0.72254 -0.69615 -0.68872 -0.68645 -0.68408 -0.64343 -0.61375 -0.56900 -0.55085 -0.54318 -0.53568 -0.52946 -0.49889 -0.49746 -0.49453 -0.47230 -0.46650 -0.45265 -0.44546 -0.43386 -0.42926 -0.42600 -0.42326 -0.41081 -0.40558 -0.39711 -0.39108 -0.38349 -0.37927 -0.37877 -0.37751 -0.37152 -0.36865 -0.36541 -0.36232 -0.35133 -0.34653 -0.33462 -0.32795 -0.31998 -0.31737 -0.30469 -0.29251 -0.28351 -0.27965 -0.24971 -0.22655 -0.01550 -0.01220 0.00317 0.01169 0.01325 0.01671 0.01998 0.02155 0.02713 0.03088 0.03714 0.03946 0.04026 0.04322 0.04694 0.05046 0.05186 0.05609 0.05654 0.06280 0.06598 0.06636 0.07225 0.07480 0.07677 0.08048 0.08464 0.08579 0.08999 0.09178 0.09480 0.10008 0.10431 0.10611 0.11203 0.11555 0.11696 0.12082 0.12344 0.12597 0.12934 0.13344 0.13420 0.13751 0.14031 0.14144 0.14474 0.15201 0.15258 0.15866 0.16058 0.16479 0.16587 0.16934 0.17405 0.17609 0.18103 0.18328 0.18504 0.18738 0.19010 0.19398 0.19505 0.19780 0.20162 0.20278 0.20440 0.20821 0.21131 0.21636 0.21905 0.22387 0.22502 0.22769 0.22931 0.23329 0.23507 0.23905 0.24084 0.24389 0.24579 0.24796 0.24839 0.24958 0.25513 0.25675 0.26150 0.26340 0.26673 0.27036 0.27231 0.27424 0.27779 0.28033 0.28386 0.28685 0.29002 0.29309 0.29556 0.29946 0.30305 0.30765 0.31161 0.31340 0.31542 0.32175 0.32531 0.32937 0.33489 0.34494 0.34859 0.35253 0.35692 0.36190 0.36879 0.37371 0.37691 0.38223 0.38840 0.39314 0.40606 0.41266 0.42054 0.42513 0.42819 0.42933 0.43654 0.44503 0.45247 0.45742 0.46234 0.46604 0.47238 0.48319 0.48522 0.49472 0.50761 0.51645 0.51809 0.52648 0.53444 0.53540 0.54399 0.54858 0.56384 0.56871 0.57367 0.57886 0.58740 0.59279 0.59747 0.60161 0.61077 0.61595 0.61877 0.62445 0.62871 0.62927 0.63421 0.64018 0.64272 0.65464 0.65983 0.66337 0.66620 0.66872 0.67336 0.67703 0.67990 0.68418 0.68612 0.69326 0.69583 0.69742 0.69948 0.70626 0.70877 0.71233 0.71592 0.71739 0.72425 0.72635 0.73020 0.73384 0.73913 0.74150 0.74501 0.74986 0.75419 0.75669 0.76512 0.76754 0.77140 0.77937 0.78738 0.79634 0.79897 0.79981 0.80816 0.81729 0.82152 0.82514 0.84268 0.84649 0.85914 0.88010 0.88792 0.90033 0.91026 0.91421 0.92204 0.93359 0.94351 0.95609 0.96843 0.98327 0.99206 1.00069 1.00511 1.01014 1.02506 1.03458 1.03754 1.04483 1.07854 1.08752 1.09643 1.10207 1.10955 1.12810 1.14510 1.14820 1.15501 1.17502 1.18363 1.19183 1.20771 1.22912 1.23558 1.24827 1.25655 1.26776 1.27560 1.28835 1.29976 1.31427 1.32896 1.33577 1.34439 1.35600 1.37279 1.38055 1.39646 1.40193 1.41790 1.42298 1.43546 1.44066 1.45313 1.45851 1.46591 1.47163 1.47315 1.47481 1.48211 1.48645 1.49773 1.50322 1.50796 1.50975 1.51610 1.52525 1.52955 1.54353 1.55135 1.56503 1.56962 1.57797 1.58172 1.58531 1.58871 1.59425 1.59929 1.60505 1.61447 1.61848 1.62573 1.62843 1.63693 1.63861 1.64870 1.65259 1.65979 1.67076 1.68424 1.69236 1.69742 1.70649 1.71066 1.71645 1.72178 1.73076 1.73171 1.73927 1.75064 1.75446 1.76071 1.76820 1.76961 1.78056 1.78668 1.79149 1.80007 1.81472 1.81844 1.82752 1.83399 1.84573 1.85633 1.86446 1.86931 1.88841 1.89523 1.90680 1.90913 1.91703 1.93260 1.95182 1.96271 1.96855 1.98193 1.98666 2.00792 2.01464 2.02484 2.04027 2.05001 2.05341 2.06326 2.07213 2.08006 2.08451 2.10026 2.10956 2.12183 2.13519 2.13774 2.14791 2.14962 2.17024 2.17902 2.18420 2.19030 2.20799 2.21987 2.23767 2.24217 2.27306 2.28840 2.31560 2.32728 2.34763 2.35216 2.35615 2.37307 2.38975 2.42243 2.42621 2.43427 2.44061 2.45075 2.46368 2.46743 2.47143 2.48005 2.48137 2.49651 2.51145 2.51616 2.52124 2.53064 2.53458 2.54133 2.55008 2.55217 2.55526 2.55877 2.56775 2.56920 2.57917 2.58519 2.60043 2.61636 2.61770 2.62020 2.62982 2.63589 2.63820 2.64768 2.65757 2.66471 2.66792 2.67518 2.68663 2.69252 2.69981 2.70751 2.72111 2.73057 2.74442 2.75758 2.76155 2.76568 2.77274 2.77810 2.80041 2.80696 2.82841 2.84065 2.86022 2.86285 2.86601 2.87922 2.88573 2.89734 2.91098 2.91583 2.93431 2.95174 2.96782 2.97677 2.98200 2.98946 3.00682 3.01298 3.03661 3.04840 3.05947 3.06569 3.08028 3.09194 3.10201 3.11181 3.12928 3.13518 3.16214 3.17272 3.18670 3.21629 3.22184 3.24347 3.27815 3.30075 3.31484 3.33459 3.36094 3.37581 3.40853 3.43239 3.46362 3.58435 3.58588 3.63800 3.66090 3.68221 3.70339 3.71003 3.76829 3.80325 3.81120 3.81481 3.81894 3.82329 3.82870 3.83463 3.84048 3.84389 3.85328 3.85625 3.89450 3.92469 4.03681 4.08230 4.10155 4.15242 4.19650 4.22779 4.27764 4.28951 4.31758 4.40711 4.45906 4.56672 4.59872 5.12220 5.13166 5.29766 5.38447 5.65518 5.90434 23.55613 23.69671 23.71651 23.80886 23.84354 23.87710 23.89487 23.90306 23.93990 23.97670 23.97856 23.99195 23.99535 24.00194 24.01578 24.24928 24.26864 25.13285 49.93571 50.02599 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 0.102399 -0.321185 0.254492 0.583151 -0.017711 -0.598478 -0.573082 -0.173458 -0.638515 0.175044 -0.768453 -0.643854 -0.245192 0.850920 0.191097 -0.749267 -0.367862 -0.294467 -0.356207 -0.584660 0.165848 0.186030 0.160125 0.155673 0.159166 0.159758 0.149050 0.161353 0.129249 0.161317 0.149950 0.160384 0.157764 0.156214 0.148084 0.211175 0.173333 0.153721 0.170034 0.148762 0.143401 0.164895 0.202440 0.148436 0.148608 0.150521 -0.00000 1.05150224e-01 -2.41265918e-01 7.63297568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2673 -0.6132 1.9401 2.0522 -107.3533 -118.2093 -122.6266 0.4026 -1.2822 -0.0902 8.7097 -2.1462 -6.5635 0.4026 -1.2822 -0.0902 19.5055 31.5202 0.4741 -33.0226 0.3809 -8.1013 5.2272 -1.6871 9.1314 -4.4334 -9055.8687 -1492.3856 -1120.0885 67.7569 -127.2507 -179.5097 58.2513 5.1495 -5.1862 -1695.7584 -1691.0340 -478.1901 43.3023 -35.0700 20.0051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.2125102 3.058E-9 2.97E-6 6.3852133,-1.4601201,-4.9250933,-1.109927,0.5741018,0.0824003 C01 [X(C18H26O2)] 0.10748 0.2765158 -0.7509168 -0.000009732 -0.000003497 0.000006613 -0.000001209 0.000002683 0.000002677 0.000005928 -0.000005992 -0.000008309 0.000007589 -0.000002550 0.000001412 -0.000010666 0.000004205 0.000004034 -0.000001204 0.000002157 0.000001955 -0.000002138 -0.000000704 0.000000408 -0.000000031 0.000005202 0.000000999 0.000005357 -0.000000839 -0.000004309 -0.000002814 -0.000002300 -0.000001021 0.000000801 0.000001471 0.000001983 0.000000378 -0.000003546 0.000002230 0.000013128 -0.000006712 -0.000004238 -0.000004623 0.000005849 0.000001472 -0.000001164 0.000001202 0.000004990 0.000001482 -0.000001984 -0.000001913 0.000001827 -0.000002082 0.000001046 0.000000906 0.000002263 -0.000001680 -0.000000302 -0.000000869 0.000003097 -0.000001119 0.000000581 0.000000290 -0.000002117 0.000001980 -0.000000352 0.000000403 -0.000000546 -0.000000206 0.000000522 -0.000000598 -0.000003053 0.000000042 -0.000000518 -0.000002763 -0.000000090 -0.000000087 -0.000003059 -0.000001661 -0.000001105 -0.000003204 0.000000498 -0.000002752 -0.000000717 -0.000001987 -0.000003948 -0.000001380 -0.000000045 -0.000001407 -0.000000333 0.000000052 0.000003564 -0.000002186 0.000000482 0.000002892 -0.000001526 0.000001838 0.000002661 -0.000000995 0.000000370 0.000001444 -0.000001275 0.000000416 0.000001859 0.000000992 0.000000127 0.000000075 -0.000000029 -0.000000733 0.000001802 0.000002247 -0.000000989 -0.000002140 0.000001977 -0.000000546 -0.000001751 -0.000000036 -0.000000574 -0.000002096 0.000000822 0.000000668 0.000002031 0.000000479 -0.000000229 -0.000000321 -0.000000688 -0.000000221 0.000000984 -0.000001346 0.000000097 -0.000000869 0.000005533 0.000000287 0.000000601 0.000000303 0.000000722 0.000002242 0.000000137 0.000000273 0.000001465 -0.000001078 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:-.9042,-1.0222,-.3779;-.0735,.2589,1.2907;1.9101,1.0735,-1.0581;2.6093,.2092,-.0345;1.2793,-.2607,-.6296;1.2987,2.3792,-.5882;2.4221,1.1337,-2.4849;3.8448,-.5538,-.3195;.0711,-.2903,.2155;4.8875,-.7368,.5067;4.9909,-.1868,1.9053;6.084,-1.5449,.0713;-2.2142,-1.0579,.2867;-3.024,.1746,-.0855;-2.845,-2.3068,-.1351;-3.2254,.3927,-1.5605;-3.4675,.9608,.9028;-4.2981,2.2059,.7957;-3.3985,-3.3214,-.4668;-5.6617,2.0444,1.4872;2.5022,.5787,.9786;1.3182,-1.0445,-1.3761;2.0396,3.1808,-.6748;.4386,2.6491,-1.2106;.9675,2.335,.4495;3.2434,1.8544,-2.5606;2.7841,.17,-2.8467;1.623,1.4645,-3.1562;3.9005,-1.0099,-1.3046;5.8781,.4516,1.9964;4.1241,.3976,2.2148;5.122,-1.004,2.625;6.9986,-.9407,.1159;6.2419,-2.3977,.7432;5.9761,-1.9272,-.9467;-2.0486,-1.0859,1.3652;-3.6858,-.4863,-2.0241;-3.8574,1.255,-1.7699;-2.2632,.5478,-2.0598;-3.2203,.6726,1.9239;-4.4462,2.5009,-.2452;-3.7524,3.0259,1.2799;-3.8861,-4.2235,-.7601;-6.2544,1.2625,1.0025;-5.5406,1.7695,2.5399;-6.2317,2.9775,1.4469; Gaussian 16 GINC-HAMILTON34 APULGAR Optimization Empenthrin_EZ CONF74 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:-.9042,-1.0222,-.3779;-.0735,.2589,1.2907;1.9101,1.0735,-1.0581;2.6093,.2092,-.0345;1.2793,-.2607,-.6296;1.2987,2.3792,-.5882;2.4221,1.1337,-2.4849;3.8448,-.5538,-.3195;.0711,-.2903,.2155;4.8875,-.7368,.5067;4.9909,-.1868,1.9053;6.084,-1.5449,.0713;-2.2142,-1.0579,.2867;-3.024,.1746,-.0855;-2.845,-2.3068,-.1351;-3.2254,.3927,-1.5605;-3.4675,.9608,.9028;-4.2981,2.2059,.7957;-3.3985,-3.3214,-.4668;-5.6617,2.0444,1.4872;2.5022,.5787,.9786;1.3182,-1.0445,-1.3761;2.0396,3.1808,-.6748;.4386,2.6491,-1.2106;.9675,2.335,.4495;3.2434,1.8544,-2.5606;2.7841,.17,-2.8467;1.623,1.4645,-3.1562;3.9005,-1.0099,-1.3046;5.8781,.4516,1.9964;4.1241,.3976,2.2148;5.122,-1.004,2.625;6.9986,-.9407,.1159;6.2419,-2.3977,.7432;5.9761,-1.9272,-.9467;-2.0486,-1.0859,1.3652;-3.6858,-.4863,-2.0241;-3.8574,1.255,-1.7699;-2.2632,.5478,-2.0598;-3.2203,.6725,1.9239;-4.4462,2.5009,-.2452;-3.7524,3.0259,1.2799;-3.8861,-4.2235,-.7601;-6.2544,1.2625,1.0025;-5.5406,1.7695,2.5399;-6.2317,2.9775,1.4469; Optimization Empenthrin_EZ CONF74 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 1.3561 1.4693 1.216 1.5111 1.5367 1.5164 1.5171 1.531 1.4798 1.0837 1.4747 1.0831 1.0951 1.0954 1.0901 1.0953 1.0911 1.0948 1.3428 1.087 1.5065 1.5081 1.0968 1.0902 1.0968 1.0971 1.0971 1.0928 1.521 1.4614 1.0914 1.5046 1.3384 1.2024 1.0953 1.0894 1.0952 1.5006 1.0894 1.5374 1.092 1.0976 1.0666 1.0944 1.0947 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46 117.1549 117.9782 120.236 119.7131 115.7996 113.1614 123.4241 113.1097 119.4866 112.465 115.9976 120.9017 114.9246 119.6802 117.3066 114.1935 109.4515 110.6496 112.4916 107.8125 108.0963 108.1956 110.1284 112.8742 110.0185 108.0248 107.8302 107.8026 126.8775 115.7018 117.4208 123.0324 110.447 126.5179 125.0795 120.7657 114.1548 110.1909 113.8697 110.206 107.911 106.4072 107.9501 110.7716 110.7298 112.211 106.4523 108.2307 108.2275 110.1388 105.9612 108.199 113.0815 110.0873 109.1915 115.3811 118.1422 126.4694 110.7927 112.3833 110.4795 108.0592 106.8593 108.0587 128.1782 117.4832 114.3311 111.8229 111.5417 108.254 109.6828 108.7297 106.6246 110.8672 111.1464 110.8521 107.8395 108.1125 107.8902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 35 37 35 -1 -1 -2 -2 179.582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8021 181.9128 179.8773 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 4.347 -175.0861 82.8217 -154.5493 -37.5523 -142.131 6.3702 3.4706 151.9718 1.0478 144.6398 -140.1107 3.4813 90.2029 -151.1254 -29.98 160.1581 -81.1703 39.9751 -57.7324 60.9393 -177.9153 -83.1195 37.6984 158.1547 -152.3157 -31.4978 88.9585 64.016 -175.1662 -54.7099 135.5877 -10.0122 -5.5567 -151.1565 141.6248 -38.4466 -145.8875 34.0411 -6.0547 173.8739 125.1057 -54.3029 -165.3404 15.2509 -18.7315 161.8598 0.0375 179.9915 -179.8901 0.064 -121.5199 -0.1169 121.3482 58.5234 179.9264 -58.6085 121.1784 -120.9545 0.0952 -58.8628 59.0043 -179.946 55.9296 -123.1512 -62.4074 118.5117 175.1592 -3.9217 55.7752 176.7722 -62.4523 -125.2327 -4.2357 116.5399 -178.8335 0.1044 2.1992 -178.8629 117.2822 -5.9567 -122.9626 -61.6837 175.0775 58.0715 -62.993 56.9394 176.9257 61.2919 -178.7757 -58.7894 177.5317 -62.5359 57.4504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00066 0.00096 0.00121 0.00162 0.00169 0.00228 0.00239 0.00263 0.00273 0.00613 0.01425 0.01468 0.01719 0.01878 0.01942 0.01948 0.01994 0.02133 0.02484 0.02647 0.02814 0.02973 0.03299 0.03476 0.04084 0.04335 0.04400 0.04459 0.04548 0.04561 0.04568 0.04668 0.04792 0.05210 0.05472 0.05512 0.05574 0.05785 0.05788 0.05924 0.06066 0.06315 0.06385 0.07601 0.07987 0.08624 0.09166 0.09478 0.10731 0.11001 0.11888 0.11926 0.11994 0.12053 0.12069 0.12192 0.12429 0.12913 0.13085 0.13645 0.13797 0.14026 0.14132 0.14209 0.14268 0.14443 0.14534 0.14614 0.14812 0.15514 0.15641 0.16042 0.16340 0.17045 0.17071 0.17975 0.18871 0.19545 0.20535 0.21236 0.21726 0.22280 0.22976 0.23112 0.25345 0.25509 0.26487 0.27361 0.28318 0.29605 0.29923 0.30902 0.31634 0.31813 0.32191 0.32217 0.32225 0.32343 0.32699 0.32712 0.32820 0.32891 0.32921 0.32997 0.33103 0.33172 0.33297 0.33321 0.33483 0.33585 0.33701 0.33975 0.34062 0.34161 0.34292 0.34404 0.34623 0.34736 0.35027 0.35073 0.35556 0.36026 0.37707 0.38054 0.38168 0.40298 0.46478 0.60934 0.62159 0.80347 1.08549 Angle between quadratic step and forces= 71.75 degrees. 1 2 0.00042031 0.00000007 0.00000004 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 2.56264 2.77663 2.29794 2.85562 2.90392 2.86561 2.86695 2.89321 2.79634 2.04788 2.78677 2.04682 2.06935 2.07009 2.06001 2.06988 2.06195 2.06886 2.53758 2.05422 2.84684 2.84981 2.07270 2.06024 2.07267 2.07313 2.07321 2.06510 2.87430 2.76170 2.06248 2.84319 2.52924 2.27224 2.06975 2.05865 2.06955 2.83564 2.05873 2.90523 2.06364 2.07410 2.01550 2.06802 2.06876 2.06771 2.04474 2.05911 2.09851 2.08939 2.02108 1.97504 2.15416 1.97414 2.08543 1.96289 2.02454 2.11013 2.00581 2.08881 2.04739 1.99305 1.91029 1.93120 1.96335 1.88168 1.88664 1.88837 1.92210 1.97003 1.92019 1.88539 1.88199 1.88151 2.21443 2.01938 2.04938 2.14732 1.92766 2.20815 2.18305 2.10776 1.99238 1.92319 1.98740 1.92346 1.88340 1.85716 1.88408 1.93333 1.93260 1.95845 1.85794 1.88898 1.88893 1.92228 1.84937 1.88843 1.97364 1.92139 1.90575 2.01378 2.06197 2.20731 1.93370 1.96146 1.92823 1.88599 1.86505 1.88598 2.23713 2.05047 1.99545 1.95168 1.94677 1.88939 1.91433 1.89769 1.86095 1.93500 1.93987 1.93473 1.88215 1.88692 1.88304 3.13430 3.13814 3.17498 3.13945 0.07587 -3.05583 1.44551 -2.69739 -0.65541 -2.48065 0.11118 0.06057 2.65241 0.01829 2.52444 -2.44539 0.06076 1.57434 -2.63764 -0.52325 2.79529 -1.41669 0.69770 -1.00762 1.06359 -3.10521 -1.45071 0.65796 2.76032 -2.65841 -0.54974 1.55262 1.11729 -3.05723 -0.95487 2.36645 -0.17475 -0.09698 -2.63818 2.47182 -0.67102 -2.54622 0.59413 -0.10567 3.03467 2.18351 -0.94776 -2.88573 0.26618 -0.32693 2.82499 0.00065 3.14144 -3.13967 0.00112 -2.12092 -0.00204 2.11793 1.02143 3.14031 -1.02291 2.11496 -2.11105 0.00166 -1.02735 1.02982 -3.14065 0.97616 -2.14939 -1.08922 2.06842 3.05710 -0.06845 0.97346 3.08526 -1.09000 -2.18572 -0.07393 2.03400 -3.12123 0.00182 0.03838 -3.12175 2.04696 -0.10396 -2.14610 -1.07658 3.05568 1.01354 -1.09944 0.99378 3.08794 1.06975 -3.12022 -1.02607 3.09851 -1.09146 1.00270 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00006 0.00007 -0.00019 -0.00022 -0.00021 -0.00024 -0.00016 -0.00019 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00005 0.00002 0.00002 -0.00001 -0.00029 -0.00028 -0.00029 -0.00026 -0.00025 -0.00026 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00000 -0.00003 0.00002 0.00010 -0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00014 0.00011 -0.00025 -0.00027 -0.00025 0.00001 0.00006 0.00004 0.00008 0.00002 0.00009 0.00007 0.00014 -0.00024 -0.00025 -0.00024 -0.00023 -0.00024 -0.00023 -0.00029 -0.00030 -0.00029 -0.00049 -0.00047 -0.00048 -0.00052 -0.00050 -0.00051 -0.00048 -0.00046 -0.00048 -0.00015 -0.00007 -0.00014 -0.00006 0.00007 0.00003 0.00007 0.00003 0.00003 0.00000 0.00040 0.00037 0.00043 0.00040 0.00034 0.00031 -0.00010 0.00001 -0.00007 0.00004 0.00061 0.00058 0.00061 0.00050 0.00048 0.00050 -0.00005 -0.00005 -0.00003 0.00005 0.00006 0.00007 -0.00019 -0.00022 -0.00021 -0.00024 -0.00016 -0.00019 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00005 0.00002 0.00002 -0.00001 -0.00029 -0.00028 -0.00029 -0.00026 -0.00025 -0.00026 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 2.56266 2.77656 2.29795 2.85561 2.90392 2.86562 2.86694 2.89326 2.79632 2.04789 2.78674 2.04682 2.06935 2.07009 2.06000 2.06988 2.06195 2.06886 2.53758 2.05423 2.84684 2.84981 2.07270 2.06024 2.07267 2.07313 2.07321 2.06510 2.87434 2.76170 2.06249 2.84319 2.52924 2.27224 2.06975 2.05865 2.06955 2.83565 2.05873 2.90524 2.06364 2.07410 2.01549 2.06802 2.06876 2.06771 2.04474 2.05907 2.09858 2.08940 2.02105 1.97503 2.15419 1.97410 2.08543 1.96285 2.02456 2.11023 2.00577 2.08883 2.04734 1.99305 1.91027 1.93121 1.96334 1.88168 1.88665 1.88837 1.92212 1.97003 1.92017 1.88539 1.88199 1.88151 2.21444 2.01937 2.04937 2.14730 1.92766 2.20817 2.18305 2.10776 1.99237 1.92318 1.98740 1.92346 1.88339 1.85716 1.88410 1.93332 1.93261 1.95845 1.85795 1.88897 1.88894 1.92230 1.84939 1.88845 1.97361 1.92136 1.90575 2.01376 2.06197 2.20732 1.93369 1.96146 1.92823 1.88599 1.86505 1.88599 2.23712 2.05048 1.99546 1.95168 1.94677 1.88939 1.91432 1.89769 1.86096 1.93499 1.93987 1.93473 1.88216 1.88692 1.88304 3.13429 3.13814 3.17498 3.13943 0.07601 -3.05572 1.44526 -2.69766 -0.65566 -2.48064 0.11124 0.06061 2.65249 0.01830 2.52453 -2.44533 0.06090 1.57409 -2.63789 -0.52349 2.79505 -1.41693 0.69747 -1.00791 1.06330 -3.10550 -1.45120 0.65749 2.75983 -2.65893 -0.55024 1.55210 1.11681 -3.05769 -0.95534 2.36630 -0.17481 -0.09712 -2.63823 2.47188 -0.67099 -2.54615 0.59416 -0.10564 3.03467 2.18391 -0.94739 -2.88530 0.26658 -0.32659 2.82529 0.00055 3.14145 -3.13975 0.00116 -2.12031 -0.00146 2.11854 1.02193 3.14078 -1.02241 2.11491 -2.11110 0.00163 -1.02730 1.02987 -3.14058 0.97597 -2.14961 -1.08942 2.06818 3.05694 -0.06863 0.97351 3.08530 -1.08995 -2.18564 -0.07386 2.03408 -3.12119 0.00184 0.03840 -3.12175 2.04667 -0.10424 -2.14639 -1.07684 3.05543 1.01328 -1.09944 0.99378 3.08793 1.06973 -3.12024 -1.02608 3.09850 -1.09147 1.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001640 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.338096e-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 1.3561 1.4693 1.216 1.5111 1.5367 1.5164 1.5171 1.531 1.4798 1.0837 1.4747 1.0831 1.0951 1.0954 1.0901 1.0953 1.0911 1.0948 1.3428 1.087 1.5065 1.5081 1.0968 1.0902 1.0968 1.0971 1.0971 1.0928 1.521 1.4614 1.0914 1.5046 1.3384 1.2024 1.0953 1.0894 1.0952 1.5006 1.0894 1.5374 1.092 1.0976 1.0666 1.0944 1.0947 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 117.1549 117.9782 120.236 119.7131 115.7996 113.1614 123.4241 113.1097 119.4866 112.465 115.9976 120.9017 114.9246 119.6802 117.3066 114.1935 109.4515 110.6496 112.4916 107.8125 108.0963 108.1956 110.1284 112.8742 110.0185 108.0248 107.8302 107.8026 126.8775 115.7018 117.4208 123.0324 110.447 126.5179 125.0795 120.7657 114.1548 110.1909 113.8697 110.206 107.911 106.4072 107.9501 110.7716 110.7298 112.211 106.4523 108.2307 108.2275 110.1388 105.9612 108.199 113.0815 110.0873 109.1915 115.3811 118.1422 126.4694 110.7927 112.3833 110.4795 108.0592 106.8593 108.0587 128.1782 117.4832 114.3311 111.8229 111.5417 108.254 109.6828 108.7297 106.6246 110.8672 111.1464 110.8521 107.8395 108.1125 107.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 37 -1 -1 -2 179.582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8021 181.9128 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 4.347 -175.0861 82.8217 -154.5493 -37.5523 -142.131 6.3702 3.4706 151.9718 1.0478 144.6398 -140.1107 3.4813 90.2029 -151.1254 -29.98 160.1581 -81.1703 39.9751 -57.7324 60.9393 -177.9153 -83.1195 37.6984 158.1547 -152.3157 -31.4978 88.9585 64.016 -175.1662 -54.7099 135.5877 -10.0122 -5.5567 -151.1565 141.6248 -38.4466 -145.8875 34.0411 -6.0547 173.8739 125.1057 -54.3029 -165.3404 15.2509 -18.7315 161.8598 0.0375 179.9915 -179.8901 0.064 -121.5199 -0.1169 121.3482 58.5234 179.9264 -58.6085 121.1784 -120.9545 0.0952 -58.8628 59.0043 -179.946 55.9296 -123.1512 -62.4074 118.5117 175.1592 -3.9217 55.7752 176.7722 -62.4523 -125.2327 -4.2357 116.5399 -178.8335 0.1044 2.1992 -178.8629 117.2822 -5.9567 -122.9626 -61.6837 175.0775 58.0715 -62.993 56.9394 176.9257 61.2919 -178.7757 -58.7894 177.5317 -62.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1521.6671645681 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 -0.0432529992 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.261746 0.000000 3.574180 3.180423 0.000000 3.738910 2.992738 1.511129 0.000000 2.326143 2.405759 1.536690 1.531020 0.000000 4.057887 3.147857 1.516415 2.594815 2.640256 0.000000 4.489074 4.609651 1.517126 2.625660 2.586970 2.531982 0.000000 4.772410 4.313474 2.633748 1.479757 2.600767 3.893224 3.092083 0.000000 1.356089 1.216019 2.619882 2.598977 1.474696 3.046196 3.853209 3.820482 0.000000 5.865821 5.120299 3.819733 2.525423 3.812752 4.877230 4.304243 1.342828 4.845766 0.000000 6.376766 5.120945 4.456588 3.097022 4.495265 5.141376 5.255149 2.529407 5.202899 1.506482 0.000000 7.022149 6.531111 5.055010 3.893772 5.022567 6.223558 5.207601 2.479749 6.144064 1.508052 2.530417 0.000000 1.469327 2.706337 4.833276 4.997498 3.698557 4.991903 5.829227 6.110021 2.411780 7.112304 7.435798 8.315244 0.000000 2.451800 3.256793 5.108733 5.633699 4.359335 4.878387 6.028022 6.911275 3.144310 7.985813 8.266339 9.270251 1.521015 0.000000 2.340012 4.036940 5.906657 6.007496 4.630388 6.271673 6.715681 6.918064 3.562667 7.916284 8.370081 8.963793 1.461427 2.488402 0.000000 2.964511 4.252300 5.204750 6.033804 4.646039 5.035814 5.770455 7.240434 3.806296 8.447971 8.936171 9.647943 2.557145 1.504552 3.076309 0.000000 3.484591 3.487441 5.725004 6.194439 5.135335 5.191451 6.796558 7.566821 3.815664 8.534864 8.594499 9.909616 2.454632 1.338417 3.484540 2.539471 0.000000 4.828664 4.677937 6.577261 7.238002 6.262779 5.767953 7.554668 8.669823 5.065359 9.649750 9.656122 11.062601 3.905624 2.554566 4.831421 3.160697 1.500556 0.000000 3.393494 5.192590 6.917061 6.981867 5.592516 7.387518 7.602641 7.755417 4.657374 8.734154 9.264687 9.662483 2.663478 3.536664 1.202417 3.875649 4.496408 5.740581 0.000000 5.959510 5.869801 8.046902 8.607754 7.613868 7.270902 9.052857 10.019354 6.319282 10.953603 10.891729 12.363214 4.790680 3.595370 5.431313 4.236949 2.516021 1.537382 6.142654 0.000000 4.000823 2.614192 2.177934 1.083694 2.187786 2.673012 3.508608 2.184010 2.692159 2.764542 2.763723 4.261685 5.039953 5.642227 6.177272 6.267962 5.982378 6.994666 7.219297 8.310006 0.000000 2.436408 3.278351 2.222041 2.244703 1.083132 3.513290 2.681956 2.782240 2.158033 4.047119 4.999183 5.005825 3.904193 4.691144 4.523838 4.769095 5.667195 6.842862 5.315843 8.152218 3.095339 0.000000 5.140027 4.106915 2.145836 3.092727 3.524784 1.095052 2.759241 4.163200 4.088632 4.985358 5.167938 6.264672 6.081625 5.918218 7.366479 6.023229 6.143766 6.578761 8.479153 8.079373 3.117519 4.343507 0.000000 3.996881 3.497455 2.161280 3.471055 3.083999 1.095445 2.802600 4.759700 3.287745 5.848564 6.202749 7.148677 4.798024 4.402133 6.041510 4.317320 4.751242 5.163157 7.136112 6.697555 3.652065 3.800561 1.770041 0.000000 3.931710 2.470153 2.180045 2.729264 2.828260 1.090108 3.488495 4.149124 2.783992 4.980519 4.966535 6.432376 4.654116 4.570048 6.035132 5.039138 4.665048 5.278519 7.203902 6.716173 2.391654 3.857053 1.768913 1.770343 0.000000 5.499262 5.327310 2.155257 3.080503 3.472751 2.819157 1.095332 3.344209 4.729696 4.338800 5.211928 5.152794 6.809829 6.944663 7.763177 6.706928 7.604554 8.262115 8.676883 9.783712 3.834374 3.676075 2.600837 3.212610 3.804088 0.000000 4.595673 5.029111 2.186134 2.817812 2.713917 3.491083 1.091135 2.834723 4.116935 4.060932 5.251509 4.727042 6.025684 6.431063 6.721142 6.149689 7.332528 8.220066 7.488587 9.676110 3.857317 2.405575 3.786281 3.784708 4.341848 1.769169 0.000000 4.504341 4.909853 2.153462 3.506169 3.078588 2.745301 1.094792 4.129991 4.105592 5.377635 6.299856 6.274870 5.739298 5.717284 6.581161 5.215561 6.530047 7.157266 7.439938 8.658145 4.319027 3.091410 3.045770 2.567400 3.766732 1.769939 1.766238 0.000000 4.893333 4.913102 2.891941 2.183250 2.808568 4.332334 2.859064 1.087048 4.182452 2.080703 3.488559 2.635703 6.318557 7.130135 6.967863 7.267206 7.940007 9.053750 7.701992 10.419169 3.113186 2.583553 4.628403 5.038105 4.782068 3.195921 2.239798 3.839058 0.000000 7.335490 5.996375 5.045970 3.855949 5.343478 5.600576 5.700161 3.241706 6.119083 2.147818 1.096824 2.781119 8.407509 9.146511 9.393840 9.773907 9.423096 10.395848 10.313027 11.660294 3.528273 5.865577 5.414588 6.685935 5.482176 5.447532 5.753913 6.758804 4.116287 0.000000 5.832796 4.300309 4.008731 2.718318 4.076369 4.445860 5.052283 2.721303 4.571301 2.187996 1.090233 3.494147 6.782992 7.512396 7.836038 8.262425 7.724632 8.730190 8.809719 9.949984 2.047277 4.779839 4.521138 5.512230 4.102889 5.069659 5.240722 6.020023 3.796987 1.768372 0.000000 6.732985 5.510724 5.310117 3.854676 5.090359 6.032241 6.162043 3.240978 5.641481 2.147998 1.096811 2.781992 7.699968 8.665642 8.531591 9.441847 8.978032 10.118657 9.355666 11.263866 3.475453 5.520799 6.156494 7.070424 5.756881 6.212072 6.064921 7.194355 4.115088 1.756595 1.768801 0.000000 7.918695 7.268715 5.597206 4.539923 5.807711 6.633777 5.657971 3.207191 6.958687 2.156662 2.793117 1.097051 9.215121 10.086531 9.941096 10.446048 10.666497 11.746459 10.682110 13.079563 4.823959 5.874023 6.496474 7.594772 6.871428 5.392430 5.269996 6.737174 3.408946 2.594352 3.802551 3.133907 0.000000 7.363154 6.873242 5.835953 4.538332 5.574882 7.001903 6.122306 3.205531 6.542012 2.156174 2.793565 1.097096 8.573706 9.651986 9.129650 10.135261 10.275055 11.501619 9.759835 12.727184 4.785355 5.528568 7.126703 7.935104 7.092558 6.163312 5.606827 7.173282 3.406065 3.133996 3.803259 2.595792 1.757522 0.000000 6.962867 6.810475 5.054574 4.090385 4.993797 6.367995 4.936194 2.611916 6.236880 2.171264 3.483368 1.092802 8.328114 9.282312 8.866441 9.509289 10.046980 11.210583 9.489854 12.535358 4.696160 4.760184 6.454544 7.188581 6.723214 4.936848 4.265758 5.944284 2.297242 3.785573 4.339316 3.786721 1.774218 1.774219 0.000000 2.086101 2.390620 5.119205 5.033187 3.966720 5.198760 6.303722 6.152467 2.539264 6.997713 7.117175 8.247647 1.091419 2.155223 2.091799 3.482920 2.533021 4.027501 3.189919 4.782116 4.861091 4.341808 6.251461 5.174117 4.651668 7.215429 6.532384 6.358270 6.521147 8.099062 6.405041 7.280863 9.134205 8.416624 8.393326 0.000000 3.276375 4.959109 5.889015 6.638642 5.162153 5.926110 6.335880 7.721439 4.378254 8.942566 9.529723 10.047959 2.798698 2.152494 2.754936 1.095263 3.272410 3.946461 3.247421 4.757948 6.960064 5.076610 6.931797 5.244425 5.977609 7.333572 6.554974 5.768054 7.638382 10.416980 8.929968 9.972985 10.906155 10.481952 9.828009 3.811509 0.000000 3.980487 4.967657 5.814102 6.776730 5.475663 5.407959 6.321257 8.043587 4.665096 9.253276 9.689061 10.491017 3.504153 2.167658 4.047673 1.089389 2.716905 2.771411 4.780355 3.806165 6.961058 5.677142 6.299500 4.551106 5.419557 7.169839 6.815191 5.656912 8.095200 10.469510 8.961950 10.249275 11.235275 11.029678 10.368303 4.310472 1.768087 0.000000 2.672149 4.013000 4.323845 5.287488 3.904839 4.266897 4.740823 6.445865 3.365757 7.705097 8.299554 8.865458 2.843746 2.148496 3.491676 1.095160 3.224550 3.878682 4.335635 5.135254 5.651670 3.978595 5.231154 3.526499 4.464000 5.681572 5.122197 4.140565 6.402188 9.096268 7.687067 8.882335 9.629656 9.427022 8.674660 3.800740 1.759186 1.767998 0.000000 3.678879 3.236373 5.947540 6.167203 5.257090 5.444638 7.175393 7.513405 3.831307 8.350464 8.255988 9.742607 2.585876 2.079430 3.641016 3.495583 1.089433 2.187600 4.658190 2.834308 5.800784 5.868193 6.380561 5.207607 4.740759 7.955262 7.685260 7.063372 7.997469 9.101316 7.355229 8.537871 10.502240 10.017629 9.978567 2.185704 4.140854 3.793275 4.098939 0.000000 4.997459 5.148397 6.565071 7.421342 6.368232 5.756393 7.352436 8.836082 5.330010 9.907819 10.045196 11.285084 4.234299 2.731170 5.068494 2.768467 2.155820 1.092032 5.919914 2.164949 7.312494 6.861243 6.535518 4.981483 5.460565 8.056580 8.029782 6.810466 9.116771 10.761728 9.161016 10.586396 11.956531 11.798636 11.345624 4.605101 3.558902 2.055079 3.445652 3.090408 0.000000 5.219845 4.603316 6.429697 7.080426 6.305930 5.424096 7.475131 8.549175 5.171972 9.455281 9.335747 10.913599 4.475429 3.244134 5.591379 3.908836 2.118507 1.097566 6.592758 2.156813 6.723032 7.023743 6.114908 4.889628 4.841862 8.066094 8.240728 7.142183 9.029621 9.994274 8.355821 9.838851 11.518354 11.383697 11.141505 4.451683 4.822511 3.528188 4.417225 2.497240 1.755850 0.000000 4.391579 6.231646 7.857613 7.897207 6.511666 8.396849 8.453834 8.568944 5.663997 9.525598 10.109388 10.357052 3.729943 4.532322 2.268967 4.731413 5.460529 6.627792 1.066554 6.891316 8.178883 6.129396 9.483968 8.132583 8.248264 9.540037 8.255197 8.273061 8.441233 11.171133 9.714275 10.147388 11.402651 10.400421 10.127689 4.211580 3.950253 5.570817 5.204675 5.623032 6.767258 7.532162 0.000000 5.979047 6.268445 8.422575 8.986105 7.857438 7.799098 9.351968 10.345969 6.560669 11.330652 11.374118 12.687942 4.713762 3.578027 5.065397 4.061991 2.804947 2.181678 5.597049 1.094350 8.783263 8.265813 8.676641 7.184457 7.321953 10.161371 9.884517 8.909987 10.658728 12.200067 10.484722 11.712838 13.464099 13.023853 12.788957 4.830664 4.337771 3.664870 5.081152 3.225331 2.521870 3.073535 6.229925 0.000000 6.148367 5.807866 8.303140 8.688117 7.789582 7.545347 9.436999 10.082581 6.413802 10.916040 10.730373 12.337338 4.912798 3.971055 5.571208 4.905963 2.762595 2.185480 6.288545 1.094742 8.279021 8.384291 8.353821 7.112712 6.858898 10.157776 10.043598 9.157234 10.565977 11.507299 9.766941 11.017686 13.055750 12.626178 12.587909 4.661280 5.418411 4.655286 5.778502 2.639436 3.080505 2.522711 7.038712 1.769209 0.000000 6.907207 6.733430 8.728641 9.382030 8.438759 7.823467 9.682312 10.822476 7.205629 11.760813 11.669152 13.191722 5.811290 4.527008 6.472815 4.976295 3.464734 2.181366 7.167010 1.094186 9.069466 9.008190 8.541582 7.187729 7.296303 10.348876 10.373143 9.228981 11.230901 12.382618 10.699889 12.089108 13.862405 13.600712 13.372212 5.832423 5.525217 4.353402 5.826657 3.822213 2.505735 2.485457 7.888480 1.771825 1.769647 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:-.8369,1.1871,.3225;-.1858,-.2634,-1.2862;1.787,-1.1269,1.0542;2.5314,-.3954,-.0387;1.2718,.2345,.5619;1.0398,-2.3928,.6817;2.3371,-1.1528,2.4679;3.8421,.2603,.1659;.045,.3312,-.2509;4.87,.2933,-.6975;4.8754,-.3449,-2.0621;6.1512,1.0063,-.3446;-2.1584,1.3101,-.3078;-3.0688,.1853,.1607;-2.6541,2.6365,.0535;-3.2419,.0742,1.6511;-3.6165,-.6108,-.7654;-4.5574,-1.7616,-.5601;-3.0981,3.7174,.3371;-5.9213,-1.5101,-1.2234;2.3569,-.8113,-1.024;1.4089,1.0533,1.2576;1.704,-3.2557,.7974;.1787,-2.5417,1.3422;.6808,-2.3775,-.3475;3.0885,-1.9437,2.5655;2.8003,-.2091,2.7601;1.5325,-1.3652,3.1793;3.9727,.7657,1.1194;5.6948,-1.0701,-2.1377;3.9476,-.86,-2.3119;5.0598,.4124,-2.8338;7.0026,.3151,-.3766;6.3672,1.7992,-1.0714;6.1131,1.456,.6506;-2.026,1.259,-1.39;-3.6018,1.019,2.0722;-3.9456,-.7094,1.9297;-2.283,-.1436,2.1331;-3.3764,-.4079,-1.8084;-4.6988,-1.9796,.5006;-4.1077,-2.6573,-1.0075;-3.4882,4.6779,.5875;-6.4212,-.6476,-.7719;-5.809,-1.31,-2.2939;-6.5755,-2.3799,-1.1109; 0.5682800 0.1426742 0.1336506 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= 1.94D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.10D-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= 605 605 605 605 605 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212510170980 -852.212510171 1 8.482646285384e+02 -5.024926879953e+03 1.802824085898e+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. 14290 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= 750000000 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= 1.96D+02 4.95D+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= 2.70D+01 8.07D-01. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.92D-01 6.84D-02. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.45D-03 3.07D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 3.54D-06 8.80D-05. 97 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 5.18D-09 5.59D-06. 28 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 6.76D-12 2.90D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 9.21D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 818 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.947 3.458 292.810 -9.491 17.095 280.330 323.402 -4.411 316.572 -12.186 26.187 304.612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79475.800S 2024-10-10T09:03:01.000 -19.17365 -19.11762 -10.30970 -10.26108 -10.19813 -10.18624 -10.18543 -10.18386 -10.18278 -10.17665 -10.17534 -10.17053 -10.16600 -10.16082 -10.15951 -10.15763 -10.15598 -10.15573 -10.15484 -10.15484 -1.11211 -1.02767 -0.88375 -0.83684 -0.80592 -0.78990 -0.75416 -0.73996 -0.72254 -0.69615 -0.68872 -0.68645 -0.68408 -0.64343 -0.61375 -0.56900 -0.55085 -0.54318 -0.53568 -0.52946 -0.49889 -0.49746 -0.49453 -0.47230 -0.46650 -0.45265 -0.44546 -0.43386 -0.42926 -0.42600 -0.42326 -0.41081 -0.40558 -0.39711 -0.39108 -0.38349 -0.37927 -0.37877 -0.37751 -0.37152 -0.36865 -0.36541 -0.36232 -0.35133 -0.34653 -0.33462 -0.32795 -0.31998 -0.31737 -0.30469 -0.29251 -0.28351 -0.27965 -0.24971 -0.22655 -0.01550 -0.01220 0.00317 0.01169 0.01325 0.01671 0.01998 0.02155 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2.55008 2.55217 2.55526 2.55877 2.56775 2.56920 2.57917 2.58519 2.60043 2.61636 2.61770 2.62020 2.62982 2.63589 2.63820 2.64768 2.65757 2.66471 2.66792 2.67518 2.68663 2.69252 2.69981 2.70751 2.72111 2.73057 2.74442 2.75758 2.76155 2.76568 2.77274 2.77810 2.80041 2.80696 2.82841 2.84065 2.86022 2.86285 2.86601 2.87922 2.88573 2.89734 2.91098 2.91583 2.93431 2.95174 2.96782 2.97677 2.98200 2.98946 3.00682 3.01298 3.03661 3.04840 3.05947 3.06569 3.08028 3.09194 3.10201 3.11181 3.12928 3.13518 3.16214 3.17272 3.18670 3.21629 3.22184 3.24347 3.27815 3.30075 3.31484 3.33459 3.36094 3.37581 3.40853 3.43239 3.46362 3.58435 3.58588 3.63800 3.66090 3.68221 3.70339 3.71003 3.76829 3.80325 3.81120 3.81481 3.81894 3.82329 3.82870 3.83463 3.84048 3.84389 3.85328 3.85625 3.89450 3.92469 4.03681 4.08230 4.10155 4.15242 4.19650 4.22779 4.27764 4.28951 4.31758 4.40711 4.45906 4.56672 4.59872 5.12220 5.13166 5.29766 5.38447 5.65518 5.90434 23.55613 23.69671 23.71651 23.80886 23.84354 23.87710 23.89487 23.90306 23.93990 23.97670 23.97856 23.99195 23.99535 24.00194 24.01578 24.24928 24.26864 25.13285 49.93571 50.02599 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 0.102399 -0.321185 0.254492 0.583151 -0.017711 -0.598478 -0.573082 -0.173458 -0.638515 0.175044 -0.768453 -0.643854 -0.245192 0.850920 0.191096 -0.749267 -0.367862 -0.294467 -0.356206 -0.584660 0.165848 0.186030 0.160125 0.155673 0.159166 0.159758 0.149050 0.161353 0.129249 0.161317 0.149950 0.160384 0.157764 0.156214 0.148084 0.211175 0.173333 0.153721 0.170034 0.148762 0.143401 0.164895 0.202440 0.148436 0.148608 0.150521 -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 0.102399 -0.321185 0.254492 0.748999 0.168319 -0.123514 -0.102922 -0.044209 -0.638515 0.175044 -0.296802 -0.181793 -0.034017 0.850920 0.191096 -0.252179 -0.219100 0.013829 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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 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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 CONF74 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 1521.6671645681 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 -0.0432529992 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.261746 0.000000 3.574180 3.180423 0.000000 3.738910 2.992738 1.511129 0.000000 2.326143 2.405759 1.536690 1.531020 0.000000 4.057887 3.147857 1.516415 2.594815 2.640256 0.000000 4.489074 4.609651 1.517126 2.625660 2.586970 2.531982 0.000000 4.772410 4.313474 2.633748 1.479757 2.600767 3.893224 3.092083 0.000000 1.356089 1.216019 2.619882 2.598977 1.474696 3.046196 3.853209 3.820482 0.000000 5.865821 5.120299 3.819733 2.525423 3.812752 4.877230 4.304243 1.342828 4.845766 0.000000 6.376766 5.120945 4.456588 3.097022 4.495265 5.141376 5.255149 2.529407 5.202899 1.506482 0.000000 7.022149 6.531111 5.055010 3.893772 5.022567 6.223558 5.207601 2.479749 6.144064 1.508052 2.530417 0.000000 1.469327 2.706337 4.833276 4.997498 3.698557 4.991903 5.829227 6.110021 2.411780 7.112304 7.435798 8.315244 0.000000 2.451800 3.256793 5.108733 5.633699 4.359335 4.878387 6.028022 6.911275 3.144310 7.985813 8.266339 9.270251 1.521015 0.000000 2.340012 4.036940 5.906657 6.007496 4.630388 6.271673 6.715681 6.918064 3.562667 7.916284 8.370081 8.963793 1.461427 2.488402 0.000000 2.964511 4.252300 5.204750 6.033804 4.646039 5.035814 5.770455 7.240434 3.806296 8.447971 8.936171 9.647943 2.557145 1.504552 3.076309 0.000000 3.484591 3.487441 5.725004 6.194439 5.135335 5.191451 6.796558 7.566821 3.815664 8.534864 8.594499 9.909616 2.454632 1.338417 3.484540 2.539471 0.000000 4.828664 4.677937 6.577261 7.238002 6.262779 5.767953 7.554668 8.669823 5.065359 9.649750 9.656122 11.062601 3.905624 2.554566 4.831421 3.160697 1.500556 0.000000 3.393494 5.192590 6.917061 6.981867 5.592516 7.387518 7.602641 7.755417 4.657374 8.734154 9.264687 9.662483 2.663478 3.536664 1.202417 3.875649 4.496408 5.740581 0.000000 5.959510 5.869801 8.046902 8.607754 7.613868 7.270902 9.052857 10.019354 6.319282 10.953603 10.891729 12.363214 4.790680 3.595370 5.431313 4.236949 2.516021 1.537382 6.142654 0.000000 4.000823 2.614192 2.177934 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11.746459 10.682110 13.079563 4.823959 5.874023 6.496474 7.594772 6.871428 5.392430 5.269996 6.737174 3.408946 2.594352 3.802551 3.133907 0.000000 7.363154 6.873242 5.835953 4.538332 5.574882 7.001903 6.122306 3.205531 6.542012 2.156174 2.793565 1.097096 8.573706 9.651986 9.129650 10.135261 10.275055 11.501619 9.759835 12.727184 4.785355 5.528568 7.126703 7.935104 7.092558 6.163312 5.606827 7.173282 3.406065 3.133996 3.803259 2.595792 1.757522 0.000000 6.962867 6.810475 5.054574 4.090385 4.993797 6.367995 4.936194 2.611916 6.236880 2.171264 3.483368 1.092802 8.328114 9.282312 8.866441 9.509289 10.046980 11.210583 9.489854 12.535358 4.696160 4.760184 6.454544 7.188581 6.723214 4.936848 4.265758 5.944284 2.297242 3.785573 4.339316 3.786721 1.774218 1.774219 0.000000 2.086101 2.390620 5.119205 5.033187 3.966720 5.198760 6.303722 6.152467 2.539264 6.997713 7.117175 8.247647 1.091419 2.155223 2.091799 3.482920 2.533021 4.027501 3.189919 4.782116 4.861091 4.341808 6.251461 5.174117 4.651668 7.215429 6.532384 6.358270 6.521147 8.099062 6.405041 7.280863 9.134205 8.416624 8.393326 0.000000 3.276375 4.959109 5.889015 6.638642 5.162153 5.926110 6.335880 7.721439 4.378254 8.942566 9.529723 10.047959 2.798698 2.152494 2.754936 1.095263 3.272410 3.946461 3.247421 4.757948 6.960064 5.076610 6.931797 5.244425 5.977609 7.333572 6.554974 5.768054 7.638382 10.416980 8.929968 9.972985 10.906155 10.481952 9.828009 3.811509 0.000000 3.980487 4.967657 5.814102 6.776730 5.475663 5.407959 6.321257 8.043587 4.665096 9.253276 9.689061 10.491017 3.504153 2.167658 4.047673 1.089389 2.716905 2.771411 4.780355 3.806165 6.961058 5.677142 6.299500 4.551106 5.419557 7.169839 6.815191 5.656912 8.095200 10.469510 8.961950 10.249275 11.235275 11.029678 10.368303 4.310472 1.768087 0.000000 2.672149 4.013000 4.323845 5.287488 3.904839 4.266897 4.740823 6.445865 3.365757 7.705097 8.299554 8.865458 2.843746 2.148496 3.491676 1.095160 3.224550 3.878682 4.335635 5.135254 5.651670 3.978595 5.231154 3.526499 4.464000 5.681572 5.122197 4.140565 6.402188 9.096268 7.687067 8.882335 9.629656 9.427022 8.674660 3.800740 1.759186 1.767998 0.000000 3.678879 3.236373 5.947540 6.167203 5.257090 5.444638 7.175393 7.513405 3.831307 8.350464 8.255988 9.742607 2.585876 2.079430 3.641016 3.495583 1.089433 2.187600 4.658190 2.834308 5.800784 5.868193 6.380561 5.207607 4.740759 7.955262 7.685260 7.063372 7.997469 9.101316 7.355229 8.537871 10.502240 10.017629 9.978567 2.185704 4.140854 3.793275 4.098939 0.000000 4.997459 5.148397 6.565071 7.421342 6.368232 5.756393 7.352436 8.836082 5.330010 9.907819 10.045196 11.285084 4.234299 2.731170 5.068494 2.768467 2.155820 1.092032 5.919914 2.164949 7.312494 6.861243 6.535518 4.981483 5.460565 8.056580 8.029782 6.810466 9.116771 10.761728 9.161016 10.586396 11.956531 11.798636 11.345624 4.605101 3.558902 2.055079 3.445652 3.090408 0.000000 5.219845 4.603316 6.429697 7.080426 6.305930 5.424096 7.475131 8.549175 5.171972 9.455281 9.335747 10.913599 4.475429 3.244134 5.591379 3.908836 2.118507 1.097566 6.592758 2.156813 6.723032 7.023743 6.114908 4.889628 4.841862 8.066094 8.240728 7.142183 9.029621 9.994274 8.355821 9.838851 11.518354 11.383697 11.141505 4.451683 4.822511 3.528188 4.417225 2.497240 1.755850 0.000000 4.391579 6.231646 7.857613 7.897207 6.511666 8.396849 8.453834 8.568944 5.663997 9.525598 10.109388 10.357052 3.729943 4.532322 2.268967 4.731413 5.460529 6.627792 1.066554 6.891316 8.178883 6.129396 9.483968 8.132583 8.248264 9.540037 8.255197 8.273061 8.441233 11.171133 9.714275 10.147388 11.402651 10.400421 10.127689 4.211580 3.950253 5.570817 5.204675 5.623032 6.767258 7.532162 0.000000 5.979047 6.268445 8.422575 8.986105 7.857438 7.799098 9.351968 10.345969 6.560669 11.330652 11.374118 12.687942 4.713762 3.578027 5.065397 4.061991 2.804947 2.181678 5.597049 1.094350 8.783263 8.265813 8.676641 7.184457 7.321953 10.161371 9.884517 8.909987 10.658728 12.200067 10.484722 11.712838 13.464099 13.023853 12.788957 4.830664 4.337771 3.664870 5.081152 3.225331 2.521870 3.073535 6.229925 0.000000 6.148367 5.807866 8.303140 8.688117 7.789582 7.545347 9.436999 10.082581 6.413802 10.916040 10.730373 12.337338 4.912798 3.971055 5.571208 4.905963 2.762595 2.185480 6.288545 1.094742 8.279021 8.384291 8.353821 7.112712 6.858898 10.157776 10.043598 9.157234 10.565977 11.507299 9.766941 11.017686 13.055750 12.626178 12.587909 4.661280 5.418411 4.655286 5.778502 2.639436 3.080505 2.522711 7.038712 1.769209 0.000000 6.907207 6.733430 8.728641 9.382030 8.438759 7.823467 9.682312 10.822476 7.205629 11.760813 11.669152 13.191722 5.811290 4.527008 6.472815 4.976295 3.464734 2.181366 7.167010 1.094186 9.069466 9.008190 8.541582 7.187729 7.296303 10.348876 10.373143 9.228981 11.230901 12.382618 10.699889 12.089108 13.862405 13.600712 13.372212 5.832423 5.525217 4.353402 5.826657 3.822213 2.505735 2.485457 7.888480 1.771825 1.769647 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:-.8369,1.1871,.3225;-.1858,-.2634,-1.2862;1.787,-1.1269,1.0542;2.5314,-.3954,-.0387;1.2718,.2345,.5619;1.0398,-2.3928,.6817;2.3371,-1.1528,2.4679;3.8421,.2603,.1659;.045,.3312,-.2509;4.87,.2933,-.6975;4.8754,-.3449,-2.0621;6.1512,1.0063,-.3446;-2.1584,1.3101,-.3078;-3.0688,.1853,.1607;-2.6541,2.6365,.0535;-3.2419,.0742,1.6511;-3.6165,-.6108,-.7654;-4.5574,-1.7616,-.5601;-3.0981,3.7174,.3371;-5.9213,-1.5101,-1.2234;2.3569,-.8113,-1.024;1.4089,1.0533,1.2576;1.704,-3.2557,.7974;.1787,-2.5417,1.3422;.6808,-2.3775,-.3475;3.0885,-1.9437,2.5655;2.8003,-.2091,2.7601;1.5325,-1.3652,3.1793;3.9727,.7657,1.1194;5.6948,-1.0701,-2.1377;3.9476,-.86,-2.3119;5.0598,.4124,-2.8338;7.0026,.3151,-.3766;6.3672,1.7992,-1.0714;6.1131,1.456,.6506;-2.026,1.259,-1.39;-3.6018,1.019,2.0722;-3.9456,-.7094,1.9297;-2.283,-.1436,2.1331;-3.3764,-.4079,-1.8084;-4.6988,-1.9796,.5006;-4.1077,-2.6573,-1.0075;-3.4882,4.6779,.5875;-6.4212,-.6476,-.7719;-5.809,-1.31,-2.2939;-6.5755,-2.3799,-1.1109; 0.5682800 0.1426742 0.1336506 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= 1.94D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.10D-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= 605 605 605 605 605 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212510170904 -852.212510171 1 8.482646256339e+02 -5.024926882397e+03 1.802824091246e+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. PT847.200S 2024-10-10T09:06:38.000 -19.17365 -19.11762 -10.30970 -10.26108 -10.19813 -10.18624 -10.18543 -10.18386 -10.18278 -10.17665 -10.17534 -10.17053 -10.16600 -10.16082 -10.15951 -10.15763 -10.15598 -10.15573 -10.15484 -10.15484 -1.11211 -1.02767 -0.88375 -0.83684 -0.80592 -0.78990 -0.75416 -0.73996 -0.72254 -0.69615 -0.68872 -0.68645 -0.68408 -0.64343 -0.61375 -0.56900 -0.55085 -0.54318 -0.53568 -0.52946 -0.49889 -0.49746 -0.49453 -0.47230 -0.46650 -0.45265 -0.44546 -0.43386 -0.42926 -0.42600 -0.42326 -0.41081 -0.40558 -0.39711 -0.39108 -0.38349 -0.37927 -0.37877 -0.37751 -0.37152 -0.36865 -0.36541 -0.36232 -0.35133 -0.34653 -0.33462 -0.32795 -0.31998 -0.31737 -0.30469 -0.29251 -0.28351 -0.27965 -0.24971 -0.22655 -0.01550 -0.01220 0.00317 0.01169 0.01325 0.01671 0.01998 0.02155 0.02713 0.03088 0.03714 0.03946 0.04026 0.04322 0.04694 0.05046 0.05186 0.05609 0.05654 0.06280 0.06598 0.06636 0.07225 0.07480 0.07677 0.08048 0.08464 0.08579 0.08999 0.09178 0.09480 0.10008 0.10431 0.10611 0.11203 0.11555 0.11696 0.12082 0.12344 0.12597 0.12934 0.13344 0.13420 0.13751 0.14031 0.14144 0.14474 0.15201 0.15258 0.15866 0.16058 0.16479 0.16587 0.16934 0.17405 0.17609 0.18103 0.18328 0.18504 0.18738 0.19010 0.19398 0.19505 0.19780 0.20162 0.20278 0.20440 0.20821 0.21131 0.21636 0.21905 0.22387 0.22502 0.22769 0.22931 0.23329 0.23507 0.23905 0.24084 0.24389 0.24579 0.24796 0.24839 0.24958 0.25513 0.25675 0.26150 0.26340 0.26673 0.27036 0.27231 0.27424 0.27779 0.28033 0.28386 0.28685 0.29002 0.29309 0.29556 0.29946 0.30305 0.30765 0.31161 0.31340 0.31542 0.32175 0.32531 0.32937 0.33489 0.34494 0.34859 0.35253 0.35692 0.36190 0.36879 0.37371 0.37691 0.38223 0.38840 0.39314 0.40606 0.41266 0.42054 0.42513 0.42819 0.42933 0.43654 0.44503 0.45247 0.45742 0.46234 0.46604 0.47238 0.48319 0.48522 0.49472 0.50761 0.51645 0.51809 0.52648 0.53444 0.53540 0.54399 0.54858 0.56384 0.56871 0.57367 0.57886 0.58740 0.59279 0.59747 0.60161 0.61077 0.61595 0.61877 0.62445 0.62871 0.62927 0.63421 0.64018 0.64272 0.65464 0.65983 0.66337 0.66620 0.66872 0.67336 0.67703 0.67990 0.68418 0.68612 0.69326 0.69583 0.69742 0.69948 0.70626 0.70877 0.71233 0.71592 0.71739 0.72425 0.72635 0.73020 0.73384 0.73913 0.74150 0.74501 0.74986 0.75419 0.75669 0.76512 0.76754 0.77140 0.77937 0.78738 0.79634 0.79897 0.79981 0.80816 0.81729 0.82152 0.82514 0.84268 0.84649 0.85914 0.88010 0.88792 0.90033 0.91026 0.91421 0.92204 0.93359 0.94351 0.95609 0.96843 0.98327 0.99206 1.00069 1.00511 1.01014 1.02506 1.03458 1.03754 1.04483 1.07854 1.08752 1.09643 1.10207 1.10955 1.12810 1.14510 1.14820 1.15501 1.17502 1.18363 1.19183 1.20771 1.22912 1.23558 1.24827 1.25655 1.26776 1.27560 1.28835 1.29976 1.31427 1.32896 1.33577 1.34439 1.35600 1.37279 1.38055 1.39646 1.40193 1.41790 1.42298 1.43546 1.44066 1.45313 1.45851 1.46591 1.47163 1.47315 1.47481 1.48211 1.48645 1.49773 1.50322 1.50796 1.50975 1.51610 1.52525 1.52955 1.54353 1.55135 1.56503 1.56962 1.57797 1.58172 1.58531 1.58871 1.59425 1.59929 1.60505 1.61447 1.61848 1.62573 1.62843 1.63693 1.63861 1.64870 1.65259 1.65979 1.67076 1.68424 1.69236 1.69742 1.70649 1.71066 1.71645 1.72178 1.73076 1.73171 1.73927 1.75064 1.75446 1.76071 1.76820 1.76961 1.78056 1.78668 1.79149 1.80007 1.81472 1.81845 1.82752 1.83399 1.84573 1.85633 1.86446 1.86931 1.88841 1.89523 1.90680 1.90913 1.91703 1.93260 1.95182 1.96271 1.96855 1.98193 1.98666 2.00792 2.01464 2.02484 2.04027 2.05001 2.05341 2.06326 2.07213 2.08006 2.08451 2.10026 2.10956 2.12183 2.13519 2.13774 2.14791 2.14962 2.17024 2.17902 2.18420 2.19030 2.20799 2.21987 2.23767 2.24217 2.27306 2.28840 2.31560 2.32728 2.34763 2.35216 2.35615 2.37307 2.38975 2.42243 2.42621 2.43427 2.44061 2.45075 2.46368 2.46743 2.47143 2.48005 2.48137 2.49651 2.51145 2.51616 2.52124 2.53064 2.53458 2.54133 2.55008 2.55217 2.55526 2.55877 2.56775 2.56920 2.57917 2.58519 2.60043 2.61636 2.61770 2.62020 2.62982 2.63589 2.63820 2.64768 2.65757 2.66471 2.66792 2.67518 2.68663 2.69252 2.69981 2.70751 2.72111 2.73057 2.74442 2.75758 2.76155 2.76568 2.77274 2.77810 2.80041 2.80696 2.82841 2.84065 2.86022 2.86285 2.86601 2.87922 2.88573 2.89734 2.91098 2.91583 2.93431 2.95174 2.96782 2.97677 2.98200 2.98946 3.00682 3.01298 3.03661 3.04840 3.05947 3.06569 3.08028 3.09194 3.10201 3.11181 3.12928 3.13518 3.16214 3.17272 3.18670 3.21629 3.22184 3.24347 3.27815 3.30075 3.31484 3.33459 3.36094 3.37581 3.40853 3.43239 3.46362 3.58435 3.58588 3.63800 3.66090 3.68221 3.70339 3.71003 3.76829 3.80325 3.81120 3.81481 3.81894 3.82329 3.82870 3.83463 3.84048 3.84389 3.85328 3.85625 3.89450 3.92469 4.03681 4.08230 4.10155 4.15242 4.19650 4.22779 4.27764 4.28951 4.31758 4.40711 4.45906 4.56672 4.59872 5.12220 5.13166 5.29766 5.38447 5.65518 5.90434 23.55613 23.69671 23.71651 23.80886 23.84354 23.87710 23.89487 23.90306 23.93990 23.97670 23.97856 23.99195 23.99535 24.00194 24.01578 24.24928 24.26864 25.13285 49.93571 50.02599 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 0.102399 -0.321184 0.254492 0.583151 -0.017711 -0.598478 -0.573082 -0.173458 -0.638515 0.175044 -0.768453 -0.643854 -0.245192 0.850920 0.191098 -0.749267 -0.367862 -0.294467 -0.356209 -0.584660 0.165848 0.186030 0.160125 0.155673 0.159166 0.159758 0.149050 0.161353 0.129249 0.161317 0.149950 0.160384 0.157764 0.156214 0.148084 0.211175 0.173333 0.153721 0.170034 0.148762 0.143401 0.164895 0.202440 0.148436 0.148608 0.150521 -0.00000 0.2673 -0.6132 1.9401 2.0522 -107.3533 -118.2093 -122.6266 0.4026 -1.2822 -0.0902 8.7097 -2.1462 -6.5635 0.4026 -1.2822 -0.0902 19.5056 31.5200 0.4741 -33.0224 0.3808 -8.1013 5.2272 -1.6871 9.1314 -4.4334 -9055.8691 -1492.3864 -1120.0885 67.7572 -127.2506 -179.5091 58.2512 5.1495 -5.1862 -1695.7589 -1691.0340 -478.1901 43.3023 -35.0700 20.0051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Empenthrin_EZCONF74 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2125102 RMSD=5.450e-09 Dipole=0.1074811,0.2765176,-0.7509159 Quadrupole=6.3852115,-1.4601307,-4.9250809,-1.109944,0.5740987,0.0823954 PG=C01 [X(C18H26O2)] 0 -0.9042450736 -1.0221607151 -0.3778819017 0 -0.073506785 0.2588786501 1.2907419083 0 1.9100720787 1.0734827112 -1.0580722319 0 2.6093344362 0.2092314771 -0.0345427133 0 1.2792546582 -0.2606524904 -0.6296229157 0 1.2986924548 2.3792060108 -0.5881628184 0 2.4220709661 1.1337109871 -2.4849227232 0 3.8447672047 -0.5537949309 -0.3194586956 0 0.0711086965 -0.2903404246 0.2154988675 0 4.8874733148 -0.7367840051 0.5066567125 0 4.9908563236 -0.1867618963 1.9053254995 0 6.0839970022 -1.5448979083 0.0713352974 0 -2.2141760852 -1.0578545977 0.2867457434 0 -3.0240280583 0.1746484526 -0.0854947018 0 -2.8449702689 -2.3068066601 -0.1351371125 0 -3.2254461991 0.392699394 -1.5604726137 0 -3.4674781067 0.9607972393 0.9027772976 0 -4.2980984229 2.2058996651 0.7957382202 0 -3.3985154884 -3.3214021364 -0.466783521 0 -5.6616862587 2.0444386894 1.4871875907 0 2.5022026048 0.5786865393 0.9785803446 0 1.3181872504 -1.044538912 -1.3760685548 0 2.0396469434 3.1808385601 -0.6748316271 0 0.4386124333 2.6491345878 -1.2105786004 0 0.9674680025 2.335000037 0.449465049 0 3.2434053771 1.8544339379 -2.5605598516 0 2.7841153722 0.1700466922 -2.8466563682 0 1.622964281 1.4644630781 -3.1561911073 0 3.9005199484 -1.0099445333 -1.3045941564 0 5.8780764437 0.4516430305 1.9964442512 0 4.1240632705 0.3976439932 2.2147569783 0 5.1219683381 -1.003967309 2.6250340034 0 6.9986179532 -0.9407462712 0.1159384256 0 6.2418777615 -2.3977273096 0.7431806442 0 5.9760824626 -1.9271636503 -0.9467237231 0 -2.048594539 -1.0859465444 1.3651652961 0 -3.6858441336 -0.4863004353 -2.0241475409 0 -3.8574410599 1.2549698982 -1.7698553509 0 -2.2631633792 0.5478392389 -2.0597919982 0 -3.2202690308 0.6725503365 1.9238867943 0 -4.4461880864 2.5008551633 -0.2452251353 0 -3.7523511832 3.0259170894 1.2798681247 0 -3.8860730647 -4.2234985449 -0.7601221554 0 -6.254367757 1.2625119853 1.0025006829 0 -5.5405866912 1.7694906278 2.5398981504 0 -6.2317163391 2.9775449647 1.4469230345 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:-.9042,-1.0222,-.3779;-.0735,.2589,1.2907;1.9101,1.0735,-1.0581;2.6093,.2092,-.0345;1.2793,-.2607,-.6296;1.2987,2.3792,-.5882;2.4221,1.1337,-2.4849;3.8448,-.5538,-.3195;.0711,-.2903,.2155;4.8875,-.7368,.5067;4.9909,-.1868,1.9053;6.084,-1.5449,.0713;-2.2142,-1.0579,.2867;-3.024,.1746,-.0855;-2.845,-2.3068,-.1351;-3.2254,.3927,-1.5605;-3.4675,.9608,.9028;-4.2981,2.2059,.7957;-3.3985,-3.3214,-.4668;-5.6617,2.0444,1.4872;2.5022,.5787,.9786;1.3182,-1.0445,-1.3761;2.0396,3.1808,-.6748;.4386,2.6491,-1.2106;.9675,2.335,.4495;3.2434,1.8544,-2.5606;2.7841,.17,-2.8467;1.623,1.4645,-3.1562;3.9005,-1.0099,-1.3046;5.8781,.4516,1.9964;4.1241,.3976,2.2148;5.122,-1.004,2.625;6.9986,-.9407,.1159;6.2419,-2.3977,.7432;5.9761,-1.9272,-.9467;-2.0486,-1.0859,1.3652;-3.6858,-.4863,-2.0241;-3.8574,1.255,-1.7699;-2.2632,.5478,-2.0598;-3.2203,.6725,1.9239;-4.4462,2.5009,-.2452;-3.7524,3.0259,1.2799;-3.8861,-4.2235,-.7601;-6.2544,1.2625,1.0025;-5.5406,1.7695,2.5399;-6.2317,2.9775,1.4469; 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 CONF74 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 1521.6671645681 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 -0.0432529992 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.261746 0.000000 3.574180 3.180423 0.000000 3.738910 2.992738 1.511129 0.000000 2.326143 2.405759 1.536690 1.531020 0.000000 4.057887 3.147857 1.516415 2.594815 2.640256 0.000000 4.489074 4.609651 1.517126 2.625660 2.586970 2.531982 0.000000 4.772410 4.313474 2.633748 1.479757 2.600767 3.893224 3.092083 0.000000 1.356089 1.216019 2.619882 2.598977 1.474696 3.046196 3.853209 3.820482 0.000000 5.865821 5.120299 3.819733 2.525423 3.812752 4.877230 4.304243 1.342828 4.845766 0.000000 6.376766 5.120945 4.456588 3.097022 4.495265 5.141376 5.255149 2.529407 5.202899 1.506482 0.000000 7.022149 6.531111 5.055010 3.893772 5.022567 6.223558 5.207601 2.479749 6.144064 1.508052 2.530417 0.000000 1.469327 2.706337 4.833276 4.997498 3.698557 4.991903 5.829227 6.110021 2.411780 7.112304 7.435798 8.315244 0.000000 2.451800 3.256793 5.108733 5.633699 4.359335 4.878387 6.028022 6.911275 3.144310 7.985813 8.266339 9.270251 1.521015 0.000000 2.340012 4.036940 5.906657 6.007496 4.630388 6.271673 6.715681 6.918064 3.562667 7.916284 8.370081 8.963793 1.461427 2.488402 0.000000 2.964511 4.252300 5.204750 6.033804 4.646039 5.035814 5.770455 7.240434 3.806296 8.447971 8.936171 9.647943 2.557145 1.504552 3.076309 0.000000 3.484591 3.487441 5.725004 6.194439 5.135335 5.191451 6.796558 7.566821 3.815664 8.534864 8.594499 9.909616 2.454632 1.338417 3.484540 2.539471 0.000000 4.828664 4.677937 6.577261 7.238002 6.262779 5.767953 7.554668 8.669823 5.065359 9.649750 9.656122 11.062601 3.905624 2.554566 4.831421 3.160697 1.500556 0.000000 3.393494 5.192590 6.917061 6.981867 5.592516 7.387518 7.602641 7.755417 4.657374 8.734154 9.264687 9.662483 2.663478 3.536664 1.202417 3.875649 4.496408 5.740581 0.000000 5.959510 5.869801 8.046902 8.607754 7.613868 7.270902 9.052857 10.019354 6.319282 10.953603 10.891729 12.363214 4.790680 3.595370 5.431313 4.236949 2.516021 1.537382 6.142654 0.000000 4.000823 2.614192 2.177934 1.083694 2.187786 2.673012 3.508608 2.184010 2.692159 2.764542 2.763723 4.261685 5.039953 5.642227 6.177272 6.267962 5.982378 6.994666 7.219297 8.310006 0.000000 2.436408 3.278351 2.222041 2.244703 1.083132 3.513290 2.681956 2.782240 2.158033 4.047119 4.999183 5.005825 3.904193 4.691144 4.523838 4.769095 5.667195 6.842862 5.315843 8.152218 3.095339 0.000000 5.140027 4.106915 2.145836 3.092727 3.524784 1.095052 2.759241 4.163200 4.088632 4.985358 5.167938 6.264672 6.081625 5.918218 7.366479 6.023229 6.143766 6.578761 8.479153 8.079373 3.117519 4.343507 0.000000 3.996881 3.497455 2.161280 3.471055 3.083999 1.095445 2.802600 4.759700 3.287745 5.848564 6.202749 7.148677 4.798024 4.402133 6.041510 4.317320 4.751242 5.163157 7.136112 6.697555 3.652065 3.800561 1.770041 0.000000 3.931710 2.470153 2.180045 2.729264 2.828260 1.090108 3.488495 4.149124 2.783992 4.980519 4.966535 6.432376 4.654116 4.570048 6.035132 5.039138 4.665048 5.278519 7.203902 6.716173 2.391654 3.857053 1.768913 1.770343 0.000000 5.499262 5.327310 2.155257 3.080503 3.472751 2.819157 1.095332 3.344209 4.729696 4.338800 5.211928 5.152794 6.809829 6.944663 7.763177 6.706928 7.604554 8.262115 8.676883 9.783712 3.834374 3.676075 2.600837 3.212610 3.804088 0.000000 4.595673 5.029111 2.186134 2.817812 2.713917 3.491083 1.091135 2.834723 4.116935 4.060932 5.251509 4.727042 6.025684 6.431063 6.721142 6.149689 7.332528 8.220066 7.488587 9.676110 3.857317 2.405575 3.786281 3.784708 4.341848 1.769169 0.000000 4.504341 4.909853 2.153462 3.506169 3.078588 2.745301 1.094792 4.129991 4.105592 5.377635 6.299856 6.274870 5.739298 5.717284 6.581161 5.215561 6.530047 7.157266 7.439938 8.658145 4.319027 3.091410 3.045770 2.567400 3.766732 1.769939 1.766238 0.000000 4.893333 4.913102 2.891941 2.183250 2.808568 4.332334 2.859064 1.087048 4.182452 2.080703 3.488559 2.635703 6.318557 7.130135 6.967863 7.267206 7.940007 9.053750 7.701992 10.419169 3.113186 2.583553 4.628403 5.038105 4.782068 3.195921 2.239798 3.839058 0.000000 7.335490 5.996375 5.045970 3.855949 5.343478 5.600576 5.700161 3.241706 6.119083 2.147818 1.096824 2.781119 8.407509 9.146511 9.393840 9.773907 9.423096 10.395848 10.313027 11.660294 3.528273 5.865577 5.414588 6.685935 5.482176 5.447532 5.753913 6.758804 4.116287 0.000000 5.832796 4.300309 4.008731 2.718318 4.076369 4.445860 5.052283 2.721303 4.571301 2.187996 1.090233 3.494147 6.782992 7.512396 7.836038 8.262425 7.724632 8.730190 8.809719 9.949984 2.047277 4.779839 4.521138 5.512230 4.102889 5.069659 5.240722 6.020023 3.796987 1.768372 0.000000 6.732985 5.510724 5.310117 3.854676 5.090359 6.032241 6.162043 3.240978 5.641481 2.147998 1.096811 2.781992 7.699968 8.665642 8.531591 9.441847 8.978032 10.118657 9.355666 11.263866 3.475453 5.520799 6.156494 7.070424 5.756881 6.212072 6.064921 7.194355 4.115088 1.756595 1.768801 0.000000 7.918695 7.268715 5.597206 4.539923 5.807711 6.633777 5.657971 3.207191 6.958687 2.156662 2.793117 1.097051 9.215121 10.086531 9.941096 10.446048 10.666497 11.746459 10.682110 13.079563 4.823959 5.874023 6.496474 7.594772 6.871428 5.392430 5.269996 6.737174 3.408946 2.594352 3.802551 3.133907 0.000000 7.363154 6.873242 5.835953 4.538332 5.574882 7.001903 6.122306 3.205531 6.542012 2.156174 2.793565 1.097096 8.573706 9.651986 9.129650 10.135261 10.275055 11.501619 9.759835 12.727184 4.785355 5.528568 7.126703 7.935104 7.092558 6.163312 5.606827 7.173282 3.406065 3.133996 3.803259 2.595792 1.757522 0.000000 6.962867 6.810475 5.054574 4.090385 4.993797 6.367995 4.936194 2.611916 6.236880 2.171264 3.483368 1.092802 8.328114 9.282312 8.866441 9.509289 10.046980 11.210583 9.489854 12.535358 4.696160 4.760184 6.454544 7.188581 6.723214 4.936848 4.265758 5.944284 2.297242 3.785573 4.339316 3.786721 1.774218 1.774219 0.000000 2.086101 2.390620 5.119205 5.033187 3.966720 5.198760 6.303722 6.152467 2.539264 6.997713 7.117175 8.247647 1.091419 2.155223 2.091799 3.482920 2.533021 4.027501 3.189919 4.782116 4.861091 4.341808 6.251461 5.174117 4.651668 7.215429 6.532384 6.358270 6.521147 8.099062 6.405041 7.280863 9.134205 8.416624 8.393326 0.000000 3.276375 4.959109 5.889015 6.638642 5.162153 5.926110 6.335880 7.721439 4.378254 8.942566 9.529723 10.047959 2.798698 2.152494 2.754936 1.095263 3.272410 3.946461 3.247421 4.757948 6.960064 5.076610 6.931797 5.244425 5.977609 7.333572 6.554974 5.768054 7.638382 10.416980 8.929968 9.972985 10.906155 10.481952 9.828009 3.811509 0.000000 3.980487 4.967657 5.814102 6.776730 5.475663 5.407959 6.321257 8.043587 4.665096 9.253276 9.689061 10.491017 3.504153 2.167658 4.047673 1.089389 2.716905 2.771411 4.780355 3.806165 6.961058 5.677142 6.299500 4.551106 5.419557 7.169839 6.815191 5.656912 8.095200 10.469510 8.961950 10.249275 11.235275 11.029678 10.368303 4.310472 1.768087 0.000000 2.672149 4.013000 4.323845 5.287488 3.904839 4.266897 4.740823 6.445865 3.365757 7.705097 8.299554 8.865458 2.843746 2.148496 3.491676 1.095160 3.224550 3.878682 4.335635 5.135254 5.651670 3.978595 5.231154 3.526499 4.464000 5.681572 5.122197 4.140565 6.402188 9.096268 7.687067 8.882335 9.629656 9.427022 8.674660 3.800740 1.759186 1.767998 0.000000 3.678879 3.236373 5.947540 6.167203 5.257090 5.444638 7.175393 7.513405 3.831307 8.350464 8.255988 9.742607 2.585876 2.079430 3.641016 3.495583 1.089433 2.187600 4.658190 2.834308 5.800784 5.868193 6.380561 5.207607 4.740759 7.955262 7.685260 7.063372 7.997469 9.101316 7.355229 8.537871 10.502240 10.017629 9.978567 2.185704 4.140854 3.793275 4.098939 0.000000 4.997459 5.148397 6.565071 7.421342 6.368232 5.756393 7.352436 8.836082 5.330010 9.907819 10.045196 11.285084 4.234299 2.731170 5.068494 2.768467 2.155820 1.092032 5.919914 2.164949 7.312494 6.861243 6.535518 4.981483 5.460565 8.056580 8.029782 6.810466 9.116771 10.761728 9.161016 10.586396 11.956531 11.798636 11.345624 4.605101 3.558902 2.055079 3.445652 3.090408 0.000000 5.219845 4.603316 6.429697 7.080426 6.305930 5.424096 7.475131 8.549175 5.171972 9.455281 9.335747 10.913599 4.475429 3.244134 5.591379 3.908836 2.118507 1.097566 6.592758 2.156813 6.723032 7.023743 6.114908 4.889628 4.841862 8.066094 8.240728 7.142183 9.029621 9.994274 8.355821 9.838851 11.518354 11.383697 11.141505 4.451683 4.822511 3.528188 4.417225 2.497240 1.755850 0.000000 4.391579 6.231646 7.857613 7.897207 6.511666 8.396849 8.453834 8.568944 5.663997 9.525598 10.109388 10.357052 3.729943 4.532322 2.268967 4.731413 5.460529 6.627792 1.066554 6.891316 8.178883 6.129396 9.483968 8.132583 8.248264 9.540037 8.255197 8.273061 8.441233 11.171133 9.714275 10.147388 11.402651 10.400421 10.127689 4.211580 3.950253 5.570817 5.204675 5.623032 6.767258 7.532162 0.000000 5.979047 6.268445 8.422575 8.986105 7.857438 7.799098 9.351968 10.345969 6.560669 11.330652 11.374118 12.687942 4.713762 3.578027 5.065397 4.061991 2.804947 2.181678 5.597049 1.094350 8.783263 8.265813 8.676641 7.184457 7.321953 10.161371 9.884517 8.909987 10.658728 12.200067 10.484722 11.712838 13.464099 13.023853 12.788957 4.830664 4.337771 3.664870 5.081152 3.225331 2.521870 3.073535 6.229925 0.000000 6.148367 5.807866 8.303140 8.688117 7.789582 7.545347 9.436999 10.082581 6.413802 10.916040 10.730373 12.337338 4.912798 3.971055 5.571208 4.905963 2.762595 2.185480 6.288545 1.094742 8.279021 8.384291 8.353821 7.112712 6.858898 10.157776 10.043598 9.157234 10.565977 11.507299 9.766941 11.017686 13.055750 12.626178 12.587909 4.661280 5.418411 4.655286 5.778502 2.639436 3.080505 2.522711 7.038712 1.769209 0.000000 6.907207 6.733430 8.728641 9.382030 8.438759 7.823467 9.682312 10.822476 7.205629 11.760813 11.669152 13.191722 5.811290 4.527008 6.472815 4.976295 3.464734 2.181366 7.167010 1.094186 9.069466 9.008190 8.541582 7.187729 7.296303 10.348876 10.373143 9.228981 11.230901 12.382618 10.699889 12.089108 13.862405 13.600712 13.372212 5.832423 5.525217 4.353402 5.826657 3.822213 2.505735 2.485457 7.888480 1.771825 1.769647 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:-.8369,1.1871,.3225;-.1858,-.2634,-1.2862;1.787,-1.1269,1.0542;2.5314,-.3954,-.0387;1.2718,.2345,.5619;1.0398,-2.3928,.6817;2.3371,-1.1528,2.4679;3.8421,.2603,.1659;.045,.3312,-.2509;4.87,.2933,-.6975;4.8754,-.3449,-2.0621;6.1512,1.0063,-.3446;-2.1584,1.3101,-.3078;-3.0688,.1853,.1607;-2.6541,2.6365,.0535;-3.2419,.0742,1.6511;-3.6165,-.6108,-.7654;-4.5574,-1.7616,-.5601;-3.0981,3.7174,.3371;-5.9213,-1.5101,-1.2234;2.3569,-.8113,-1.024;1.4089,1.0533,1.2576;1.704,-3.2557,.7974;.1787,-2.5417,1.3422;.6808,-2.3775,-.3475;3.0885,-1.9437,2.5655;2.8003,-.2091,2.7601;1.5325,-1.3652,3.1793;3.9727,.7657,1.1194;5.6948,-1.0701,-2.1377;3.9476,-.86,-2.3119;5.0598,.4124,-2.8338;7.0026,.3151,-.3766;6.3672,1.7992,-1.0714;6.1131,1.456,.6506;-2.026,1.259,-1.39;-3.6018,1.019,2.0722;-3.9456,-.7094,1.9297;-2.283,-.1436,2.1331;-3.3764,-.4079,-1.8084;-4.6988,-1.9796,.5006;-4.1077,-2.6573,-1.0075;-3.4882,4.6779,.5875;-6.4212,-.6476,-.7719;-5.809,-1.31,-2.2939;-6.5755,-2.3799,-1.1109; 0.5682800 0.1426742 0.1336506 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= 1.94D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.10D-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= 605 605 605 605 605 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212510170905 -852.212510171 1 8.482646256339e+02 -5.024926882397e+03 1.802824091246e+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 5.0563 245.21 0.1762 0.000 75 76 0.60605 75 77 -0.34372 -852.026693941 2 Singlet-A 5.3902 230.02 0.0298 0.000 75 76 0.35068 75 77 0.61048 3 Singlet-A 5.5641 222.83 0.0200 0.000 71 76 0.10929 72 76 0.14924 73 76 -0.12873 74 76 0.55106 74 77 -0.25195 75 78 0.14070 4 Singlet-A 5.5760 222.35 0.0209 0.000 74 76 -0.13623 75 78 0.57186 75 79 0.22623 75 80 0.27570 5 Singlet-A 5.8573 211.67 0.2231 0.000 70 76 0.10326 71 76 -0.14879 72 76 -0.14947 72 77 0.13967 73 76 0.21084 73 77 -0.13346 74 76 0.39369 74 77 0.38361 6 Singlet-A 5.9192 209.46 0.0681 0.000 75 78 -0.35572 75 79 0.27846 75 80 0.45352 75 82 -0.13498 75 83 0.10443 7 Singlet-A 5.9306 209.06 0.1209 0.000 70 76 -0.13532 71 76 0.12944 71 77 -0.13712 72 76 0.29926 73 76 -0.18377 73 77 0.11884 74 77 0.46949 75 79 0.11430 8 Singlet-A 6.0468 205.04 0.2081 0.000 75 79 0.38906 75 80 -0.38327 75 81 -0.35980 75 82 -0.14534 9 Singlet-A 6.0731 204.15 0.0176 0.000 75 79 0.22994 75 80 -0.12709 75 81 0.42931 75 82 -0.13847 75 83 0.28385 75 84 -0.35062 10 Singlet-A 6.1176 202.67 0.0047 0.000 71 76 -0.19303 71 77 -0.16626 72 76 0.36241 72 77 0.44549 72 79 -0.12789 PT34797.800S 2024-10-10T11:34:50.000 -19.17365 -19.11762 -10.30970 -10.26108 -10.19813 -10.18624 -10.18543 -10.18386 -10.18278 -10.17665 -10.17534 -10.17053 -10.16600 -10.16082 -10.15951 -10.15763 -10.15598 -10.15573 -10.15484 -10.15484 -1.11211 -1.02767 -0.88375 -0.83684 -0.80592 -0.78990 -0.75416 -0.73996 -0.72254 -0.69615 -0.68872 -0.68645 -0.68408 -0.64343 -0.61375 -0.56900 -0.55085 -0.54318 -0.53568 -0.52946 -0.49889 -0.49746 -0.49453 -0.47230 -0.46650 -0.45265 -0.44546 -0.43386 -0.42926 -0.42600 -0.42326 -0.41081 -0.40558 -0.39711 -0.39108 -0.38349 -0.37927 -0.37877 -0.37751 -0.37152 -0.36865 -0.36541 -0.36232 -0.35133 -0.34653 -0.33462 -0.32795 -0.31998 -0.31737 -0.30469 -0.29251 -0.28351 -0.27965 -0.24971 -0.22655 -0.01550 -0.01220 0.00317 0.01169 0.01325 0.01671 0.01998 0.02155 0.02713 0.03088 0.03714 0.03946 0.04026 0.04322 0.04694 0.05046 0.05186 0.05609 0.05654 0.06280 0.06598 0.06636 0.07225 0.07480 0.07677 0.08048 0.08464 0.08579 0.08999 0.09178 0.09480 0.10008 0.10431 0.10611 0.11203 0.11555 0.11696 0.12082 0.12344 0.12597 0.12934 0.13344 0.13420 0.13751 0.14031 0.14144 0.14474 0.15201 0.15258 0.15866 0.16058 0.16479 0.16587 0.16934 0.17405 0.17609 0.18103 0.18328 0.18504 0.18738 0.19010 0.19398 0.19505 0.19780 0.20162 0.20278 0.20440 0.20821 0.21131 0.21636 0.21905 0.22387 0.22502 0.22769 0.22931 0.23329 0.23507 0.23905 0.24084 0.24389 0.24579 0.24796 0.24839 0.24958 0.25513 0.25675 0.26150 0.26340 0.26673 0.27036 0.27231 0.27424 0.27779 0.28033 0.28386 0.28685 0.29002 0.29309 0.29556 0.29946 0.30305 0.30765 0.31161 0.31340 0.31542 0.32175 0.32531 0.32937 0.33489 0.34494 0.34859 0.35253 0.35692 0.36190 0.36879 0.37371 0.37691 0.38223 0.38840 0.39314 0.40606 0.41266 0.42054 0.42513 0.42819 0.42933 0.43654 0.44503 0.45247 0.45742 0.46234 0.46604 0.47238 0.48319 0.48522 0.49472 0.50761 0.51645 0.51809 0.52648 0.53444 0.53540 0.54399 0.54858 0.56384 0.56871 0.57367 0.57886 0.58740 0.59279 0.59747 0.60161 0.61077 0.61595 0.61877 0.62445 0.62871 0.62927 0.63421 0.64018 0.64272 0.65464 0.65983 0.66337 0.66620 0.66872 0.67336 0.67703 0.67990 0.68418 0.68612 0.69326 0.69583 0.69742 0.69948 0.70626 0.70877 0.71233 0.71592 0.71739 0.72425 0.72635 0.73020 0.73384 0.73913 0.74150 0.74501 0.74986 0.75419 0.75669 0.76512 0.76754 0.77140 0.77937 0.78738 0.79634 0.79897 0.79981 0.80816 0.81729 0.82152 0.82514 0.84268 0.84649 0.85914 0.88010 0.88792 0.90033 0.91026 0.91421 0.92204 0.93359 0.94351 0.95609 0.96843 0.98327 0.99206 1.00069 1.00511 1.01014 1.02506 1.03458 1.03754 1.04483 1.07854 1.08752 1.09643 1.10207 1.10955 1.12810 1.14510 1.14820 1.15501 1.17502 1.18363 1.19183 1.20771 1.22912 1.23558 1.24827 1.25655 1.26776 1.27560 1.28835 1.29976 1.31427 1.32896 1.33577 1.34439 1.35600 1.37279 1.38055 1.39646 1.40193 1.41790 1.42298 1.43546 1.44066 1.45313 1.45851 1.46591 1.47163 1.47315 1.47481 1.48211 1.48645 1.49773 1.50322 1.50796 1.50975 1.51610 1.52525 1.52955 1.54353 1.55135 1.56503 1.56962 1.57797 1.58172 1.58531 1.58871 1.59425 1.59929 1.60505 1.61447 1.61848 1.62573 1.62843 1.63693 1.63861 1.64870 1.65259 1.65979 1.67076 1.68424 1.69236 1.69742 1.70649 1.71066 1.71645 1.72178 1.73076 1.73171 1.73927 1.75064 1.75446 1.76071 1.76820 1.76961 1.78056 1.78668 1.79149 1.80007 1.81472 1.81845 1.82752 1.83399 1.84573 1.85633 1.86446 1.86931 1.88841 1.89523 1.90680 1.90913 1.91703 1.93260 1.95182 1.96271 1.96855 1.98193 1.98666 2.00792 2.01464 2.02484 2.04027 2.05001 2.05341 2.06326 2.07213 2.08006 2.08451 2.10026 2.10956 2.12183 2.13519 2.13774 2.14791 2.14962 2.17024 2.17902 2.18420 2.19030 2.20799 2.21987 2.23767 2.24217 2.27306 2.28840 2.31560 2.32728 2.34763 2.35216 2.35615 2.37307 2.38975 2.42243 2.42621 2.43427 2.44061 2.45075 2.46368 2.46743 2.47143 2.48005 2.48137 2.49651 2.51145 2.51616 2.52124 2.53064 2.53458 2.54133 2.55008 2.55217 2.55526 2.55877 2.56775 2.56920 2.57917 2.58519 2.60043 2.61636 2.61770 2.62020 2.62982 2.63589 2.63820 2.64768 2.65757 2.66471 2.66792 2.67518 2.68663 2.69252 2.69981 2.70751 2.72111 2.73057 2.74442 2.75758 2.76155 2.76568 2.77274 2.77810 2.80041 2.80696 2.82841 2.84065 2.86022 2.86285 2.86601 2.87922 2.88573 2.89734 2.91098 2.91583 2.93431 2.95174 2.96782 2.97677 2.98200 2.98946 3.00682 3.01298 3.03661 3.04840 3.05947 3.06569 3.08028 3.09194 3.10201 3.11181 3.12928 3.13518 3.16214 3.17272 3.18670 3.21629 3.22184 3.24347 3.27815 3.30075 3.31484 3.33459 3.36094 3.37581 3.40853 3.43239 3.46362 3.58435 3.58588 3.63800 3.66090 3.68221 3.70339 3.71003 3.76829 3.80325 3.81120 3.81481 3.81894 3.82329 3.82870 3.83463 3.84048 3.84389 3.85328 3.85625 3.89450 3.92469 4.03681 4.08230 4.10155 4.15242 4.19650 4.22779 4.27764 4.28951 4.31758 4.40711 4.45906 4.56672 4.59872 5.12220 5.13166 5.29766 5.38447 5.65518 5.90434 23.55613 23.69671 23.71651 23.80886 23.84354 23.87710 23.89487 23.90306 23.93990 23.97670 23.97856 23.99195 23.99535 24.00194 24.01578 24.24928 24.26864 25.13285 49.93571 50.02599 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 0.102399 -0.321184 0.254492 0.583151 -0.017711 -0.598478 -0.573082 -0.173458 -0.638515 0.175044 -0.768453 -0.643854 -0.245192 0.850920 0.191098 -0.749267 -0.367862 -0.294467 -0.356209 -0.584660 0.165848 0.186030 0.160125 0.155673 0.159166 0.159758 0.149050 0.161353 0.129249 0.161317 0.149950 0.160384 0.157764 0.156214 0.148084 0.211175 0.173333 0.153721 0.170034 0.148762 0.143401 0.164895 0.202440 0.148436 0.148608 0.150521 -0.00000 0.2673 -0.6132 1.9401 2.0522 -107.3533 -118.2093 -122.6266 0.4026 -1.2822 -0.0902 8.7097 -2.1462 -6.5635 0.4026 -1.2822 -0.0902 19.5056 31.5200 0.4741 -33.0224 0.3808 -8.1013 5.2272 -1.6871 9.1314 -4.4334 -9055.8691 -1492.3864 -1120.0885 67.7572 -127.2506 -179.5091 58.2512 5.1495 -5.1862 -1695.7589 -1691.0340 -478.1901 43.3023 -35.0700 20.0051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Empenthrin_EZ CONF74 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2125102 RMSD=5.262e-09 PG=C01 [X(C18H26O2)] 0 -0.9042450736 -1.0221607151 -0.3778819017 0 -0.073506785 0.2588786501 1.2907419083 0 1.9100720787 1.0734827112 -1.0580722319 0 2.6093344362 0.2092314771 -0.0345427133 0 1.2792546582 -0.2606524904 -0.6296229157 0 1.2986924548 2.3792060108 -0.5881628184 0 2.4220709661 1.1337109871 -2.4849227232 0 3.8447672047 -0.5537949309 -0.3194586956 0 0.0711086965 -0.2903404246 0.2154988675 0 4.8874733148 -0.7367840051 0.5066567125 0 4.9908563236 -0.1867618963 1.9053254995 0 6.0839970022 -1.5448979083 0.0713352974 0 -2.2141760852 -1.0578545977 0.2867457434 0 -3.0240280583 0.1746484526 -0.0854947018 0 -2.8449702689 -2.3068066601 -0.1351371125 0 -3.2254461991 0.392699394 -1.5604726137 0 -3.4674781067 0.9607972393 0.9027772976 0 -4.2980984229 2.2058996651 0.7957382202 0 -3.3985154884 -3.3214021364 -0.466783521 0 -5.6616862587 2.0444386894 1.4871875907 0 2.5022026048 0.5786865393 0.9785803446 0 1.3181872504 -1.044538912 -1.3760685548 0 2.0396469434 3.1808385601 -0.6748316271 0 0.4386124333 2.6491345878 -1.2105786004 0 0.9674680025 2.335000037 0.449465049 0 3.2434053771 1.8544339379 -2.5605598516 0 2.7841153722 0.1700466922 -2.8466563682 0 1.622964281 1.4644630781 -3.1561911073 0 3.9005199484 -1.0099445333 -1.3045941564 0 5.8780764437 0.4516430305 1.9964442512 0 4.1240632705 0.3976439932 2.2147569783 0 5.1219683381 -1.003967309 2.6250340034 0 6.9986179532 -0.9407462712 0.1159384256 0 6.2418777615 -2.3977273096 0.7431806442 0 5.9760824626 -1.9271636503 -0.9467237231 0 -2.048594539 -1.0859465444 1.3651652961 0 -3.6858441336 -0.4863004353 -2.0241475409 0 -3.8574410599 1.2549698982 -1.7698553509 0 -2.2631633792 0.5478392389 -2.0597919982 0 -3.2202690308 0.6725503365 1.9238867943 0 -4.4461880864 2.5008551633 -0.2452251353 0 -3.7523511832 3.0259170894 1.2798681247 0 -3.8860730647 -4.2234985449 -0.7601221554 0 -6.254367757 1.2625119853 1.0025006829 0 -5.5405866912 1.7694906278 2.5398981504 0 -6.2317163391 2.9775449647 1.4469230345 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:-.9042,-1.0222,-.3779;-.0735,.2589,1.2907;1.9101,1.0735,-1.0581;2.6093,.2092,-.0345;1.2793,-.2607,-.6296;1.2987,2.3792,-.5882;2.4221,1.1337,-2.4849;3.8448,-.5538,-.3195;.0711,-.2903,.2155;4.8875,-.7368,.5067;4.9909,-.1868,1.9053;6.084,-1.5449,.0713;-2.2142,-1.0579,.2867;-3.024,.1746,-.0855;-2.845,-2.3068,-.1351;-3.2254,.3927,-1.5605;-3.4675,.9608,.9028;-4.2981,2.2059,.7957;-3.3985,-3.3214,-.4668;-5.6617,2.0444,1.4872;2.5022,.5787,.9786;1.3182,-1.0445,-1.3761;2.0396,3.1808,-.6748;.4386,2.6491,-1.2106;.9675,2.335,.4495;3.2434,1.8544,-2.5606;2.7841,.17,-2.8467;1.623,1.4645,-3.1562;3.9005,-1.0099,-1.3046;5.8781,.4516,1.9964;4.1241,.3976,2.2148;5.122,-1.004,2.625;6.9986,-.9407,.1159;6.2419,-2.3977,.7432;5.9761,-1.9272,-.9467;-2.0486,-1.0859,1.3652;-3.6858,-.4863,-2.0241;-3.8574,1.255,-1.7699;-2.2632,.5478,-2.0598;-3.2203,.6725,1.9239;-4.4462,2.5009,-.2452;-3.7524,3.0259,1.2799;-3.8861,-4.2235,-.7601;-6.2544,1.2625,1.0025;-5.5406,1.7695,2.5399;-6.2317,2.9775,1.4469; 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 CONF74 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 1521.6671645681 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 -0.0432529992 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.261746 0.000000 3.574180 3.180423 0.000000 3.738910 2.992738 1.511129 0.000000 2.326143 2.405759 1.536690 1.531020 0.000000 4.057887 3.147857 1.516415 2.594815 2.640256 0.000000 4.489074 4.609651 1.517126 2.625660 2.586970 2.531982 0.000000 4.772410 4.313474 2.633748 1.479757 2.600767 3.893224 3.092083 0.000000 1.356089 1.216019 2.619882 2.598977 1.474696 3.046196 3.853209 3.820482 0.000000 5.865821 5.120299 3.819733 2.525423 3.812752 4.877230 4.304243 1.342828 4.845766 0.000000 6.376766 5.120945 4.456588 3.097022 4.495265 5.141376 5.255149 2.529407 5.202899 1.506482 0.000000 7.022149 6.531111 5.055010 3.893772 5.022567 6.223558 5.207601 2.479749 6.144064 1.508052 2.530417 0.000000 1.469327 2.706337 4.833276 4.997498 3.698557 4.991903 5.829227 6.110021 2.411780 7.112304 7.435798 8.315244 0.000000 2.451800 3.256793 5.108733 5.633699 4.359335 4.878387 6.028022 6.911275 3.144310 7.985813 8.266339 9.270251 1.521015 0.000000 2.340012 4.036940 5.906657 6.007496 4.630388 6.271673 6.715681 6.918064 3.562667 7.916284 8.370081 8.963793 1.461427 2.488402 0.000000 2.964511 4.252300 5.204750 6.033804 4.646039 5.035814 5.770455 7.240434 3.806296 8.447971 8.936171 9.647943 2.557145 1.504552 3.076309 0.000000 3.484591 3.487441 5.725004 6.194439 5.135335 5.191451 6.796558 7.566821 3.815664 8.534864 8.594499 9.909616 2.454632 1.338417 3.484540 2.539471 0.000000 4.828664 4.677937 6.577261 7.238002 6.262779 5.767953 7.554668 8.669823 5.065359 9.649750 9.656122 11.062601 3.905624 2.554566 4.831421 3.160697 1.500556 0.000000 3.393494 5.192590 6.917061 6.981867 5.592516 7.387518 7.602641 7.755417 4.657374 8.734154 9.264687 9.662483 2.663478 3.536664 1.202417 3.875649 4.496408 5.740581 0.000000 5.959510 5.869801 8.046902 8.607754 7.613868 7.270902 9.052857 10.019354 6.319282 10.953603 10.891729 12.363214 4.790680 3.595370 5.431313 4.236949 2.516021 1.537382 6.142654 0.000000 4.000823 2.614192 2.177934 1.083694 2.187786 2.673012 3.508608 2.184010 2.692159 2.764542 2.763723 4.261685 5.039953 5.642227 6.177272 6.267962 5.982378 6.994666 7.219297 8.310006 0.000000 2.436408 3.278351 2.222041 2.244703 1.083132 3.513290 2.681956 2.782240 2.158033 4.047119 4.999183 5.005825 3.904193 4.691144 4.523838 4.769095 5.667195 6.842862 5.315843 8.152218 3.095339 0.000000 5.140027 4.106915 2.145836 3.092727 3.524784 1.095052 2.759241 4.163200 4.088632 4.985358 5.167938 6.264672 6.081625 5.918218 7.366479 6.023229 6.143766 6.578761 8.479153 8.079373 3.117519 4.343507 0.000000 3.996881 3.497455 2.161280 3.471055 3.083999 1.095445 2.802600 4.759700 3.287745 5.848564 6.202749 7.148677 4.798024 4.402133 6.041510 4.317320 4.751242 5.163157 7.136112 6.697555 3.652065 3.800561 1.770041 0.000000 3.931710 2.470153 2.180045 2.729264 2.828260 1.090108 3.488495 4.149124 2.783992 4.980519 4.966535 6.432376 4.654116 4.570048 6.035132 5.039138 4.665048 5.278519 7.203902 6.716173 2.391654 3.857053 1.768913 1.770343 0.000000 5.499262 5.327310 2.155257 3.080503 3.472751 2.819157 1.095332 3.344209 4.729696 4.338800 5.211928 5.152794 6.809829 6.944663 7.763177 6.706928 7.604554 8.262115 8.676883 9.783712 3.834374 3.676075 2.600837 3.212610 3.804088 0.000000 4.595673 5.029111 2.186134 2.817812 2.713917 3.491083 1.091135 2.834723 4.116935 4.060932 5.251509 4.727042 6.025684 6.431063 6.721142 6.149689 7.332528 8.220066 7.488587 9.676110 3.857317 2.405575 3.786281 3.784708 4.341848 1.769169 0.000000 4.504341 4.909853 2.153462 3.506169 3.078588 2.745301 1.094792 4.129991 4.105592 5.377635 6.299856 6.274870 5.739298 5.717284 6.581161 5.215561 6.530047 7.157266 7.439938 8.658145 4.319027 3.091410 3.045770 2.567400 3.766732 1.769939 1.766238 0.000000 4.893333 4.913102 2.891941 2.183250 2.808568 4.332334 2.859064 1.087048 4.182452 2.080703 3.488559 2.635703 6.318557 7.130135 6.967863 7.267206 7.940007 9.053750 7.701992 10.419169 3.113186 2.583553 4.628403 5.038105 4.782068 3.195921 2.239798 3.839058 0.000000 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7.215429 6.532384 6.358270 6.521147 8.099062 6.405041 7.280863 9.134205 8.416624 8.393326 0.000000 3.276375 4.959109 5.889015 6.638642 5.162153 5.926110 6.335880 7.721439 4.378254 8.942566 9.529723 10.047959 2.798698 2.152494 2.754936 1.095263 3.272410 3.946461 3.247421 4.757948 6.960064 5.076610 6.931797 5.244425 5.977609 7.333572 6.554974 5.768054 7.638382 10.416980 8.929968 9.972985 10.906155 10.481952 9.828009 3.811509 0.000000 3.980487 4.967657 5.814102 6.776730 5.475663 5.407959 6.321257 8.043587 4.665096 9.253276 9.689061 10.491017 3.504153 2.167658 4.047673 1.089389 2.716905 2.771411 4.780355 3.806165 6.961058 5.677142 6.299500 4.551106 5.419557 7.169839 6.815191 5.656912 8.095200 10.469510 8.961950 10.249275 11.235275 11.029678 10.368303 4.310472 1.768087 0.000000 2.672149 4.013000 4.323845 5.287488 3.904839 4.266897 4.740823 6.445865 3.365757 7.705097 8.299554 8.865458 2.843746 2.148496 3.491676 1.095160 3.224550 3.878682 4.335635 5.135254 5.651670 3.978595 5.231154 3.526499 4.464000 5.681572 5.122197 4.140565 6.402188 9.096268 7.687067 8.882335 9.629656 9.427022 8.674660 3.800740 1.759186 1.767998 0.000000 3.678879 3.236373 5.947540 6.167203 5.257090 5.444638 7.175393 7.513405 3.831307 8.350464 8.255988 9.742607 2.585876 2.079430 3.641016 3.495583 1.089433 2.187600 4.658190 2.834308 5.800784 5.868193 6.380561 5.207607 4.740759 7.955262 7.685260 7.063372 7.997469 9.101316 7.355229 8.537871 10.502240 10.017629 9.978567 2.185704 4.140854 3.793275 4.098939 0.000000 4.997459 5.148397 6.565071 7.421342 6.368232 5.756393 7.352436 8.836082 5.330010 9.907819 10.045196 11.285084 4.234299 2.731170 5.068494 2.768467 2.155820 1.092032 5.919914 2.164949 7.312494 6.861243 6.535518 4.981483 5.460565 8.056580 8.029782 6.810466 9.116771 10.761728 9.161016 10.586396 11.956531 11.798636 11.345624 4.605101 3.558902 2.055079 3.445652 3.090408 0.000000 5.219845 4.603316 6.429697 7.080426 6.305930 5.424096 7.475131 8.549175 5.171972 9.455281 9.335747 10.913599 4.475429 3.244134 5.591379 3.908836 2.118507 1.097566 6.592758 2.156813 6.723032 7.023743 6.114908 4.889628 4.841862 8.066094 8.240728 7.142183 9.029621 9.994274 8.355821 9.838851 11.518354 11.383697 11.141505 4.451683 4.822511 3.528188 4.417225 2.497240 1.755850 0.000000 4.391579 6.231646 7.857613 7.897207 6.511666 8.396849 8.453834 8.568944 5.663997 9.525598 10.109388 10.357052 3.729943 4.532322 2.268967 4.731413 5.460529 6.627792 1.066554 6.891316 8.178883 6.129396 9.483968 8.132583 8.248264 9.540037 8.255197 8.273061 8.441233 11.171133 9.714275 10.147388 11.402651 10.400421 10.127689 4.211580 3.950253 5.570817 5.204675 5.623032 6.767258 7.532162 0.000000 5.979047 6.268445 8.422575 8.986105 7.857438 7.799098 9.351968 10.345969 6.560669 11.330652 11.374118 12.687942 4.713762 3.578027 5.065397 4.061991 2.804947 2.181678 5.597049 1.094350 8.783263 8.265813 8.676641 7.184457 7.321953 10.161371 9.884517 8.909987 10.658728 12.200067 10.484722 11.712838 13.464099 13.023853 12.788957 4.830664 4.337771 3.664870 5.081152 3.225331 2.521870 3.073535 6.229925 0.000000 6.148367 5.807866 8.303140 8.688117 7.789582 7.545347 9.436999 10.082581 6.413802 10.916040 10.730373 12.337338 4.912798 3.971055 5.571208 4.905963 2.762595 2.185480 6.288545 1.094742 8.279021 8.384291 8.353821 7.112712 6.858898 10.157776 10.043598 9.157234 10.565977 11.507299 9.766941 11.017686 13.055750 12.626178 12.587909 4.661280 5.418411 4.655286 5.778502 2.639436 3.080505 2.522711 7.038712 1.769209 0.000000 6.907207 6.733430 8.728641 9.382030 8.438759 7.823467 9.682312 10.822476 7.205629 11.760813 11.669152 13.191722 5.811290 4.527008 6.472815 4.976295 3.464734 2.181366 7.167010 1.094186 9.069466 9.008190 8.541582 7.187729 7.296303 10.348876 10.373143 9.228981 11.230901 12.382618 10.699889 12.089108 13.862405 13.600712 13.372212 5.832423 5.525217 4.353402 5.826657 3.822213 2.505735 2.485457 7.888480 1.771825 1.769647 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:-.8369,1.1871,.3225;-.1858,-.2634,-1.2862;1.787,-1.1269,1.0542;2.5314,-.3954,-.0387;1.2718,.2345,.5619;1.0398,-2.3928,.6817;2.3371,-1.1528,2.4679;3.8421,.2603,.1659;.045,.3312,-.2509;4.87,.2933,-.6975;4.8754,-.3449,-2.0621;6.1512,1.0063,-.3446;-2.1584,1.3101,-.3078;-3.0688,.1853,.1607;-2.6541,2.6365,.0535;-3.2419,.0742,1.6511;-3.6165,-.6108,-.7654;-4.5574,-1.7616,-.5601;-3.0981,3.7174,.3371;-5.9213,-1.5101,-1.2234;2.3569,-.8113,-1.024;1.4089,1.0533,1.2576;1.704,-3.2557,.7974;.1787,-2.5417,1.3422;.6808,-2.3775,-.3475;3.0885,-1.9437,2.5655;2.8003,-.2091,2.7601;1.5325,-1.3652,3.1793;3.9727,.7657,1.1194;5.6948,-1.0701,-2.1377;3.9476,-.86,-2.3119;5.0598,.4124,-2.8338;7.0026,.3151,-.3766;6.3672,1.7992,-1.0714;6.1131,1.456,.6506;-2.026,1.259,-1.39;-3.6018,1.019,2.0722;-3.9456,-.7094,1.9297;-2.283,-.1436,2.1331;-3.3764,-.4079,-1.8084;-4.6988,-1.9796,.5006;-4.1077,-2.6573,-1.0075;-3.4882,4.6779,.5875;-6.4212,-.6476,-.7719;-5.809,-1.31,-2.2939;-6.5755,-2.3799,-1.1109; 0.5682800 0.1426742 0.1336506 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= 1.77D-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= 1090 1090 1090 1090 1090 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.219431610434 -852.268379595308 -0.048947984874 -852.268418701803 -0.000039106495 -852.268556335014 -0.000137633211 -852.268575859246 -0.000019524232 -852.268579784448 -0.000003925201 -852.268579991237 -0.000000206790 -852.268580013264 -0.000000022027 -852.268580013935 -0.000000000671 -852.268580014016 -0.000000000082 -852.268580014060 -0.000000000043 -852.268580014081 -0.000000000021 -852.268580014 12 8.480389935036e+02 -5.024933659261e+03 1.803000430397e+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. PT28814.400S 2024-10-10T13:36:45.000 -19.17295 -19.11587 -10.30638 -10.25919 -10.19718 -10.18509 -10.18478 -10.18266 -10.18157 -10.17637 -10.17478 -10.16937 -10.16489 -10.15999 -10.15832 -10.15649 -10.15485 -10.15462 -10.15375 -10.15365 -1.10820 -1.02395 -0.88214 -0.83507 -0.80491 -0.78839 -0.75275 -0.73900 -0.72096 -0.69516 -0.68799 -0.68581 -0.68311 -0.64211 -0.61277 -0.56772 -0.54950 -0.54217 -0.53477 -0.52840 -0.49791 -0.49605 -0.49328 -0.47106 -0.46562 -0.45181 -0.44454 -0.43326 -0.42903 -0.42542 -0.42287 -0.41019 -0.40517 -0.39655 -0.39054 -0.38303 -0.37883 -0.37857 -0.37696 -0.37107 -0.36818 -0.36474 -0.36170 -0.35082 -0.34606 -0.33424 -0.32744 -0.31968 -0.31671 -0.30413 -0.29189 -0.28285 -0.27927 -0.24943 -0.22657 -0.01494 -0.01188 0.00197 0.01073 0.01254 0.01610 0.01890 0.02024 0.02606 0.02990 0.03614 0.03820 0.03921 0.04205 0.04568 0.04925 0.05071 0.05493 0.05510 0.06140 0.06449 0.06475 0.07095 0.07307 0.07521 0.07888 0.08265 0.08387 0.08812 0.08995 0.09300 0.09803 0.10260 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1.07672 1.08130 1.08877 1.08987 1.09692 1.10017 1.10667 1.11354 1.11703 1.12162 1.12427 1.12764 1.13035 1.13756 1.13919 1.14154 1.14685 1.14967 1.15307 1.15800 1.16157 1.16526 1.16843 1.16910 1.17819 1.18341 1.19030 1.19175 1.19748 1.20221 1.20459 1.20914 1.21858 1.21882 1.23137 1.23276 1.23867 1.24516 1.24816 1.25098 1.25659 1.26156 1.26322 1.26884 1.27368 1.27727 1.27860 1.28648 1.28955 1.29546 1.30286 1.30405 1.30749 1.30969 1.31897 1.32538 1.33009 1.33624 1.33704 1.34569 1.34943 1.35063 1.36067 1.36204 1.37043 1.37304 1.38160 1.38204 1.38543 1.38981 1.39454 1.39914 1.40126 1.40467 1.41469 1.42540 1.43226 1.43434 1.43686 1.44254 1.44810 1.45215 1.45606 1.46084 1.46202 1.46577 1.47408 1.47654 1.48017 1.48583 1.49227 1.49310 1.50052 1.50776 1.52049 1.52541 1.53000 1.53467 1.54183 1.54587 1.55063 1.55782 1.56389 1.56925 1.57542 1.58279 1.58807 1.59374 1.59781 1.60310 1.61192 1.61528 1.61713 1.63345 1.63865 1.64873 1.65018 1.65542 1.66776 1.66996 1.67618 1.68421 1.69083 1.69592 1.70575 1.72013 1.72429 1.73103 1.74214 1.74946 1.75343 1.75972 1.76346 1.77349 1.78238 1.79411 1.80513 1.81536 1.82580 1.84011 1.84294 1.85163 1.86171 1.86705 1.87547 1.88273 1.89644 1.90484 1.91143 1.92372 1.92926 1.93352 1.93364 1.95323 1.95917 1.96734 1.98036 1.98345 1.98710 1.99419 1.99708 2.01490 2.01724 2.02766 2.03288 2.04239 2.04712 2.05956 2.06843 2.07414 2.08180 2.09003 2.10021 2.10256 2.12207 2.12788 2.13960 2.15188 2.15621 2.16151 2.16807 2.18075 2.18526 2.19331 2.20945 2.22421 2.22748 2.24079 2.24923 2.26018 2.27041 2.27563 2.29187 2.29911 2.31027 2.31898 2.33024 2.34653 2.35001 2.37696 2.38547 2.39917 2.40417 2.41040 2.42375 2.43683 2.44220 2.46722 2.48274 2.49074 2.51876 2.54616 2.55584 2.56785 2.58094 2.59750 2.62040 2.63333 2.65318 2.66780 2.67769 2.69040 2.70088 2.70669 2.71808 2.73866 2.77160 2.77325 2.78010 2.78645 2.80418 2.80926 2.81551 2.82300 2.82678 2.82884 2.83757 2.84508 2.84966 2.85045 2.86975 2.87572 2.88647 2.89040 2.89610 2.90190 2.91657 2.91947 2.92305 2.92537 2.93801 2.93997 2.95159 2.96642 2.96723 2.97470 2.97900 2.98293 2.98719 2.99020 3.00494 3.00760 3.01530 3.01772 3.02015 3.02798 3.03450 3.03493 3.04718 3.04891 3.05848 3.06147 3.06628 3.07113 3.08164 3.08801 3.09892 3.10864 3.11678 3.12989 3.13191 3.13638 3.13827 3.14997 3.15912 3.16221 3.16736 3.17448 3.17895 3.19058 3.19782 3.20654 3.21155 3.21534 3.22955 3.23221 3.23846 3.25037 3.25148 3.25979 3.26301 3.26691 3.27305 3.27397 3.27957 3.29012 3.29277 3.30126 3.30427 3.30943 3.31714 3.32875 3.33455 3.34081 3.34240 3.34703 3.35768 3.36523 3.36608 3.37467 3.37873 3.38198 3.39192 3.41175 3.41600 3.42275 3.43183 3.43423 3.44747 3.46109 3.47899 3.50307 3.50643 3.52547 3.53041 3.54839 3.55355 3.57304 3.57716 3.58958 3.60127 3.62448 3.62999 3.63565 3.64218 3.64707 3.65615 3.66816 3.68029 3.68460 3.68926 3.69684 3.70456 3.70978 3.72130 3.72561 3.73867 3.75008 3.76010 3.77478 3.78733 3.79483 3.80407 3.80517 3.82527 3.83064 3.84602 3.85422 3.86635 3.86736 3.87130 3.90073 3.90414 3.91156 3.91653 3.93137 3.93732 3.94994 3.96125 3.97504 3.97884 3.99211 4.00504 4.00954 4.02297 4.03418 4.04491 4.05931 4.07547 4.08065 4.08400 4.10642 4.13437 4.16094 4.16405 4.17191 4.20600 4.21097 4.23015 4.24966 4.25929 4.27443 4.28565 4.29326 4.30519 4.31139 4.32152 4.32848 4.33495 4.33974 4.34555 4.35510 4.35994 4.36174 4.36704 4.36998 4.37928 4.38114 4.38556 4.39373 4.39613 4.40367 4.40511 4.41948 4.42428 4.43546 4.43629 4.43707 4.44824 4.45343 4.46333 4.46904 4.47490 4.48748 4.50103 4.50477 4.50763 4.52528 4.52891 4.54396 4.54862 4.56495 4.56638 4.57023 4.57558 4.58788 4.59083 4.60026 4.60792 4.61462 4.62242 4.63615 4.65144 4.65959 4.66453 4.66666 4.68125 4.68675 4.69173 4.70171 4.71029 4.73113 4.73762 4.75824 4.77455 4.78511 4.79466 4.79806 4.80657 4.81340 4.84701 4.86559 4.88533 4.89307 4.91777 4.95685 4.98780 5.04706 5.08589 5.10877 5.11912 5.17232 5.18797 5.22830 5.29721 5.31731 5.33414 5.34918 5.39642 5.42615 5.45022 5.46750 5.48780 5.51482 5.53994 5.55440 5.55921 5.60611 5.60952 5.63721 5.66673 5.69289 5.71269 5.72627 5.74269 5.75070 5.76481 5.77087 5.78100 5.79309 5.79745 5.80741 5.81837 5.81996 5.82375 5.82631 5.84332 5.84800 5.86163 5.87035 5.88969 5.89642 5.91779 5.98789 6.01157 6.07842 6.12837 6.14447 6.17681 6.32991 6.35661 6.46879 6.61177 6.94955 7.01177 7.02760 7.08297 7.14030 7.14089 7.14826 7.16316 7.19310 7.19891 7.22309 7.23478 7.23575 7.24511 7.27891 7.29243 7.30528 7.30867 7.31143 7.33247 7.35453 7.35571 7.36749 7.39061 7.40692 7.41083 7.41861 7.42953 7.43803 7.44144 7.45750 7.46102 7.47104 7.48555 7.50622 7.50747 7.52595 7.57213 7.58480 7.60275 7.63846 7.64694 7.66807 7.67468 7.71709 7.72349 7.72847 7.74311 7.76686 7.77731 7.79041 7.80720 7.82026 7.83946 7.86263 7.93219 7.94912 7.96612 7.98868 7.99941 8.02586 8.05332 8.06217 8.06702 8.09568 8.10104 8.10685 8.11443 8.12200 8.13580 8.15138 8.16454 8.16545 8.19452 8.24186 8.28435 8.29463 8.32204 8.41019 8.42675 8.45250 8.49990 8.54092 8.59001 8.60964 8.63165 8.67775 8.71295 8.73758 8.75875 8.84354 9.04458 14.44334 14.45318 14.47327 14.50407 14.60469 14.70282 14.81153 14.98221 15.09636 15.23494 24.00714 24.23768 24.25848 24.33714 24.38272 24.44757 24.45353 24.49316 24.53175 24.55566 24.59526 24.67271 24.69135 24.76472 25.16195 25.72740 25.74680 27.03320 50.26490 50.50863 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 -0.487761 -0.794783 0.327205 0.330254 -0.223979 -0.579967 -0.493931 -0.649145 0.442267 0.449784 -0.554750 -0.582634 0.252380 0.464948 -0.038350 -0.770425 -0.480467 -0.042768 -0.152029 -0.602748 0.147332 0.132900 0.147202 0.159523 0.168948 0.151920 0.159074 0.152823 0.147800 0.164372 0.163632 0.163234 0.166980 0.165808 0.139358 0.177205 0.170158 0.152257 0.183471 0.148631 0.133795 0.158413 0.256121 0.160740 0.164486 0.150718 -0.00000 0.2881 -0.5952 1.9698 2.0778 -107.6737 -118.0930 -122.5667 0.3800 -1.3788 -0.0302 8.4374 -1.9818 -6.4556 0.3800 -1.3788 -0.0302 18.6716 31.3073 0.2649 -32.4834 -0.2644 -7.9033 5.0756 -1.5956 9.0364 -4.6722 -9063.9736 -1494.5967 -1120.5280 62.6429 -128.2555 -177.0776 58.0895 4.6531 -4.8618 -1696.3528 -1692.5086 -477.9862 42.2181 -35.2400 20.1128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 APULGAR 2024-10-10T00:00:00.000 0 Single Point Empenthrin_EZ CONF74 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.26858 RMSD=1.336e-09 Dipole=0.1146368,0.2693858,-0.7632429 Quadrupole=6.1932561,-1.3487318,-4.8445244,-1.0664577,0.6600013,0.1207559 PG=C01 [X(C18H26O2)] 0 -0.9042450736 -1.0221607151 -0.3778819017 0 -0.073506785 0.2588786501 1.2907419083 0 1.9100720787 1.0734827112 -1.0580722319 0 2.6093344362 0.2092314771 -0.0345427133 0 1.2792546582 -0.2606524904 -0.6296229157 0 1.2986924548 2.3792060108 -0.5881628184 0 2.4220709661 1.1337109871 -2.4849227232 0 3.8447672047 -0.5537949309 -0.3194586956 0 0.0711086965 -0.2903404246 0.2154988675 0 4.8874733148 -0.7367840051 0.5066567125 0 4.9908563236 -0.1867618963 1.9053254995 0 6.0839970022 -1.5448979083 0.0713352974 0 -2.2141760852 -1.0578545977 0.2867457434 0 -3.0240280583 0.1746484526 -0.0854947018 0 -2.8449702689 -2.3068066601 -0.1351371125 0 -3.2254461991 0.392699394 -1.5604726137 0 -3.4674781067 0.9607972393 0.9027772976 0 -4.2980984229 2.2058996651 0.7957382202 0 -3.3985154884 -3.3214021364 -0.466783521 0 -5.6616862587 2.0444386894 1.4871875907 0 2.5022026048 0.5786865393 0.9785803446 0 1.3181872504 -1.044538912 -1.3760685548 0 2.0396469434 3.1808385601 -0.6748316271 0 0.4386124333 2.6491345878 -1.2105786004 0 0.9674680025 2.335000037 0.449465049 0 3.2434053771 1.8544339379 -2.5605598516 0 2.7841153722 0.1700466922 -2.8466563682 0 1.622964281 1.4644630781 -3.1561911073 0 3.9005199484 -1.0099445333 -1.3045941564 0 5.8780764437 0.4516430305 1.9964442512 0 4.1240632705 0.3976439932 2.2147569783 0 5.1219683381 -1.003967309 2.6250340034 0 6.9986179532 -0.9407462712 0.1159384256 0 6.2418777615 -2.3977273096 0.7431806442 0 5.9760824626 -1.9271636503 -0.9467237231 0 -2.048594539 -1.0859465444 1.3651652961 0 -3.6858441336 -0.4863004353 -2.0241475409 0 -3.8574410599 1.2549698982 -1.7698553509 0 -2.2631633792 0.5478392389 -2.0597919982 0 -3.2202690308 0.6725503365 1.9238867943 0 -4.4461880864 2.5008551633 -0.2452251353 0 -3.7523511832 3.0259170894 1.2798681247 0 -3.8860730647 -4.2234985449 -0.7601221554 0 -6.254367757 1.2625119853 1.0025006829 0 -5.5405866912 1.7694906278 2.5398981504 0 -6.2317163391 2.9775449647 1.4469230345